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 3lob_1_B DATA FIRST_RESID 57 DATA SEQUENCE TRLSQPGLAF LKCAFAPPDF NTDPGKGIPD RFEGKVVSRK DVLNQSISFT DATA SEQUENCE AGQDTFILIA PTPGVAYWSA SVPAGTFPTS ATTFNPVNYP GFTSMFGTTS DATA SEQUENCE TSRSNQVSSF RYASMNVGIY PTSNLMQFAG SITVWKCPVK LSTVQFPVAT DATA SEQUENCE DPATSSLVHT LVGLNGVLAV GPDNFSESFI KGVFSQSACN EPNFQFNDIL DATA SEQUENCE QGIQTLPPAN VSLGSTGQPF TMDSGAEATS GVVGWGNMDT IVIRVSAPEG DATA SEQUENCE AVNSAILKAW SCIEYRPNPN AMLYQFGHDS PPLDEVALQE YRTVARSLPV DATA SEQUENCE AVIAAQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.697 174.700 -0.005 0.000 1.109 57 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 57 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 58 R N 0.895 121.394 120.500 -0.001 0.000 2.494 58 R HA 0.721 5.061 4.340 0.000 0.000 0.305 58 R C -1.140 175.162 176.300 0.004 0.000 0.959 58 R CA -0.763 55.337 56.100 -0.001 0.000 0.864 58 R CB 1.016 31.316 30.300 -0.001 0.000 1.159 58 R HN 0.348 nan 8.270 nan 0.000 0.446 59 L N -0.806 120.420 121.223 0.006 0.000 2.271 59 L HA 0.678 5.018 4.340 0.000 0.000 0.265 59 L C 0.345 177.223 176.870 0.013 0.000 1.013 59 L CA -1.064 53.784 54.840 0.014 0.000 0.820 59 L CB 0.751 42.824 42.059 0.023 0.000 1.352 59 L HN 0.593 nan 8.230 nan 0.000 0.443 60 S N -0.156 115.555 115.700 0.018 0.000 2.652 60 S HA 0.269 4.739 4.470 0.000 0.000 0.270 60 S C 0.801 175.414 174.600 0.022 0.000 1.243 60 S CA -0.150 58.057 58.200 0.013 0.000 0.999 60 S CB 0.818 64.020 63.200 0.004 0.000 0.973 60 S HN 0.801 nan 8.310 nan 0.000 0.544 61 Q N 0.139 119.947 119.800 0.014 0.000 2.230 61 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 61 Q C -1.203 174.816 176.000 0.031 0.000 0.963 61 Q CA 1.032 56.846 55.803 0.020 0.000 0.866 61 Q CB -2.099 26.645 28.738 0.009 0.000 0.931 61 Q HN 0.657 nan 8.270 nan 0.000 0.452 62 P HA 0.013 nan 4.420 nan 0.000 0.221 62 P C 1.342 178.702 177.300 0.099 0.000 1.155 62 P CA 1.625 64.740 63.100 0.025 0.000 0.812 62 P CB -0.357 31.327 31.700 -0.028 0.000 0.801 63 G N 0.202 109.067 108.800 0.109 0.000 2.813 63 G HA2 -0.060 3.900 3.960 0.000 0.000 0.209 63 G HA3 -0.060 3.900 3.960 0.000 0.000 0.209 63 G C 1.348 176.397 174.900 0.248 0.000 1.150 63 G CA -0.007 45.229 45.100 0.227 0.000 0.785 63 G HN 0.206 nan 8.290 nan 0.000 0.535 64 L N 0.238 121.539 121.223 0.129 0.000 2.286 64 L HA 0.363 4.703 4.340 0.000 0.000 0.203 64 L C 2.669 179.575 176.870 0.060 0.000 1.068 64 L CA 1.553 56.429 54.840 0.060 0.000 0.811 64 L CB -0.733 41.345 42.059 0.032 0.000 0.989 64 L HN 0.210 nan 8.230 nan 0.000 0.467 65 A N 0.232 123.109 122.820 0.095 0.000 1.972 65 A HA -0.278 4.042 4.320 0.000 0.000 0.219 65 A C 2.050 179.728 177.584 0.157 0.000 1.169 65 A CA 1.744 53.843 52.037 0.103 0.000 0.635 65 A CB -0.940 18.114 19.000 0.090 0.000 0.810 65 A HN 0.622 nan 8.150 nan 0.000 0.446 66 F N 0.452 120.452 119.950 0.083 0.000 2.146 66 F HA -0.044 4.483 4.527 0.000 0.000 0.298 66 F C 1.674 177.608 175.800 0.223 0.000 1.096 66 F CA 1.404 59.472 58.000 0.114 0.000 1.275 66 F CB -0.532 38.493 39.000 0.043 0.000 1.008 66 F HN 0.113 nan 8.300 nan 0.000 0.480 67 L N 0.441 121.343 121.223 -0.535 0.000 2.093 67 L HA -0.176 4.164 4.340 0.000 0.000 0.208 67 L C 2.575 179.464 176.870 0.032 0.000 1.085 67 L CA 1.506 56.086 54.840 -0.433 0.000 0.755 67 L CB -0.669 41.203 42.059 -0.311 0.000 0.904 67 L HN 0.114 nan 8.230 nan 0.000 0.435 68 K N -0.192 120.228 120.400 0.033 0.000 2.025 68 K HA -0.187 4.133 4.320 0.000 0.000 0.207 68 K C 2.329 179.036 176.600 0.179 0.000 1.049 68 K CA 1.750 58.098 56.287 0.103 0.000 0.933 68 K CB -0.396 32.146 32.500 0.069 0.000 0.714 68 K HN 0.552 nan 8.250 nan 0.000 0.438 69 C N 0.146 119.556 119.300 0.183 0.000 2.435 69 C HA 0.108 4.568 4.460 0.000 0.000 0.279 69 C C 2.775 177.956 174.990 0.318 0.000 1.321 69 C CA 0.398 59.564 59.018 0.246 0.000 1.752 69 C CB -0.988 26.895 27.740 0.239 0.000 1.959 69 C HN 0.368 nan 8.230 nan 0.000 0.500 70 A N 0.003 122.956 122.820 0.221 0.000 1.929 70 A HA 0.204 4.524 4.320 0.000 0.000 0.216 70 A C 1.568 179.015 177.584 -0.228 0.000 1.176 70 A CA 1.405 53.456 52.037 0.024 0.000 0.628 70 A CB -0.611 18.379 19.000 -0.017 0.000 0.816 70 A HN 0.652 nan 8.150 nan 0.000 0.444 71 F N -1.432 118.563 119.950 0.075 0.000 2.746 71 F HA 0.542 5.069 4.527 0.000 0.000 0.320 71 F C 0.863 176.699 175.800 0.060 0.000 1.097 71 F CA -0.249 57.765 58.000 0.022 0.000 1.195 71 F CB 0.265 39.216 39.000 -0.082 0.000 1.056 71 F HN 0.153 nan 8.300 nan 0.000 0.562 72 A N 0.879 123.875 122.820 0.294 0.000 2.317 72 A HA 0.712 5.032 4.320 0.000 0.000 0.327 72 A C -2.463 175.373 177.584 0.420 0.000 1.178 72 A CA -1.777 50.388 52.037 0.213 0.000 0.817 72 A CB 0.435 19.486 19.000 0.085 0.000 1.189 72 A HN -0.128 nan 8.150 nan 0.000 0.489 73 P HA 0.017 nan 4.420 nan 0.000 0.271 73 P C -1.943 175.391 177.300 0.056 0.000 1.228 73 P CA -0.550 62.918 63.100 0.613 0.000 0.797 73 P CB 0.228 32.347 31.700 0.699 0.000 0.914 74 P HA -0.032 nan 4.420 nan 0.000 0.253 74 P C 0.041 177.130 177.300 -0.351 0.000 1.260 74 P CA 0.863 63.466 63.100 -0.829 0.000 0.800 74 P CB 0.226 30.972 31.700 -1.590 0.000 1.162 75 D N -0.171 120.127 120.400 -0.170 0.000 2.144 75 D HA -0.039 4.601 4.640 0.000 0.000 0.207 75 D C 1.746 177.931 176.300 -0.191 0.000 0.970 75 D CA 1.155 55.032 54.000 -0.205 0.000 0.853 75 D CB -0.545 40.072 40.800 -0.306 0.000 1.007 75 D HN 0.193 nan 8.370 nan 0.000 0.469 76 F N 1.125 121.047 119.950 -0.048 0.000 2.118 76 F HA 0.003 4.530 4.527 0.000 0.000 0.293 76 F C 1.474 177.257 175.800 -0.028 0.000 1.102 76 F CA 0.315 58.304 58.000 -0.019 0.000 1.247 76 F CB -0.554 38.458 39.000 0.020 0.000 1.017 76 F HN -0.192 nan 8.300 nan 0.000 0.475 77 N N 0.791 119.602 118.700 0.185 0.000 2.408 77 N HA 0.024 4.764 4.740 0.000 0.000 0.257 77 N C 0.599 176.111 175.510 0.002 0.000 1.064 77 N CA 0.445 53.545 53.050 0.084 0.000 0.952 77 N CB 1.060 39.603 38.487 0.094 0.000 1.093 77 N HN 0.218 nan 8.380 nan 0.000 0.490 78 T N -0.744 113.815 114.554 0.008 0.000 3.040 78 T HA -0.033 4.317 4.350 0.000 0.000 0.252 78 T C 0.471 175.172 174.700 0.002 0.000 1.064 78 T CA 0.035 62.125 62.100 -0.016 0.000 1.110 78 T CB 0.024 68.883 68.868 -0.014 0.000 0.921 78 T HN 0.588 nan 8.240 nan 0.000 0.480 79 D N 2.496 122.912 120.400 0.027 0.000 2.193 79 D HA 0.196 4.836 4.640 0.000 0.000 0.244 79 D C -1.935 174.408 176.300 0.071 0.000 1.064 79 D CA -2.204 51.821 54.000 0.043 0.000 0.845 79 D CB 2.304 43.130 40.800 0.043 0.000 1.148 79 D HN 0.023 nan 8.370 nan 0.000 0.464 80 P HA 0.003 nan 4.420 nan 0.000 0.222 80 P C 0.736 178.129 177.300 0.154 0.000 1.147 80 P CA 0.966 64.143 63.100 0.128 0.000 0.790 80 P CB 0.077 31.852 31.700 0.124 0.000 0.780 81 G N 0.771 109.644 108.800 0.121 0.000 3.209 81 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 81 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 81 G C 0.174 175.119 174.900 0.074 0.000 1.065 81 G CA -0.336 44.833 45.100 0.115 0.000 0.812 81 G HN -0.089 nan 8.290 nan 0.000 0.573 82 K N 0.419 120.795 120.400 -0.039 0.000 2.293 82 K HA 0.254 4.574 4.320 0.000 0.000 0.204 82 K C 1.836 178.359 176.600 -0.128 0.000 1.045 82 K CA 2.404 58.530 56.287 -0.268 0.000 0.933 82 K CB -0.336 31.937 32.500 -0.379 0.000 0.736 82 K HN 1.965 nan 8.250 nan 0.000 0.463 83 G N -1.457 107.337 108.800 -0.010 0.000 2.327 83 G HA2 0.179 4.139 3.960 0.000 0.000 0.291 83 G HA3 0.179 4.139 3.960 0.000 0.000 0.291 83 G C -1.560 173.270 174.900 -0.116 0.000 1.290 83 G CA -1.013 44.089 45.100 0.003 0.000 0.857 83 G HN -0.031 nan 8.290 nan 0.000 0.520 84 I N 2.650 123.066 120.570 -0.257 0.000 2.342 84 I HA 0.302 4.472 4.170 0.000 0.000 0.291 84 I C -1.710 174.099 176.117 -0.514 0.000 1.010 84 I CA -2.142 58.760 61.300 -0.662 0.000 1.308 84 I CB 2.234 39.744 38.000 -0.817 0.000 1.400 84 I HN 0.148 nan 8.210 nan 0.000 0.488 85 P HA 0.079 nan 4.420 nan 0.000 0.263 85 P C -1.482 175.646 177.300 -0.287 0.000 1.601 85 P CA 0.010 62.936 63.100 -0.290 0.000 1.161 85 P CB -0.057 31.547 31.700 -0.159 0.000 1.730 86 D N 2.428 122.691 120.400 -0.229 0.000 2.636 86 D HA 0.235 4.875 4.640 0.000 0.000 0.275 86 D C 1.182 177.440 176.300 -0.070 0.000 1.130 86 D CA -0.873 53.032 54.000 -0.159 0.000 1.031 86 D CB 1.006 41.685 40.800 -0.202 0.000 1.451 86 D HN -0.184 nan 8.370 nan 0.000 0.505 87 R N -0.539 119.946 120.500 -0.026 0.000 2.113 87 R HA -0.092 4.248 4.340 0.000 0.000 0.244 87 R C 0.788 177.112 176.300 0.039 0.000 1.142 87 R CA 0.639 56.742 56.100 0.005 0.000 0.953 87 R CB -1.087 29.225 30.300 0.019 0.000 0.860 87 R HN 0.494 nan 8.270 nan 0.000 0.438 88 F N 2.211 122.091 119.950 -0.115 0.000 2.607 88 F HA -0.086 4.441 4.527 0.000 0.000 0.374 88 F C 0.738 176.495 175.800 -0.071 0.000 1.104 88 F CA 0.454 58.391 58.000 -0.105 0.000 1.296 88 F CB 0.472 39.367 39.000 -0.176 0.000 1.085 88 F HN 0.042 nan 8.300 nan 0.000 0.584 89 E N 3.554 123.291 120.200 -0.772 0.000 2.921 89 E HA 0.193 4.543 4.350 0.000 0.000 0.203 89 E C 0.498 176.630 176.600 -0.780 0.000 0.975 89 E CA -0.270 55.757 56.400 -0.622 0.000 1.225 89 E CB 0.527 30.056 29.700 -0.286 0.000 1.048 89 E HN 0.750 nan 8.360 nan 0.000 0.477 90 G N 1.218 109.044 108.800 -1.623 0.000 2.537 90 G HA2 0.123 4.083 3.960 0.000 0.000 0.273 90 G HA3 0.123 4.083 3.960 0.000 0.000 0.273 90 G C 0.061 174.783 174.900 -0.296 0.000 1.189 90 G CA -0.548 44.113 45.100 -0.732 0.000 0.881 90 G HN -0.037 nan 8.290 nan 0.000 0.535 91 K N 0.304 120.679 120.400 -0.040 0.000 2.367 91 K HA 0.141 4.461 4.320 0.000 0.000 0.275 91 K C 0.355 176.991 176.600 0.059 0.000 1.125 91 K CA 0.241 56.517 56.287 -0.017 0.000 1.133 91 K CB 0.102 32.572 32.500 -0.051 0.000 0.875 91 K HN 0.386 nan 8.250 nan 0.000 0.467 92 V N -0.275 119.676 119.914 0.062 0.000 3.158 92 V HA 0.704 4.824 4.120 0.000 0.000 0.311 92 V C -0.817 175.279 176.094 0.002 0.000 1.181 92 V CA -1.058 61.314 62.300 0.121 0.000 1.054 92 V CB 2.168 34.163 31.823 0.286 0.000 1.085 92 V HN 0.348 nan 8.190 nan 0.000 0.446 93 V N 1.838 121.766 119.914 0.024 0.000 2.612 93 V HA 0.725 4.845 4.120 0.000 0.000 0.301 93 V C -0.123 176.010 176.094 0.064 0.000 1.059 93 V CA 0.506 62.757 62.300 -0.082 0.000 0.886 93 V CB 1.935 33.675 31.823 -0.138 0.000 1.007 93 V HN 1.663 nan 8.190 nan 0.000 0.426 94 S N 6.447 122.216 115.700 0.116 0.000 2.499 94 S HA 0.754 5.224 4.470 0.000 0.000 0.279 94 S C -0.396 174.258 174.600 0.090 0.000 1.219 94 S CA -0.673 57.632 58.200 0.175 0.000 1.062 94 S CB 1.245 64.589 63.200 0.239 0.000 0.978 94 S HN 1.008 nan 8.310 nan 0.000 0.489 95 R N 1.941 122.499 120.500 0.097 0.000 2.539 95 R HA 0.320 4.660 4.340 0.000 0.000 0.295 95 R C -1.080 175.264 176.300 0.072 0.000 1.138 95 R CA -0.408 55.705 56.100 0.022 0.000 0.936 95 R CB 1.037 31.271 30.300 -0.109 0.000 1.182 95 R HN 0.796 nan 8.270 nan 0.000 0.459 96 K N 2.854 123.299 120.400 0.075 0.000 2.383 96 K HA 0.034 4.354 4.320 0.000 0.000 0.286 96 K C -0.967 175.670 176.600 0.061 0.000 1.051 96 K CA -0.031 56.322 56.287 0.111 0.000 0.974 96 K CB 0.694 33.259 32.500 0.108 0.000 0.968 96 K HN 0.486 nan 8.250 nan 0.000 0.475 97 D N 3.850 124.271 120.400 0.035 0.000 2.349 97 D HA 0.229 4.869 4.640 0.000 0.000 0.232 97 D C -1.241 175.122 176.300 0.105 0.000 1.071 97 D CA -0.390 53.542 54.000 -0.112 0.000 0.832 97 D CB 1.519 41.967 40.800 -0.588 0.000 1.086 97 D HN 0.136 nan 8.370 nan 0.000 0.504 98 V N 4.543 124.604 119.914 0.245 0.000 2.448 98 V HA 0.345 4.465 4.120 0.000 0.000 0.295 98 V C -0.324 176.027 176.094 0.428 0.000 1.025 98 V CA -0.881 61.659 62.300 0.399 0.000 0.859 98 V CB 1.802 33.759 31.823 0.223 0.000 0.988 98 V HN 0.380 nan 8.190 nan 0.000 0.431 99 L N 5.470 126.952 121.223 0.433 0.000 2.316 99 L HA 0.589 4.929 4.340 0.000 0.000 0.280 99 L C -0.390 176.566 176.870 0.144 0.000 1.006 99 L CA 0.138 55.099 54.840 0.202 0.000 0.836 99 L CB 1.167 43.164 42.059 -0.103 0.000 1.221 99 L HN 0.577 nan 8.230 nan 0.000 0.418 100 N N 4.641 123.413 118.700 0.120 0.000 2.400 100 N HA 0.453 5.193 4.740 0.000 0.000 0.288 100 N C -1.561 173.996 175.510 0.077 0.000 1.024 100 N CA -0.167 52.945 53.050 0.104 0.000 0.894 100 N CB 1.741 40.285 38.487 0.096 0.000 1.173 100 N HN 0.734 nan 8.380 nan 0.000 0.487 101 Q N 1.370 121.216 119.800 0.078 0.000 2.468 101 Q HA 0.147 4.487 4.340 0.000 0.000 0.263 101 Q C -1.606 174.440 176.000 0.076 0.000 0.979 101 Q CA -0.641 55.203 55.803 0.069 0.000 0.932 101 Q CB 1.034 29.811 28.738 0.063 0.000 1.462 101 Q HN 0.640 nan 8.270 nan 0.000 0.403 102 S N 3.986 119.731 115.700 0.075 0.000 2.480 102 S HA 0.791 5.261 4.470 0.000 0.000 0.286 102 S C -0.267 174.389 174.600 0.093 0.000 1.180 102 S CA -0.613 57.642 58.200 0.091 0.000 1.075 102 S CB 1.220 64.470 63.200 0.083 0.000 0.996 102 S HN 0.617 nan 8.310 nan 0.000 0.487 103 I N 1.404 122.055 120.570 0.135 0.000 2.865 103 I HA 0.585 4.755 4.170 0.000 0.000 0.302 103 I C -1.040 175.236 176.117 0.264 0.000 1.140 103 I CA -0.360 61.015 61.300 0.126 0.000 1.021 103 I CB 2.309 40.319 38.000 0.016 0.000 1.233 103 I HN 0.719 nan 8.210 nan 0.000 0.427 104 S N 5.022 120.849 115.700 0.211 0.000 2.501 104 S HA 0.628 5.098 4.470 0.000 0.000 0.301 104 S C -0.922 173.893 174.600 0.359 0.000 1.096 104 S CA -0.397 58.002 58.200 0.331 0.000 1.063 104 S CB 1.100 64.406 63.200 0.177 0.000 1.042 104 S HN 0.328 nan 8.310 nan 0.000 0.494 105 F N 1.395 121.337 119.950 -0.014 0.000 2.384 105 F HA 0.328 4.855 4.527 0.000 0.000 0.338 105 F C 1.465 177.240 175.800 -0.042 0.000 1.103 105 F CA -1.022 56.952 58.000 -0.044 0.000 1.157 105 F CB 0.142 39.083 39.000 -0.099 0.000 1.167 105 F HN 0.316 nan 8.300 nan 0.000 0.529 106 T N 2.610 117.212 114.554 0.079 0.000 2.902 106 T HA 0.374 4.724 4.350 0.000 0.000 0.301 106 T C 0.218 174.951 174.700 0.055 0.000 1.012 106 T CA -0.282 61.842 62.100 0.040 0.000 1.151 106 T CB 0.170 69.041 68.868 0.005 0.000 0.946 106 T HN 0.717 nan 8.240 nan 0.000 0.542 107 A N 2.891 125.730 122.820 0.032 0.000 2.425 107 A HA 0.555 4.875 4.320 0.000 0.000 0.249 107 A C 1.592 179.179 177.584 0.004 0.000 1.084 107 A CA 0.095 52.140 52.037 0.013 0.000 0.781 107 A CB -0.417 18.586 19.000 0.005 0.000 1.019 107 A HN 1.526 nan 8.150 nan 0.000 0.490 108 G N 0.653 109.450 108.800 -0.006 0.000 2.189 108 G HA2 -0.229 3.731 3.960 0.000 0.000 0.267 108 G HA3 -0.229 3.731 3.960 0.000 0.000 0.267 108 G C 0.192 175.094 174.900 0.005 0.000 0.975 108 G CA 0.864 45.960 45.100 -0.007 0.000 0.644 108 G HN 0.926 nan 8.290 nan 0.000 0.537 109 Q N -0.047 119.765 119.800 0.019 0.000 2.365 109 Q HA 0.471 4.811 4.340 0.000 0.000 0.269 109 Q C -1.532 174.511 176.000 0.072 0.000 1.061 109 Q CA -0.833 54.992 55.803 0.036 0.000 0.816 109 Q CB 1.359 30.112 28.738 0.026 0.000 1.325 109 Q HN 0.232 nan 8.270 nan 0.000 0.446 110 D N 1.751 122.218 120.400 0.110 0.000 2.313 110 D HA 0.222 4.862 4.640 0.000 0.000 0.239 110 D C -0.920 175.546 176.300 0.278 0.000 1.142 110 D CA 0.152 54.259 54.000 0.179 0.000 0.847 110 D CB 1.251 42.197 40.800 0.243 0.000 1.082 110 D HN 0.212 nan 8.370 nan 0.000 0.480 111 T N 2.344 117.033 114.554 0.224 0.000 2.795 111 T HA 0.442 4.792 4.350 0.000 0.000 0.282 111 T C -0.308 174.568 174.700 0.293 0.000 0.980 111 T CA -0.523 61.711 62.100 0.224 0.000 1.012 111 T CB 0.426 69.308 68.868 0.023 0.000 0.936 111 T HN 0.051 nan 8.240 nan 0.000 0.457 112 F N 2.562 122.569 119.950 0.095 0.000 2.458 112 F HA 0.649 5.176 4.527 0.000 0.000 0.336 112 F C -0.173 175.768 175.800 0.235 0.000 1.114 112 F CA -1.551 56.552 58.000 0.172 0.000 0.987 112 F CB 0.990 40.143 39.000 0.254 0.000 1.130 112 F HN 0.302 nan 8.300 nan 0.000 0.458 113 I N 4.050 124.758 120.570 0.230 0.000 2.608 113 I HA 0.534 4.704 4.170 0.000 0.000 0.295 113 I C -0.967 175.185 176.117 0.058 0.000 1.049 113 I CA -0.760 60.619 61.300 0.131 0.000 1.063 113 I CB 1.867 39.792 38.000 -0.125 0.000 1.248 113 I HN 0.300 nan 8.210 nan 0.000 0.424 114 L N 5.496 126.792 121.223 0.122 0.000 2.385 114 L HA 0.631 4.971 4.340 0.000 0.000 0.273 114 L C -1.066 175.908 176.870 0.174 0.000 0.990 114 L CA -0.750 54.122 54.840 0.054 0.000 0.821 114 L CB 1.778 43.798 42.059 -0.064 0.000 1.279 114 L HN 0.278 nan 8.230 nan 0.000 0.412 115 I N 2.554 123.162 120.570 0.065 0.000 2.330 115 I HA 0.639 4.809 4.170 0.000 0.000 0.286 115 I C 0.381 176.496 176.117 -0.003 0.000 1.025 115 I CA -0.448 60.893 61.300 0.068 0.000 1.197 115 I CB 0.835 38.824 38.000 -0.019 0.000 1.358 115 I HN 0.687 nan 8.210 nan 0.000 0.467 116 A N 9.081 131.934 122.820 0.055 0.000 2.330 116 A HA 0.848 5.168 4.320 0.000 0.000 0.329 116 A C -2.236 175.158 177.584 -0.317 0.000 1.135 116 A CA -1.490 50.464 52.037 -0.138 0.000 0.817 116 A CB 1.121 20.141 19.000 0.034 0.000 1.269 116 A HN 0.526 nan 8.150 nan 0.000 0.469 117 P HA 0.051 nan 4.420 nan 0.000 0.238 117 P C -0.104 177.116 177.300 -0.133 0.000 1.714 117 P CA 0.431 63.111 63.100 -0.701 0.000 0.908 117 P CB -1.023 30.155 31.700 -0.870 0.000 1.893 118 T N -1.853 112.743 114.554 0.069 0.000 2.756 118 T HA 0.476 4.826 4.350 0.000 0.000 0.290 118 T C -2.909 171.944 174.700 0.255 0.000 0.985 118 T CA -2.995 59.239 62.100 0.224 0.000 0.955 118 T CB 1.103 70.188 68.868 0.361 0.000 0.930 118 T HN -0.134 nan 8.240 nan 0.000 0.451 119 P HA 0.331 nan 4.420 nan 0.000 0.271 119 P C 1.207 178.481 177.300 -0.043 0.000 1.216 119 P CA 0.901 63.968 63.100 -0.055 0.000 0.776 119 P CB 0.526 31.944 31.700 -0.469 0.000 0.881 120 G N 1.019 109.890 108.800 0.117 0.000 2.179 120 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 120 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 120 G C -0.087 174.908 174.900 0.159 0.000 0.977 120 G CA -0.119 45.100 45.100 0.198 0.000 0.641 120 G HN 0.542 nan 8.290 nan 0.000 0.533 121 V N 0.303 120.331 119.914 0.190 0.000 2.531 121 V HA 0.724 4.844 4.120 0.000 0.000 0.301 121 V C 1.125 177.199 176.094 -0.033 0.000 1.034 121 V CA 0.172 62.427 62.300 -0.075 0.000 0.865 121 V CB 1.341 33.078 31.823 -0.142 0.000 0.995 121 V HN 0.691 nan 8.190 nan 0.000 0.424 122 A N 5.260 127.730 122.820 -0.585 0.000 1.832 122 A HA 0.168 4.488 4.320 0.000 0.000 0.214 122 A C 0.642 178.102 177.584 -0.207 0.000 1.204 122 A CA 1.930 53.547 52.037 -0.700 0.000 0.606 122 A CB -0.096 18.322 19.000 -0.970 0.000 0.849 122 A HN 1.126 nan 8.150 nan 0.000 0.445 123 Y N -5.676 114.464 120.300 -0.268 0.000 2.829 123 Y HA 0.671 5.221 4.550 0.000 0.000 0.322 123 Y C -1.901 173.827 175.900 -0.285 0.000 1.357 123 Y CA -2.776 55.271 58.100 -0.089 0.000 1.081 123 Y CB 0.280 38.706 38.460 -0.057 0.000 1.339 123 Y HN 0.128 nan 8.280 nan 0.000 0.469 124 W N 1.550 123.057 121.300 0.344 0.000 2.715 124 W HA 0.696 5.356 4.660 0.000 0.000 0.331 124 W C -1.024 175.874 176.519 0.632 0.000 1.031 124 W CA -0.543 56.997 57.345 0.326 0.000 1.237 124 W CB 2.228 31.754 29.460 0.110 0.000 1.378 124 W HN 0.747 nan 8.180 nan 0.000 0.454 125 S N 1.777 117.958 115.700 0.802 0.000 2.566 125 S HA 0.996 5.466 4.470 0.000 0.000 0.298 125 S C -0.627 174.087 174.600 0.189 0.000 1.083 125 S CA -0.694 57.853 58.200 0.578 0.000 0.978 125 S CB 2.425 65.788 63.200 0.273 0.000 1.073 125 S HN 0.976 nan 8.310 nan 0.000 0.491 126 A N 0.806 123.517 122.820 -0.181 0.000 2.612 126 A HA 0.839 5.159 4.320 0.000 0.000 0.293 126 A C -0.736 176.681 177.584 -0.277 0.000 1.075 126 A CA -0.644 51.075 52.037 -0.530 0.000 0.680 126 A CB 1.321 19.468 19.000 -1.421 0.000 1.279 126 A HN 1.266 nan 8.150 nan 0.000 0.411 127 S N -0.154 115.415 115.700 -0.217 0.000 2.500 127 S HA 0.765 5.235 4.470 0.000 0.000 0.301 127 S C -0.539 173.998 174.600 -0.106 0.000 1.092 127 S CA -0.005 58.141 58.200 -0.090 0.000 1.030 127 S CB 0.986 64.149 63.200 -0.060 0.000 1.031 127 S HN 1.927 nan 8.310 nan 0.000 0.483 128 V N 2.184 122.074 119.914 -0.040 0.000 3.046 128 V HA 0.809 4.929 4.120 0.000 0.000 0.316 128 V C -2.646 173.450 176.094 0.004 0.000 1.104 128 V CA -2.721 59.542 62.300 -0.061 0.000 1.006 128 V CB 1.405 33.150 31.823 -0.131 0.000 1.058 128 V HN 0.749 nan 8.190 nan 0.000 0.440 129 P HA 0.187 nan 4.420 nan 0.000 0.269 129 P C 0.027 177.335 177.300 0.014 0.000 1.215 129 P CA 0.339 63.437 63.100 -0.004 0.000 0.780 129 P CB 0.655 32.343 31.700 -0.020 0.000 0.898 130 A N 2.368 125.197 122.820 0.015 0.000 2.616 130 A HA 0.268 4.588 4.320 0.000 0.000 0.234 130 A C 1.634 179.211 177.584 -0.011 0.000 1.024 130 A CA 0.947 52.993 52.037 0.016 0.000 0.758 130 A CB -1.662 17.337 19.000 -0.002 0.000 0.939 130 A HN 0.949 nan 8.150 nan 0.000 0.510 131 G N 1.785 110.581 108.800 -0.007 0.000 2.180 131 G HA2 -0.168 3.792 3.960 0.000 0.000 0.263 131 G HA3 -0.168 3.792 3.960 0.000 0.000 0.263 131 G C 0.543 175.316 174.900 -0.212 0.000 0.989 131 G CA 1.616 46.663 45.100 -0.088 0.000 0.692 131 G HN 2.409 nan 8.290 nan 0.000 0.526 132 T N -2.322 112.146 114.554 -0.144 0.000 2.940 132 T HA 0.780 5.130 4.350 0.000 0.000 0.288 132 T C -0.180 174.400 174.700 -0.199 0.000 1.033 132 T CA -1.030 60.933 62.100 -0.227 0.000 1.033 132 T CB 2.104 70.909 68.868 -0.105 0.000 1.079 132 T HN 0.234 nan 8.240 nan 0.000 0.496 133 F N 0.923 120.861 119.950 -0.020 0.000 2.450 133 F HA 0.583 5.110 4.527 0.000 0.000 0.328 133 F C -2.100 173.542 175.800 -0.263 0.000 1.068 133 F CA -2.706 55.209 58.000 -0.142 0.000 1.007 133 F CB 0.092 39.095 39.000 0.006 0.000 1.251 133 F HN 0.393 nan 8.300 nan 0.000 0.492 134 P HA 0.082 nan 4.420 nan 0.000 0.264 134 P C -0.439 176.825 177.300 -0.060 0.000 1.183 134 P CA 0.229 63.141 63.100 -0.313 0.000 0.763 134 P CB 0.240 31.534 31.700 -0.678 0.000 0.807 135 T N -1.873 112.661 114.554 -0.033 0.000 2.940 135 T HA 0.318 4.668 4.350 0.000 0.000 0.288 135 T C 1.354 176.119 174.700 0.108 0.000 1.045 135 T CA -0.167 61.968 62.100 0.058 0.000 1.018 135 T CB 1.047 69.930 68.868 0.026 0.000 1.151 135 T HN 0.241 nan 8.240 nan 0.000 0.529 136 S N 0.679 116.448 115.700 0.114 0.000 2.407 136 S HA -0.180 4.290 4.470 0.000 0.000 0.235 136 S C 2.274 176.928 174.600 0.090 0.000 1.036 136 S CA 1.009 59.278 58.200 0.114 0.000 1.013 136 S CB -1.218 62.025 63.200 0.072 0.000 0.820 136 S HN 1.092 nan 8.310 nan 0.000 0.476 137 A N 1.943 124.794 122.820 0.053 0.000 2.014 137 A HA 0.145 4.465 4.320 0.000 0.000 0.218 137 A C 1.605 179.197 177.584 0.014 0.000 1.163 137 A CA 1.156 53.210 52.037 0.028 0.000 0.652 137 A CB -1.242 17.763 19.000 0.008 0.000 0.808 137 A HN 0.713 nan 8.150 nan 0.000 0.449 138 T N -1.743 112.809 114.554 -0.003 0.000 2.913 138 T HA 0.506 4.856 4.350 0.000 0.000 0.297 138 T C -0.143 174.555 174.700 -0.003 0.000 1.029 138 T CA -0.062 61.996 62.100 -0.071 0.000 1.104 138 T CB 1.243 69.997 68.868 -0.190 0.000 0.964 138 T HN 0.086 nan 8.240 nan 0.000 0.532 139 T N 1.897 116.409 114.554 -0.069 0.000 2.909 139 T HA 0.556 4.906 4.350 0.000 0.000 0.299 139 T C -1.146 173.524 174.700 -0.050 0.000 1.073 139 T CA -0.502 61.632 62.100 0.057 0.000 0.999 139 T CB 0.963 69.878 68.868 0.078 0.000 1.098 139 T HN 0.530 nan 8.240 nan 0.000 0.477 140 F N 2.173 122.226 119.950 0.171 0.000 2.421 140 F HA 0.532 5.059 4.527 0.000 0.000 0.337 140 F C 0.589 176.590 175.800 0.336 0.000 1.105 140 F CA -0.757 57.394 58.000 0.251 0.000 1.049 140 F CB 1.327 40.537 39.000 0.349 0.000 1.139 140 F HN 0.432 nan 8.300 nan 0.000 0.479 141 N N 3.990 122.927 118.700 0.394 0.000 2.362 141 N HA 0.467 5.207 4.740 0.000 0.000 0.298 141 N C -2.891 172.585 175.510 -0.057 0.000 1.048 141 N CA -1.630 51.521 53.050 0.168 0.000 0.858 141 N CB 1.657 40.162 38.487 0.031 0.000 1.218 141 N HN 0.209 nan 8.380 nan 0.000 0.488 142 P HA 0.294 nan 4.420 nan 0.000 0.285 142 P C -1.083 175.670 177.300 -0.912 0.000 1.269 142 P CA -0.500 61.787 63.100 -1.355 0.000 0.844 142 P CB 1.444 31.731 31.700 -2.356 0.000 1.094 143 V N 2.489 121.747 119.914 -1.092 0.000 2.407 143 V HA 0.239 4.359 4.120 0.000 0.000 0.291 143 V C 0.026 175.671 176.094 -0.748 0.000 1.018 143 V CA -0.664 61.125 62.300 -0.851 0.000 0.842 143 V CB 0.890 32.120 31.823 -0.988 0.000 0.996 143 V HN 0.477 nan 8.190 nan 0.000 0.426 144 N N 3.555 121.948 118.700 -0.512 0.000 2.520 144 N HA 0.355 5.096 4.740 0.000 0.000 0.273 144 N C -0.612 174.804 175.510 -0.157 0.000 1.155 144 N CA -0.217 52.622 53.050 -0.351 0.000 0.967 144 N CB 0.309 38.633 38.487 -0.271 0.000 1.092 144 N HN 0.556 nan 8.380 nan 0.000 0.457 145 Y N 1.926 122.184 120.300 -0.070 0.000 2.457 145 Y HA 0.119 4.669 4.550 0.000 0.000 0.341 145 Y C -1.373 174.571 175.900 0.074 0.000 1.240 145 Y CA -1.360 56.755 58.100 0.025 0.000 1.437 145 Y CB 0.200 38.711 38.460 0.084 0.000 1.328 145 Y HN 0.471 nan 8.280 nan 0.000 0.588 146 P HA -0.056 nan 4.420 nan 0.000 0.266 146 P C 0.474 177.877 177.300 0.172 0.000 1.193 146 P CA 1.027 64.225 63.100 0.163 0.000 0.770 146 P CB 0.476 32.249 31.700 0.122 0.000 0.836 147 G N 2.260 111.143 108.800 0.138 0.000 2.258 147 G HA2 -0.347 3.613 3.960 0.000 0.000 0.274 147 G HA3 -0.347 3.613 3.960 0.000 0.000 0.274 147 G C 0.360 175.354 174.900 0.157 0.000 1.021 147 G CA 0.377 45.541 45.100 0.106 0.000 0.798 147 G HN 0.579 nan 8.290 nan 0.000 0.507 148 F N 1.847 121.880 119.950 0.138 0.000 2.051 148 F HA -0.140 4.387 4.527 0.000 0.000 0.296 148 F C 2.748 178.741 175.800 0.321 0.000 1.122 148 F CA 2.925 61.072 58.000 0.245 0.000 1.201 148 F CB -0.911 38.156 39.000 0.111 0.000 0.978 148 F HN 0.372 nan 8.300 nan 0.000 0.472 149 T N -1.861 112.592 114.554 -0.169 0.000 2.760 149 T HA -0.248 4.102 4.350 0.000 0.000 0.269 149 T C 2.011 176.577 174.700 -0.223 0.000 1.047 149 T CA 1.758 63.706 62.100 -0.252 0.000 1.139 149 T CB -1.279 67.622 68.868 0.056 0.000 0.855 149 T HN 0.364 nan 8.240 nan 0.000 0.471 150 S N 1.478 117.092 115.700 -0.144 0.000 2.442 150 S HA 0.125 4.595 4.470 0.000 0.000 0.236 150 S C 1.666 176.116 174.600 -0.251 0.000 1.007 150 S CA 1.380 59.492 58.200 -0.146 0.000 0.965 150 S CB -0.375 62.771 63.200 -0.090 0.000 0.773 150 S HN 0.659 nan 8.310 nan 0.000 0.504 151 M N -1.270 118.078 119.600 -0.421 0.000 2.279 151 M HA 0.368 4.848 4.480 0.000 0.000 0.306 151 M C -0.267 175.392 176.300 -1.070 0.000 0.965 151 M CA 0.269 55.127 55.300 -0.737 0.000 1.038 151 M CB 0.605 32.627 32.600 -0.964 0.000 1.636 151 M HN 0.094 nan 8.290 nan 0.000 0.574 152 F N 0.989 120.700 119.950 -0.399 0.000 2.850 152 F HA 0.596 5.123 4.527 0.000 0.000 0.329 152 F C 1.422 177.065 175.800 -0.262 0.000 1.182 152 F CA -0.557 57.243 58.000 -0.334 0.000 1.270 152 F CB -0.365 38.357 39.000 -0.463 0.000 0.979 152 F HN 0.221 nan 8.300 nan 0.000 0.506 153 G N 1.585 110.297 108.800 -0.146 0.000 2.581 153 G HA2 -0.381 3.579 3.960 0.000 0.000 0.289 153 G HA3 -0.381 3.579 3.960 0.000 0.000 0.289 153 G C 1.108 175.988 174.900 -0.033 0.000 1.303 153 G CA 0.896 45.950 45.100 -0.076 0.000 0.931 153 G HN 0.465 nan 8.290 nan 0.000 0.555 154 T N -3.462 111.098 114.554 0.009 0.000 3.000 154 T HA 0.428 4.778 4.350 0.000 0.000 0.248 154 T C 1.218 175.961 174.700 0.071 0.000 1.034 154 T CA 1.557 63.683 62.100 0.044 0.000 1.060 154 T CB -0.046 68.841 68.868 0.032 0.000 0.983 154 T HN 1.734 nan 8.240 nan 0.000 0.482 155 T N 0.243 114.834 114.554 0.062 0.000 2.940 155 T HA 0.537 4.887 4.350 0.000 0.000 0.288 155 T C 1.420 176.173 174.700 0.089 0.000 1.033 155 T CA -0.066 62.077 62.100 0.072 0.000 1.033 155 T CB 1.852 70.751 68.868 0.052 0.000 1.079 155 T HN 0.139 nan 8.240 nan 0.000 0.496 156 S N 0.506 116.263 115.700 0.095 0.000 2.419 156 S HA -0.160 4.310 4.470 0.000 0.000 0.235 156 S C 1.806 176.461 174.600 0.091 0.000 1.019 156 S CA 1.393 59.656 58.200 0.106 0.000 0.982 156 S CB -1.474 61.783 63.200 0.095 0.000 0.789 156 S HN 1.029 nan 8.310 nan 0.000 0.490 157 T N -1.612 112.984 114.554 0.071 0.000 3.148 157 T HA 0.261 4.611 4.350 0.000 0.000 0.253 157 T C 0.912 175.643 174.700 0.052 0.000 1.134 157 T CA 0.322 62.458 62.100 0.059 0.000 1.051 157 T CB -0.222 68.675 68.868 0.047 0.000 0.959 157 T HN 0.309 nan 8.240 nan 0.000 0.525 158 S N 0.888 116.623 115.700 0.058 0.000 2.651 158 S HA 0.300 4.770 4.470 0.000 0.000 0.246 158 S C 1.353 175.982 174.600 0.048 0.000 1.039 158 S CA -0.813 57.410 58.200 0.038 0.000 1.013 158 S CB 0.214 63.427 63.200 0.022 0.000 0.861 158 S HN 0.311 nan 8.310 nan 0.000 0.485 159 R N 1.413 121.968 120.500 0.092 0.000 2.112 159 R HA 0.100 4.440 4.340 0.000 0.000 0.216 159 R C 2.264 178.615 176.300 0.086 0.000 1.080 159 R CA 1.200 57.392 56.100 0.154 0.000 0.996 159 R CB -1.245 29.188 30.300 0.222 0.000 0.902 159 R HN 0.538 nan 8.270 nan 0.000 0.449 160 S N 2.223 117.960 115.700 0.062 0.000 2.481 160 S HA -0.101 4.369 4.470 0.000 0.000 0.231 160 S C 1.553 176.156 174.600 0.005 0.000 0.996 160 S CA 0.808 59.032 58.200 0.041 0.000 0.942 160 S CB -0.410 62.818 63.200 0.047 0.000 0.768 160 S HN 0.349 nan 8.310 nan 0.000 0.520 161 N N 1.902 120.591 118.700 -0.019 0.000 2.058 161 N HA -0.186 4.554 4.740 0.000 0.000 0.191 161 N C 1.657 177.131 175.510 -0.061 0.000 1.037 161 N CA 1.248 54.275 53.050 -0.038 0.000 0.848 161 N CB -0.611 37.849 38.487 -0.045 0.000 1.021 161 N HN 0.355 nan 8.380 nan 0.000 0.422 162 Q N 0.753 120.484 119.800 -0.115 0.000 2.046 162 Q HA 0.036 4.376 4.340 0.000 0.000 0.200 162 Q C 1.025 176.974 176.000 -0.085 0.000 0.975 162 Q CA 0.928 56.646 55.803 -0.141 0.000 0.836 162 Q CB -0.038 28.531 28.738 -0.281 0.000 0.896 162 Q HN 0.507 nan 8.270 nan 0.000 0.428 163 V N -3.024 116.851 119.914 -0.066 0.000 3.078 163 V HA 0.530 4.650 4.120 0.000 0.000 0.311 163 V C 0.478 176.596 176.094 0.041 0.000 1.138 163 V CA -0.156 62.152 62.300 0.014 0.000 1.007 163 V CB 1.941 33.808 31.823 0.074 0.000 1.045 163 V HN 0.107 nan 8.190 nan 0.000 0.432 164 S N -0.236 115.493 115.700 0.048 0.000 2.520 164 S HA 0.473 4.943 4.470 0.000 0.000 0.219 164 S C 0.623 175.248 174.600 0.042 0.000 1.028 164 S CA 0.436 58.664 58.200 0.046 0.000 0.921 164 S CB -0.136 63.090 63.200 0.044 0.000 0.844 164 S HN 2.022 nan 8.310 nan 0.000 0.495 165 S N 0.277 115.975 115.700 -0.002 0.000 2.615 165 S HA 0.765 5.235 4.470 0.000 0.000 0.268 165 S C -1.036 173.478 174.600 -0.143 0.000 1.146 165 S CA -0.990 57.195 58.200 -0.026 0.000 0.818 165 S CB 0.882 64.010 63.200 -0.120 0.000 1.111 165 S HN 0.981 nan 8.310 nan 0.000 0.465 166 F N -1.134 118.528 119.950 -0.481 0.000 3.090 166 F HA 0.918 5.445 4.527 0.000 0.000 0.324 166 F C -1.584 174.090 175.800 -0.211 0.000 1.189 166 F CA -1.281 56.383 58.000 -0.561 0.000 0.907 166 F CB 1.097 39.699 39.000 -0.662 0.000 1.445 166 F HN 1.094 nan 8.300 nan 0.000 0.500 167 R N 0.503 120.758 120.500 -0.410 0.000 2.858 167 R HA 0.358 4.698 4.340 0.000 0.000 0.252 167 R C -2.681 173.594 176.300 -0.043 0.000 1.063 167 R CA -0.918 55.014 56.100 -0.280 0.000 0.955 167 R CB 0.455 30.839 30.300 0.140 0.000 1.259 167 R HN 0.757 nan 8.270 nan 0.000 0.477 168 Y N 1.262 121.574 120.300 0.019 0.000 2.319 168 Y HA 0.430 4.980 4.550 0.000 0.000 0.328 168 Y C 1.317 177.325 175.900 0.180 0.000 1.133 168 Y CA 0.932 59.099 58.100 0.112 0.000 1.265 168 Y CB 1.924 40.428 38.460 0.073 0.000 1.218 168 Y HN 0.917 nan 8.280 nan 0.000 0.508 169 A N 2.212 125.261 122.820 0.381 0.000 1.871 169 A HA 0.206 4.526 4.320 0.000 0.000 0.211 169 A C 0.676 178.510 177.584 0.417 0.000 1.207 169 A CA 1.208 53.461 52.037 0.360 0.000 0.620 169 A CB -0.279 18.922 19.000 0.336 0.000 0.860 169 A HN 0.643 nan 8.150 nan 0.000 0.450 170 S N -2.480 113.421 115.700 0.335 0.000 2.643 170 S HA 0.661 5.131 4.470 0.000 0.000 0.270 170 S C -0.952 173.712 174.600 0.106 0.000 1.166 170 S CA -0.390 57.919 58.200 0.181 0.000 0.815 170 S CB 1.068 64.322 63.200 0.090 0.000 1.139 170 S HN 0.604 nan 8.310 nan 0.000 0.472 171 M N 2.537 122.103 119.600 -0.058 0.000 2.215 171 M HA 0.496 4.976 4.480 0.000 0.000 0.251 171 M C -2.304 173.853 176.300 -0.238 0.000 0.987 171 M CA -0.238 54.982 55.300 -0.134 0.000 1.025 171 M CB 1.294 33.752 32.600 -0.237 0.000 2.064 171 M HN 0.791 nan 8.290 nan 0.000 0.473 172 N N 2.591 121.040 118.700 -0.419 0.000 2.319 172 N HA 0.782 5.522 4.740 0.000 0.000 0.305 172 N C -1.699 173.399 175.510 -0.687 0.000 1.103 172 N CA -0.573 52.103 53.050 -0.623 0.000 0.815 172 N CB 2.944 40.803 38.487 -1.046 0.000 1.288 172 N HN 0.452 nan 8.380 nan 0.000 0.493 173 V N -0.522 119.106 119.914 -0.477 0.000 2.971 173 V HA 0.942 5.062 4.120 0.000 0.000 0.309 173 V C -0.526 175.364 176.094 -0.339 0.000 1.130 173 V CA -0.369 61.713 62.300 -0.363 0.000 0.964 173 V CB 1.815 33.522 31.823 -0.194 0.000 1.029 173 V HN 0.762 nan 8.190 nan 0.000 0.427 174 G N 4.429 113.011 108.800 -0.364 0.000 2.694 174 G HA2 0.805 4.765 3.960 0.000 0.000 0.290 174 G HA3 0.805 4.765 3.960 0.000 0.000 0.290 174 G C -1.853 172.769 174.900 -0.463 0.000 1.386 174 G CA -0.669 44.148 45.100 -0.471 0.000 0.872 174 G HN 0.826 nan 8.290 nan 0.000 0.475 175 I N 0.152 120.392 120.570 -0.549 0.000 2.586 175 I HA 0.269 4.439 4.170 0.000 0.000 0.288 175 I C -1.708 174.201 176.117 -0.347 0.000 1.147 175 I CA -0.629 60.443 61.300 -0.380 0.000 1.047 175 I CB 2.374 40.294 38.000 -0.134 0.000 1.244 175 I HN 0.331 nan 8.210 nan 0.000 0.429 176 Y N 6.892 127.164 120.300 -0.047 0.000 2.388 176 Y HA 0.429 4.979 4.550 0.000 0.000 0.328 176 Y C -2.317 173.518 175.900 -0.108 0.000 0.963 176 Y CA -3.344 54.709 58.100 -0.077 0.000 1.240 176 Y CB 0.883 39.313 38.460 -0.051 0.000 1.118 176 Y HN 0.285 nan 8.280 nan 0.000 0.484 177 P HA 0.116 nan 4.420 nan 0.000 0.271 177 P C 0.124 177.361 177.300 -0.106 0.000 1.218 177 P CA 0.027 62.994 63.100 -0.221 0.000 0.780 177 P CB 2.054 33.393 31.700 -0.602 0.000 0.901 178 T N -0.298 114.232 114.554 -0.039 0.000 3.018 178 T HA 0.046 4.396 4.350 0.000 0.000 0.246 178 T C 0.877 175.588 174.700 0.017 0.000 1.026 178 T CA 0.295 62.399 62.100 0.008 0.000 1.081 178 T CB -0.172 68.731 68.868 0.058 0.000 0.970 178 T HN 0.384 nan 8.240 nan 0.000 0.475 179 S N 3.295 119.031 115.700 0.061 0.000 2.542 179 S HA 0.042 4.512 4.470 0.000 0.000 0.287 179 S C 0.396 175.054 174.600 0.095 0.000 1.315 179 S CA -0.180 58.100 58.200 0.132 0.000 1.037 179 S CB 0.032 63.414 63.200 0.304 0.000 0.822 179 S HN 0.716 nan 8.310 nan 0.000 0.513 180 N N 1.385 120.169 118.700 0.141 0.000 2.482 180 N HA 0.270 5.010 4.740 0.000 0.000 0.279 180 N C 0.951 176.615 175.510 0.257 0.000 1.182 180 N CA -0.852 52.277 53.050 0.130 0.000 0.969 180 N CB 0.171 38.713 38.487 0.091 0.000 1.201 180 N HN 0.248 nan 8.380 nan 0.000 0.523 181 L N -0.351 121.013 121.223 0.234 0.000 2.103 181 L HA -0.227 4.113 4.340 0.000 0.000 0.215 181 L C 1.976 178.969 176.870 0.206 0.000 1.080 181 L CA 1.984 57.019 54.840 0.326 0.000 0.764 181 L CB -1.482 40.687 42.059 0.182 0.000 0.890 181 L HN 0.890 nan 8.230 nan 0.000 0.435 182 M N -0.246 119.423 119.600 0.115 0.000 2.506 182 M HA -0.125 4.355 4.480 0.000 0.000 0.260 182 M C 2.059 178.365 176.300 0.011 0.000 1.104 182 M CA 1.038 56.358 55.300 0.033 0.000 1.112 182 M CB 0.084 32.703 32.600 0.032 0.000 1.401 182 M HN 0.473 nan 8.290 nan 0.000 0.473 183 Q N 0.458 120.305 119.800 0.078 0.000 2.394 183 Q HA 0.089 4.429 4.340 0.000 0.000 0.218 183 Q C 0.653 176.708 176.000 0.091 0.000 0.907 183 Q CA -0.232 55.614 55.803 0.070 0.000 0.919 183 Q CB -0.616 28.182 28.738 0.099 0.000 1.051 183 Q HN 0.522 nan 8.270 nan 0.000 0.538 184 F N 1.849 121.858 119.950 0.098 0.000 2.518 184 F HA 0.580 5.107 4.527 0.000 0.000 0.359 184 F C -0.357 175.524 175.800 0.136 0.000 1.118 184 F CA -0.231 57.879 58.000 0.183 0.000 1.287 184 F CB 0.674 39.830 39.000 0.261 0.000 1.132 184 F HN 0.144 nan 8.300 nan 0.000 0.587 185 A N 2.775 125.660 122.820 0.108 0.000 2.610 185 A HA 0.823 5.143 4.320 0.000 0.000 0.291 185 A C -0.137 177.469 177.584 0.036 0.000 1.086 185 A CA -0.358 51.639 52.037 -0.067 0.000 0.677 185 A CB 0.733 19.647 19.000 -0.143 0.000 1.278 185 A HN 2.516 nan 8.150 nan 0.000 0.414 186 G N -0.531 108.287 108.800 0.030 0.000 2.710 186 G HA2 0.488 4.448 3.960 0.000 0.000 0.668 186 G HA3 0.488 4.448 3.960 0.000 0.000 0.668 186 G C -0.158 174.825 174.900 0.139 0.000 1.320 186 G CA 0.306 45.417 45.100 0.019 0.000 0.860 186 G HN 2.529 nan 8.290 nan 0.000 0.538 187 S N -1.295 114.451 115.700 0.077 0.000 2.599 187 S HA 0.836 5.306 4.470 0.000 0.000 0.287 187 S C -0.265 174.387 174.600 0.088 0.000 1.105 187 S CA -0.211 58.049 58.200 0.100 0.000 0.899 187 S CB 2.164 65.388 63.200 0.041 0.000 1.100 187 S HN 2.090 nan 8.310 nan 0.000 0.482 188 I N -0.376 120.256 120.570 0.103 0.000 2.499 188 I HA 0.755 4.925 4.170 0.000 0.000 0.288 188 I C -0.746 175.430 176.117 0.097 0.000 1.048 188 I CA -0.626 60.744 61.300 0.116 0.000 1.062 188 I CB 2.026 40.137 38.000 0.185 0.000 1.238 188 I HN 0.781 nan 8.210 nan 0.000 0.426 189 T N 2.706 117.339 114.554 0.133 0.000 2.924 189 T HA 0.864 5.214 4.350 0.000 0.000 0.291 189 T C -0.493 174.416 174.700 0.348 0.000 1.045 189 T CA -0.842 61.375 62.100 0.194 0.000 1.015 189 T CB 2.277 71.248 68.868 0.172 0.000 1.103 189 T HN 0.528 nan 8.240 nan 0.000 0.496 190 V N 1.301 121.485 119.914 0.450 0.000 2.932 190 V HA 0.792 4.912 4.120 0.000 0.000 0.307 190 V C -1.454 174.962 176.094 0.537 0.000 1.147 190 V CA -1.131 61.407 62.300 0.397 0.000 0.951 190 V CB 1.716 33.685 31.823 0.244 0.000 1.031 190 V HN 1.178 nan 8.190 nan 0.000 0.426 191 W N 2.154 123.491 121.300 0.062 0.000 3.075 191 W HA 0.841 5.501 4.660 0.000 0.000 0.334 191 W C -1.333 175.205 176.519 0.030 0.000 1.243 191 W CA -1.077 56.295 57.345 0.045 0.000 1.170 191 W CB 1.587 31.069 29.460 0.036 0.000 1.452 191 W HN 0.325 nan 8.180 nan 0.000 0.572 192 K N 1.867 122.354 120.400 0.145 0.000 2.274 192 K HA 0.559 4.879 4.320 0.000 0.000 0.262 192 K C -1.334 175.309 176.600 0.072 0.000 0.961 192 K CA -0.610 55.688 56.287 0.018 0.000 0.833 192 K CB 1.803 34.311 32.500 0.013 0.000 1.102 192 K HN 0.504 nan 8.250 nan 0.000 0.436 193 C N 4.637 123.949 119.300 0.019 0.000 2.273 193 C HA 0.323 4.783 4.460 0.000 0.000 0.328 193 C C -2.014 173.007 174.990 0.052 0.000 1.275 193 C CA -1.653 57.405 59.018 0.065 0.000 1.704 193 C CB 0.418 28.194 27.740 0.059 0.000 2.326 193 C HN 0.607 nan 8.230 nan 0.000 0.517 194 P HA 0.113 nan 4.420 nan 0.000 0.256 194 P C -0.516 176.829 177.300 0.075 0.000 1.688 194 P CA 0.377 63.510 63.100 0.055 0.000 1.162 194 P CB 0.128 31.852 31.700 0.041 0.000 1.870 195 V N 4.807 124.800 119.914 0.131 0.000 2.407 195 V HA 0.291 4.411 4.120 0.000 0.000 0.278 195 V C 0.698 176.980 176.094 0.314 0.000 1.037 195 V CA -0.145 62.252 62.300 0.162 0.000 0.900 195 V CB 1.470 33.406 31.823 0.189 0.000 0.983 195 V HN 0.309 nan 8.190 nan 0.000 0.459 196 K N 3.089 123.546 120.400 0.096 0.000 2.295 196 K HA 0.617 4.937 4.320 0.000 0.000 0.239 196 K C -1.029 175.391 176.600 -0.299 0.000 0.991 196 K CA -0.996 55.344 56.287 0.088 0.000 0.845 196 K CB 2.523 35.052 32.500 0.049 0.000 1.197 196 K HN 0.483 nan 8.250 nan 0.000 0.441 197 L N 0.714 121.753 121.223 -0.307 0.000 2.276 197 L HA 0.373 4.713 4.340 0.000 0.000 0.286 197 L C 0.006 176.790 176.870 -0.143 0.000 1.024 197 L CA 0.346 54.942 54.840 -0.408 0.000 0.826 197 L CB 1.140 42.953 42.059 -0.411 0.000 1.211 197 L HN 0.567 nan 8.230 nan 0.000 0.422 198 S N 2.761 118.378 115.700 -0.138 0.000 2.753 198 S HA 0.887 5.357 4.470 0.000 0.000 0.302 198 S C -0.375 174.214 174.600 -0.018 0.000 1.104 198 S CA 0.151 58.316 58.200 -0.059 0.000 0.968 198 S CB 1.228 64.377 63.200 -0.084 0.000 1.278 198 S HN 0.867 nan 8.310 nan 0.000 0.549 199 T N -1.077 113.444 114.554 -0.054 0.000 2.912 199 T HA 0.685 5.035 4.350 0.000 0.000 0.299 199 T C -1.299 173.317 174.700 -0.139 0.000 1.052 199 T CA -0.685 61.350 62.100 -0.108 0.000 0.996 199 T CB 1.139 69.927 68.868 -0.134 0.000 1.070 199 T HN 0.642 nan 8.240 nan 0.000 0.465 200 V N 3.716 123.511 119.914 -0.198 0.000 2.531 200 V HA 0.670 4.790 4.120 0.000 0.000 0.301 200 V C -0.727 175.194 176.094 -0.289 0.000 1.034 200 V CA -0.636 61.530 62.300 -0.223 0.000 0.865 200 V CB 1.693 33.362 31.823 -0.257 0.000 0.995 200 V HN 1.222 nan 8.190 nan 0.000 0.424 201 Q N 7.403 127.102 119.800 -0.167 0.000 2.266 201 Q HA 0.821 5.161 4.340 0.000 0.000 0.261 201 Q C -1.143 174.927 176.000 0.115 0.000 0.985 201 Q CA -0.697 55.078 55.803 -0.046 0.000 0.873 201 Q CB 2.292 31.041 28.738 0.018 0.000 1.306 201 Q HN 0.823 nan 8.270 nan 0.000 0.447 202 F N -2.054 117.876 119.950 -0.033 0.000 2.719 202 F HA 0.643 5.170 4.527 0.000 0.000 0.309 202 F C -2.949 172.837 175.800 -0.023 0.000 1.138 202 F CA -2.736 55.248 58.000 -0.026 0.000 0.943 202 F CB 1.312 40.296 39.000 -0.027 0.000 1.304 202 F HN 0.397 nan 8.300 nan 0.000 0.445 203 P HA 0.312 nan 4.420 nan 0.000 0.274 203 P C -1.127 175.925 177.300 -0.413 0.000 1.237 203 P CA -0.255 62.747 63.100 -0.164 0.000 0.793 203 P CB 2.408 34.057 31.700 -0.085 0.000 0.977 204 V N 0.782 120.518 119.914 -0.296 0.000 2.668 204 V HA 0.460 4.580 4.120 0.000 0.000 0.304 204 V C 0.002 175.997 176.094 -0.164 0.000 1.071 204 V CA -0.902 61.214 62.300 -0.306 0.000 0.894 204 V CB 1.815 33.451 31.823 -0.311 0.000 1.008 204 V HN 0.690 nan 8.190 nan 0.000 0.425 205 A N 3.566 126.304 122.820 -0.136 0.000 2.650 205 A HA 0.760 5.080 4.320 0.000 0.000 0.320 205 A C 0.287 177.831 177.584 -0.066 0.000 1.466 205 A CA -0.033 51.953 52.037 -0.086 0.000 1.099 205 A CB -0.115 18.842 19.000 -0.072 0.000 1.136 205 A HN 0.812 nan 8.150 nan 0.000 0.532 206 T N 0.000 114.521 114.554 -0.056 0.000 2.693 206 T HA 0.441 4.791 4.350 0.000 0.000 0.278 206 T C -1.284 173.397 174.700 -0.031 0.000 0.994 206 T CA -0.581 61.495 62.100 -0.040 0.000 1.033 206 T CB 1.410 70.255 68.868 -0.038 0.000 1.342 206 T HN 0.475 nan 8.240 nan 0.000 0.538 207 D N 2.689 123.075 120.400 -0.023 0.000 2.453 207 D HA 0.388 5.028 4.640 0.000 0.000 0.238 207 D C -1.913 174.379 176.300 -0.014 0.000 1.088 207 D CA -1.094 52.895 54.000 -0.018 0.000 0.854 207 D CB 1.159 41.950 40.800 -0.015 0.000 1.076 207 D HN 0.301 nan 8.370 nan 0.000 0.533 208 P HA 0.407 nan 4.420 nan 0.000 0.276 208 P C -0.721 176.566 177.300 -0.023 0.000 1.252 208 P CA -0.618 62.472 63.100 -0.017 0.000 0.802 208 P CB 0.992 32.684 31.700 -0.013 0.000 1.035 209 A N 1.411 124.215 122.820 -0.027 0.000 2.425 209 A HA 0.557 4.877 4.320 0.000 0.000 0.249 209 A C 0.638 178.200 177.584 -0.036 0.000 1.084 209 A CA 0.255 52.269 52.037 -0.038 0.000 0.781 209 A CB -0.372 18.604 19.000 -0.040 0.000 1.019 209 A HN 0.794 nan 8.150 nan 0.000 0.490 210 T N -1.441 113.085 114.554 -0.047 0.000 2.787 210 T HA 0.649 4.999 4.350 0.000 0.000 0.297 210 T C -0.451 174.219 174.700 -0.049 0.000 1.221 210 T CA -0.305 61.774 62.100 -0.035 0.000 1.006 210 T CB 1.508 70.363 68.868 -0.021 0.000 1.328 210 T HN 0.991 nan 8.240 nan 0.000 0.509 211 S N 1.378 117.069 115.700 -0.015 0.000 2.667 211 S HA 0.596 5.066 4.470 0.000 0.000 0.304 211 S C -0.088 174.561 174.600 0.082 0.000 1.135 211 S CA -0.586 57.625 58.200 0.017 0.000 1.125 211 S CB -0.325 62.897 63.200 0.038 0.000 0.996 211 S HN 1.078 nan 8.310 nan 0.000 0.474 212 S N 4.744 120.527 115.700 0.137 0.000 2.616 212 S HA 0.718 5.188 4.470 0.000 0.000 0.277 212 S C -0.326 174.421 174.600 0.246 0.000 1.234 212 S CA -0.773 57.529 58.200 0.171 0.000 1.028 212 S CB 0.859 64.150 63.200 0.151 0.000 0.988 212 S HN 0.652 nan 8.310 nan 0.000 0.522 213 L N 1.893 123.160 121.223 0.073 0.000 2.325 213 L HA 0.760 5.100 4.340 0.000 0.000 0.278 213 L C -0.919 175.877 176.870 -0.124 0.000 1.023 213 L CA -0.822 53.987 54.840 -0.051 0.000 0.811 213 L CB 1.922 43.932 42.059 -0.082 0.000 1.249 213 L HN 0.788 nan 8.230 nan 0.000 0.431 214 V N -1.424 118.352 119.914 -0.229 0.000 2.808 214 V HA 0.448 4.568 4.120 0.000 0.000 0.308 214 V C -0.367 175.589 176.094 -0.230 0.000 1.099 214 V CA -1.026 61.143 62.300 -0.218 0.000 0.920 214 V CB 1.418 33.136 31.823 -0.175 0.000 1.014 214 V HN 0.566 nan 8.190 nan 0.000 0.425 215 H N 1.837 120.838 119.070 -0.114 0.000 2.972 215 H HA 0.517 5.073 4.556 0.000 0.000 0.343 215 H C 0.261 175.483 175.328 -0.176 0.000 1.054 215 H CA 1.383 57.354 56.048 -0.129 0.000 1.412 215 H CB 1.464 31.167 29.762 -0.099 0.000 1.385 215 H HN 1.014 nan 8.280 nan 0.000 0.600 216 T N 3.041 117.558 114.554 -0.061 0.000 2.853 216 T HA 0.367 4.717 4.350 0.000 0.000 0.311 216 T C -1.015 173.537 174.700 -0.247 0.000 1.307 216 T CA -0.846 61.151 62.100 -0.172 0.000 1.019 216 T CB 0.942 69.697 68.868 -0.188 0.000 1.264 216 T HN 0.311 nan 8.240 nan 0.000 0.497 217 L N 3.734 124.760 121.223 -0.328 0.000 2.295 217 L HA 0.676 5.016 4.340 0.000 0.000 0.285 217 L C 0.231 176.911 176.870 -0.317 0.000 1.035 217 L CA -0.782 53.806 54.840 -0.421 0.000 0.806 217 L CB 1.581 43.294 42.059 -0.577 0.000 1.214 217 L HN 0.516 nan 8.230 nan 0.000 0.426 218 V N 3.514 123.269 119.914 -0.266 0.000 2.966 218 V HA 0.733 4.853 4.120 0.000 0.000 0.317 218 V C 0.972 176.979 176.094 -0.145 0.000 1.070 218 V CA 0.668 62.861 62.300 -0.177 0.000 1.008 218 V CB 1.647 33.395 31.823 -0.125 0.000 1.070 218 V HN 0.989 nan 8.190 nan 0.000 0.457 219 G N 3.399 112.142 108.800 -0.096 0.000 2.168 219 G HA2 -0.233 3.727 3.960 0.000 0.000 0.263 219 G HA3 -0.233 3.727 3.960 0.000 0.000 0.263 219 G C 0.728 175.591 174.900 -0.061 0.000 0.977 219 G CA 0.495 45.564 45.100 -0.051 0.000 0.659 219 G HN 0.848 nan 8.290 nan 0.000 0.533 220 L N 1.647 122.790 121.223 -0.134 0.000 2.083 220 L HA -0.060 4.280 4.340 0.000 0.000 0.209 220 L C 2.537 179.353 176.870 -0.090 0.000 1.083 220 L CA 2.785 57.510 54.840 -0.191 0.000 0.752 220 L CB -1.064 40.789 42.059 -0.343 0.000 0.899 220 L HN 0.576 nan 8.230 nan 0.000 0.433 221 N N 0.537 119.201 118.700 -0.061 0.000 2.149 221 N HA -0.179 4.561 4.740 0.000 0.000 0.188 221 N C 1.782 177.329 175.510 0.062 0.000 1.019 221 N CA 1.559 54.613 53.050 0.007 0.000 0.857 221 N CB -0.181 38.299 38.487 -0.012 0.000 0.997 221 N HN 0.400 nan 8.380 nan 0.000 0.426 222 G N 0.700 109.542 108.800 0.069 0.000 2.532 222 G HA2 -0.197 3.763 3.960 0.000 0.000 0.222 222 G HA3 -0.197 3.763 3.960 0.000 0.000 0.222 222 G C 1.650 176.687 174.900 0.228 0.000 1.102 222 G CA 0.841 46.015 45.100 0.123 0.000 0.742 222 G HN 0.293 nan 8.290 nan 0.000 0.577 223 V N 0.302 120.353 119.914 0.229 0.000 2.759 223 V HA -0.088 4.032 4.120 0.000 0.000 0.256 223 V C 2.769 178.962 176.094 0.165 0.000 1.080 223 V CA 1.005 63.486 62.300 0.303 0.000 1.101 223 V CB -0.172 31.814 31.823 0.272 0.000 0.698 223 V HN 0.255 nan 8.190 nan 0.000 0.477 224 L N -0.018 121.195 121.223 -0.017 0.000 2.046 224 L HA 0.059 4.399 4.340 0.000 0.000 0.208 224 L C 1.227 177.336 176.870 -1.267 0.000 1.077 224 L CA 1.698 56.309 54.840 -0.382 0.000 0.747 224 L CB -0.980 41.015 42.059 -0.107 0.000 0.896 224 L HN 0.339 nan 8.230 nan 0.000 0.432 225 A N -1.280 121.148 122.820 -0.653 0.000 2.350 225 A HA 0.576 4.896 4.320 0.000 0.000 0.324 225 A C -0.637 176.577 177.584 -0.617 0.000 1.118 225 A CA -0.536 51.112 52.037 -0.649 0.000 0.783 225 A CB 1.172 20.030 19.000 -0.236 0.000 1.236 225 A HN -0.169 nan 8.150 nan 0.000 0.457 226 V N 2.204 121.676 119.914 -0.737 0.000 2.599 226 V HA 0.317 4.437 4.120 0.000 0.000 0.300 226 V C 1.477 176.997 176.094 -0.956 0.000 1.034 226 V CA 0.949 62.396 62.300 -1.422 0.000 1.115 226 V CB 0.756 32.017 31.823 -0.936 0.000 0.934 226 V HN 1.209 nan 8.190 nan 0.000 0.485 227 G N 6.919 114.988 108.800 -1.218 0.000 2.368 227 G HA2 0.054 4.014 3.960 0.000 0.000 0.233 227 G HA3 0.054 4.014 3.960 0.000 0.000 0.233 227 G C -1.478 173.287 174.900 -0.225 0.000 1.267 227 G CA -0.451 44.392 45.100 -0.430 0.000 0.873 227 G HN 0.697 nan 8.290 nan 0.000 0.539 228 P HA -0.061 nan 4.420 nan 0.000 0.216 228 P C 0.501 177.778 177.300 -0.039 0.000 1.153 228 P CA 1.481 64.541 63.100 -0.067 0.000 0.858 228 P CB 0.183 31.862 31.700 -0.034 0.000 0.789 229 D N -0.625 119.773 120.400 -0.004 0.000 2.248 229 D HA 0.279 4.919 4.640 0.000 0.000 0.246 229 D C -0.358 175.985 176.300 0.072 0.000 1.027 229 D CA -0.555 53.463 54.000 0.030 0.000 0.853 229 D CB 1.396 42.222 40.800 0.044 0.000 1.243 229 D HN 0.084 nan 8.370 nan 0.000 0.462 230 N N -0.437 118.319 118.700 0.093 0.000 3.261 230 N HA 0.320 5.060 4.740 0.000 0.000 0.248 230 N C -1.922 173.709 175.510 0.202 0.000 1.498 230 N CA -0.969 52.185 53.050 0.173 0.000 0.884 230 N CB 0.541 39.112 38.487 0.140 0.000 1.428 230 N HN 0.334 nan 8.380 nan 0.000 0.517 231 F N 0.766 120.783 119.950 0.112 0.000 2.293 231 F HA 0.620 5.147 4.527 0.000 0.000 0.370 231 F C -0.276 175.579 175.800 0.091 0.000 1.090 231 F CA -0.675 57.375 58.000 0.082 0.000 1.133 231 F CB 0.721 39.764 39.000 0.073 0.000 1.360 231 F HN 0.537 nan 8.300 nan 0.000 0.489 232 S N 4.970 120.398 115.700 -0.454 0.000 2.422 232 S HA 0.603 5.073 4.470 0.000 0.000 0.308 232 S C -0.792 173.435 174.600 -0.622 0.000 1.097 232 S CA -0.155 57.807 58.200 -0.397 0.000 1.099 232 S CB 0.401 63.495 63.200 -0.176 0.000 0.976 232 S HN 0.769 nan 8.310 nan 0.000 0.471 233 E N 2.211 122.068 120.200 -0.572 0.000 2.412 233 E HA 0.412 4.762 4.350 0.000 0.000 0.279 233 E C -1.019 175.524 176.600 -0.096 0.000 0.984 233 E CA -0.472 55.694 56.400 -0.391 0.000 0.788 233 E CB 2.052 31.399 29.700 -0.588 0.000 1.277 233 E HN 0.463 nan 8.360 nan 0.000 0.455 234 S N 2.301 117.995 115.700 -0.009 0.000 2.546 234 S HA -0.016 4.454 4.470 0.000 0.000 0.290 234 S C 1.036 175.711 174.600 0.125 0.000 1.290 234 S CA 0.089 58.350 58.200 0.101 0.000 1.069 234 S CB -0.146 63.131 63.200 0.128 0.000 0.846 234 S HN 0.552 nan 8.310 nan 0.000 0.495 235 F N 5.419 125.404 119.950 0.059 0.000 2.184 235 F HA -0.154 4.373 4.527 0.000 0.000 0.301 235 F C 1.575 177.326 175.800 -0.082 0.000 1.076 235 F CA 1.887 59.893 58.000 0.009 0.000 1.295 235 F CB -0.263 38.756 39.000 0.032 0.000 1.026 235 F HN 0.727 nan 8.300 nan 0.000 0.494 236 I N 0.148 120.468 120.570 -0.417 0.000 2.676 236 I HA -0.209 3.961 4.170 0.000 0.000 0.259 236 I C 1.790 177.604 176.117 -0.505 0.000 1.194 236 I CA 1.075 61.833 61.300 -0.903 0.000 1.473 236 I CB -0.367 36.693 38.000 -1.567 0.000 1.096 236 I HN 0.095 nan 8.210 nan 0.000 0.443 237 K N 1.112 121.370 120.400 -0.236 0.000 2.487 237 K HA 0.169 4.489 4.320 0.000 0.000 0.192 237 K C 1.025 177.606 176.600 -0.032 0.000 1.027 237 K CA 0.499 56.732 56.287 -0.090 0.000 1.054 237 K CB -0.023 32.492 32.500 0.024 0.000 0.824 237 K HN 0.512 nan 8.250 nan 0.000 0.510 238 G N 1.284 110.023 108.800 -0.101 0.000 2.682 238 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 238 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 238 G C -0.641 174.316 174.900 0.096 0.000 1.333 238 G CA -0.173 44.904 45.100 -0.038 0.000 0.904 238 G HN 0.258 nan 8.290 nan 0.000 0.569 239 V N -0.591 119.348 119.914 0.041 0.000 3.174 239 V HA 0.671 4.791 4.120 0.000 0.000 0.280 239 V C -1.456 174.629 176.094 -0.015 0.000 1.554 239 V CA -0.323 61.968 62.300 -0.015 0.000 1.016 239 V CB 1.855 33.675 31.823 -0.006 0.000 1.197 239 V HN 1.574 nan 8.190 nan 0.000 0.453 240 F N 4.569 124.386 119.950 -0.221 0.000 2.529 240 F HA 0.845 5.372 4.527 0.000 0.000 0.320 240 F C -0.287 175.379 175.800 -0.223 0.000 1.118 240 F CA -0.019 57.880 58.000 -0.169 0.000 0.915 240 F CB 2.042 41.010 39.000 -0.054 0.000 1.161 240 F HN 0.717 nan 8.300 nan 0.000 0.445 241 S N 4.186 120.078 115.700 0.321 0.000 2.607 241 S HA 0.624 5.094 4.470 0.000 0.000 0.273 241 S C -1.782 172.797 174.600 -0.034 0.000 1.148 241 S CA -0.475 57.723 58.200 -0.004 0.000 0.833 241 S CB 2.332 65.486 63.200 -0.077 0.000 1.130 241 S HN 0.793 nan 8.310 nan 0.000 0.470 242 Q N 0.743 120.464 119.800 -0.132 0.000 2.418 242 Q HA 0.616 4.956 4.340 0.000 0.000 0.282 242 Q C -1.520 174.380 176.000 -0.167 0.000 1.044 242 Q CA -0.853 54.849 55.803 -0.170 0.000 0.813 242 Q CB 2.145 30.753 28.738 -0.218 0.000 1.428 242 Q HN 0.520 nan 8.270 nan 0.000 0.402 243 S N -0.085 115.510 115.700 -0.175 0.000 2.532 243 S HA 0.904 5.374 4.470 0.000 0.000 0.301 243 S C -1.298 173.221 174.600 -0.134 0.000 1.083 243 S CA -0.186 57.925 58.200 -0.149 0.000 1.025 243 S CB 1.342 64.445 63.200 -0.162 0.000 1.056 243 S HN 0.665 nan 8.310 nan 0.000 0.494 244 A N 1.817 124.584 122.820 -0.089 0.000 2.387 244 A HA 0.687 5.007 4.320 0.000 0.000 0.298 244 A C -0.013 177.605 177.584 0.057 0.000 1.165 244 A CA -0.649 51.385 52.037 -0.005 0.000 0.814 244 A CB 0.443 19.396 19.000 -0.079 0.000 1.357 244 A HN 0.975 nan 8.150 nan 0.000 0.443 245 C N 0.763 120.181 119.300 0.197 0.000 2.563 245 C HA 0.065 4.525 4.460 0.000 0.000 0.411 245 C C 1.754 176.720 174.990 -0.040 0.000 1.386 245 C CA 0.736 59.775 59.018 0.036 0.000 1.703 245 C CB -1.111 26.567 27.740 -0.103 0.000 2.596 245 C HN 0.915 nan 8.230 nan 0.000 0.605 246 N N 1.646 120.293 118.700 -0.089 0.000 2.254 246 N HA 0.074 4.814 4.740 0.000 0.000 0.190 246 N C 0.018 175.478 175.510 -0.083 0.000 1.107 246 N CA 0.111 53.121 53.050 -0.067 0.000 0.869 246 N CB 0.287 38.743 38.487 -0.052 0.000 0.983 246 N HN 0.815 nan 8.380 nan 0.000 0.487 247 E N 0.351 120.460 120.200 -0.151 0.000 2.277 247 E HA 0.350 4.700 4.350 0.000 0.000 0.266 247 E C -1.690 174.791 176.600 -0.197 0.000 0.901 247 E CA -2.158 54.148 56.400 -0.156 0.000 0.782 247 E CB 2.012 31.606 29.700 -0.177 0.000 1.228 247 E HN -0.084 nan 8.360 nan 0.000 0.424 248 P HA -0.124 nan 4.420 nan 0.000 0.215 248 P C -0.497 176.721 177.300 -0.136 0.000 1.157 248 P CA 1.232 64.277 63.100 -0.093 0.000 0.868 248 P CB 0.108 31.780 31.700 -0.046 0.000 0.788 249 N N -0.710 117.894 118.700 -0.161 0.000 2.402 249 N HA 0.244 4.984 4.740 0.000 0.000 0.294 249 N C -0.826 174.522 175.510 -0.270 0.000 1.203 249 N CA -0.789 52.193 53.050 -0.114 0.000 0.838 249 N CB 0.832 39.313 38.487 -0.011 0.000 1.306 249 N HN -0.174 nan 8.380 nan 0.000 0.510 250 F N 0.380 120.257 119.950 -0.121 0.000 2.424 250 F HA 0.295 4.822 4.527 0.000 0.000 0.356 250 F C 0.729 176.399 175.800 -0.217 0.000 1.110 250 F CA -0.313 57.596 58.000 -0.152 0.000 1.161 250 F CB 0.687 39.581 39.000 -0.177 0.000 1.115 250 F HN 0.171 nan 8.300 nan 0.000 0.507 251 Q N 2.793 122.544 119.800 -0.081 0.000 2.377 251 Q HA 0.460 4.800 4.340 0.000 0.000 0.271 251 Q C -1.102 174.863 176.000 -0.058 0.000 1.077 251 Q CA -0.801 54.919 55.803 -0.138 0.000 0.820 251 Q CB 2.550 31.226 28.738 -0.103 0.000 1.347 251 Q HN 0.547 nan 8.270 nan 0.000 0.444 252 F N 1.681 121.519 119.950 -0.186 0.000 2.427 252 F HA 0.225 4.752 4.527 0.000 0.000 0.352 252 F C 0.231 175.900 175.800 -0.217 0.000 1.100 252 F CA -0.596 57.266 58.000 -0.230 0.000 1.191 252 F CB 0.908 39.794 39.000 -0.190 0.000 1.128 252 F HN 0.503 nan 8.300 nan 0.000 0.533 253 N N 3.230 121.824 118.700 -0.178 0.000 2.421 253 N HA 0.139 4.879 4.740 0.000 0.000 0.285 253 N C -0.912 174.676 175.510 0.130 0.000 1.027 253 N CA -0.717 52.268 53.050 -0.107 0.000 0.918 253 N CB 0.899 39.209 38.487 -0.294 0.000 1.152 253 N HN 0.381 nan 8.380 nan 0.000 0.485 254 D N 1.222 121.715 120.400 0.155 0.000 2.361 254 D HA 0.066 4.706 4.640 0.000 0.000 0.239 254 D C 0.712 177.153 176.300 0.234 0.000 1.200 254 D CA 0.053 54.153 54.000 0.167 0.000 0.915 254 D CB 0.901 41.772 40.800 0.119 0.000 1.170 254 D HN 0.219 nan 8.370 nan 0.000 0.444 255 I N 0.027 120.697 120.570 0.167 0.000 2.886 255 I HA 0.181 4.351 4.170 0.000 0.000 0.299 255 I C 0.530 176.715 176.117 0.113 0.000 1.044 255 I CA -0.442 60.938 61.300 0.133 0.000 1.310 255 I CB 0.072 38.138 38.000 0.111 0.000 1.441 255 I HN 0.162 nan 8.210 nan 0.000 0.578 256 L N 4.062 125.342 121.223 0.094 0.000 2.342 256 L HA 0.343 4.683 4.340 0.000 0.000 0.276 256 L C -0.089 176.831 176.870 0.083 0.000 0.997 256 L CA -0.669 54.215 54.840 0.074 0.000 0.838 256 L CB 1.237 43.316 42.059 0.033 0.000 1.224 256 L HN 0.471 nan 8.230 nan 0.000 0.416 257 Q N 1.702 121.554 119.800 0.087 0.000 2.259 257 Q HA 0.297 4.637 4.340 0.000 0.000 0.246 257 Q C 1.142 177.194 176.000 0.086 0.000 0.920 257 Q CA 0.403 56.258 55.803 0.087 0.000 0.895 257 Q CB 1.719 30.505 28.738 0.080 0.000 1.220 257 Q HN 0.882 nan 8.270 nan 0.000 0.439 258 G N 2.119 110.969 108.800 0.084 0.000 2.186 258 G HA2 -0.278 3.682 3.960 0.000 0.000 0.266 258 G HA3 -0.278 3.682 3.960 0.000 0.000 0.266 258 G C 0.161 175.109 174.900 0.080 0.000 0.982 258 G CA 0.208 45.355 45.100 0.079 0.000 0.670 258 G HN 0.546 nan 8.290 nan 0.000 0.533 259 I N 0.031 120.650 120.570 0.081 0.000 2.304 259 I HA 0.379 4.549 4.170 0.000 0.000 0.291 259 I C 1.001 177.167 176.117 0.082 0.000 1.018 259 I CA -0.467 60.876 61.300 0.071 0.000 1.260 259 I CB 1.649 39.678 38.000 0.049 0.000 1.390 259 I HN 0.053 nan 8.210 nan 0.000 0.475 260 Q N 3.134 122.981 119.800 0.079 0.000 2.532 260 Q HA 0.148 4.488 4.340 0.000 0.000 0.247 260 Q C 0.209 176.267 176.000 0.095 0.000 0.872 260 Q CA 0.760 56.619 55.803 0.093 0.000 0.963 260 Q CB 0.954 29.743 28.738 0.084 0.000 1.159 260 Q HN 0.785 nan 8.270 nan 0.000 0.598 261 T N -1.770 112.825 114.554 0.068 0.000 2.906 261 T HA 0.700 5.050 4.350 0.000 0.000 0.295 261 T C -0.992 173.718 174.700 0.017 0.000 1.061 261 T CA -0.757 61.378 62.100 0.058 0.000 1.000 261 T CB 1.396 70.301 68.868 0.062 0.000 1.103 261 T HN -0.006 nan 8.240 nan 0.000 0.486 262 L N 2.935 124.149 121.223 -0.015 0.000 2.482 262 L HA 0.497 4.837 4.340 0.000 0.000 0.269 262 L C -2.542 174.286 176.870 -0.070 0.000 0.967 262 L CA -1.937 52.864 54.840 -0.064 0.000 0.851 262 L CB 2.545 44.524 42.059 -0.134 0.000 1.242 262 L HN 0.616 nan 8.230 nan 0.000 0.404 263 P HA 0.127 nan 4.420 nan 0.000 0.266 263 P C -2.607 174.686 177.300 -0.012 0.000 1.195 263 P CA -0.857 62.214 63.100 -0.049 0.000 0.768 263 P CB -0.144 31.531 31.700 -0.041 0.000 0.838 264 P HA 0.034 nan 4.420 nan 0.000 0.272 264 P C 0.013 177.332 177.300 0.031 0.000 1.223 264 P CA -0.003 63.110 63.100 0.021 0.000 0.784 264 P CB 0.393 32.109 31.700 0.027 0.000 0.923 265 A N 2.700 125.543 122.820 0.038 0.000 2.583 265 A HA -0.047 4.273 4.320 0.000 0.000 0.231 265 A C 1.088 178.698 177.584 0.043 0.000 1.065 265 A CA 0.723 52.784 52.037 0.039 0.000 0.760 265 A CB -1.146 17.877 19.000 0.039 0.000 1.001 265 A HN 0.815 nan 8.150 nan 0.000 0.509 266 N N -1.884 116.842 118.700 0.043 0.000 2.948 266 N HA -0.153 4.587 4.740 0.000 0.000 0.239 266 N C -0.703 174.848 175.510 0.070 0.000 0.954 266 N CA 0.815 53.894 53.050 0.048 0.000 0.941 266 N CB -1.134 37.381 38.487 0.047 0.000 1.101 266 N HN 0.449 nan 8.380 nan 0.000 0.579 267 V N 1.268 121.224 119.914 0.070 0.000 2.444 267 V HA 0.314 4.434 4.120 0.000 0.000 0.294 267 V C 0.392 176.531 176.094 0.074 0.000 1.022 267 V CA -0.521 61.837 62.300 0.097 0.000 0.850 267 V CB 1.792 33.657 31.823 0.069 0.000 0.992 267 V HN 0.205 nan 8.190 nan 0.000 0.426 268 S N 3.254 119.013 115.700 0.098 0.000 2.562 268 S HA 0.164 4.634 4.470 0.000 0.000 0.281 268 S C 0.948 175.577 174.600 0.049 0.000 1.333 268 S CA -0.364 57.878 58.200 0.069 0.000 1.052 268 S CB 0.710 63.957 63.200 0.078 0.000 0.884 268 S HN 0.692 nan 8.310 nan 0.000 0.506 269 L N 6.210 127.450 121.223 0.028 0.000 2.141 269 L HA 0.211 4.551 4.340 0.000 0.000 0.209 269 L C 2.166 179.036 176.870 -0.001 0.000 1.094 269 L CA 2.325 57.168 54.840 0.004 0.000 0.763 269 L CB -1.175 40.890 42.059 0.010 0.000 0.908 269 L HN 0.874 nan 8.230 nan 0.000 0.437 270 G N -0.888 107.924 108.800 0.019 0.000 2.421 270 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 270 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 270 G C 1.558 176.470 174.900 0.021 0.000 1.171 270 G CA 0.994 46.105 45.100 0.019 0.000 0.775 270 G HN 0.563 nan 8.290 nan 0.000 0.543 271 S N 0.897 116.632 115.700 0.059 0.000 2.419 271 S HA -0.188 4.282 4.470 0.000 0.000 0.233 271 S C 2.374 176.946 174.600 -0.046 0.000 1.016 271 S CA 2.102 60.357 58.200 0.092 0.000 0.974 271 S CB -0.987 62.399 63.200 0.311 0.000 0.786 271 S HN 0.620 nan 8.310 nan 0.000 0.492 272 T N -1.695 112.809 114.554 -0.082 0.000 2.951 272 T HA 0.324 4.674 4.350 0.000 0.000 0.268 272 T C 1.952 176.569 174.700 -0.139 0.000 1.073 272 T CA 1.233 63.241 62.100 -0.154 0.000 1.134 272 T CB -0.906 67.878 68.868 -0.140 0.000 0.884 272 T HN 1.020 nan 8.240 nan 0.000 0.479 273 G N 1.605 110.347 108.800 -0.098 0.000 2.284 273 G HA2 -0.316 3.644 3.960 0.000 0.000 0.247 273 G HA3 -0.316 3.644 3.960 0.000 0.000 0.247 273 G C 0.134 174.961 174.900 -0.120 0.000 1.012 273 G CA 0.255 45.299 45.100 -0.093 0.000 0.618 273 G HN 1.064 nan 8.290 nan 0.000 0.521 274 Q N 1.293 120.993 119.800 -0.168 0.000 2.373 274 Q HA 0.533 4.873 4.340 0.000 0.000 0.255 274 Q C -1.010 174.853 176.000 -0.228 0.000 0.980 274 Q CA -0.979 54.675 55.803 -0.248 0.000 0.882 274 Q CB 1.605 30.139 28.738 -0.341 0.000 1.249 274 Q HN 0.294 nan 8.270 nan 0.000 0.438 275 P HA -0.097 nan 4.420 nan 0.000 0.217 275 P C -0.325 177.000 177.300 0.042 0.000 1.150 275 P CA 1.288 64.332 63.100 -0.094 0.000 0.832 275 P CB 0.005 31.723 31.700 0.029 0.000 0.787 276 F N -2.960 116.991 119.950 0.002 0.000 2.626 276 F HA 0.577 5.104 4.527 0.000 0.000 0.311 276 F C -0.112 175.705 175.800 0.029 0.000 1.088 276 F CA -1.403 56.617 58.000 0.033 0.000 0.949 276 F CB 0.041 39.095 39.000 0.091 0.000 1.322 276 F HN -0.433 nan 8.300 nan 0.000 0.461 277 T N 2.154 116.850 114.554 0.237 0.000 2.813 277 T HA 0.456 4.806 4.350 0.000 0.000 0.297 277 T C -0.289 174.542 174.700 0.219 0.000 1.036 277 T CA -0.404 61.784 62.100 0.147 0.000 1.044 277 T CB 0.524 69.460 68.868 0.113 0.000 0.993 277 T HN 0.491 nan 8.240 nan 0.000 0.535 278 M N 3.449 123.120 119.600 0.118 0.000 2.183 278 M HA 0.272 4.752 4.480 0.000 0.000 0.277 278 M C -1.454 174.934 176.300 0.146 0.000 0.995 278 M CA -1.016 54.361 55.300 0.129 0.000 0.969 278 M CB 1.941 34.481 32.600 -0.100 0.000 1.659 278 M HN 0.807 nan 8.290 nan 0.000 0.462 279 D N 0.808 121.360 120.400 0.253 0.000 2.375 279 D HA 0.312 4.952 4.640 0.000 0.000 0.247 279 D C 0.290 176.763 176.300 0.289 0.000 1.061 279 D CA -0.329 53.797 54.000 0.210 0.000 0.834 279 D CB 1.851 42.736 40.800 0.142 0.000 1.247 279 D HN 0.440 nan 8.370 nan 0.000 0.489 280 S N 1.841 117.675 115.700 0.224 0.000 2.395 280 S HA 0.332 4.802 4.470 0.000 0.000 0.225 280 S C 1.118 175.748 174.600 0.049 0.000 1.027 280 S CA 1.443 59.746 58.200 0.171 0.000 0.965 280 S CB -0.658 62.631 63.200 0.148 0.000 0.812 280 S HN 1.112 nan 8.310 nan 0.000 0.482 281 G N 0.290 109.127 108.800 0.062 0.000 2.378 281 G HA2 0.227 4.187 3.960 0.000 0.000 0.198 281 G HA3 0.227 4.187 3.960 0.000 0.000 0.198 281 G C -0.154 174.772 174.900 0.043 0.000 1.223 281 G CA -0.329 44.791 45.100 0.034 0.000 1.088 281 G HN 1.106 nan 8.290 nan 0.000 0.530 282 A N -0.154 122.688 122.820 0.037 0.000 2.462 282 A HA 0.577 4.897 4.320 0.000 0.000 0.243 282 A C 1.295 178.922 177.584 0.072 0.000 1.076 282 A CA 1.230 53.297 52.037 0.050 0.000 0.773 282 A CB 0.087 19.112 19.000 0.043 0.000 1.010 282 A HN 0.760 nan 8.150 nan 0.000 0.493 283 E N 1.501 121.749 120.200 0.079 0.000 2.171 283 E HA -0.275 4.075 4.350 0.000 0.000 0.197 283 E C 2.180 178.861 176.600 0.135 0.000 0.997 283 E CA 1.455 57.918 56.400 0.106 0.000 0.810 283 E CB -0.175 29.578 29.700 0.088 0.000 0.738 283 E HN 0.806 nan 8.360 nan 0.000 0.467 284 A N 1.303 124.186 122.820 0.106 0.000 1.841 284 A HA -0.195 4.125 4.320 0.000 0.000 0.214 284 A C 2.526 180.206 177.584 0.160 0.000 1.195 284 A CA 2.329 54.432 52.037 0.111 0.000 0.611 284 A CB -1.109 17.934 19.000 0.072 0.000 0.835 284 A HN 0.405 nan 8.150 nan 0.000 0.443 285 T N -3.234 111.394 114.554 0.122 0.000 2.701 285 T HA 0.068 4.418 4.350 0.000 0.000 0.263 285 T C 1.221 176.004 174.700 0.138 0.000 1.040 285 T CA 1.548 63.715 62.100 0.111 0.000 1.147 285 T CB -0.381 68.505 68.868 0.030 0.000 0.865 285 T HN 0.448 nan 8.240 nan 0.000 0.426 286 S N -1.011 114.718 115.700 0.049 0.000 2.911 286 S HA 0.731 5.201 4.470 0.000 0.000 0.319 286 S C -0.900 173.677 174.600 -0.038 0.000 1.154 286 S CA -0.094 57.964 58.200 -0.238 0.000 0.857 286 S CB 1.423 64.397 63.200 -0.378 0.000 1.279 286 S HN 1.183 nan 8.310 nan 0.000 0.593 287 G N -0.315 108.366 108.800 -0.198 0.000 2.355 287 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 287 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 287 G C -2.075 172.851 174.900 0.043 0.000 1.507 287 G CA -0.365 44.773 45.100 0.064 0.000 0.823 287 G HN 0.882 nan 8.290 nan 0.000 0.569 288 V N 2.586 122.574 119.914 0.123 0.000 2.288 288 V HA 0.272 4.392 4.120 0.000 0.000 0.266 288 V C 1.611 177.757 176.094 0.086 0.000 1.048 288 V CA 0.146 62.528 62.300 0.135 0.000 0.842 288 V CB 0.422 32.327 31.823 0.136 0.000 1.064 288 V HN 1.044 nan 8.190 nan 0.000 0.472 289 V N 2.712 122.642 119.914 0.027 0.000 2.255 289 V HA 0.399 4.519 4.120 0.000 0.000 0.243 289 V C 0.994 177.082 176.094 -0.010 0.000 1.038 289 V CA 1.510 63.799 62.300 -0.018 0.000 1.008 289 V CB -0.831 30.869 31.823 -0.205 0.000 0.645 289 V HN 0.807 nan 8.190 nan 0.000 0.449 290 G N -2.663 106.126 108.800 -0.018 0.000 2.649 290 G HA2 0.436 4.396 3.960 0.000 0.000 0.290 290 G HA3 0.436 4.396 3.960 0.000 0.000 0.290 290 G C -2.360 172.763 174.900 0.371 0.000 1.426 290 G CA -0.416 44.766 45.100 0.137 0.000 0.794 290 G HN 0.356 nan 8.290 nan 0.000 0.483 291 W N 1.828 123.304 121.300 0.293 0.000 2.391 291 W HA 0.548 5.208 4.660 0.000 0.000 0.312 291 W C 0.214 176.898 176.519 0.276 0.000 1.003 291 W CA -0.745 56.736 57.345 0.226 0.000 1.375 291 W CB 1.197 30.687 29.460 0.051 0.000 1.253 291 W HN 0.842 nan 8.180 nan 0.000 0.416 292 G N 3.410 112.148 108.800 -0.104 0.000 2.606 292 G HA2 -0.015 3.945 3.960 0.000 0.000 0.252 292 G HA3 -0.015 3.945 3.960 0.000 0.000 0.252 292 G C 0.006 174.726 174.900 -0.300 0.000 1.206 292 G CA -0.553 44.486 45.100 -0.102 0.000 0.861 292 G HN 0.530 nan 8.290 nan 0.000 0.561 293 N N 1.584 120.189 118.700 -0.159 0.000 2.807 293 N HA 0.218 4.958 4.740 0.000 0.000 0.259 293 N C -0.313 175.114 175.510 -0.137 0.000 1.149 293 N CA 0.330 53.309 53.050 -0.119 0.000 1.042 293 N CB 0.507 38.933 38.487 -0.102 0.000 1.367 293 N HN 0.265 nan 8.380 nan 0.000 0.516 294 M N 0.455 119.937 119.600 -0.197 0.000 2.371 294 M HA 0.213 4.693 4.480 0.000 0.000 0.287 294 M C -0.962 175.243 176.300 -0.158 0.000 1.149 294 M CA -0.735 54.453 55.300 -0.187 0.000 0.929 294 M CB 2.402 34.826 32.600 -0.294 0.000 1.683 294 M HN 0.029 nan 8.290 nan 0.000 0.470 295 D N 2.211 122.556 120.400 -0.093 0.000 2.423 295 D HA 0.231 4.871 4.640 0.000 0.000 0.238 295 D C -0.002 176.244 176.300 -0.091 0.000 1.142 295 D CA 0.925 54.895 54.000 -0.050 0.000 0.884 295 D CB 0.839 41.621 40.800 -0.031 0.000 1.199 295 D HN 0.400 nan 8.370 nan 0.000 0.438 296 T N 1.367 115.893 114.554 -0.046 0.000 2.928 296 T HA 0.509 4.859 4.350 0.000 0.000 0.284 296 T C 0.565 175.208 174.700 -0.094 0.000 1.008 296 T CA -0.601 61.457 62.100 -0.071 0.000 1.057 296 T CB 0.708 69.588 68.868 0.020 0.000 1.018 296 T HN 0.142 nan 8.240 nan 0.000 0.493 297 I N 2.101 122.600 120.570 -0.118 0.000 2.359 297 I HA 0.425 4.595 4.170 0.000 0.000 0.294 297 I C -0.487 175.499 176.117 -0.218 0.000 0.987 297 I CA -0.928 60.280 61.300 -0.154 0.000 1.225 297 I CB 1.499 39.421 38.000 -0.130 0.000 1.366 297 I HN 0.228 nan 8.210 nan 0.000 0.466 298 V N 7.521 127.200 119.914 -0.391 0.000 2.513 298 V HA 0.544 4.664 4.120 0.000 0.000 0.299 298 V C -0.194 175.523 176.094 -0.629 0.000 1.035 298 V CA -0.513 61.420 62.300 -0.612 0.000 0.889 298 V CB 2.070 33.168 31.823 -1.210 0.000 0.988 298 V HN 0.487 nan 8.190 nan 0.000 0.440 299 I N 4.426 124.735 120.570 -0.436 0.000 2.571 299 I HA 0.480 4.650 4.170 0.000 0.000 0.286 299 I C -0.228 175.735 176.117 -0.257 0.000 1.134 299 I CA -0.605 60.532 61.300 -0.272 0.000 1.052 299 I CB 1.887 39.819 38.000 -0.114 0.000 1.237 299 I HN 0.724 nan 8.210 nan 0.000 0.435 300 R N 5.901 126.254 120.500 -0.246 0.000 2.500 300 R HA 0.815 5.155 4.340 0.000 0.000 0.277 300 R C -1.593 174.621 176.300 -0.144 0.000 1.026 300 R CA -0.432 55.396 56.100 -0.453 0.000 1.058 300 R CB 1.748 31.830 30.300 -0.364 0.000 1.078 300 R HN 0.379 nan 8.270 nan 0.000 0.509 301 V N 2.720 122.567 119.914 -0.112 0.000 2.498 301 V HA 0.193 4.313 4.120 0.000 0.000 0.283 301 V C -0.479 175.626 176.094 0.018 0.000 1.015 301 V CA -0.812 61.510 62.300 0.037 0.000 0.867 301 V CB 1.315 33.274 31.823 0.225 0.000 1.025 301 V HN 0.918 nan 8.190 nan 0.000 0.441 302 S N 3.554 119.241 115.700 -0.022 0.000 2.510 302 S HA 0.620 5.090 4.470 0.000 0.000 0.279 302 S C 0.399 174.934 174.600 -0.107 0.000 1.284 302 S CA 0.233 58.414 58.200 -0.032 0.000 1.059 302 S CB 0.657 63.844 63.200 -0.022 0.000 0.901 302 S HN 1.168 nan 8.310 nan 0.000 0.491 303 A N 7.466 130.243 122.820 -0.071 0.000 2.536 303 A HA 0.600 4.920 4.320 0.000 0.000 0.329 303 A C -2.766 174.773 177.584 -0.075 0.000 1.321 303 A CA -1.690 50.276 52.037 -0.119 0.000 0.804 303 A CB 0.516 19.497 19.000 -0.031 0.000 1.126 303 A HN 0.588 nan 8.150 nan 0.000 0.480 304 P HA -0.002 nan 4.420 nan 0.000 0.266 304 P C 1.076 178.345 177.300 -0.051 0.000 1.195 304 P CA 0.032 63.096 63.100 -0.060 0.000 0.768 304 P CB 0.889 32.548 31.700 -0.068 0.000 0.838 305 E N 2.486 122.665 120.200 -0.034 0.000 2.077 305 E HA -0.124 4.226 4.350 0.000 0.000 0.193 305 E C 1.049 177.634 176.600 -0.025 0.000 0.989 305 E CA 1.632 58.017 56.400 -0.025 0.000 0.800 305 E CB -1.166 28.523 29.700 -0.018 0.000 0.746 305 E HN 0.512 nan 8.360 nan 0.000 0.452 306 G N 1.248 110.029 108.800 -0.031 0.000 3.213 306 G HA2 0.468 4.428 3.960 0.000 0.000 0.263 306 G HA3 0.468 4.428 3.960 0.000 0.000 0.263 306 G C -0.320 174.558 174.900 -0.036 0.000 0.829 306 G CA 0.216 45.299 45.100 -0.029 0.000 1.983 306 G HN 0.511 nan 8.290 nan 0.000 0.616 307 A N 0.190 122.991 122.820 -0.032 0.000 2.601 307 A HA 0.717 5.037 4.320 0.000 0.000 0.291 307 A C -1.474 176.102 177.584 -0.013 0.000 1.075 307 A CA -0.490 51.526 52.037 -0.034 0.000 0.671 307 A CB 1.538 20.497 19.000 -0.067 0.000 1.277 307 A HN 0.608 nan 8.150 nan 0.000 0.417 308 V N 2.446 122.370 119.914 0.017 0.000 2.407 308 V HA 0.447 4.567 4.120 0.000 0.000 0.291 308 V C -0.948 175.199 176.094 0.088 0.000 1.018 308 V CA -0.800 61.531 62.300 0.052 0.000 0.842 308 V CB 1.511 33.379 31.823 0.075 0.000 0.996 308 V HN 0.726 nan 8.190 nan 0.000 0.426 309 N N 3.154 121.870 118.700 0.026 0.000 2.569 309 N HA 0.430 5.170 4.740 0.000 0.000 0.254 309 N C -0.665 174.937 175.510 0.153 0.000 1.004 309 N CA -0.229 52.815 53.050 -0.010 0.000 0.904 309 N CB 2.053 40.099 38.487 -0.736 0.000 1.165 309 N HN 0.560 nan 8.380 nan 0.000 0.513 310 S N 0.727 116.591 115.700 0.274 0.000 2.593 310 S HA 0.948 5.418 4.470 0.000 0.000 0.297 310 S C -0.226 174.512 174.600 0.231 0.000 1.112 310 S CA -0.676 57.663 58.200 0.231 0.000 1.043 310 S CB 2.089 65.385 63.200 0.160 0.000 1.054 310 S HN 0.707 nan 8.310 nan 0.000 0.516 311 A N 1.365 124.312 122.820 0.212 0.000 2.581 311 A HA 0.591 4.911 4.320 0.000 0.000 0.294 311 A C -1.513 176.168 177.584 0.162 0.000 1.035 311 A CA -0.773 51.359 52.037 0.157 0.000 0.684 311 A CB 0.439 19.530 19.000 0.151 0.000 1.282 311 A HN 0.672 nan 8.150 nan 0.000 0.417 312 I N 1.425 122.073 120.570 0.131 0.000 2.566 312 I HA 0.570 4.740 4.170 0.000 0.000 0.303 312 I C -0.366 175.788 176.117 0.062 0.000 0.983 312 I CA -0.766 60.610 61.300 0.127 0.000 1.235 312 I CB 1.641 39.753 38.000 0.187 0.000 1.386 312 I HN 0.590 nan 8.210 nan 0.000 0.494 313 L N 5.424 126.674 121.223 0.044 0.000 2.446 313 L HA 0.477 4.817 4.340 0.000 0.000 0.268 313 L C -1.264 175.608 176.870 0.003 0.000 0.975 313 L CA -0.513 54.311 54.840 -0.026 0.000 0.848 313 L CB 1.343 43.397 42.059 -0.008 0.000 1.225 313 L HN 0.688 nan 8.230 nan 0.000 0.410 314 K N 3.888 124.262 120.400 -0.043 0.000 2.164 314 K HA 0.824 5.144 4.320 0.000 0.000 0.258 314 K C -0.723 175.931 176.600 0.091 0.000 0.951 314 K CA -0.460 55.892 56.287 0.108 0.000 0.844 314 K CB 2.323 34.958 32.500 0.225 0.000 1.099 314 K HN 0.653 nan 8.250 nan 0.000 0.435 315 A N 3.224 126.173 122.820 0.214 0.000 2.497 315 A HA 0.475 4.795 4.320 0.000 0.000 0.280 315 A C -2.088 175.746 177.584 0.416 0.000 1.065 315 A CA -0.792 51.318 52.037 0.122 0.000 0.781 315 A CB 0.172 19.199 19.000 0.044 0.000 1.289 315 A HN 0.796 nan 8.150 nan 0.000 0.415 316 W N 1.913 123.349 121.300 0.226 0.000 2.839 316 W HA 0.744 5.404 4.660 0.000 0.000 0.334 316 W C -0.531 176.106 176.519 0.196 0.000 1.064 316 W CA -0.751 56.741 57.345 0.246 0.000 1.236 316 W CB 1.253 30.807 29.460 0.157 0.000 1.405 316 W HN 0.865 nan 8.180 nan 0.000 0.478 317 S N 2.688 118.567 115.700 0.298 0.000 2.594 317 S HA 0.666 5.136 4.470 0.000 0.000 0.296 317 S C -0.141 174.634 174.600 0.292 0.000 1.124 317 S CA -0.872 57.484 58.200 0.260 0.000 1.011 317 S CB 0.066 63.444 63.200 0.298 0.000 1.016 317 S HN 0.927 nan 8.310 nan 0.000 0.485 318 C N 3.770 123.266 119.300 0.326 0.000 2.601 318 C HA 0.851 5.311 4.460 0.000 0.000 0.409 318 C C 0.388 175.537 174.990 0.265 0.000 1.293 318 C CA -0.863 58.323 59.018 0.281 0.000 2.101 318 C CB -1.340 26.578 27.740 0.296 0.000 2.639 318 C HN 1.018 nan 8.230 nan 0.000 0.592 319 I N 0.184 120.886 120.570 0.220 0.000 2.984 319 I HA 0.490 4.660 4.170 0.000 0.000 0.303 319 I C -1.547 174.715 176.117 0.241 0.000 1.381 319 I CA -0.333 61.061 61.300 0.156 0.000 0.988 319 I CB 2.155 40.111 38.000 -0.072 0.000 1.307 319 I HN 0.816 nan 8.210 nan 0.000 0.460 320 E N 4.339 124.632 120.200 0.154 0.000 2.222 320 E HA 0.488 4.838 4.350 0.000 0.000 0.267 320 E C -1.979 174.707 176.600 0.144 0.000 0.884 320 E CA -0.586 55.965 56.400 0.252 0.000 0.764 320 E CB 2.264 32.101 29.700 0.229 0.000 1.169 320 E HN 0.338 nan 8.360 nan 0.000 0.413 321 Y N 0.290 120.575 120.300 -0.025 0.000 2.602 321 Y HA 0.443 4.993 4.550 0.000 0.000 0.342 321 Y C 0.134 175.958 175.900 -0.126 0.000 1.029 321 Y CA -1.339 56.704 58.100 -0.095 0.000 1.080 321 Y CB 1.123 39.546 38.460 -0.061 0.000 1.284 321 Y HN 0.205 nan 8.280 nan 0.000 0.485 322 R N 3.045 123.541 120.500 -0.007 0.000 2.233 322 R HA 0.323 4.663 4.340 0.000 0.000 0.334 322 R C -2.863 173.478 176.300 0.069 0.000 1.037 322 R CA -2.243 53.860 56.100 0.005 0.000 0.920 322 R CB 0.539 30.794 30.300 -0.075 0.000 1.137 322 R HN 0.404 nan 8.270 nan 0.000 0.492 323 P HA -0.011 nan 4.420 nan 0.000 0.268 323 P C -0.474 176.969 177.300 0.239 0.000 1.205 323 P CA -0.069 63.104 63.100 0.121 0.000 0.771 323 P CB 0.987 32.715 31.700 0.048 0.000 0.858 324 N N 3.358 122.156 118.700 0.163 0.000 2.499 324 N HA 0.117 4.857 4.740 0.000 0.000 0.281 324 N C -1.574 173.953 175.510 0.029 0.000 1.098 324 N CA -1.679 51.426 53.050 0.092 0.000 0.979 324 N CB 0.974 39.473 38.487 0.020 0.000 1.121 324 N HN 0.254 nan 8.380 nan 0.000 0.466 325 P HA -0.258 nan 4.420 nan 0.000 0.218 325 P C 1.165 178.228 177.300 -0.395 0.000 1.154 325 P CA 1.351 64.071 63.100 -0.633 0.000 0.872 325 P CB 0.072 31.516 31.700 -0.427 0.000 0.790 326 N N 0.070 118.657 118.700 -0.189 0.000 2.120 326 N HA -0.115 4.625 4.740 0.000 0.000 0.188 326 N C 0.679 176.139 175.510 -0.083 0.000 1.024 326 N CA 0.713 53.690 53.050 -0.122 0.000 0.852 326 N CB -0.913 37.526 38.487 -0.080 0.000 1.003 326 N HN -0.058 nan 8.380 nan 0.000 0.424 327 A N 1.218 124.011 122.820 -0.045 0.000 2.608 327 A HA -0.070 4.250 4.320 0.000 0.000 0.239 327 A C 1.395 178.984 177.584 0.008 0.000 1.018 327 A CA 0.161 52.192 52.037 -0.010 0.000 0.766 327 A CB 0.100 19.116 19.000 0.027 0.000 0.928 327 A HN 0.378 nan 8.150 nan 0.000 0.512 328 M N 2.724 122.321 119.600 -0.005 0.000 2.686 328 M HA -0.047 4.433 4.480 0.000 0.000 0.246 328 M C 1.146 177.477 176.300 0.052 0.000 1.096 328 M CA 0.959 56.263 55.300 0.006 0.000 1.076 328 M CB -0.899 31.704 32.600 0.005 0.000 1.504 328 M HN 0.801 nan 8.290 nan 0.000 0.524 329 L N -4.109 117.164 121.223 0.085 0.000 2.664 329 L HA 0.118 4.458 4.340 0.000 0.000 0.233 329 L C 1.883 178.788 176.870 0.059 0.000 1.113 329 L CA 0.383 55.352 54.840 0.215 0.000 0.896 329 L CB -2.124 40.030 42.059 0.158 0.000 1.163 329 L HN 0.093 nan 8.230 nan 0.000 0.497 330 Y N 2.368 122.601 120.300 -0.111 0.000 2.298 330 Y HA -0.267 4.283 4.550 0.000 0.000 0.287 330 Y C 2.381 178.149 175.900 -0.220 0.000 1.164 330 Y CA 2.061 60.084 58.100 -0.128 0.000 1.229 330 Y CB -0.008 38.389 38.460 -0.105 0.000 0.977 330 Y HN 0.302 nan 8.280 nan 0.000 0.538 331 Q N -1.040 118.565 119.800 -0.325 0.000 2.297 331 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 331 Q C 1.483 177.123 176.000 -0.601 0.000 0.962 331 Q CA 1.515 57.026 55.803 -0.486 0.000 0.879 331 Q CB -0.333 28.064 28.738 -0.568 0.000 0.947 331 Q HN 0.614 nan 8.270 nan 0.000 0.462 332 F N -0.415 119.439 119.950 -0.159 0.000 2.569 332 F HA 0.199 4.726 4.527 0.000 0.000 0.295 332 F C 1.496 177.089 175.800 -0.345 0.000 1.115 332 F CA -0.057 57.829 58.000 -0.191 0.000 1.450 332 F CB -0.357 38.542 39.000 -0.168 0.000 1.107 332 F HN -0.064 nan 8.300 nan 0.000 0.563 333 G N 0.397 109.023 108.800 -0.291 0.000 2.340 333 G HA2 0.284 4.244 3.960 0.000 0.000 0.245 333 G HA3 0.284 4.244 3.960 0.000 0.000 0.245 333 G C -0.855 173.821 174.900 -0.373 0.000 1.294 333 G CA -0.140 44.694 45.100 -0.444 0.000 0.896 333 G HN 0.395 nan 8.290 nan 0.000 0.522 334 H N -0.368 118.655 119.070 -0.078 0.000 2.771 334 H HA 0.521 5.077 4.556 0.000 0.000 0.367 334 H C -0.623 174.659 175.328 -0.077 0.000 1.172 334 H CA -1.648 54.358 56.048 -0.070 0.000 1.186 334 H CB 0.741 30.482 29.762 -0.034 0.000 1.790 334 H HN 0.280 nan 8.280 nan 0.000 0.556 335 D N 0.378 120.827 120.400 0.081 0.000 2.414 335 D HA 0.053 4.693 4.640 0.000 0.000 0.242 335 D C 0.209 176.483 176.300 -0.043 0.000 1.129 335 D CA -0.007 53.975 54.000 -0.030 0.000 0.885 335 D CB 1.049 41.798 40.800 -0.084 0.000 1.198 335 D HN 0.508 nan 8.370 nan 0.000 0.437 336 S N 2.376 118.000 115.700 -0.125 0.000 2.552 336 S HA 0.071 4.541 4.470 0.000 0.000 0.289 336 S C -2.151 172.365 174.600 -0.140 0.000 1.304 336 S CA -1.126 57.008 58.200 -0.110 0.000 1.063 336 S CB 0.323 63.425 63.200 -0.163 0.000 0.848 336 S HN 0.231 nan 8.310 nan 0.000 0.499 337 P HA 0.217 nan 4.420 nan 0.000 0.269 337 P C -2.640 174.593 177.300 -0.113 0.000 1.209 337 P CA -1.325 61.706 63.100 -0.114 0.000 0.776 337 P CB -0.636 31.001 31.700 -0.106 0.000 0.876 338 P HA 0.013 nan 4.420 nan 0.000 0.270 338 P C 0.021 177.279 177.300 -0.071 0.000 1.227 338 P CA -0.143 62.912 63.100 -0.075 0.000 0.788 338 P CB 0.171 31.838 31.700 -0.055 0.000 0.926 339 L N 2.002 123.191 121.223 -0.057 0.000 2.490 339 L HA 0.140 4.480 4.340 0.000 0.000 0.274 339 L C 0.127 176.978 176.870 -0.032 0.000 1.201 339 L CA 1.053 55.864 54.840 -0.049 0.000 0.869 339 L CB -0.440 41.601 42.059 -0.030 0.000 1.123 339 L HN 0.280 nan 8.230 nan 0.000 0.484 340 D N 3.587 123.971 120.400 -0.026 0.000 2.346 340 D HA 0.095 4.735 4.640 0.000 0.000 0.255 340 D C 0.381 176.696 176.300 0.025 0.000 1.276 340 D CA -0.278 53.724 54.000 0.003 0.000 0.941 340 D CB 0.894 41.704 40.800 0.016 0.000 1.199 340 D HN 0.607 nan 8.370 nan 0.000 0.537 341 E N 1.303 121.518 120.200 0.024 0.000 2.118 341 E HA -0.097 4.253 4.350 0.000 0.000 0.195 341 E C 2.018 178.648 176.600 0.049 0.000 0.992 341 E CA 0.873 57.295 56.400 0.036 0.000 0.804 341 E CB 0.337 30.052 29.700 0.026 0.000 0.741 341 E HN 0.392 nan 8.360 nan 0.000 0.458 342 V N 1.424 121.363 119.914 0.041 0.000 2.295 342 V HA -0.242 3.878 4.120 0.000 0.000 0.246 342 V C 2.466 178.597 176.094 0.062 0.000 1.049 342 V CA 1.917 64.241 62.300 0.040 0.000 1.024 342 V CB -0.935 30.903 31.823 0.025 0.000 0.648 342 V HN 0.247 nan 8.190 nan 0.000 0.447 343 A N -0.235 122.639 122.820 0.089 0.000 1.969 343 A HA -0.049 4.271 4.320 0.000 0.000 0.218 343 A C 2.193 179.923 177.584 0.242 0.000 1.169 343 A CA 1.411 53.540 52.037 0.153 0.000 0.635 343 A CB -0.435 18.692 19.000 0.212 0.000 0.810 343 A HN 0.519 nan 8.150 nan 0.000 0.445 344 L N -1.120 120.221 121.223 0.198 0.000 2.072 344 L HA -0.161 4.179 4.340 0.000 0.000 0.205 344 L C 2.671 179.692 176.870 0.252 0.000 1.079 344 L CA 0.963 55.947 54.840 0.240 0.000 0.752 344 L CB -0.733 41.416 42.059 0.149 0.000 0.906 344 L HN 0.302 nan 8.230 nan 0.000 0.436 345 Q N 0.016 119.909 119.800 0.155 0.000 2.167 345 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 345 Q C 2.021 178.079 176.000 0.097 0.000 0.970 345 Q CA 1.220 57.093 55.803 0.118 0.000 0.855 345 Q CB -0.161 28.618 28.738 0.069 0.000 0.911 345 Q HN 0.382 nan 8.270 nan 0.000 0.438 346 E N -0.385 119.863 120.200 0.081 0.000 2.112 346 E HA -0.135 4.215 4.350 0.000 0.000 0.190 346 E C 1.728 178.307 176.600 -0.036 0.000 0.979 346 E CA 0.603 56.997 56.400 -0.010 0.000 0.814 346 E CB -0.285 29.384 29.700 -0.051 0.000 0.762 346 E HN 0.400 nan 8.360 nan 0.000 0.460 347 Y N 1.086 121.383 120.300 -0.005 0.000 2.145 347 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 347 Y C 1.868 177.884 175.900 0.194 0.000 1.145 347 Y CA 1.966 60.129 58.100 0.105 0.000 1.148 347 Y CB 0.030 38.742 38.460 0.420 0.000 0.981 347 Y HN -0.043 nan 8.280 nan 0.000 0.507 348 R N -0.451 120.232 120.500 0.305 0.000 2.081 348 R HA -0.101 4.239 4.340 0.000 0.000 0.235 348 R C 2.152 178.476 176.300 0.039 0.000 1.131 348 R CA 1.720 57.927 56.100 0.178 0.000 0.960 348 R CB -1.654 28.768 30.300 0.205 0.000 0.856 348 R HN 0.351 nan 8.270 nan 0.000 0.436 349 T N 1.308 115.870 114.554 0.013 0.000 2.777 349 T HA -0.039 4.311 4.350 0.000 0.000 0.266 349 T C 2.010 176.669 174.700 -0.068 0.000 1.040 349 T CA 1.295 63.379 62.100 -0.027 0.000 1.141 349 T CB -0.129 68.719 68.868 -0.033 0.000 0.868 349 T HN -0.014 nan 8.240 nan 0.000 0.444 350 V N 1.511 121.341 119.914 -0.140 0.000 2.809 350 V HA -0.040 4.080 4.120 0.000 0.000 0.256 350 V C 2.730 178.816 176.094 -0.012 0.000 1.080 350 V CA 1.211 63.414 62.300 -0.163 0.000 1.102 350 V CB -1.147 30.385 31.823 -0.484 0.000 0.705 350 V HN 0.490 nan 8.190 nan 0.000 0.475 351 A N 0.882 123.695 122.820 -0.011 0.000 1.841 351 A HA -0.210 4.110 4.320 0.000 0.000 0.214 351 A C 2.413 179.983 177.584 -0.023 0.000 1.195 351 A CA 1.813 53.837 52.037 -0.021 0.000 0.611 351 A CB -0.549 18.390 19.000 -0.103 0.000 0.835 351 A HN 0.472 nan 8.150 nan 0.000 0.443 352 R N -0.164 120.324 120.500 -0.019 0.000 2.152 352 R HA -0.091 4.249 4.340 0.000 0.000 0.232 352 R C 1.998 178.288 176.300 -0.017 0.000 1.117 352 R CA 1.772 57.864 56.100 -0.013 0.000 0.981 352 R CB -0.267 30.029 30.300 -0.006 0.000 0.870 352 R HN 0.467 nan 8.270 nan 0.000 0.451 353 S N 0.948 116.633 115.700 -0.025 0.000 2.357 353 S HA 0.033 4.503 4.470 0.000 0.000 0.221 353 S C 0.830 175.411 174.600 -0.031 0.000 1.031 353 S CA 0.402 58.584 58.200 -0.030 0.000 0.982 353 S CB -0.128 63.045 63.200 -0.046 0.000 0.853 353 S HN 0.215 nan 8.310 nan 0.000 0.458 354 L N 2.912 124.116 121.223 -0.032 0.000 2.514 354 L HA 0.123 4.463 4.340 0.000 0.000 0.280 354 L C -2.164 174.677 176.870 -0.048 0.000 1.223 354 L CA -1.302 53.509 54.840 -0.049 0.000 0.864 354 L CB -0.430 41.596 42.059 -0.055 0.000 1.118 354 L HN 0.110 nan 8.230 nan 0.000 0.494 355 P HA 0.010 nan 4.420 nan 0.000 0.274 355 P C 0.754 178.031 177.300 -0.039 0.000 1.256 355 P CA -0.524 62.557 63.100 -0.031 0.000 0.795 355 P CB 0.746 32.431 31.700 -0.026 0.000 1.038 356 V N -0.043 119.876 119.914 0.008 0.000 2.250 356 V HA -0.144 3.976 4.120 0.000 0.000 0.250 356 V C 0.577 176.645 176.094 -0.043 0.000 1.060 356 V CA 2.704 65.019 62.300 0.025 0.000 1.030 356 V CB -0.922 30.971 31.823 0.116 0.000 0.643 356 V HN 0.788 nan 8.190 nan 0.000 0.445 357 A N -1.431 121.324 122.820 -0.108 0.000 2.599 357 A HA 0.707 5.027 4.320 0.000 0.000 0.290 357 A C -0.872 176.412 177.584 -0.499 0.000 1.101 357 A CA 0.116 51.953 52.037 -0.333 0.000 0.674 357 A CB 1.663 20.394 19.000 -0.449 0.000 1.277 357 A HN 1.444 nan 8.150 nan 0.000 0.419 358 V N -0.571 119.008 119.914 -0.558 0.000 3.074 358 V HA 0.851 4.971 4.120 0.000 0.000 0.314 358 V C 0.138 175.967 176.094 -0.441 0.000 1.117 358 V CA -0.611 61.451 62.300 -0.397 0.000 1.014 358 V CB 1.475 33.171 31.823 -0.212 0.000 1.057 358 V HN 1.628 nan 8.190 nan 0.000 0.438 359 I N 1.787 122.287 120.570 -0.115 0.000 2.836 359 I HA 0.681 4.851 4.170 0.000 0.000 0.285 359 I C 0.661 176.825 176.117 0.078 0.000 1.174 359 I CA 0.167 61.512 61.300 0.076 0.000 1.405 359 I CB 0.720 38.834 38.000 0.190 0.000 1.385 359 I HN 1.073 nan 8.210 nan 0.000 0.594 360 A N 4.635 127.524 122.820 0.115 0.000 2.346 360 A HA 0.532 4.852 4.320 0.000 0.000 0.252 360 A C 1.195 178.871 177.584 0.154 0.000 1.089 360 A CA 0.209 52.349 52.037 0.172 0.000 0.797 360 A CB 0.116 19.213 19.000 0.161 0.000 1.047 360 A HN 2.326 nan 8.150 nan 0.000 0.494 361 A N -0.920 122.011 122.820 0.186 0.000 3.080 361 A HA -0.143 4.177 4.320 0.000 0.000 0.254 361 A C 0.269 177.926 177.584 0.122 0.000 1.277 361 A CA 1.701 53.801 52.037 0.104 0.000 1.065 361 A CB -2.125 16.903 19.000 0.046 0.000 1.160 361 A HN 1.317 nan 8.150 nan 0.000 0.886 362 Q N 0.000 119.907 119.800 0.178 0.000 2.315 362 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 362 Q CA 0.000 55.895 55.803 0.154 0.000 1.022 362 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 362 Q HN 0.000 nan 8.270 nan 0.000 0.481