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 1w8d_1_C DATA FIRST_RESID 36 DATA SEQUENCE TEALQSKFFS PLQKAXLPPN SFQGKVAFIT GGGTGLGKGX TTLLSSLGAQ DATA SEQUENCE CVIASRKXDV LKATAEQISS QTGNKVHAIQ CDVRDPDXVQ NTVSELIKVA DATA SEQUENCE GHPNIVINNA AGNFISPTER LSPNAWKTIT DIVLNGTAFV TLEIGKQLIK DATA SEQUENCE AQKGAAFLSI TTIYAETGSG FVVPSASAKA GVEAXSKSLA AEWGKYGXRF DATA SEQUENCE NVIQPGPIKT XXXXXXXXXT GTFEKEXIGR IPCGRLGTVE ELANLAAFLC DATA SEQUENCE SDYASWINGA VIKFDGGEEV LISGEFNDLR KVTKEQWDTI EEL 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.730 174.700 0.050 0.000 1.109 36 T CA 0.000 62.125 62.100 0.042 0.000 1.349 36 T CB 0.000 68.894 68.868 0.043 0.000 0.612 37 E N 0.797 121.022 120.200 0.042 0.000 2.413 37 E HA 0.594 4.925 4.350 -0.031 0.000 0.203 37 E C 1.995 178.617 176.600 0.036 0.000 0.957 37 E CA 0.726 57.153 56.400 0.045 0.000 0.950 37 E CB -0.062 29.659 29.700 0.036 0.000 0.957 37 E HN 0.366 nan 8.360 nan 0.000 0.497 38 A N 0.984 123.818 122.820 0.024 0.000 2.119 38 A HA 0.114 4.416 4.320 -0.031 0.000 0.216 38 A C 2.039 179.627 177.584 0.007 0.000 1.152 38 A CA 0.463 52.503 52.037 0.005 0.000 0.708 38 A CB -0.409 18.591 19.000 0.001 0.000 0.805 38 A HN 0.292 nan 8.150 nan 0.000 0.460 39 L N -1.087 120.164 121.223 0.047 0.000 2.131 39 L HA -0.160 4.161 4.340 -0.031 0.000 0.206 39 L C 2.710 179.598 176.870 0.030 0.000 1.087 39 L CA 1.231 56.137 54.840 0.109 0.000 0.767 39 L CB -0.262 41.844 42.059 0.077 0.000 0.917 39 L HN 0.419 nan 8.230 nan 0.000 0.441 40 Q N -1.570 118.249 119.800 0.031 0.000 2.245 40 Q HA -0.134 4.187 4.340 -0.031 0.000 0.201 40 Q C 2.378 178.434 176.000 0.093 0.000 0.955 40 Q CA 1.198 57.065 55.803 0.107 0.000 0.870 40 Q CB 0.040 28.913 28.738 0.226 0.000 0.945 40 Q HN 0.330 nan 8.270 nan 0.000 0.461 41 S N 0.505 116.222 115.700 0.029 0.000 2.355 41 S HA -0.117 4.334 4.470 -0.031 0.000 0.222 41 S C 1.826 176.389 174.600 -0.063 0.000 1.031 41 S CA 1.135 59.334 58.200 -0.002 0.000 0.993 41 S CB 0.103 63.292 63.200 -0.018 0.000 0.859 41 S HN 0.194 nan 8.310 nan 0.000 0.453 42 K N -0.892 119.410 120.400 -0.163 0.000 2.128 42 K HA 0.113 4.414 4.320 -0.031 0.000 0.202 42 K C 1.464 177.806 176.600 -0.430 0.000 1.050 42 K CA 0.868 56.943 56.287 -0.353 0.000 0.966 42 K CB -0.130 32.030 32.500 -0.566 0.000 0.759 42 K HN 0.416 nan 8.250 nan 0.000 0.454 43 F N -0.808 119.019 119.950 -0.205 0.000 2.743 43 F HA 0.105 4.613 4.527 -0.032 0.000 0.297 43 F C 0.911 176.537 175.800 -0.289 0.000 1.131 43 F CA 0.361 58.175 58.000 -0.309 0.000 1.426 43 F CB 0.400 39.118 39.000 -0.470 0.000 1.116 43 F HN -0.087 nan 8.300 nan 0.000 0.583 44 F N -0.765 119.255 119.950 0.117 0.000 2.791 44 F HA 0.183 4.692 4.527 -0.030 0.000 0.308 44 F C 0.975 176.789 175.800 0.022 0.000 1.138 44 F CA -0.763 57.274 58.000 0.062 0.000 1.294 44 F CB 0.258 39.284 39.000 0.044 0.000 0.975 44 F HN -0.284 nan 8.300 nan 0.000 0.512 45 S N 3.588 119.373 115.700 0.142 0.000 2.516 45 S HA 0.186 4.637 4.470 -0.031 0.000 0.282 45 S C -1.975 172.671 174.600 0.077 0.000 1.286 45 S CA -1.335 56.907 58.200 0.070 0.000 1.066 45 S CB 0.245 63.444 63.200 -0.003 0.000 0.884 45 S HN 0.048 nan 8.310 nan 0.000 0.491 46 P HA 0.136 nan 4.420 nan 0.000 0.268 46 P C -0.835 176.496 177.300 0.052 0.000 1.204 46 P CA -0.216 62.924 63.100 0.067 0.000 0.768 46 P CB 0.365 32.101 31.700 0.060 0.000 0.842 47 L N 3.869 125.126 121.223 0.057 0.000 2.321 47 L HA 0.187 4.509 4.340 -0.031 0.000 0.272 47 L C 1.119 178.013 176.870 0.040 0.000 1.050 47 L CA -0.108 54.756 54.840 0.040 0.000 0.893 47 L CB 0.310 42.390 42.059 0.035 0.000 1.272 47 L HN 0.362 nan 8.230 nan 0.000 0.435 48 Q N 2.448 122.268 119.800 0.034 0.000 2.228 48 Q HA 0.022 4.344 4.340 -0.031 0.000 0.211 48 Q C -0.141 175.873 176.000 0.024 0.000 0.890 48 Q CA 0.051 55.873 55.803 0.033 0.000 0.953 48 Q CB 0.300 29.056 28.738 0.031 0.000 1.053 48 Q HN 0.543 nan 8.270 nan 0.000 0.471 49 K N -1.456 118.957 120.400 0.021 0.000 2.211 49 K HA 0.730 5.031 4.320 -0.031 0.000 0.237 49 K C -0.259 176.354 176.600 0.021 0.000 1.002 49 K CA -0.775 55.524 56.287 0.019 0.000 0.885 49 K CB 1.076 33.584 32.500 0.014 0.000 1.136 49 K HN -0.106 nan 8.250 nan 0.000 0.448 53 P HA 0.371 nan 4.420 nan 0.000 0.276 53 P C -2.567 174.765 177.300 0.052 0.000 1.230 53 P CA -1.188 61.936 63.100 0.039 0.000 0.776 53 P CB -0.136 31.593 31.700 0.049 0.000 0.888 54 P HA -0.129 nan 4.420 nan 0.000 0.263 54 P C 0.439 177.770 177.300 0.052 0.000 1.168 54 P CA 0.906 64.037 63.100 0.052 0.000 0.759 54 P CB -0.050 31.672 31.700 0.037 0.000 0.782 55 N N 0.910 119.651 118.700 0.068 0.000 2.713 55 N HA -0.214 4.507 4.740 -0.031 0.000 0.251 55 N C 0.743 176.280 175.510 0.045 0.000 1.117 55 N CA 1.289 54.378 53.050 0.065 0.000 0.770 55 N CB -1.501 37.012 38.487 0.044 0.000 1.137 55 N HN 0.377 nan 8.380 nan 0.000 0.566 56 S N -1.910 113.805 115.700 0.024 0.000 2.447 56 S HA -0.029 4.422 4.470 -0.031 0.000 0.233 56 S C 1.289 175.763 174.600 -0.209 0.000 1.006 56 S CA 0.752 58.897 58.200 -0.092 0.000 0.957 56 S CB -0.296 62.834 63.200 -0.118 0.000 0.773 56 S HN 0.392 nan 8.310 nan 0.000 0.507 57 F N 2.126 122.100 119.950 0.039 0.000 2.639 57 F HA 0.314 4.822 4.527 -0.032 0.000 0.300 57 F C 1.023 176.831 175.800 0.013 0.000 1.109 57 F CA -0.915 57.098 58.000 0.023 0.000 1.335 57 F CB 0.017 39.031 39.000 0.024 0.000 1.014 57 F HN 0.240 nan 8.300 nan 0.000 0.537 58 Q N 0.551 120.431 119.800 0.133 0.000 2.286 58 Q HA 0.292 4.614 4.340 -0.031 0.000 0.290 58 Q C 1.233 177.274 176.000 0.070 0.000 1.049 58 Q CA 1.095 56.950 55.803 0.085 0.000 0.923 58 Q CB 0.765 29.532 28.738 0.050 0.000 1.183 58 Q HN 0.504 nan 8.270 nan 0.000 0.383 59 G N 2.627 111.464 108.800 0.062 0.000 2.179 59 G HA2 -0.216 3.726 3.960 -0.031 0.000 0.260 59 G HA3 -0.216 3.726 3.960 -0.031 0.000 0.260 59 G C -0.326 174.609 174.900 0.059 0.000 0.977 59 G CA 0.236 45.364 45.100 0.046 0.000 0.641 59 G HN 0.557 nan 8.290 nan 0.000 0.533 60 K N 0.305 120.762 120.400 0.096 0.000 2.138 60 K HA 0.672 4.973 4.320 -0.031 0.000 0.263 60 K C -0.188 176.454 176.600 0.070 0.000 0.965 60 K CA -0.609 55.744 56.287 0.111 0.000 0.868 60 K CB 2.536 35.179 32.500 0.238 0.000 1.083 60 K HN 0.569 nan 8.250 nan 0.000 0.443 61 V N 0.986 120.925 119.914 0.041 0.000 2.417 61 V HA 0.680 4.781 4.120 -0.031 0.000 0.291 61 V C -0.891 175.199 176.094 -0.007 0.000 1.024 61 V CA -0.539 61.770 62.300 0.016 0.000 0.861 61 V CB 1.200 33.032 31.823 0.015 0.000 0.985 61 V HN 0.818 nan 8.190 nan 0.000 0.436 62 A N 6.540 129.343 122.820 -0.029 0.000 2.304 62 A HA 0.823 5.125 4.320 -0.031 0.000 0.323 62 A C -1.130 176.473 177.584 0.032 0.000 1.195 62 A CA -0.514 51.490 52.037 -0.056 0.000 0.826 62 A CB 0.988 19.894 19.000 -0.157 0.000 1.184 62 A HN 1.171 nan 8.150 nan 0.000 0.496 63 F N 2.859 122.731 119.950 -0.130 0.000 2.449 63 F HA 0.734 5.242 4.527 -0.031 0.000 0.342 63 F C -1.004 174.736 175.800 -0.100 0.000 1.127 63 F CA -1.056 56.884 58.000 -0.100 0.000 0.975 63 F CB 1.271 40.213 39.000 -0.097 0.000 1.146 63 F HN 0.376 nan 8.300 nan 0.000 0.444 64 I N 5.308 125.455 120.570 -0.705 0.000 2.468 64 I HA 0.242 4.393 4.170 -0.031 0.000 0.284 64 I C -0.191 175.543 176.117 -0.639 0.000 1.038 64 I CA -0.629 60.358 61.300 -0.521 0.000 1.083 64 I CB 2.043 39.867 38.000 -0.294 0.000 1.223 64 I HN 0.657 nan 8.210 nan 0.000 0.443 65 T N 1.733 115.981 114.554 -0.510 0.000 2.918 65 T HA 0.451 4.782 4.350 -0.031 0.000 0.302 65 T C 1.220 175.806 174.700 -0.190 0.000 1.045 65 T CA 0.181 62.096 62.100 -0.309 0.000 1.114 65 T CB 1.296 70.087 68.868 -0.128 0.000 0.965 65 T HN 1.192 nan 8.240 nan 0.000 0.540 66 G N 1.528 110.244 108.800 -0.141 0.000 2.203 66 G HA2 -0.203 3.738 3.960 -0.031 0.000 0.263 66 G HA3 -0.203 3.738 3.960 -0.031 0.000 0.263 66 G C 0.986 175.817 174.900 -0.115 0.000 1.012 66 G CA 0.283 45.321 45.100 -0.103 0.000 0.749 66 G HN 1.494 nan 8.290 nan 0.000 0.512 67 G N -0.254 108.454 108.800 -0.153 0.000 2.625 67 G HA2 0.288 4.229 3.960 -0.031 0.000 0.214 67 G HA3 0.288 4.229 3.960 -0.031 0.000 0.214 67 G C 1.410 176.248 174.900 -0.104 0.000 1.132 67 G CA 1.231 46.243 45.100 -0.147 0.000 0.782 67 G HN 1.274 nan 8.290 nan 0.000 0.538 68 G N -0.513 108.235 108.800 -0.086 0.000 2.744 68 G HA2 0.319 4.260 3.960 -0.031 0.000 0.211 68 G HA3 0.319 4.260 3.960 -0.031 0.000 0.211 68 G C 0.830 175.700 174.900 -0.051 0.000 1.146 68 G CA 1.097 46.158 45.100 -0.064 0.000 0.787 68 G HN 0.650 nan 8.290 nan 0.000 0.534 69 T N -3.959 110.565 114.554 -0.050 0.000 2.858 69 T HA 0.606 4.937 4.350 -0.031 0.000 0.285 69 T C 1.362 176.040 174.700 -0.037 0.000 1.052 69 T CA 0.493 62.570 62.100 -0.038 0.000 1.009 69 T CB 1.501 70.350 68.868 -0.032 0.000 1.241 69 T HN 1.001 nan 8.240 nan 0.000 0.542 70 G N 0.866 109.651 108.800 -0.025 0.000 2.699 70 G HA2 -0.317 3.624 3.960 -0.031 0.000 0.408 70 G HA3 -0.317 3.624 3.960 -0.031 0.000 0.408 70 G C 0.897 175.781 174.900 -0.026 0.000 1.112 70 G CA 1.296 46.385 45.100 -0.019 0.000 0.885 70 G HN 0.857 nan 8.290 nan 0.000 0.690 71 L N 1.836 123.043 121.223 -0.028 0.000 2.056 71 L HA 0.153 4.474 4.340 -0.031 0.000 0.207 71 L C 3.348 180.182 176.870 -0.060 0.000 1.078 71 L CA 2.510 57.327 54.840 -0.038 0.000 0.749 71 L CB -1.170 40.868 42.059 -0.035 0.000 0.901 71 L HN 0.652 nan 8.230 nan 0.000 0.433 72 G N -0.676 108.084 108.800 -0.068 0.000 2.440 72 G HA2 -0.347 3.595 3.960 -0.031 0.000 0.218 72 G HA3 -0.347 3.595 3.960 -0.031 0.000 0.218 72 G C 1.750 176.597 174.900 -0.088 0.000 1.154 72 G CA 1.094 46.140 45.100 -0.090 0.000 0.767 72 G HN 0.383 nan 8.290 nan 0.000 0.552 73 K N 0.597 120.956 120.400 -0.068 0.000 2.025 73 K HA 0.076 4.377 4.320 -0.031 0.000 0.207 73 K C 1.811 178.378 176.600 -0.056 0.000 1.049 73 K CA 0.717 56.968 56.287 -0.060 0.000 0.933 73 K CB -0.618 31.855 32.500 -0.045 0.000 0.714 73 K HN 0.261 nan 8.250 nan 0.000 0.438 77 T N 3.189 117.706 114.554 -0.062 0.000 2.635 77 T HA -0.104 4.227 4.350 -0.031 0.000 0.267 77 T C 1.852 176.530 174.700 -0.036 0.000 1.040 77 T CA 1.878 63.953 62.100 -0.041 0.000 1.156 77 T CB -0.417 68.433 68.868 -0.030 0.000 0.863 77 T HN 0.135 nan 8.240 nan 0.000 0.430 78 L N 0.806 122.003 121.223 -0.042 0.000 1.994 78 L HA 0.018 4.339 4.340 -0.031 0.000 0.208 78 L C 2.268 179.113 176.870 -0.041 0.000 1.071 78 L CA 1.598 56.423 54.840 -0.025 0.000 0.745 78 L CB -0.689 41.357 42.059 -0.020 0.000 0.892 78 L HN 0.257 nan 8.230 nan 0.000 0.431 79 L N -1.397 119.747 121.223 -0.131 0.000 2.042 79 L HA -0.232 4.089 4.340 -0.031 0.000 0.210 79 L C 2.672 179.471 176.870 -0.118 0.000 1.076 79 L CA 1.521 56.207 54.840 -0.256 0.000 0.749 79 L CB -0.880 40.938 42.059 -0.402 0.000 0.893 79 L HN 0.296 nan 8.230 nan 0.000 0.432 80 S N -0.301 115.355 115.700 -0.073 0.000 2.356 80 S HA -0.177 4.274 4.470 -0.031 0.000 0.223 80 S C 2.209 176.817 174.600 0.014 0.000 1.032 80 S CA 1.563 59.748 58.200 -0.024 0.000 1.005 80 S CB -0.194 62.991 63.200 -0.024 0.000 0.867 80 S HN 0.625 nan 8.310 nan 0.000 0.449 81 S N 0.944 116.654 115.700 0.016 0.000 2.469 81 S HA 0.039 4.490 4.470 -0.031 0.000 0.238 81 S C 1.387 176.029 174.600 0.070 0.000 0.998 81 S CA 0.789 59.011 58.200 0.036 0.000 0.957 81 S CB -0.519 62.697 63.200 0.028 0.000 0.764 81 S HN 0.533 nan 8.310 nan 0.000 0.514 82 L N 0.675 121.964 121.223 0.109 0.000 2.628 82 L HA 0.413 4.735 4.340 -0.031 0.000 0.229 82 L C 1.677 178.671 176.870 0.207 0.000 1.137 82 L CA 0.256 55.214 54.840 0.196 0.000 0.909 82 L CB -0.251 42.039 42.059 0.386 0.000 1.137 82 L HN 0.557 nan 8.230 nan 0.000 0.470 83 G N 0.096 108.975 108.800 0.131 0.000 2.144 83 G HA2 -0.216 3.725 3.960 -0.031 0.000 0.218 83 G HA3 -0.216 3.725 3.960 -0.031 0.000 0.218 83 G C 0.333 175.300 174.900 0.111 0.000 0.988 83 G CA -0.105 45.060 45.100 0.109 0.000 0.659 83 G HN 0.451 nan 8.290 nan 0.000 0.522 84 A N -0.142 122.736 122.820 0.097 0.000 2.388 84 A HA 0.664 4.965 4.320 -0.031 0.000 0.257 84 A C 0.599 178.190 177.584 0.012 0.000 1.095 84 A CA 0.467 52.530 52.037 0.044 0.000 0.791 84 A CB 0.506 19.452 19.000 -0.090 0.000 1.029 84 A HN 0.626 nan 8.150 nan 0.000 0.489 85 Q N 1.503 121.314 119.800 0.018 0.000 2.389 85 Q HA 0.333 4.655 4.340 -0.031 0.000 0.244 85 Q C -1.117 174.886 176.000 0.006 0.000 1.056 85 Q CA -0.374 55.438 55.803 0.014 0.000 0.908 85 Q CB 0.150 28.899 28.738 0.019 0.000 1.273 85 Q HN 0.792 nan 8.270 nan 0.000 0.471 86 C N 3.232 122.531 119.300 -0.002 0.000 2.401 86 C HA 0.613 5.054 4.460 -0.031 0.000 0.365 86 C C -0.142 174.867 174.990 0.032 0.000 1.250 86 C CA -0.676 58.334 59.018 -0.013 0.000 2.131 86 C CB 0.785 28.495 27.740 -0.050 0.000 2.445 86 C HN 0.592 nan 8.230 nan 0.000 0.550 87 V N 4.861 124.803 119.914 0.046 0.000 2.525 87 V HA 0.477 4.578 4.120 -0.031 0.000 0.299 87 V C -0.125 175.949 176.094 -0.034 0.000 1.034 87 V CA -0.208 62.160 62.300 0.114 0.000 0.863 87 V CB 1.247 33.236 31.823 0.277 0.000 0.999 87 V HN 0.778 nan 8.190 nan 0.000 0.423 88 I N 1.886 122.414 120.570 -0.070 0.000 2.562 88 I HA 1.042 5.193 4.170 -0.031 0.000 0.301 88 I C -0.101 175.921 176.117 -0.157 0.000 1.003 88 I CA -0.789 60.393 61.300 -0.196 0.000 1.127 88 I CB 2.138 40.053 38.000 -0.142 0.000 1.304 88 I HN 0.619 nan 8.210 nan 0.000 0.446 89 A N 3.837 126.512 122.820 -0.243 0.000 2.437 89 A HA 0.833 5.134 4.320 -0.031 0.000 0.293 89 A C -0.456 177.077 177.584 -0.085 0.000 1.038 89 A CA 0.087 52.062 52.037 -0.103 0.000 0.708 89 A CB 1.325 20.336 19.000 0.018 0.000 1.251 89 A HN 1.174 nan 8.150 nan 0.000 0.409 90 S N 1.956 117.638 115.700 -0.031 0.000 2.714 90 S HA 0.524 4.975 4.470 -0.031 0.000 0.280 90 S C 0.430 175.029 174.600 -0.002 0.000 1.200 90 S CA -0.508 57.680 58.200 -0.020 0.000 0.900 90 S CB 0.545 63.719 63.200 -0.043 0.000 1.235 90 S HN 0.605 nan 8.310 nan 0.000 0.512 91 R N 0.635 121.134 120.500 -0.002 0.000 2.066 91 R HA 0.304 4.626 4.340 -0.031 0.000 0.224 91 R C 0.365 176.665 176.300 -0.000 0.000 1.122 91 R CA 0.689 56.792 56.100 0.006 0.000 0.974 91 R CB -0.320 29.985 30.300 0.009 0.000 0.871 91 R HN 0.489 nan 8.270 nan 0.000 0.435 95 V N 1.567 121.466 119.914 -0.024 0.000 2.379 95 V HA -0.083 4.018 4.120 -0.031 0.000 0.245 95 V C 2.801 178.874 176.094 -0.036 0.000 1.044 95 V CA 1.242 63.527 62.300 -0.027 0.000 1.036 95 V CB -0.577 31.232 31.823 -0.024 0.000 0.664 95 V HN 0.134 nan 8.190 nan 0.000 0.453 96 L N 0.095 121.293 121.223 -0.041 0.000 2.012 96 L HA -0.164 4.157 4.340 -0.031 0.000 0.210 96 L C 2.479 179.313 176.870 -0.060 0.000 1.073 96 L CA 1.924 56.732 54.840 -0.054 0.000 0.748 96 L CB -0.801 41.225 42.059 -0.056 0.000 0.891 96 L HN 0.223 nan 8.230 nan 0.000 0.431 97 K N -1.276 119.089 120.400 -0.058 0.000 2.025 97 K HA -0.118 4.183 4.320 -0.031 0.000 0.207 97 K C 2.019 178.592 176.600 -0.045 0.000 1.049 97 K CA 1.238 57.488 56.287 -0.062 0.000 0.933 97 K CB -0.312 32.154 32.500 -0.057 0.000 0.714 97 K HN 0.387 nan 8.250 nan 0.000 0.438 98 A N 1.150 123.949 122.820 -0.035 0.000 1.859 98 A HA -0.221 4.080 4.320 -0.031 0.000 0.217 98 A C 2.338 179.905 177.584 -0.028 0.000 1.198 98 A CA 2.560 54.580 52.037 -0.027 0.000 0.629 98 A CB -1.290 17.696 19.000 -0.022 0.000 0.830 98 A HN 0.309 nan 8.150 nan 0.000 0.446 99 T N 0.257 114.791 114.554 -0.033 0.000 2.665 99 T HA -0.113 4.218 4.350 -0.031 0.000 0.268 99 T C 2.196 176.874 174.700 -0.036 0.000 1.035 99 T CA 2.070 64.149 62.100 -0.034 0.000 1.151 99 T CB -0.599 68.245 68.868 -0.041 0.000 0.862 99 T HN 0.666 nan 8.240 nan 0.000 0.438 100 A N 1.037 123.831 122.820 -0.044 0.000 1.940 100 A HA -0.146 4.155 4.320 -0.031 0.000 0.219 100 A C 2.192 179.759 177.584 -0.029 0.000 1.176 100 A CA 1.927 53.939 52.037 -0.042 0.000 0.631 100 A CB -0.555 18.408 19.000 -0.062 0.000 0.814 100 A HN 0.542 nan 8.150 nan 0.000 0.446 101 E N -0.963 119.220 120.200 -0.029 0.000 2.072 101 E HA -0.171 4.161 4.350 -0.031 0.000 0.190 101 E C 2.278 178.870 176.600 -0.014 0.000 0.982 101 E CA 1.120 57.508 56.400 -0.019 0.000 0.803 101 E CB -0.124 29.564 29.700 -0.019 0.000 0.755 101 E HN 0.720 nan 8.360 nan 0.000 0.453 102 Q N 0.251 120.041 119.800 -0.016 0.000 2.079 102 Q HA -0.168 4.154 4.340 -0.031 0.000 0.200 102 Q C 2.102 178.096 176.000 -0.011 0.000 0.974 102 Q CA 1.205 57.000 55.803 -0.013 0.000 0.840 102 Q CB 0.034 28.763 28.738 -0.014 0.000 0.898 102 Q HN 0.328 nan 8.270 nan 0.000 0.430 103 I N -0.213 120.348 120.570 -0.015 0.000 2.233 103 I HA -0.207 3.944 4.170 -0.031 0.000 0.243 103 I C 2.520 178.633 176.117 -0.007 0.000 1.093 103 I CA 0.670 61.962 61.300 -0.014 0.000 1.380 103 I CB -0.242 37.745 38.000 -0.022 0.000 1.067 103 I HN 0.076 nan 8.210 nan 0.000 0.413 104 S N 0.303 115.999 115.700 -0.006 0.000 2.400 104 S HA -0.200 4.251 4.470 -0.031 0.000 0.232 104 S C 2.199 176.801 174.600 0.004 0.000 1.025 104 S CA 1.874 60.075 58.200 0.002 0.000 0.993 104 S CB -0.285 62.918 63.200 0.005 0.000 0.808 104 S HN 0.637 nan 8.310 nan 0.000 0.478 105 S N 0.021 115.721 115.700 0.001 0.000 2.446 105 S HA 0.051 4.503 4.470 -0.031 0.000 0.225 105 S C 1.745 176.347 174.600 0.003 0.000 1.016 105 S CA 0.526 58.728 58.200 0.002 0.000 0.943 105 S CB -0.267 62.933 63.200 0.000 0.000 0.786 105 S HN 0.576 nan 8.310 nan 0.000 0.508 106 Q N 0.884 120.685 119.800 0.002 0.000 2.398 106 Q HA 0.001 4.322 4.340 -0.031 0.000 0.204 106 Q C 1.582 177.585 176.000 0.006 0.000 0.932 106 Q CA 1.443 57.248 55.803 0.003 0.000 0.916 106 Q CB 0.102 28.840 28.738 0.000 0.000 1.024 106 Q HN 0.865 nan 8.270 nan 0.000 0.504 107 T N -5.988 108.571 114.554 0.007 0.000 2.955 107 T HA 0.268 4.599 4.350 -0.031 0.000 0.251 107 T C 1.194 175.903 174.700 0.015 0.000 1.002 107 T CA 0.616 62.723 62.100 0.012 0.000 0.970 107 T CB 0.703 69.578 68.868 0.011 0.000 1.091 107 T HN 0.287 nan 8.240 nan 0.000 0.495 108 G N 2.097 110.904 108.800 0.012 0.000 2.160 108 G HA2 -0.205 3.736 3.960 -0.031 0.000 0.251 108 G HA3 -0.205 3.736 3.960 -0.031 0.000 0.251 108 G C -0.322 174.589 174.900 0.017 0.000 1.008 108 G CA 0.032 45.141 45.100 0.014 0.000 0.724 108 G HN 0.667 nan 8.290 nan 0.000 0.514 109 N N 0.123 118.833 118.700 0.017 0.000 2.240 109 N HA 0.441 5.162 4.740 -0.031 0.000 0.302 109 N C -0.030 175.492 175.510 0.019 0.000 1.106 109 N CA -0.631 52.431 53.050 0.020 0.000 0.778 109 N CB 1.484 39.984 38.487 0.023 0.000 1.431 109 N HN 0.619 nan 8.380 nan 0.000 0.479 110 K N -0.557 119.858 120.400 0.025 0.000 2.322 110 K HA 0.404 4.706 4.320 -0.031 0.000 0.283 110 K C -0.730 175.894 176.600 0.041 0.000 1.042 110 K CA -0.473 55.836 56.287 0.036 0.000 0.958 110 K CB 0.612 33.140 32.500 0.047 0.000 0.984 110 K HN 0.111 nan 8.250 nan 0.000 0.473 111 V N 4.151 124.089 119.914 0.041 0.000 2.313 111 V HA 0.108 4.209 4.120 -0.031 0.000 0.278 111 V C -0.082 176.053 176.094 0.070 0.000 1.017 111 V CA -0.829 61.493 62.300 0.037 0.000 0.823 111 V CB 0.513 32.335 31.823 -0.002 0.000 1.010 111 V HN 0.786 nan 8.190 nan 0.000 0.443 112 H N 3.308 122.378 119.070 -0.001 0.000 2.582 112 H HA 0.654 5.191 4.556 -0.031 0.000 0.345 112 H C -0.083 175.249 175.328 0.007 0.000 1.104 112 H CA -0.008 56.044 56.048 0.007 0.000 1.390 112 H CB 1.852 31.625 29.762 0.017 0.000 1.461 112 H HN 0.762 nan 8.280 nan 0.000 0.551 113 A N 5.749 128.349 122.820 -0.367 0.000 2.317 113 A HA 0.574 4.875 4.320 -0.031 0.000 0.327 113 A C -0.602 176.885 177.584 -0.161 0.000 1.178 113 A CA -0.645 51.271 52.037 -0.201 0.000 0.817 113 A CB 0.611 19.506 19.000 -0.175 0.000 1.189 113 A HN 0.680 nan 8.150 nan 0.000 0.489 114 I N 1.481 122.047 120.570 -0.008 0.000 2.534 114 I HA 0.249 4.400 4.170 -0.031 0.000 0.288 114 I C -0.087 176.055 176.117 0.043 0.000 1.077 114 I CA -0.419 60.915 61.300 0.056 0.000 1.051 114 I CB 2.079 40.177 38.000 0.165 0.000 1.234 114 I HN 0.780 nan 8.210 nan 0.000 0.425 115 Q N 4.753 124.570 119.800 0.029 0.000 2.313 115 Q HA 0.334 4.655 4.340 -0.031 0.000 0.266 115 Q C -1.264 174.768 176.000 0.053 0.000 0.989 115 Q CA 0.179 55.999 55.803 0.028 0.000 0.890 115 Q CB 1.359 30.107 28.738 0.017 0.000 1.200 115 Q HN 0.772 nan 8.270 nan 0.000 0.396 116 C N 4.267 123.600 119.300 0.055 0.000 2.871 116 C HA 0.246 4.687 4.460 -0.031 0.000 0.378 116 C C -1.455 173.575 174.990 0.067 0.000 1.052 116 C CA -0.833 58.231 59.018 0.077 0.000 1.250 116 C CB 1.651 29.467 27.740 0.128 0.000 1.689 116 C HN 0.905 nan 8.230 nan 0.000 0.506 117 D N 3.110 123.551 120.400 0.069 0.000 2.347 117 D HA 0.224 4.845 4.640 -0.031 0.000 0.235 117 D C 1.363 177.727 176.300 0.107 0.000 1.149 117 D CA 0.015 54.059 54.000 0.072 0.000 0.850 117 D CB 1.814 42.652 40.800 0.064 0.000 1.061 117 D HN 0.650 nan 8.370 nan 0.000 0.487 118 V N 3.466 123.448 119.914 0.113 0.000 2.720 118 V HA -0.167 3.934 4.120 -0.031 0.000 0.256 118 V C 1.855 178.091 176.094 0.237 0.000 1.082 118 V CA 1.281 63.679 62.300 0.163 0.000 1.101 118 V CB -0.790 31.110 31.823 0.128 0.000 0.693 118 V HN 0.584 nan 8.190 nan 0.000 0.479 119 R N 1.066 121.682 120.500 0.194 0.000 2.313 119 R HA 0.151 4.473 4.340 -0.031 0.000 0.199 119 R C 0.024 176.519 176.300 0.326 0.000 0.958 119 R CA 0.711 56.973 56.100 0.270 0.000 1.047 119 R CB -0.531 29.859 30.300 0.150 0.000 0.955 119 R HN 0.572 nan 8.270 nan 0.000 0.481 120 D N 1.262 121.788 120.400 0.209 0.000 2.392 120 D HA 0.241 4.862 4.640 -0.031 0.000 0.228 120 D C -1.864 174.430 176.300 -0.009 0.000 1.074 120 D CA -2.633 51.420 54.000 0.088 0.000 0.838 120 D CB 2.052 42.886 40.800 0.057 0.000 1.067 120 D HN -0.179 nan 8.370 nan 0.000 0.511 121 P HA -0.054 nan 4.420 nan 0.000 0.217 121 P C -0.202 177.004 177.300 -0.157 0.000 1.150 121 P CA 0.674 63.549 63.100 -0.375 0.000 0.832 121 P CB 0.229 31.552 31.700 -0.628 0.000 0.787 125 Q N 1.057 120.847 119.800 -0.016 0.000 2.062 125 Q HA -0.303 4.018 4.340 -0.031 0.000 0.209 125 Q C 1.833 177.811 176.000 -0.037 0.000 0.996 125 Q CA 2.951 58.734 55.803 -0.033 0.000 0.859 125 Q CB -0.201 28.512 28.738 -0.041 0.000 0.920 125 Q HN 0.810 nan 8.270 nan 0.000 0.415 126 N N -1.127 117.560 118.700 -0.022 0.000 2.036 126 N HA -0.170 4.552 4.740 -0.031 0.000 0.195 126 N C 1.773 177.271 175.510 -0.020 0.000 1.037 126 N CA 1.770 54.810 53.050 -0.017 0.000 0.855 126 N CB -0.209 38.279 38.487 0.001 0.000 1.033 126 N HN 0.217 nan 8.380 nan 0.000 0.423 127 T N 0.814 115.367 114.554 -0.002 0.000 2.684 127 T HA -0.105 4.226 4.350 -0.031 0.000 0.267 127 T C 2.177 176.810 174.700 -0.111 0.000 1.036 127 T CA 0.948 63.053 62.100 0.008 0.000 1.148 127 T CB -0.356 68.568 68.868 0.094 0.000 0.863 127 T HN 0.015 nan 8.240 nan 0.000 0.436 128 V N 1.065 120.876 119.914 -0.171 0.000 2.261 128 V HA -0.186 3.915 4.120 -0.031 0.000 0.246 128 V C 2.699 178.670 176.094 -0.206 0.000 1.047 128 V CA 2.010 64.150 62.300 -0.267 0.000 1.015 128 V CB -0.991 30.716 31.823 -0.194 0.000 0.642 128 V HN 0.476 nan 8.190 nan 0.000 0.446 129 S N -0.802 114.817 115.700 -0.135 0.000 2.368 129 S HA -0.327 4.124 4.470 -0.031 0.000 0.226 129 S C 2.137 176.670 174.600 -0.113 0.000 1.044 129 S CA 2.304 60.433 58.200 -0.117 0.000 1.062 129 S CB -0.393 62.762 63.200 -0.075 0.000 0.931 129 S HN 0.697 nan 8.310 nan 0.000 0.440 130 E N 0.014 120.168 120.200 -0.076 0.000 2.110 130 E HA -0.186 4.145 4.350 -0.031 0.000 0.193 130 E C 2.154 178.706 176.600 -0.080 0.000 0.988 130 E CA 1.366 57.735 56.400 -0.052 0.000 0.804 130 E CB -0.221 29.487 29.700 0.013 0.000 0.745 130 E HN 0.592 nan 8.360 nan 0.000 0.458 131 L N 0.088 121.249 121.223 -0.103 0.000 2.056 131 L HA -0.101 4.220 4.340 -0.031 0.000 0.207 131 L C 2.084 178.856 176.870 -0.164 0.000 1.078 131 L CA 1.445 56.217 54.840 -0.113 0.000 0.749 131 L CB -0.233 41.710 42.059 -0.194 0.000 0.901 131 L HN 0.091 nan 8.230 nan 0.000 0.433 132 I N -0.347 120.088 120.570 -0.225 0.000 2.252 132 I HA -0.250 3.901 4.170 -0.031 0.000 0.245 132 I C 2.430 178.429 176.117 -0.197 0.000 1.102 132 I CA 1.333 62.456 61.300 -0.296 0.000 1.385 132 I CB -0.202 37.536 38.000 -0.437 0.000 1.064 132 I HN 0.258 nan 8.210 nan 0.000 0.414 133 K N 0.274 120.582 120.400 -0.152 0.000 2.025 133 K HA -0.131 4.171 4.320 -0.031 0.000 0.207 133 K C 1.829 178.355 176.600 -0.123 0.000 1.049 133 K CA 1.593 57.811 56.287 -0.115 0.000 0.933 133 K CB -0.174 32.270 32.500 -0.094 0.000 0.714 133 K HN 0.346 nan 8.250 nan 0.000 0.438 134 V N -3.591 116.227 119.914 -0.161 0.000 3.506 134 V HA 0.310 4.411 4.120 -0.031 0.000 0.263 134 V C 1.262 177.259 176.094 -0.163 0.000 1.203 134 V CA 1.133 63.300 62.300 -0.220 0.000 1.133 134 V CB 0.510 32.051 31.823 -0.470 0.000 0.802 134 V HN 0.176 nan 8.190 nan 0.000 0.459 135 A N -0.821 121.931 122.820 -0.114 0.000 1.999 135 A HA 0.720 5.021 4.320 -0.031 0.000 0.190 135 A C 1.222 178.776 177.584 -0.050 0.000 1.737 135 A CA 0.847 52.844 52.037 -0.066 0.000 1.257 135 A CB 0.503 19.482 19.000 -0.035 0.000 1.401 135 A HN 1.905 nan 8.150 nan 0.000 0.430 136 G N -0.951 107.800 108.800 -0.081 0.000 2.479 136 G HA2 0.180 4.121 3.960 -0.031 0.000 0.686 136 G HA3 0.180 4.121 3.960 -0.031 0.000 0.686 136 G C -0.904 173.937 174.900 -0.099 0.000 1.295 136 G CA -0.437 44.624 45.100 -0.065 0.000 0.922 136 G HN 0.750 nan 8.290 nan 0.000 0.582 137 H N 1.566 120.602 119.070 -0.055 0.000 3.094 137 H HA 0.340 4.878 4.556 -0.031 0.000 0.320 137 H C -1.514 173.777 175.328 -0.062 0.000 1.000 137 H CA 0.915 56.924 56.048 -0.065 0.000 1.413 137 H CB 0.493 30.223 29.762 -0.054 0.000 1.405 137 H HN 0.470 nan 8.280 nan 0.000 0.586 138 P HA 0.043 nan 4.420 nan 0.000 0.275 138 P C -0.482 176.796 177.300 -0.037 0.000 1.227 138 P CA -0.388 62.694 63.100 -0.031 0.000 0.781 138 P CB 1.032 32.679 31.700 -0.088 0.000 0.906 139 N N 1.277 119.960 118.700 -0.028 0.000 2.392 139 N HA 0.175 4.896 4.740 -0.031 0.000 0.177 139 N C 0.153 175.616 175.510 -0.079 0.000 1.066 139 N CA 0.400 53.435 53.050 -0.025 0.000 0.895 139 N CB 0.068 38.572 38.487 0.028 0.000 0.988 139 N HN 0.380 nan 8.380 nan 0.000 0.457 140 I N 0.944 121.440 120.570 -0.122 0.000 2.500 140 I HA 0.279 4.430 4.170 -0.031 0.000 0.286 140 I C -1.320 174.664 176.117 -0.222 0.000 1.063 140 I CA -0.813 60.385 61.300 -0.170 0.000 1.062 140 I CB 2.349 40.276 38.000 -0.121 0.000 1.223 140 I HN -0.292 nan 8.210 nan 0.000 0.435 141 V N 7.362 127.040 119.914 -0.394 0.000 2.409 141 V HA 0.515 4.616 4.120 -0.031 0.000 0.291 141 V C -0.152 175.830 176.094 -0.186 0.000 1.020 141 V CA -0.389 61.705 62.300 -0.343 0.000 0.848 141 V CB 2.043 33.352 31.823 -0.855 0.000 0.990 141 V HN 0.474 nan 8.190 nan 0.000 0.430 142 I N 4.698 125.221 120.570 -0.079 0.000 2.448 142 I HA 0.390 4.541 4.170 -0.031 0.000 0.281 142 I C -0.270 175.823 176.117 -0.039 0.000 1.027 142 I CA -0.418 60.844 61.300 -0.064 0.000 1.111 142 I CB 1.381 39.315 38.000 -0.110 0.000 1.236 142 I HN 0.535 nan 8.210 nan 0.000 0.452 143 N N 5.299 124.019 118.700 0.034 0.000 2.406 143 N HA 0.098 4.820 4.740 -0.031 0.000 0.251 143 N C 0.304 175.809 175.510 -0.007 0.000 1.069 143 N CA 0.117 53.189 53.050 0.038 0.000 0.947 143 N CB 1.402 39.951 38.487 0.103 0.000 1.111 143 N HN 0.676 nan 8.380 nan 0.000 0.497 144 N N 1.211 119.885 118.700 -0.042 0.000 2.166 144 N HA 0.037 4.758 4.740 -0.031 0.000 0.222 144 N C -0.281 175.196 175.510 -0.055 0.000 1.282 144 N CA -0.299 52.718 53.050 -0.055 0.000 0.890 144 N CB 0.432 38.872 38.487 -0.078 0.000 1.114 144 N HN 0.408 nan 8.380 nan 0.000 0.494 145 A N 0.785 123.574 122.820 -0.053 0.000 2.545 145 A HA 0.562 4.863 4.320 -0.031 0.000 0.253 145 A C 0.249 177.805 177.584 -0.046 0.000 1.074 145 A CA 0.506 52.514 52.037 -0.048 0.000 0.760 145 A CB -0.388 18.590 19.000 -0.035 0.000 1.005 145 A HN 0.500 nan 8.150 nan 0.000 0.506 146 A N 2.075 124.862 122.820 -0.056 0.000 2.569 146 A HA 0.944 5.245 4.320 -0.031 0.000 0.290 146 A C 0.013 177.542 177.584 -0.092 0.000 1.136 146 A CA -0.102 51.893 52.037 -0.069 0.000 0.710 146 A CB 1.430 20.391 19.000 -0.064 0.000 1.303 146 A HN 2.027 nan 8.150 nan 0.000 0.413 147 G N -0.223 108.498 108.800 -0.130 0.000 2.642 147 G HA2 0.585 4.526 3.960 -0.031 0.000 0.293 147 G HA3 0.585 4.526 3.960 -0.031 0.000 0.293 147 G C -1.711 173.032 174.900 -0.261 0.000 1.341 147 G CA -0.573 44.403 45.100 -0.208 0.000 0.916 147 G HN 0.864 nan 8.290 nan 0.000 0.474 148 N N -0.999 117.474 118.700 -0.379 0.000 2.516 148 N HA 0.466 5.187 4.740 -0.031 0.000 0.268 148 N C -1.910 173.339 175.510 -0.435 0.000 1.096 148 N CA -0.666 52.188 53.050 -0.326 0.000 0.954 148 N CB 1.489 39.920 38.487 -0.092 0.000 1.676 148 N HN 0.300 nan 8.380 nan 0.000 0.490 149 F N 2.109 122.052 119.950 -0.013 0.000 2.469 149 F HA 0.587 5.094 4.527 -0.033 0.000 0.332 149 F C 0.433 176.236 175.800 0.005 0.000 1.103 149 F CA -0.871 57.129 58.000 -0.001 0.000 0.979 149 F CB 1.504 40.503 39.000 -0.002 0.000 1.137 149 F HN 0.229 nan 8.300 nan 0.000 0.463 150 I N 2.949 123.643 120.570 0.207 0.000 2.306 150 I HA 0.393 4.544 4.170 -0.031 0.000 0.288 150 I C -0.218 175.993 176.117 0.157 0.000 1.036 150 I CA 0.004 61.390 61.300 0.145 0.000 1.221 150 I CB 1.097 39.147 38.000 0.084 0.000 1.385 150 I HN 0.537 nan 8.210 nan 0.000 0.472 151 S N 7.189 123.009 115.700 0.200 0.000 2.552 151 S HA 0.557 5.008 4.470 -0.031 0.000 0.272 151 S C -2.921 171.840 174.600 0.269 0.000 1.150 151 S CA -1.190 57.120 58.200 0.183 0.000 0.849 151 S CB 1.932 65.187 63.200 0.091 0.000 1.113 151 S HN 0.120 nan 8.310 nan 0.000 0.458 152 P HA 0.178 nan 4.420 nan 0.000 0.266 152 P C 0.579 177.900 177.300 0.035 0.000 1.195 152 P CA 0.056 63.253 63.100 0.161 0.000 0.768 152 P CB 0.328 32.131 31.700 0.171 0.000 0.838 153 T N 1.254 115.776 114.554 -0.053 0.000 2.821 153 T HA -0.142 4.189 4.350 -0.031 0.000 0.267 153 T C 1.496 176.210 174.700 0.023 0.000 1.046 153 T CA 1.226 63.333 62.100 0.012 0.000 1.139 153 T CB -0.379 68.488 68.868 -0.001 0.000 0.871 153 T HN 0.603 nan 8.240 nan 0.000 0.454 154 E N 2.128 122.324 120.200 -0.006 0.000 2.265 154 E HA -0.199 4.132 4.350 -0.031 0.000 0.196 154 E C 1.654 178.254 176.600 0.000 0.000 0.996 154 E CA 0.917 57.314 56.400 -0.005 0.000 0.832 154 E CB -0.275 29.418 29.700 -0.011 0.000 0.756 154 E HN 0.479 nan 8.360 nan 0.000 0.491 155 R N 0.772 121.276 120.500 0.006 0.000 2.310 155 R HA 0.268 4.590 4.340 -0.031 0.000 0.202 155 R C 0.679 176.960 176.300 -0.032 0.000 0.933 155 R CA -0.012 56.083 56.100 -0.009 0.000 1.054 155 R CB -0.044 30.253 30.300 -0.005 0.000 0.985 155 R HN 0.170 nan 8.270 nan 0.000 0.489 156 L N 2.536 123.755 121.223 -0.007 0.000 2.290 156 L HA 0.129 4.450 4.340 -0.031 0.000 0.284 156 L C 0.842 177.718 176.870 0.009 0.000 1.078 156 L CA -0.451 54.381 54.840 -0.013 0.000 0.815 156 L CB 1.221 43.330 42.059 0.084 0.000 1.162 156 L HN 0.050 nan 8.230 nan 0.000 0.435 157 S N 2.607 118.295 115.700 -0.019 0.000 2.593 157 S HA 0.247 4.698 4.470 -0.031 0.000 0.269 157 S C -1.760 172.881 174.600 0.068 0.000 1.334 157 S CA -1.076 57.129 58.200 0.008 0.000 1.015 157 S CB 0.838 64.031 63.200 -0.010 0.000 0.912 157 S HN 0.423 nan 8.310 nan 0.000 0.541 158 P HA -0.137 nan 4.420 nan 0.000 0.216 158 P C 1.222 178.609 177.300 0.146 0.000 1.154 158 P CA 1.266 64.410 63.100 0.074 0.000 0.865 158 P CB -0.049 31.662 31.700 0.018 0.000 0.789 159 N N -1.074 117.690 118.700 0.107 0.000 2.216 159 N HA -0.068 4.654 4.740 -0.031 0.000 0.183 159 N C 1.660 177.271 175.510 0.168 0.000 1.017 159 N CA 1.264 54.388 53.050 0.123 0.000 0.861 159 N CB -0.374 38.161 38.487 0.080 0.000 0.986 159 N HN 0.041 nan 8.380 nan 0.000 0.428 160 A N 1.292 124.193 122.820 0.134 0.000 1.902 160 A HA -0.161 4.140 4.320 -0.031 0.000 0.217 160 A C 2.049 179.834 177.584 0.335 0.000 1.181 160 A CA 0.892 53.026 52.037 0.161 0.000 0.623 160 A CB -0.985 17.898 19.000 -0.197 0.000 0.818 160 A HN 0.541 nan 8.150 nan 0.000 0.443 161 W N 1.078 122.446 121.300 0.114 0.000 2.354 161 W HA -0.176 4.464 4.660 -0.033 0.000 0.315 161 W C 2.058 178.639 176.519 0.102 0.000 1.206 161 W CA 2.167 59.579 57.345 0.112 0.000 1.290 161 W CB -0.534 28.958 29.460 0.054 0.000 1.152 161 W HN 0.388 nan 8.180 nan 0.000 0.489 162 K N -0.198 120.474 120.400 0.453 0.000 2.103 162 K HA -0.174 4.127 4.320 -0.031 0.000 0.207 162 K C 2.042 178.741 176.600 0.165 0.000 1.048 162 K CA 2.227 58.703 56.287 0.314 0.000 0.930 162 K CB -0.309 32.328 32.500 0.228 0.000 0.716 162 K HN -0.040 nan 8.250 nan 0.000 0.444 163 T N 1.885 116.537 114.554 0.163 0.000 2.652 163 T HA -0.153 4.178 4.350 -0.031 0.000 0.267 163 T C 1.750 176.467 174.700 0.028 0.000 1.039 163 T CA 1.481 63.651 62.100 0.116 0.000 1.153 163 T CB -0.100 68.880 68.868 0.187 0.000 0.863 163 T HN 0.125 nan 8.240 nan 0.000 0.428 164 I N 1.618 122.178 120.570 -0.016 0.000 2.142 164 I HA -0.146 4.005 4.170 -0.031 0.000 0.240 164 I C 2.689 178.726 176.117 -0.134 0.000 1.078 164 I CA 1.589 62.806 61.300 -0.138 0.000 1.343 164 I CB -1.978 35.891 38.000 -0.219 0.000 1.046 164 I HN 0.271 nan 8.210 nan 0.000 0.405 165 T N 0.919 115.390 114.554 -0.138 0.000 2.699 165 T HA -0.199 4.132 4.350 -0.031 0.000 0.268 165 T C 1.550 176.219 174.700 -0.050 0.000 1.036 165 T CA 1.761 63.814 62.100 -0.078 0.000 1.147 165 T CB -0.289 68.606 68.868 0.045 0.000 0.862 165 T HN 0.276 nan 8.240 nan 0.000 0.446 166 D N 0.793 121.185 120.400 -0.014 0.000 2.097 166 D HA -0.013 4.608 4.640 -0.031 0.000 0.195 166 D C 2.087 178.361 176.300 -0.042 0.000 0.989 166 D CA 0.865 54.858 54.000 -0.012 0.000 0.827 166 D CB -0.366 40.464 40.800 0.050 0.000 0.966 166 D HN 0.381 nan 8.370 nan 0.000 0.456 167 I N 0.105 120.652 120.570 -0.038 0.000 2.202 167 I HA -0.194 3.957 4.170 -0.031 0.000 0.242 167 I C 2.360 178.441 176.117 -0.059 0.000 1.091 167 I CA 0.602 61.879 61.300 -0.038 0.000 1.368 167 I CB -0.134 37.836 38.000 -0.049 0.000 1.058 167 I HN -0.110 nan 8.210 nan 0.000 0.410 168 V N 0.244 120.110 119.914 -0.080 0.000 2.300 168 V HA -0.172 3.929 4.120 -0.031 0.000 0.241 168 V C 2.125 178.166 176.094 -0.088 0.000 1.034 168 V CA 1.322 63.574 62.300 -0.079 0.000 1.021 168 V CB -0.515 31.255 31.823 -0.087 0.000 0.662 168 V HN 0.280 nan 8.190 nan 0.000 0.458 169 L N 0.772 121.931 121.223 -0.107 0.000 2.013 169 L HA 0.033 4.355 4.340 -0.031 0.000 0.204 169 L C 2.185 178.926 176.870 -0.214 0.000 1.081 169 L CA 1.896 56.662 54.840 -0.123 0.000 0.751 169 L CB -1.297 40.706 42.059 -0.094 0.000 0.901 169 L HN 0.244 nan 8.230 nan 0.000 0.440 170 N N 0.362 118.878 118.700 -0.306 0.000 2.166 170 N HA -0.124 4.597 4.740 -0.031 0.000 0.186 170 N C 1.763 176.750 175.510 -0.873 0.000 1.019 170 N CA 1.379 54.011 53.050 -0.697 0.000 0.856 170 N CB -0.860 37.229 38.487 -0.663 0.000 0.993 170 N HN 0.564 nan 8.380 nan 0.000 0.426 171 G N 0.101 108.681 108.800 -0.366 0.000 2.421 171 G HA2 -0.235 3.706 3.960 -0.031 0.000 0.216 171 G HA3 -0.235 3.706 3.960 -0.031 0.000 0.216 171 G C 1.629 176.517 174.900 -0.021 0.000 1.171 171 G CA 1.443 46.478 45.100 -0.108 0.000 0.775 171 G HN 0.271 nan 8.290 nan 0.000 0.543 172 T N 1.486 116.014 114.554 -0.043 0.000 2.777 172 T HA 0.062 4.393 4.350 -0.031 0.000 0.266 172 T C 2.818 177.551 174.700 0.056 0.000 1.040 172 T CA 1.456 63.581 62.100 0.040 0.000 1.141 172 T CB -0.345 68.537 68.868 0.023 0.000 0.868 172 T HN 0.374 nan 8.240 nan 0.000 0.444 173 A N 0.977 123.754 122.820 -0.072 0.000 1.877 173 A HA -0.025 4.276 4.320 -0.031 0.000 0.216 173 A C 2.057 179.729 177.584 0.146 0.000 1.186 173 A CA 1.370 53.380 52.037 -0.045 0.000 0.620 173 A CB -1.109 17.782 19.000 -0.182 0.000 0.822 173 A HN 0.581 nan 8.150 nan 0.000 0.443 174 F N -0.319 119.681 119.950 0.084 0.000 2.095 174 F HA -0.205 4.304 4.527 -0.030 0.000 0.298 174 F C 2.484 178.357 175.800 0.122 0.000 1.104 174 F CA 0.922 58.976 58.000 0.090 0.000 1.232 174 F CB -0.368 38.676 39.000 0.074 0.000 0.987 174 F HN 0.050 nan 8.300 nan 0.000 0.475 175 V N -0.096 120.022 119.914 0.340 0.000 2.295 175 V HA -0.303 3.799 4.120 -0.031 0.000 0.246 175 V C 2.219 178.512 176.094 0.331 0.000 1.049 175 V CA 2.427 64.906 62.300 0.297 0.000 1.024 175 V CB -0.951 31.064 31.823 0.321 0.000 0.648 175 V HN 0.396 nan 8.190 nan 0.000 0.447 176 T N 0.033 114.805 114.554 0.362 0.000 2.737 176 T HA -0.118 4.214 4.350 -0.031 0.000 0.265 176 T C 1.916 176.876 174.700 0.433 0.000 1.038 176 T CA 1.346 63.717 62.100 0.451 0.000 1.144 176 T CB -0.261 68.798 68.868 0.318 0.000 0.866 176 T HN 0.228 nan 8.240 nan 0.000 0.434 177 L N 0.604 122.030 121.223 0.338 0.000 1.970 177 L HA -0.182 4.139 4.340 -0.031 0.000 0.212 177 L C 2.833 179.864 176.870 0.269 0.000 1.071 177 L CA 1.894 56.938 54.840 0.339 0.000 0.751 177 L CB -0.427 41.797 42.059 0.275 0.000 0.889 177 L HN 0.266 nan 8.230 nan 0.000 0.432 178 E N 0.461 120.780 120.200 0.198 0.000 2.031 178 E HA -0.217 4.114 4.350 -0.031 0.000 0.193 178 E C 2.032 178.686 176.600 0.090 0.000 0.994 178 E CA 1.518 57.982 56.400 0.106 0.000 0.800 178 E CB -0.289 29.448 29.700 0.061 0.000 0.752 178 E HN 0.427 nan 8.360 nan 0.000 0.447 179 I N 0.071 120.723 120.570 0.137 0.000 2.163 179 I HA -0.243 3.909 4.170 -0.031 0.000 0.243 179 I C 2.346 178.564 176.117 0.169 0.000 1.085 179 I CA 1.383 62.761 61.300 0.130 0.000 1.347 179 I CB -0.656 37.456 38.000 0.187 0.000 1.044 179 I HN 0.295 nan 8.210 nan 0.000 0.408 180 G N 0.521 109.467 108.800 0.244 0.000 2.422 180 G HA2 -0.240 3.702 3.960 -0.031 0.000 0.218 180 G HA3 -0.240 3.702 3.960 -0.031 0.000 0.218 180 G C 1.743 176.448 174.900 -0.324 0.000 1.146 180 G CA 0.561 45.623 45.100 -0.064 0.000 0.769 180 G HN 0.324 nan 8.290 nan 0.000 0.547 181 K N -0.302 120.016 120.400 -0.137 0.000 2.097 181 K HA -0.051 4.250 4.320 -0.031 0.000 0.205 181 K C 2.758 179.275 176.600 -0.138 0.000 1.050 181 K CA 1.017 57.206 56.287 -0.162 0.000 0.938 181 K CB -0.016 32.454 32.500 -0.050 0.000 0.718 181 K HN 0.214 nan 8.250 nan 0.000 0.442 182 Q N 0.561 120.328 119.800 -0.056 0.000 2.083 182 Q HA -0.044 4.278 4.340 -0.031 0.000 0.198 182 Q C 2.255 178.261 176.000 0.010 0.000 0.969 182 Q CA 1.025 56.837 55.803 0.014 0.000 0.838 182 Q CB -0.167 28.609 28.738 0.062 0.000 0.900 182 Q HN 0.339 nan 8.270 nan 0.000 0.436 183 L N 0.196 121.409 121.223 -0.017 0.000 2.046 183 L HA -0.175 4.146 4.340 -0.031 0.000 0.208 183 L C 2.422 179.172 176.870 -0.200 0.000 1.077 183 L CA 0.896 55.689 54.840 -0.078 0.000 0.747 183 L CB -0.477 41.577 42.059 -0.008 0.000 0.896 183 L HN 0.151 nan 8.230 nan 0.000 0.432 184 I N -0.358 120.004 120.570 -0.346 0.000 2.179 184 I HA -0.306 3.845 4.170 -0.031 0.000 0.242 184 I C 2.737 178.693 176.117 -0.268 0.000 1.088 184 I CA 1.371 62.383 61.300 -0.480 0.000 1.357 184 I CB -0.252 37.230 38.000 -0.864 0.000 1.051 184 I HN 0.193 nan 8.210 nan 0.000 0.409 185 K N 0.717 120.996 120.400 -0.201 0.000 2.057 185 K HA -0.133 4.169 4.320 -0.031 0.000 0.207 185 K C 1.961 178.493 176.600 -0.113 0.000 1.049 185 K CA 1.532 57.745 56.287 -0.122 0.000 0.931 185 K CB -0.119 32.336 32.500 -0.076 0.000 0.714 185 K HN 0.314 nan 8.250 nan 0.000 0.440 186 A N 0.588 123.313 122.820 -0.158 0.000 2.235 186 A HA -0.057 4.244 4.320 -0.031 0.000 0.208 186 A C 0.257 177.724 177.584 -0.194 0.000 1.172 186 A CA 0.353 52.247 52.037 -0.238 0.000 0.786 186 A CB -0.180 18.458 19.000 -0.604 0.000 0.804 186 A HN 0.479 nan 8.150 nan 0.000 0.479 187 Q N -1.012 118.707 119.800 -0.136 0.000 2.451 187 Q HA -0.194 4.128 4.340 -0.031 0.000 0.305 187 Q C -0.573 175.375 176.000 -0.085 0.000 1.345 187 Q CA 1.222 56.978 55.803 -0.079 0.000 0.854 187 Q CB -1.205 27.504 28.738 -0.048 0.000 1.162 187 Q HN 0.727 nan 8.270 nan 0.000 0.440 188 K N -0.881 119.449 120.400 -0.117 0.000 2.350 188 K HA 0.808 5.109 4.320 -0.031 0.000 0.241 188 K C 0.182 176.768 176.600 -0.023 0.000 0.994 188 K CA -0.346 55.886 56.287 -0.090 0.000 0.839 188 K CB 2.011 34.408 32.500 -0.172 0.000 1.244 188 K HN 0.125 nan 8.250 nan 0.000 0.443 189 G N -0.329 108.480 108.800 0.015 0.000 2.630 189 G HA2 0.811 4.752 3.960 -0.031 0.000 0.296 189 G HA3 0.811 4.752 3.960 -0.031 0.000 0.296 189 G C -1.640 173.303 174.900 0.072 0.000 1.285 189 G CA -0.683 44.458 45.100 0.070 0.000 0.958 189 G HN 0.623 nan 8.290 nan 0.000 0.479 190 A N -1.060 121.833 122.820 0.121 0.000 2.612 190 A HA 0.875 5.176 4.320 -0.031 0.000 0.293 190 A C -0.598 177.030 177.584 0.075 0.000 1.075 190 A CA -0.022 52.045 52.037 0.050 0.000 0.680 190 A CB 1.135 20.092 19.000 -0.071 0.000 1.279 190 A HN 2.186 nan 8.150 nan 0.000 0.411 191 A N 0.657 123.457 122.820 -0.034 0.000 2.260 191 A HA 0.728 5.029 4.320 -0.031 0.000 0.308 191 A C -1.029 176.460 177.584 -0.159 0.000 1.254 191 A CA -0.155 51.862 52.037 -0.033 0.000 0.874 191 A CB -0.309 18.676 19.000 -0.026 0.000 1.153 191 A HN 0.712 nan 8.150 nan 0.000 0.527 192 F N 1.579 121.308 119.950 -0.367 0.000 2.422 192 F HA 0.650 5.157 4.527 -0.032 0.000 0.333 192 F C -0.070 175.623 175.800 -0.178 0.000 1.095 192 F CA -0.834 56.950 58.000 -0.360 0.000 1.038 192 F CB 1.975 40.483 39.000 -0.818 0.000 1.156 192 F HN 0.429 nan 8.300 nan 0.000 0.483 193 L N 1.944 123.210 121.223 0.071 0.000 2.438 193 L HA 0.626 4.947 4.340 -0.031 0.000 0.270 193 L C -1.017 175.899 176.870 0.077 0.000 0.972 193 L CA -0.109 54.765 54.840 0.057 0.000 0.831 193 L CB 1.993 44.047 42.059 -0.009 0.000 1.273 193 L HN 0.453 nan 8.230 nan 0.000 0.405 194 S N 5.666 121.417 115.700 0.084 0.000 2.473 194 S HA 0.672 5.123 4.470 -0.031 0.000 0.307 194 S C -0.596 174.012 174.600 0.015 0.000 1.094 194 S CA -0.521 57.715 58.200 0.059 0.000 1.070 194 S CB 1.275 64.523 63.200 0.080 0.000 1.019 194 S HN 0.437 nan 8.310 nan 0.000 0.480 195 I N 4.374 124.938 120.570 -0.010 0.000 2.297 195 I HA 0.234 4.385 4.170 -0.031 0.000 0.291 195 I C 1.392 177.481 176.117 -0.046 0.000 1.033 195 I CA -0.150 61.132 61.300 -0.030 0.000 1.253 195 I CB -0.051 37.925 38.000 -0.040 0.000 1.396 195 I HN 0.762 nan 8.210 nan 0.000 0.476 196 T N 2.235 116.753 114.554 -0.060 0.000 2.507 196 T HA 0.444 4.775 4.350 -0.031 0.000 0.180 196 T C 0.537 175.131 174.700 -0.176 0.000 0.681 196 T CA -0.029 62.005 62.100 -0.109 0.000 1.959 196 T CB 1.195 70.003 68.868 -0.100 0.000 2.896 196 T HN 0.553 nan 8.240 nan 0.000 0.391 197 T N -0.771 113.641 114.554 -0.237 0.000 2.831 197 T HA 0.328 4.659 4.350 -0.031 0.000 0.333 197 T C 0.584 175.114 174.700 -0.284 0.000 1.684 197 T CA -0.183 61.706 62.100 -0.351 0.000 1.049 197 T CB 0.755 69.135 68.868 -0.813 0.000 1.518 197 T HN 0.772 nan 8.240 nan 0.000 0.491 198 I N 1.270 121.729 120.570 -0.187 0.000 2.756 198 I HA 0.067 4.218 4.170 -0.031 0.000 0.262 198 I C 1.629 177.734 176.117 -0.019 0.000 1.225 198 I CA 1.167 62.426 61.300 -0.069 0.000 1.472 198 I CB -0.572 37.425 38.000 -0.006 0.000 1.094 198 I HN 0.722 nan 8.210 nan 0.000 0.454 199 Y N 0.668 120.975 120.300 0.011 0.000 2.523 199 Y HA 0.572 5.100 4.550 -0.037 0.000 0.279 199 Y C 2.380 178.284 175.900 0.006 0.000 1.139 199 Y CA -0.211 57.897 58.100 0.012 0.000 1.296 199 Y CB -1.035 37.437 38.460 0.020 0.000 1.045 199 Y HN 0.055 nan 8.280 nan 0.000 0.538 200 A N 1.228 123.990 122.820 -0.096 0.000 1.978 200 A HA -0.264 4.037 4.320 -0.031 0.000 0.220 200 A C 2.216 179.810 177.584 0.015 0.000 1.170 200 A CA 2.061 54.076 52.037 -0.037 0.000 0.636 200 A CB -0.654 18.276 19.000 -0.116 0.000 0.810 200 A HN 0.628 nan 8.150 nan 0.000 0.448 201 E N -0.858 119.350 120.200 0.013 0.000 2.190 201 E HA -0.085 4.246 4.350 -0.031 0.000 0.191 201 E C 1.885 178.510 176.600 0.041 0.000 0.978 201 E CA 1.398 57.810 56.400 0.020 0.000 0.839 201 E CB 0.041 29.747 29.700 0.010 0.000 0.787 201 E HN 0.675 nan 8.360 nan 0.000 0.473 202 T N -2.903 111.690 114.554 0.066 0.000 3.023 202 T HA 0.395 4.727 4.350 -0.031 0.000 0.249 202 T C 1.013 175.759 174.700 0.077 0.000 1.050 202 T CA 0.245 62.386 62.100 0.067 0.000 1.088 202 T CB 0.388 69.300 68.868 0.074 0.000 0.946 202 T HN 0.341 nan 8.240 nan 0.000 0.480 203 G N 0.333 109.201 108.800 0.113 0.000 2.781 203 G HA2 0.190 4.131 3.960 -0.031 0.000 0.683 203 G HA3 0.190 4.131 3.960 -0.031 0.000 0.683 203 G C -0.486 174.471 174.900 0.094 0.000 1.390 203 G CA -0.289 44.876 45.100 0.108 0.000 0.850 203 G HN 1.223 nan 8.290 nan 0.000 0.557 204 S N -0.869 114.845 115.700 0.023 0.000 2.560 204 S HA 0.709 5.160 4.470 -0.031 0.000 0.283 204 S C 0.509 175.063 174.600 -0.077 0.000 1.141 204 S CA 0.757 58.938 58.200 -0.031 0.000 0.902 204 S CB 0.858 63.985 63.200 -0.122 0.000 1.104 204 S HN 2.391 nan 8.310 nan 0.000 0.454 205 G N 1.788 110.551 108.800 -0.061 0.000 2.690 205 G HA2 0.416 4.357 3.960 -0.031 0.000 0.239 205 G HA3 0.416 4.357 3.960 -0.031 0.000 0.239 205 G C 0.244 175.071 174.900 -0.122 0.000 1.233 205 G CA 0.495 45.447 45.100 -0.247 0.000 0.847 205 G HN 1.219 nan 8.290 nan 0.000 0.588 206 F N -2.021 117.902 119.950 -0.045 0.000 2.635 206 F HA -0.291 4.211 4.527 -0.041 0.000 0.502 206 F C 1.544 177.294 175.800 -0.084 0.000 0.538 206 F CA 1.483 59.454 58.000 -0.048 0.000 1.064 206 F CB -1.480 37.495 39.000 -0.042 0.000 1.751 206 F HN 0.739 nan 8.300 nan 0.000 0.268 207 V N -3.211 116.664 119.914 -0.065 0.000 2.771 207 V HA 0.449 4.550 4.120 -0.031 0.000 0.355 207 V C 0.763 176.753 176.094 -0.173 0.000 1.289 207 V CA -0.090 62.109 62.300 -0.169 0.000 1.231 207 V CB -0.045 31.497 31.823 -0.468 0.000 1.396 207 V HN 0.091 nan 8.190 nan 0.000 0.628 208 V N 1.386 121.233 119.914 -0.111 0.000 2.261 208 V HA -0.053 4.049 4.120 -0.031 0.000 0.246 208 V C 0.535 176.447 176.094 -0.303 0.000 1.047 208 V CA 2.809 65.054 62.300 -0.091 0.000 1.015 208 V CB -1.260 30.605 31.823 0.070 0.000 0.642 208 V HN 0.558 nan 8.190 nan 0.000 0.446 209 P HA -0.161 nan 4.420 nan 0.000 0.216 209 P C 2.038 179.034 177.300 -0.507 0.000 1.150 209 P CA 2.096 64.498 63.100 -1.163 0.000 0.837 209 P CB -0.068 30.937 31.700 -1.158 0.000 0.786 210 S N -0.224 115.332 115.700 -0.239 0.000 2.355 210 S HA -0.096 4.355 4.470 -0.031 0.000 0.222 210 S C 2.123 176.787 174.600 0.106 0.000 1.031 210 S CA 1.310 59.485 58.200 -0.041 0.000 0.993 210 S CB -1.048 62.203 63.200 0.085 0.000 0.859 210 S HN 0.109 nan 8.310 nan 0.000 0.453 211 A N 0.733 123.667 122.820 0.191 0.000 1.940 211 A HA -0.052 4.249 4.320 -0.031 0.000 0.219 211 A C 2.434 180.072 177.584 0.090 0.000 1.176 211 A CA 2.221 54.423 52.037 0.276 0.000 0.631 211 A CB -1.133 17.994 19.000 0.212 0.000 0.814 211 A HN 0.576 nan 8.150 nan 0.000 0.446 212 S N -0.424 115.277 115.700 0.002 0.000 2.345 212 S HA 0.041 4.493 4.470 -0.031 0.000 0.219 212 S C 2.380 176.980 174.600 -0.000 0.000 1.031 212 S CA 1.094 59.309 58.200 0.025 0.000 0.984 212 S CB -0.507 62.733 63.200 0.066 0.000 0.874 212 S HN 0.803 nan 8.310 nan 0.000 0.451 213 A N 2.029 124.813 122.820 -0.060 0.000 1.902 213 A HA -0.120 4.182 4.320 -0.031 0.000 0.217 213 A C 2.048 179.602 177.584 -0.051 0.000 1.181 213 A CA 1.305 53.304 52.037 -0.063 0.000 0.623 213 A CB -0.359 18.575 19.000 -0.110 0.000 0.818 213 A HN 0.251 nan 8.150 nan 0.000 0.443 214 K N -0.186 120.187 120.400 -0.045 0.000 2.097 214 K HA 0.011 4.312 4.320 -0.031 0.000 0.205 214 K C 2.263 178.835 176.600 -0.047 0.000 1.050 214 K CA 1.168 57.419 56.287 -0.059 0.000 0.938 214 K CB -0.649 31.791 32.500 -0.100 0.000 0.718 214 K HN 0.454 nan 8.250 nan 0.000 0.442 215 A N 1.250 124.057 122.820 -0.022 0.000 1.877 215 A HA -0.083 4.218 4.320 -0.031 0.000 0.216 215 A C 2.495 180.064 177.584 -0.024 0.000 1.186 215 A CA 2.059 54.088 52.037 -0.013 0.000 0.620 215 A CB -1.177 17.831 19.000 0.013 0.000 0.822 215 A HN 0.366 nan 8.150 nan 0.000 0.443 216 G N -0.450 108.336 108.800 -0.023 0.000 2.469 216 G HA2 -0.187 3.754 3.960 -0.031 0.000 0.219 216 G HA3 -0.187 3.754 3.960 -0.031 0.000 0.219 216 G C 1.532 176.398 174.900 -0.057 0.000 1.150 216 G CA 1.332 46.410 45.100 -0.037 0.000 0.763 216 G HN 0.328 nan 8.290 nan 0.000 0.561 217 V N 0.824 120.706 119.914 -0.053 0.000 2.332 217 V HA -0.212 3.889 4.120 -0.031 0.000 0.248 217 V C 2.762 178.828 176.094 -0.047 0.000 1.055 217 V CA 2.343 64.613 62.300 -0.050 0.000 1.038 217 V CB -0.483 31.317 31.823 -0.038 0.000 0.651 217 V HN 0.511 nan 8.190 nan 0.000 0.450 218 E N 0.389 120.564 120.200 -0.043 0.000 2.051 218 E HA -0.081 4.250 4.350 -0.031 0.000 0.192 218 E C 1.412 177.976 176.600 -0.059 0.000 0.991 218 E CA 0.913 57.290 56.400 -0.038 0.000 0.799 218 E CB -0.270 29.410 29.700 -0.033 0.000 0.748 218 E HN 0.641 nan 8.360 nan 0.000 0.449 222 K N 1.918 122.227 120.400 -0.153 0.000 2.097 222 K HA 0.064 4.365 4.320 -0.031 0.000 0.206 222 K C 1.813 178.290 176.600 -0.206 0.000 1.049 222 K CA 1.646 57.851 56.287 -0.137 0.000 0.933 222 K CB -0.174 32.269 32.500 -0.095 0.000 0.717 222 K HN 0.222 nan 8.250 nan 0.000 0.442 223 S N 1.391 116.928 115.700 -0.271 0.000 2.368 223 S HA -0.044 4.407 4.470 -0.031 0.000 0.224 223 S C 1.868 176.205 174.600 -0.439 0.000 1.029 223 S CA 1.018 59.034 58.200 -0.305 0.000 0.988 223 S CB -0.107 62.910 63.200 -0.306 0.000 0.838 223 S HN 0.198 nan 8.310 nan 0.000 0.462 224 L N 0.934 121.730 121.223 -0.711 0.000 2.418 224 L HA 0.142 4.463 4.340 -0.031 0.000 0.218 224 L C 2.611 179.114 176.870 -0.612 0.000 1.125 224 L CA 0.525 54.751 54.840 -1.024 0.000 0.835 224 L CB -0.600 40.313 42.059 -1.909 0.000 0.953 224 L HN 0.271 nan 8.230 nan 0.000 0.454 225 A N 0.724 123.325 122.820 -0.366 0.000 1.908 225 A HA -0.197 4.104 4.320 -0.031 0.000 0.218 225 A C 2.545 180.115 177.584 -0.023 0.000 1.181 225 A CA 1.980 54.016 52.037 -0.001 0.000 0.627 225 A CB -0.538 18.464 19.000 0.003 0.000 0.818 225 A HN 0.385 nan 8.150 nan 0.000 0.445 226 A N -0.976 121.781 122.820 -0.105 0.000 1.898 226 A HA -0.079 4.222 4.320 -0.031 0.000 0.214 226 A C 2.053 179.611 177.584 -0.043 0.000 1.183 226 A CA 1.566 53.559 52.037 -0.073 0.000 0.622 226 A CB -0.411 18.532 19.000 -0.095 0.000 0.824 226 A HN 0.603 nan 8.150 nan 0.000 0.444 227 E N -1.991 118.153 120.200 -0.095 0.000 2.158 227 E HA -0.134 4.197 4.350 -0.031 0.000 0.191 227 E C 0.862 177.637 176.600 0.292 0.000 0.982 227 E CA 0.695 57.096 56.400 0.001 0.000 0.823 227 E CB -0.001 29.599 29.700 -0.165 0.000 0.766 227 E HN 0.767 nan 8.360 nan 0.000 0.468 228 W N -0.227 121.084 121.300 0.017 0.000 3.132 228 W HA 0.372 5.014 4.660 -0.030 0.000 0.364 228 W C 1.625 178.228 176.519 0.140 0.000 1.129 228 W CA -0.075 57.369 57.345 0.165 0.000 1.815 228 W CB -0.173 29.429 29.460 0.237 0.000 1.099 228 W HN 0.082 nan 8.180 nan 0.000 0.605 229 G N 1.821 110.773 108.800 0.254 0.000 2.469 229 G HA2 -0.340 3.601 3.960 -0.031 0.000 0.219 229 G HA3 -0.340 3.601 3.960 -0.031 0.000 0.219 229 G C 1.647 176.589 174.900 0.070 0.000 1.150 229 G CA 1.508 46.696 45.100 0.147 0.000 0.763 229 G HN 0.390 nan 8.290 nan 0.000 0.561 230 K N -0.506 119.867 120.400 -0.045 0.000 2.281 230 K HA -0.088 4.213 4.320 -0.031 0.000 0.203 230 K C 1.487 177.932 176.600 -0.258 0.000 1.046 230 K CA 1.193 57.356 56.287 -0.206 0.000 0.938 230 K CB -0.393 31.892 32.500 -0.359 0.000 0.737 230 K HN 0.500 nan 8.250 nan 0.000 0.458 231 Y N 1.203 121.522 120.300 0.030 0.000 2.457 231 Y HA 0.220 4.751 4.550 -0.032 0.000 0.263 231 Y C 1.112 177.015 175.900 0.004 0.000 1.164 231 Y CA -0.089 57.989 58.100 -0.036 0.000 1.274 231 Y CB 0.872 39.228 38.460 -0.173 0.000 1.097 231 Y HN 0.379 nan 8.280 nan 0.000 0.523 235 F N 1.133 121.128 119.950 0.074 0.000 2.536 235 F HA 0.552 5.060 4.527 -0.032 0.000 0.322 235 F C -0.296 175.521 175.800 0.028 0.000 1.144 235 F CA -0.513 57.529 58.000 0.070 0.000 0.924 235 F CB 2.222 41.210 39.000 -0.022 0.000 1.181 235 F HN 0.450 nan 8.300 nan 0.000 0.438 236 N N 1.406 120.203 118.700 0.161 0.000 2.629 236 N HA 0.768 5.489 4.740 -0.031 0.000 0.279 236 N C -1.705 173.856 175.510 0.085 0.000 1.344 236 N CA -0.664 52.442 53.050 0.092 0.000 0.789 236 N CB 2.828 41.335 38.487 0.033 0.000 1.508 236 N HN 0.218 nan 8.380 nan 0.000 0.516 237 V N 1.254 121.198 119.914 0.051 0.000 2.733 237 V HA 0.483 4.584 4.120 -0.031 0.000 0.306 237 V C -0.568 175.540 176.094 0.024 0.000 1.084 237 V CA -0.630 61.692 62.300 0.036 0.000 0.905 237 V CB 2.157 33.996 31.823 0.027 0.000 1.010 237 V HN 0.497 nan 8.190 nan 0.000 0.424 238 I N 3.704 124.281 120.570 0.012 0.000 2.377 238 I HA 0.455 4.606 4.170 -0.031 0.000 0.293 238 I C -0.091 176.033 176.117 0.013 0.000 0.987 238 I CA -0.441 60.869 61.300 0.017 0.000 1.185 238 I CB 1.744 39.736 38.000 -0.014 0.000 1.341 238 I HN 0.569 nan 8.210 nan 0.000 0.455 239 Q N 7.480 127.300 119.800 0.033 0.000 2.466 239 Q HA 0.335 4.656 4.340 -0.031 0.000 0.242 239 Q C -2.439 173.594 176.000 0.055 0.000 1.046 239 Q CA -1.869 53.937 55.803 0.005 0.000 0.841 239 Q CB 1.307 30.037 28.738 -0.013 0.000 1.193 239 Q HN 0.289 nan 8.270 nan 0.000 0.508 240 P HA 0.124 nan 4.420 nan 0.000 0.284 240 P C 0.051 177.375 177.300 0.040 0.000 1.253 240 P CA -0.007 63.175 63.100 0.137 0.000 0.800 240 P CB 1.303 33.101 31.700 0.164 0.000 0.961 241 G N 3.094 111.901 108.800 0.012 0.000 2.494 241 G HA2 0.383 4.324 3.960 -0.031 0.000 0.270 241 G HA3 0.383 4.324 3.960 -0.031 0.000 0.270 241 G C -2.251 172.645 174.900 -0.006 0.000 1.423 241 G CA -1.313 43.774 45.100 -0.022 0.000 1.055 241 G HN 0.395 nan 8.290 nan 0.000 0.536 242 P HA 0.244 nan 4.420 nan 0.000 0.270 242 P C -0.685 176.609 177.300 -0.010 0.000 1.242 242 P CA 0.346 63.439 63.100 -0.013 0.000 0.768 242 P CB 0.638 32.312 31.700 -0.045 0.000 0.820 243 I N 3.223 123.811 120.570 0.030 0.000 2.412 243 I HA 0.234 4.385 4.170 -0.031 0.000 0.296 243 I C 1.100 177.239 176.117 0.037 0.000 0.987 243 I CA -1.003 60.329 61.300 0.053 0.000 1.180 243 I CB 1.568 39.637 38.000 0.114 0.000 1.340 243 I HN 0.069 nan 8.210 nan 0.000 0.455 244 K N 5.719 126.138 120.400 0.032 0.000 2.315 244 K HA 0.109 4.410 4.320 -0.031 0.000 0.281 244 K C -0.272 176.345 176.600 0.028 0.000 1.086 244 K CA 0.229 56.531 56.287 0.025 0.000 1.042 244 K CB -0.041 32.472 32.500 0.021 0.000 0.949 244 K HN 0.784 nan 8.250 nan 0.000 0.450 256 G N 1.386 110.218 108.800 0.053 0.000 2.157 256 G HA2 -0.309 3.632 3.960 -0.031 0.000 0.248 256 G HA3 -0.309 3.632 3.960 -0.031 0.000 0.248 256 G C 0.966 175.908 174.900 0.070 0.000 0.979 256 G CA 1.066 46.203 45.100 0.060 0.000 0.650 256 G HN 1.477 nan 8.290 nan 0.000 0.529 257 T N -2.515 112.090 114.554 0.085 0.000 3.043 257 T HA 0.218 4.549 4.350 -0.031 0.000 0.263 257 T C 1.864 176.648 174.700 0.141 0.000 1.094 257 T CA 1.283 63.434 62.100 0.087 0.000 1.127 257 T CB -0.087 68.823 68.868 0.070 0.000 0.905 257 T HN 0.417 nan 8.240 nan 0.000 0.490 258 F N 2.294 122.238 119.950 -0.009 0.000 2.163 258 F HA 0.169 4.678 4.527 -0.031 0.000 0.297 258 F C 2.331 178.126 175.800 -0.008 0.000 1.094 258 F CA 0.816 58.808 58.000 -0.012 0.000 1.290 258 F CB -0.390 38.602 39.000 -0.015 0.000 1.017 258 F HN 0.174 nan 8.300 nan 0.000 0.483 259 E N 0.022 120.222 120.200 -0.000 0.000 2.085 259 E HA -0.239 4.093 4.350 -0.031 0.000 0.194 259 E C 2.322 178.864 176.600 -0.096 0.000 0.994 259 E CA 1.014 57.360 56.400 -0.090 0.000 0.801 259 E CB -0.070 29.621 29.700 -0.015 0.000 0.743 259 E HN 0.193 nan 8.360 nan 0.000 0.453 260 K N 0.831 121.206 120.400 -0.040 0.000 2.032 260 K HA -0.100 4.202 4.320 -0.031 0.000 0.209 260 K C 1.171 177.739 176.600 -0.054 0.000 1.048 260 K CA 0.764 57.032 56.287 -0.032 0.000 0.927 260 K CB -0.116 32.384 32.500 -0.001 0.000 0.712 260 K HN 0.177 nan 8.250 nan 0.000 0.441 264 G N 1.420 110.192 108.800 -0.046 0.000 2.498 264 G HA2 -0.162 3.780 3.960 -0.031 0.000 0.219 264 G HA3 -0.162 3.780 3.960 -0.031 0.000 0.219 264 G C 1.338 176.224 174.900 -0.023 0.000 1.119 264 G CA 0.617 45.702 45.100 -0.025 0.000 0.766 264 G HN 0.255 nan 8.290 nan 0.000 0.552 265 R N -0.573 119.902 120.500 -0.043 0.000 2.393 265 R HA 0.319 4.641 4.340 -0.031 0.000 0.244 265 R C -0.265 176.008 176.300 -0.045 0.000 0.920 265 R CA -0.109 55.969 56.100 -0.037 0.000 1.076 265 R CB 0.510 30.782 30.300 -0.046 0.000 1.119 265 R HN 0.308 nan 8.270 nan 0.000 0.524 266 I N 1.613 122.152 120.570 -0.052 0.000 2.390 266 I HA 0.228 4.379 4.170 -0.031 0.000 0.283 266 I C -1.800 174.282 176.117 -0.058 0.000 1.016 266 I CA -2.469 58.788 61.300 -0.072 0.000 1.151 266 I CB 2.059 40.002 38.000 -0.095 0.000 1.293 266 I HN -0.287 nan 8.210 nan 0.000 0.458 267 P HA -0.162 nan 4.420 nan 0.000 0.217 267 P C 1.277 178.544 177.300 -0.055 0.000 1.151 267 P CA 1.434 64.511 63.100 -0.038 0.000 0.849 267 P CB 0.170 31.831 31.700 -0.067 0.000 0.787 268 C N -2.138 117.019 119.300 -0.238 0.000 2.539 268 C HA 0.321 4.762 4.460 -0.031 0.000 0.271 268 C C 1.708 176.699 174.990 0.001 0.000 1.412 268 C CA 0.748 59.526 59.018 -0.400 0.000 1.729 268 C CB -1.979 25.372 27.740 -0.650 0.000 1.739 268 C HN 0.471 nan 8.230 nan 0.000 0.570 269 G N 1.849 110.664 108.800 0.024 0.000 2.221 269 G HA2 -0.250 3.692 3.960 -0.031 0.000 0.265 269 G HA3 -0.250 3.692 3.960 -0.031 0.000 0.265 269 G C -0.050 174.869 174.900 0.031 0.000 1.041 269 G CA 0.720 45.857 45.100 0.061 0.000 0.807 269 G HN 0.874 nan 8.290 nan 0.000 0.502 270 R N -2.471 118.017 120.500 -0.020 0.000 3.033 270 R HA 0.554 4.876 4.340 -0.031 0.000 0.284 270 R C -0.502 175.757 176.300 -0.067 0.000 0.997 270 R CA -1.299 54.785 56.100 -0.027 0.000 0.851 270 R CB 0.346 30.648 30.300 0.002 0.000 1.297 270 R HN 0.187 nan 8.270 nan 0.000 0.518 271 L N 0.935 122.125 121.223 -0.056 0.000 2.475 271 L HA 0.521 4.843 4.340 -0.031 0.000 0.253 271 L C 1.170 177.997 176.870 -0.072 0.000 1.198 271 L CA -0.056 54.743 54.840 -0.068 0.000 0.814 271 L CB 0.566 42.602 42.059 -0.038 0.000 1.134 271 L HN 0.924 nan 8.230 nan 0.000 0.478 272 G N -0.264 108.486 108.800 -0.084 0.000 2.580 272 G HA2 0.473 4.414 3.960 -0.031 0.000 0.278 272 G HA3 0.473 4.414 3.960 -0.031 0.000 0.278 272 G C -0.333 174.609 174.900 0.071 0.000 1.212 272 G CA -0.204 44.863 45.100 -0.055 0.000 0.939 272 G HN 0.650 nan 8.290 nan 0.000 0.513 273 T N -2.765 111.883 114.554 0.156 0.000 2.912 273 T HA 0.392 4.724 4.350 -0.031 0.000 0.288 273 T C 1.246 176.038 174.700 0.153 0.000 1.030 273 T CA -0.506 61.670 62.100 0.127 0.000 1.020 273 T CB 1.642 70.566 68.868 0.093 0.000 1.056 273 T HN 0.204 nan 8.240 nan 0.000 0.480 274 V N 1.424 121.387 119.914 0.083 0.000 2.407 274 V HA -0.129 3.973 4.120 -0.031 0.000 0.248 274 V C 2.607 178.710 176.094 0.014 0.000 1.055 274 V CA 1.957 64.281 62.300 0.041 0.000 1.049 274 V CB -1.099 30.733 31.823 0.017 0.000 0.662 274 V HN 0.889 nan 8.190 nan 0.000 0.455 275 E N 0.296 120.514 120.200 0.031 0.000 2.051 275 E HA -0.191 4.140 4.350 -0.031 0.000 0.192 275 E C 2.233 178.843 176.600 0.016 0.000 0.991 275 E CA 1.382 57.792 56.400 0.018 0.000 0.799 275 E CB -0.284 29.433 29.700 0.028 0.000 0.748 275 E HN 0.662 nan 8.360 nan 0.000 0.449 276 E N 0.184 120.428 120.200 0.073 0.000 2.058 276 E HA -0.212 4.120 4.350 -0.031 0.000 0.194 276 E C 2.127 178.641 176.600 -0.143 0.000 0.997 276 E CA 0.997 57.463 56.400 0.110 0.000 0.801 276 E CB -0.165 29.746 29.700 0.351 0.000 0.746 276 E HN 0.146 nan 8.360 nan 0.000 0.450 277 L N 0.763 121.794 121.223 -0.320 0.000 2.017 277 L HA -0.159 4.162 4.340 -0.031 0.000 0.208 277 L C 2.303 178.954 176.870 -0.364 0.000 1.073 277 L CA 1.886 56.277 54.840 -0.748 0.000 0.745 277 L CB -0.387 41.386 42.059 -0.477 0.000 0.894 277 L HN 0.058 nan 8.230 nan 0.000 0.432 278 A N -0.141 122.571 122.820 -0.180 0.000 1.917 278 A HA -0.278 4.023 4.320 -0.031 0.000 0.219 278 A C 2.122 179.668 177.584 -0.064 0.000 1.182 278 A CA 2.173 54.147 52.037 -0.105 0.000 0.633 278 A CB -0.914 18.049 19.000 -0.062 0.000 0.819 278 A HN 0.645 nan 8.150 nan 0.000 0.448 279 N N -0.417 118.254 118.700 -0.048 0.000 2.084 279 N HA -0.130 4.591 4.740 -0.031 0.000 0.190 279 N C 1.659 177.199 175.510 0.050 0.000 1.030 279 N CA 1.520 54.580 53.050 0.016 0.000 0.849 279 N CB -0.563 37.932 38.487 0.014 0.000 1.012 279 N HN 0.420 nan 8.380 nan 0.000 0.423 280 L N 1.348 122.548 121.223 -0.039 0.000 2.012 280 L HA -0.122 4.199 4.340 -0.031 0.000 0.210 280 L C 2.129 179.040 176.870 0.069 0.000 1.073 280 L CA 1.886 56.739 54.840 0.022 0.000 0.748 280 L CB -1.028 40.936 42.059 -0.158 0.000 0.891 280 L HN 0.140 nan 8.230 nan 0.000 0.431 281 A N -0.565 122.232 122.820 -0.038 0.000 1.883 281 A HA -0.137 4.164 4.320 -0.031 0.000 0.217 281 A C 2.461 180.066 177.584 0.035 0.000 1.186 281 A CA 2.146 54.166 52.037 -0.029 0.000 0.624 281 A CB -1.298 17.651 19.000 -0.085 0.000 0.822 281 A HN 0.619 nan 8.150 nan 0.000 0.444 282 A N -0.870 121.998 122.820 0.080 0.000 1.865 282 A HA -0.072 4.229 4.320 -0.031 0.000 0.217 282 A C 2.030 179.829 177.584 0.359 0.000 1.191 282 A CA 1.797 53.957 52.037 0.206 0.000 0.623 282 A CB -0.890 18.264 19.000 0.256 0.000 0.826 282 A HN 0.741 nan 8.150 nan 0.000 0.444 283 F N 0.822 120.865 119.950 0.155 0.000 2.045 283 F HA -0.247 4.260 4.527 -0.032 0.000 0.297 283 F C 1.967 177.855 175.800 0.147 0.000 1.114 283 F CA 2.000 60.084 58.000 0.141 0.000 1.207 283 F CB -0.748 38.296 39.000 0.073 0.000 0.964 283 F HN 0.158 nan 8.300 nan 0.000 0.486 284 L N -0.838 120.289 121.223 -0.161 0.000 2.127 284 L HA -0.295 4.027 4.340 -0.031 0.000 0.211 284 L C 2.325 179.110 176.870 -0.141 0.000 1.089 284 L CA 1.363 56.038 54.840 -0.274 0.000 0.757 284 L CB -0.794 41.206 42.059 -0.098 0.000 0.899 284 L HN 0.313 nan 8.230 nan 0.000 0.434 285 C N -1.152 118.148 119.300 -0.000 0.000 2.696 285 C HA 0.084 4.525 4.460 -0.031 0.000 0.264 285 C C 1.796 176.905 174.990 0.199 0.000 1.288 285 C CA -0.363 58.694 59.018 0.065 0.000 1.717 285 C CB -0.834 26.926 27.740 0.033 0.000 1.893 285 C HN 0.537 nan 8.230 nan 0.000 0.577 286 S N 1.029 116.861 115.700 0.219 0.000 2.614 286 S HA 0.151 4.602 4.470 -0.031 0.000 0.265 286 S C 0.527 175.118 174.600 -0.014 0.000 1.303 286 S CA -0.034 58.245 58.200 0.131 0.000 1.000 286 S CB 0.597 63.911 63.200 0.189 0.000 0.935 286 S HN 0.316 nan 8.310 nan 0.000 0.551 287 D N 0.388 120.698 120.400 -0.151 0.000 2.309 287 D HA -0.043 4.579 4.640 -0.031 0.000 0.212 287 D C 1.191 177.371 176.300 -0.200 0.000 0.968 287 D CA 1.102 54.984 54.000 -0.197 0.000 0.882 287 D CB -0.376 40.252 40.800 -0.287 0.000 0.918 287 D HN 0.711 nan 8.370 nan 0.000 0.503 288 Y N 0.680 120.985 120.300 0.007 0.000 2.403 288 Y HA -0.034 4.498 4.550 -0.031 0.000 0.291 288 Y C 2.052 177.988 175.900 0.059 0.000 1.143 288 Y CA 0.858 59.015 58.100 0.095 0.000 1.257 288 Y CB -0.158 38.448 38.460 0.243 0.000 0.984 288 Y HN -0.074 nan 8.280 nan 0.000 0.550 289 A N -0.748 122.075 122.820 0.004 0.000 2.610 289 A HA 0.216 4.517 4.320 -0.031 0.000 0.286 289 A C 1.759 179.331 177.584 -0.021 0.000 1.306 289 A CA 0.365 52.313 52.037 -0.147 0.000 0.942 289 A CB -0.705 17.952 19.000 -0.572 0.000 1.112 289 A HN 0.306 nan 8.150 nan 0.000 0.527 290 S N -2.027 113.703 115.700 0.050 0.000 2.474 290 S HA -0.149 4.302 4.470 -0.031 0.000 0.235 290 S C 1.075 175.786 174.600 0.184 0.000 0.997 290 S CA 0.688 58.937 58.200 0.081 0.000 0.949 290 S CB -0.452 62.785 63.200 0.061 0.000 0.766 290 S HN 0.706 nan 8.310 nan 0.000 0.517 291 W N 2.038 123.341 121.300 0.005 0.000 3.330 291 W HA 0.524 5.165 4.660 -0.031 0.000 0.348 291 W C -0.513 176.019 176.519 0.021 0.000 1.205 291 W CA -1.317 56.040 57.345 0.021 0.000 1.841 291 W CB 0.020 29.499 29.460 0.031 0.000 1.084 291 W HN 0.115 nan 8.180 nan 0.000 0.665 292 I N 3.101 123.678 120.570 0.013 0.000 2.312 292 I HA 0.211 4.362 4.170 -0.031 0.000 0.290 292 I C -0.318 175.749 176.117 -0.085 0.000 1.008 292 I CA -0.525 60.735 61.300 -0.066 0.000 1.226 292 I CB 0.797 38.763 38.000 -0.056 0.000 1.371 292 I HN -0.173 nan 8.210 nan 0.000 0.468 293 N N 4.142 122.769 118.700 -0.121 0.000 2.493 293 N HA 0.394 5.115 4.740 -0.031 0.000 0.279 293 N C 0.062 175.535 175.510 -0.062 0.000 1.082 293 N CA 0.431 53.442 53.050 -0.064 0.000 0.963 293 N CB 1.965 40.402 38.487 -0.083 0.000 1.627 293 N HN 0.744 nan 8.380 nan 0.000 0.499 294 G N 1.052 109.856 108.800 0.007 0.000 2.143 294 G HA2 -0.059 3.882 3.960 -0.031 0.000 0.249 294 G HA3 -0.059 3.882 3.960 -0.031 0.000 0.249 294 G C 0.301 175.192 174.900 -0.014 0.000 0.981 294 G CA 0.375 45.469 45.100 -0.010 0.000 0.665 294 G HN 1.010 nan 8.290 nan 0.000 0.528 295 A N -0.710 122.107 122.820 -0.005 0.000 2.351 295 A HA 0.749 5.051 4.320 -0.031 0.000 0.257 295 A C 0.204 177.799 177.584 0.017 0.000 1.087 295 A CA 0.327 52.366 52.037 0.002 0.000 0.798 295 A CB 1.342 20.347 19.000 0.008 0.000 1.033 295 A HN 1.228 nan 8.150 nan 0.000 0.488 296 V N 3.249 123.175 119.914 0.020 0.000 2.419 296 V HA 0.313 4.414 4.120 -0.031 0.000 0.287 296 V C -0.657 175.458 176.094 0.036 0.000 1.017 296 V CA 0.024 62.338 62.300 0.022 0.000 0.844 296 V CB 0.898 32.727 31.823 0.010 0.000 1.011 296 V HN 0.686 nan 8.190 nan 0.000 0.429 297 I N 4.275 124.874 120.570 0.048 0.000 2.355 297 I HA 0.438 4.589 4.170 -0.031 0.000 0.288 297 I C 0.237 176.407 176.117 0.088 0.000 0.999 297 I CA -0.688 60.656 61.300 0.074 0.000 1.163 297 I CB 1.539 39.596 38.000 0.095 0.000 1.316 297 I HN 0.432 nan 8.210 nan 0.000 0.454 298 K N 5.686 126.134 120.400 0.080 0.000 2.339 298 K HA 0.218 4.520 4.320 -0.031 0.000 0.286 298 K C -0.831 175.856 176.600 0.146 0.000 1.050 298 K CA -0.084 56.252 56.287 0.080 0.000 0.956 298 K CB 0.999 33.519 32.500 0.033 0.000 0.990 298 K HN 0.416 nan 8.250 nan 0.000 0.475 299 F N 5.297 125.237 119.950 -0.017 0.000 2.453 299 F HA 0.171 4.682 4.527 -0.027 0.000 0.358 299 F C -0.418 175.363 175.800 -0.033 0.000 1.129 299 F CA -0.816 57.172 58.000 -0.019 0.000 1.200 299 F CB 0.354 39.349 39.000 -0.008 0.000 1.431 299 F HN 0.551 nan 8.300 nan 0.000 0.503 300 D N 1.552 121.760 120.400 -0.321 0.000 2.563 300 D HA 0.157 4.778 4.640 -0.031 0.000 0.256 300 D C 1.376 177.503 176.300 -0.288 0.000 1.400 300 D CA 0.351 54.192 54.000 -0.264 0.000 0.800 300 D CB -0.168 40.565 40.800 -0.112 0.000 1.145 300 D HN 0.666 nan 8.370 nan 0.000 0.501 301 G N 0.630 109.202 108.800 -0.381 0.000 2.200 301 G HA2 -0.112 3.829 3.960 -0.031 0.000 0.267 301 G HA3 -0.112 3.829 3.960 -0.031 0.000 0.267 301 G C 1.273 176.008 174.900 -0.275 0.000 0.993 301 G CA 0.932 45.820 45.100 -0.354 0.000 0.701 301 G HN 1.520 nan 8.290 nan 0.000 0.524 302 G N -0.939 107.742 108.800 -0.199 0.000 2.141 302 G HA2 -0.249 3.692 3.960 -0.031 0.000 0.231 302 G HA3 -0.249 3.692 3.960 -0.031 0.000 0.231 302 G C 0.752 175.598 174.900 -0.091 0.000 0.984 302 G CA 1.321 46.341 45.100 -0.133 0.000 0.660 302 G HN 1.147 nan 8.290 nan 0.000 0.525 303 E N -0.022 120.121 120.200 -0.095 0.000 2.058 303 E HA -0.186 4.146 4.350 -0.031 0.000 0.194 303 E C 2.056 178.638 176.600 -0.030 0.000 0.997 303 E CA 1.763 58.126 56.400 -0.061 0.000 0.801 303 E CB -0.107 29.556 29.700 -0.062 0.000 0.746 303 E HN 0.426 nan 8.360 nan 0.000 0.450 304 E N 0.134 120.320 120.200 -0.023 0.000 2.051 304 E HA -0.173 4.159 4.350 -0.031 0.000 0.192 304 E C 2.159 178.760 176.600 0.002 0.000 0.991 304 E CA 1.697 58.097 56.400 -0.001 0.000 0.799 304 E CB -0.313 29.390 29.700 0.005 0.000 0.748 304 E HN 0.342 nan 8.360 nan 0.000 0.449 305 V N -0.597 119.314 119.914 -0.006 0.000 2.407 305 V HA -0.195 3.906 4.120 -0.031 0.000 0.248 305 V C 2.406 178.505 176.094 0.009 0.000 1.055 305 V CA 1.820 64.121 62.300 0.003 0.000 1.049 305 V CB -0.826 30.997 31.823 -0.000 0.000 0.662 305 V HN 0.267 nan 8.190 nan 0.000 0.455 306 L N 0.958 122.181 121.223 0.000 0.000 1.988 306 L HA -0.053 4.269 4.340 -0.031 0.000 0.207 306 L C 2.542 179.420 176.870 0.014 0.000 1.071 306 L CA 2.602 57.447 54.840 0.009 0.000 0.744 306 L CB -0.365 41.693 42.059 -0.002 0.000 0.893 306 L HN 0.520 nan 8.230 nan 0.000 0.433 307 I N -2.700 117.874 120.570 0.008 0.000 2.493 307 I HA -0.148 4.004 4.170 -0.031 0.000 0.254 307 I C 2.333 178.457 176.117 0.012 0.000 1.160 307 I CA 1.503 62.809 61.300 0.010 0.000 1.445 307 I CB -0.714 37.293 38.000 0.012 0.000 1.086 307 I HN 0.402 nan 8.210 nan 0.000 0.433 308 S N 1.252 116.961 115.700 0.015 0.000 2.470 308 S HA 0.138 4.589 4.470 -0.031 0.000 0.225 308 S C 1.465 176.073 174.600 0.014 0.000 1.006 308 S CA 0.165 58.374 58.200 0.015 0.000 0.934 308 S CB -0.952 62.260 63.200 0.020 0.000 0.778 308 S HN 0.545 nan 8.310 nan 0.000 0.517 309 G N 1.386 110.200 108.800 0.023 0.000 2.358 309 G HA2 0.290 4.231 3.960 -0.031 0.000 0.273 309 G HA3 0.290 4.231 3.960 -0.031 0.000 0.273 309 G C 0.331 175.242 174.900 0.019 0.000 1.215 309 G CA -0.361 44.763 45.100 0.040 0.000 0.910 309 G HN 0.491 nan 8.290 nan 0.000 0.467 310 E N 1.871 122.062 120.200 -0.014 0.000 2.171 310 E HA -0.171 4.160 4.350 -0.031 0.000 0.197 310 E C 0.584 176.993 176.600 -0.318 0.000 0.997 310 E CA 1.117 57.404 56.400 -0.188 0.000 0.810 310 E CB -0.073 29.459 29.700 -0.280 0.000 0.738 310 E HN 0.559 nan 8.360 nan 0.000 0.467 311 F N 0.073 120.049 119.950 0.044 0.000 2.668 311 F HA 0.259 4.803 4.527 0.028 0.000 0.301 311 F C 1.236 177.079 175.800 0.071 0.000 1.106 311 F CA -0.429 57.607 58.000 0.061 0.000 1.289 311 F CB 0.427 39.471 39.000 0.073 0.000 1.006 311 F HN -0.050 nan 8.300 nan 0.000 0.535 312 N N 0.671 119.467 118.700 0.160 0.000 2.409 312 N HA -0.130 4.591 4.740 -0.031 0.000 0.179 312 N C 1.645 177.221 175.510 0.110 0.000 1.032 312 N CA 1.189 54.316 53.050 0.127 0.000 0.898 312 N CB -0.241 38.294 38.487 0.079 0.000 0.971 312 N HN 0.409 nan 8.380 nan 0.000 0.441 313 D N 0.206 120.657 120.400 0.084 0.000 2.311 313 D HA -0.155 4.467 4.640 -0.031 0.000 0.212 313 D C 1.391 177.748 176.300 0.094 0.000 0.972 313 D CA 0.364 54.403 54.000 0.065 0.000 0.887 313 D CB -0.267 40.551 40.800 0.029 0.000 0.915 313 D HN 0.103 nan 8.370 nan 0.000 0.497 314 L N 1.199 122.519 121.223 0.163 0.000 2.622 314 L HA -0.013 4.309 4.340 -0.031 0.000 0.233 314 L C 2.446 179.459 176.870 0.238 0.000 1.156 314 L CA 0.574 55.537 54.840 0.205 0.000 0.866 314 L CB -0.851 41.419 42.059 0.352 0.000 0.980 314 L HN 0.186 nan 8.230 nan 0.000 0.448 315 R N -1.109 119.498 120.500 0.179 0.000 2.285 315 R HA -0.149 4.172 4.340 -0.031 0.000 0.213 315 R C 1.768 178.143 176.300 0.125 0.000 1.068 315 R CA 1.075 57.273 56.100 0.162 0.000 1.004 315 R CB -0.292 30.075 30.300 0.111 0.000 0.873 315 R HN 0.208 nan 8.270 nan 0.000 0.467 316 K N 0.834 121.282 120.400 0.080 0.000 2.186 316 K HA 0.098 4.399 4.320 -0.031 0.000 0.202 316 K C 0.244 176.844 176.600 -0.000 0.000 1.052 316 K CA 0.333 56.641 56.287 0.035 0.000 0.965 316 K CB 0.327 32.833 32.500 0.010 0.000 0.746 316 K HN -0.060 nan 8.250 nan 0.000 0.457 317 V N 3.279 123.163 119.914 -0.049 0.000 2.644 317 V HA -0.096 4.005 4.120 -0.031 0.000 0.305 317 V C 0.660 176.689 176.094 -0.107 0.000 1.053 317 V CA 0.266 62.417 62.300 -0.247 0.000 1.186 317 V CB 0.288 31.680 31.823 -0.717 0.000 0.895 317 V HN 0.392 nan 8.190 nan 0.000 0.490 318 T N 2.491 116.965 114.554 -0.134 0.000 2.874 318 T HA 0.383 4.714 4.350 -0.031 0.000 0.281 318 T C 0.878 175.656 174.700 0.129 0.000 0.994 318 T CA -0.884 61.229 62.100 0.021 0.000 1.015 318 T CB 1.274 70.142 68.868 0.000 0.000 1.028 318 T HN 0.418 nan 8.240 nan 0.000 0.523 319 K N 0.710 121.232 120.400 0.202 0.000 2.063 319 K HA -0.115 4.186 4.320 -0.031 0.000 0.208 319 K C 2.439 179.153 176.600 0.189 0.000 1.048 319 K CA 1.787 58.226 56.287 0.254 0.000 0.928 319 K CB -0.338 32.250 32.500 0.146 0.000 0.713 319 K HN 0.888 nan 8.250 nan 0.000 0.442 320 E N 0.135 120.394 120.200 0.098 0.000 2.152 320 E HA -0.220 4.112 4.350 -0.031 0.000 0.192 320 E C 1.785 178.409 176.600 0.041 0.000 0.983 320 E CA 0.979 57.417 56.400 0.063 0.000 0.818 320 E CB -0.228 29.492 29.700 0.033 0.000 0.758 320 E HN 0.368 nan 8.360 nan 0.000 0.467 321 Q N -0.004 119.788 119.800 -0.014 0.000 2.119 321 Q HA -0.108 4.213 4.340 -0.031 0.000 0.201 321 Q C 1.745 177.689 176.000 -0.093 0.000 0.972 321 Q CA 1.546 57.284 55.803 -0.109 0.000 0.847 321 Q CB -0.184 28.412 28.738 -0.238 0.000 0.903 321 Q HN 0.442 nan 8.270 nan 0.000 0.433 322 W N 1.276 122.578 121.300 0.004 0.000 2.363 322 W HA -0.179 4.454 4.660 -0.045 0.000 0.296 322 W C 1.734 178.252 176.519 -0.002 0.000 1.212 322 W CA 0.496 57.842 57.345 0.000 0.000 1.260 322 W CB 0.037 29.497 29.460 -0.001 0.000 1.131 322 W HN 0.182 nan 8.180 nan 0.000 0.530 323 D N -0.554 119.975 120.400 0.216 0.000 2.123 323 D HA -0.158 4.464 4.640 -0.031 0.000 0.196 323 D C 1.956 178.306 176.300 0.084 0.000 0.992 323 D CA 2.084 56.158 54.000 0.124 0.000 0.833 323 D CB -0.863 39.988 40.800 0.084 0.000 0.954 323 D HN 0.136 nan 8.370 nan 0.000 0.455 324 T N 1.296 115.885 114.554 0.058 0.000 2.746 324 T HA -0.079 4.252 4.350 -0.031 0.000 0.267 324 T C 2.288 177.010 174.700 0.036 0.000 1.039 324 T CA 0.719 62.836 62.100 0.029 0.000 1.142 324 T CB -0.152 68.714 68.868 -0.002 0.000 0.866 324 T HN 0.162 nan 8.240 nan 0.000 0.444 325 I N 0.741 121.342 120.570 0.051 0.000 2.406 325 I HA -0.035 4.116 4.170 -0.031 0.000 0.249 325 I C 2.525 178.702 176.117 0.101 0.000 1.122 325 I CA 0.842 62.181 61.300 0.065 0.000 1.431 325 I CB -0.301 37.731 38.000 0.054 0.000 1.087 325 I HN 0.005 nan 8.210 nan 0.000 0.424 326 E N 0.869 121.151 120.200 0.136 0.000 2.268 326 E HA -0.206 4.125 4.350 -0.031 0.000 0.195 326 E C 1.889 178.524 176.600 0.059 0.000 0.995 326 E CA 0.909 57.370 56.400 0.103 0.000 0.836 326 E CB -0.110 29.652 29.700 0.103 0.000 0.763 326 E HN 0.494 nan 8.360 nan 0.000 0.491 327 E N -0.204 120.027 120.200 0.052 0.000 2.285 327 E HA -0.003 4.328 4.350 -0.031 0.000 0.194 327 E C 0.655 177.272 176.600 0.028 0.000 0.997 327 E CA 0.036 56.457 56.400 0.034 0.000 0.845 327 E CB 0.244 29.961 29.700 0.028 0.000 0.782 327 E HN 0.037 nan 8.360 nan 0.000 0.491 328 L N 0.000 121.242 121.223 0.032 0.000 2.949 328 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 328 L CA 0.000 54.855 54.840 0.025 0.000 0.813 328 L CB 0.000 42.073 42.059 0.023 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502