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 1dbq_1_A DATA FIRST_RESID 60 DATA SEQUENCE KSIGLLATSS EAAYFAEIIE AVEKNCFQKG YTLILGNAWN NLEKQRAYLS DATA SEQUENCE MMAQKRVDGL LVMCSEYPEP LLAMLEEYRH IPMVVMDWGE AKADFTDAVI DATA SEQUENCE DNAFEGGYMA GRYLIERGHR EIGVIPGPXX XXXXAGRLAG FMKAMEEAMI DATA SEQUENCE KVPESWIVQG DFEPESGYRA MQQILSQPHR PTAVFCGGDI MAMGALCAAD DATA SEQUENCE EMGLRVPQDV SLIGYDNVRN ARYFTPALTT IHQPKDSLGE TAFNMLLDRI DATA SEQUENCE VNKREEPQSI EVHPRLIERR SVADGPFRDY RR 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 60 K HA 0.000 nan 4.320 nan 0.000 0.191 60 K C 0.000 176.472 176.600 -0.213 0.000 0.988 60 K CA 0.000 56.085 56.287 -0.337 0.000 0.838 60 K CB 0.000 31.937 32.500 -0.938 0.000 1.064 61 S N 2.619 118.229 115.700 -0.150 0.000 2.473 61 S HA 0.755 5.225 4.470 0.000 0.000 0.307 61 S C -0.793 173.776 174.600 -0.051 0.000 1.094 61 S CA -0.645 57.531 58.200 -0.040 0.000 1.070 61 S CB 0.670 63.861 63.200 -0.015 0.000 1.019 61 S HN 0.473 nan 8.310 nan 0.000 0.480 62 I N 3.172 123.754 120.570 0.020 0.000 2.509 62 I HA 0.596 4.766 4.170 0.000 0.000 0.293 62 I C 0.477 176.613 176.117 0.033 0.000 1.020 62 I CA -0.199 61.112 61.300 0.020 0.000 1.088 62 I CB 2.067 40.103 38.000 0.060 0.000 1.267 62 I HN 0.731 nan 8.210 nan 0.000 0.430 63 G N 5.798 114.600 108.800 0.004 0.000 2.400 63 G HA2 0.628 4.588 3.960 0.000 0.000 0.333 63 G HA3 0.628 4.588 3.960 0.000 0.000 0.333 63 G C -1.765 173.127 174.900 -0.013 0.000 1.143 63 G CA -0.344 44.757 45.100 0.002 0.000 0.914 63 G HN 0.423 nan 8.290 nan 0.000 0.480 64 L N 2.331 123.537 121.223 -0.028 0.000 2.446 64 L HA 0.614 4.954 4.340 0.000 0.000 0.268 64 L C -1.307 175.486 176.870 -0.129 0.000 0.975 64 L CA -0.963 53.839 54.840 -0.064 0.000 0.848 64 L CB 1.584 43.611 42.059 -0.054 0.000 1.225 64 L HN 0.416 nan 8.230 nan 0.000 0.410 65 L N 5.036 126.175 121.223 -0.140 0.000 2.295 65 L HA 0.967 5.307 4.340 0.000 0.000 0.285 65 L C -0.468 176.257 176.870 -0.242 0.000 1.035 65 L CA 0.165 54.873 54.840 -0.220 0.000 0.806 65 L CB 1.418 43.378 42.059 -0.166 0.000 1.214 65 L HN 0.830 nan 8.230 nan 0.000 0.426 66 A N 3.020 125.638 122.820 -0.337 0.000 2.572 66 A HA 0.527 4.847 4.320 0.000 0.000 0.295 66 A C 0.536 177.838 177.584 -0.470 0.000 1.072 66 A CA -0.082 51.726 52.037 -0.382 0.000 0.691 66 A CB 1.324 20.102 19.000 -0.369 0.000 1.291 66 A HN 0.696 nan 8.150 nan 0.000 0.404 67 T N 0.378 114.670 114.554 -0.437 0.000 2.674 67 T HA 0.039 4.389 4.350 0.000 0.000 0.265 67 T C 0.866 174.901 174.700 -1.109 0.000 1.039 67 T CA 2.332 64.101 62.100 -0.551 0.000 1.150 67 T CB -0.112 68.594 68.868 -0.270 0.000 0.864 67 T HN 1.165 nan 8.240 nan 0.000 0.427 68 S N -0.539 114.760 115.700 -0.669 0.000 2.668 68 S HA 0.395 4.865 4.470 0.000 0.000 0.277 68 S C 0.951 175.438 174.600 -0.189 0.000 1.170 68 S CA -0.094 57.752 58.200 -0.590 0.000 0.994 68 S CB 1.654 64.707 63.200 -0.245 0.000 1.051 68 S HN 0.224 nan 8.310 nan 0.000 0.484 69 S N 3.366 118.960 115.700 -0.177 0.000 2.428 69 S HA 0.025 4.495 4.470 0.000 0.000 0.230 69 S C 0.938 175.546 174.600 0.013 0.000 1.014 69 S CA 1.125 59.288 58.200 -0.062 0.000 0.957 69 S CB -0.265 62.905 63.200 -0.051 0.000 0.784 69 S HN 0.677 nan 8.310 nan 0.000 0.499 70 E N 1.185 121.411 120.200 0.043 0.000 2.419 70 E HA 0.527 4.877 4.350 0.000 0.000 0.190 70 E C 0.019 176.652 176.600 0.055 0.000 1.040 70 E CA 0.023 56.463 56.400 0.067 0.000 0.900 70 E CB 0.606 30.371 29.700 0.109 0.000 1.054 70 E HN 0.630 nan 8.360 nan 0.000 0.462 71 A N 0.126 122.966 122.820 0.032 0.000 2.331 71 A HA 0.627 4.947 4.320 0.000 0.000 0.283 71 A C 1.521 179.024 177.584 -0.135 0.000 1.142 71 A CA 0.268 52.282 52.037 -0.038 0.000 0.812 71 A CB 0.771 19.725 19.000 -0.077 0.000 1.074 71 A HN 0.263 nan 8.150 nan 0.000 0.497 72 A N 1.832 124.512 122.820 -0.233 0.000 1.882 72 A HA -0.257 4.063 4.320 0.000 0.000 0.220 72 A C 1.965 179.353 177.584 -0.326 0.000 1.253 72 A CA 2.480 54.303 52.037 -0.355 0.000 0.664 72 A CB -1.401 17.110 19.000 -0.815 0.000 0.838 72 A HN 1.212 nan 8.150 nan 0.000 0.460 73 Y N -0.703 119.253 120.300 -0.573 0.000 2.097 73 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 73 Y C 2.181 177.908 175.900 -0.289 0.000 1.152 73 Y CA 2.326 60.105 58.100 -0.534 0.000 1.136 73 Y CB -0.499 37.434 38.460 -0.879 0.000 0.975 73 Y HN 0.309 nan 8.280 nan 0.000 0.498 74 F N -0.353 119.530 119.950 -0.113 0.000 2.146 74 F HA -0.116 4.411 4.527 0.000 0.000 0.298 74 F C 2.621 178.339 175.800 -0.138 0.000 1.096 74 F CA 0.663 58.580 58.000 -0.138 0.000 1.275 74 F CB -1.766 37.155 39.000 -0.132 0.000 1.008 74 F HN 0.134 nan 8.300 nan 0.000 0.480 75 A N 0.408 123.257 122.820 0.049 0.000 1.893 75 A HA -0.351 3.969 4.320 0.000 0.000 0.222 75 A C 2.162 179.736 177.584 -0.018 0.000 1.309 75 A CA 2.557 54.595 52.037 0.002 0.000 0.681 75 A CB -1.282 17.703 19.000 -0.025 0.000 0.842 75 A HN 0.474 nan 8.150 nan 0.000 0.468 76 E N -0.811 119.356 120.200 -0.056 0.000 2.265 76 E HA -0.115 4.235 4.350 0.000 0.000 0.196 76 E C 1.861 178.433 176.600 -0.048 0.000 0.996 76 E CA 1.075 57.439 56.400 -0.060 0.000 0.832 76 E CB -0.236 29.406 29.700 -0.098 0.000 0.756 76 E HN 0.789 nan 8.360 nan 0.000 0.491 77 I N 0.004 120.555 120.570 -0.031 0.000 2.400 77 I HA -0.172 3.998 4.170 0.000 0.000 0.248 77 I C 2.022 178.138 176.117 -0.003 0.000 1.109 77 I CA 0.630 61.934 61.300 0.008 0.000 1.425 77 I CB -0.165 37.894 38.000 0.098 0.000 1.094 77 I HN 0.062 nan 8.210 nan 0.000 0.425 78 I N 1.345 121.910 120.570 -0.007 0.000 2.286 78 I HA -0.250 3.920 4.170 0.000 0.000 0.248 78 I C 2.445 178.530 176.117 -0.054 0.000 1.115 78 I CA 1.589 62.870 61.300 -0.033 0.000 1.392 78 I CB -0.413 37.569 38.000 -0.029 0.000 1.065 78 I HN 0.191 nan 8.210 nan 0.000 0.418 79 E N 0.641 120.815 120.200 -0.043 0.000 2.150 79 E HA -0.168 4.182 4.350 0.000 0.000 0.193 79 E C 2.336 178.879 176.600 -0.095 0.000 0.985 79 E CA 1.123 57.491 56.400 -0.055 0.000 0.814 79 E CB -0.287 29.397 29.700 -0.026 0.000 0.752 79 E HN 0.547 nan 8.360 nan 0.000 0.466 80 A N 1.239 124.008 122.820 -0.086 0.000 1.898 80 A HA -0.112 4.208 4.320 0.000 0.000 0.216 80 A C 2.518 179.985 177.584 -0.196 0.000 1.181 80 A CA 0.925 52.893 52.037 -0.115 0.000 0.620 80 A CB -0.633 18.322 19.000 -0.075 0.000 0.819 80 A HN 0.098 nan 8.150 nan 0.000 0.442 81 V N 0.240 120.059 119.914 -0.159 0.000 2.220 81 V HA -0.326 3.794 4.120 0.000 0.000 0.246 81 V C 2.435 178.304 176.094 -0.376 0.000 1.049 81 V CA 2.420 64.604 62.300 -0.193 0.000 1.003 81 V CB -0.974 30.822 31.823 -0.045 0.000 0.634 81 V HN 0.641 nan 8.190 nan 0.000 0.444 82 E N -0.078 119.919 120.200 -0.339 0.000 2.086 82 E HA -0.354 3.996 4.350 0.000 0.000 0.205 82 E C 2.325 178.470 176.600 -0.759 0.000 1.027 82 E CA 2.011 58.051 56.400 -0.600 0.000 0.830 82 E CB -0.302 29.196 29.700 -0.336 0.000 0.751 82 E HN 0.548 nan 8.360 nan 0.000 0.456 83 K N 0.651 120.807 120.400 -0.407 0.000 2.147 83 K HA -0.169 4.151 4.320 0.000 0.000 0.205 83 K C 1.714 178.089 176.600 -0.375 0.000 1.049 83 K CA 1.187 57.301 56.287 -0.288 0.000 0.936 83 K CB 0.004 32.414 32.500 -0.150 0.000 0.722 83 K HN 0.059 nan 8.250 nan 0.000 0.446 84 N N 0.516 118.875 118.700 -0.568 0.000 2.300 84 N HA -0.092 4.648 4.740 0.000 0.000 0.179 84 N C 1.881 176.898 175.510 -0.821 0.000 1.016 84 N CA 0.869 53.444 53.050 -0.790 0.000 0.876 84 N CB -0.224 37.476 38.487 -1.311 0.000 0.979 84 N HN 0.255 nan 8.380 nan 0.000 0.432 85 C N 0.924 119.774 119.300 -0.750 0.000 2.440 85 C HA -0.124 4.336 4.460 0.000 0.000 0.282 85 C C 2.455 177.349 174.990 -0.159 0.000 1.223 85 C CA 0.520 59.331 59.018 -0.344 0.000 1.744 85 C CB -1.488 26.025 27.740 -0.378 0.000 2.061 85 C HN 0.334 nan 8.230 nan 0.000 0.456 86 F N 0.953 120.862 119.950 -0.068 0.000 2.184 86 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 86 F C 2.455 178.205 175.800 -0.082 0.000 1.076 86 F CA 1.611 59.585 58.000 -0.044 0.000 1.295 86 F CB -1.650 37.330 39.000 -0.033 0.000 1.026 86 F HN 0.365 nan 8.300 nan 0.000 0.494 87 Q N 0.241 120.037 119.800 -0.007 0.000 2.124 87 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 87 Q C 2.029 177.976 176.000 -0.088 0.000 0.977 87 Q CA 1.585 57.353 55.803 -0.057 0.000 0.850 87 Q CB -0.035 28.624 28.738 -0.131 0.000 0.901 87 Q HN 0.313 nan 8.270 nan 0.000 0.429 88 K N -2.196 118.086 120.400 -0.197 0.000 2.314 88 K HA 0.134 4.454 4.320 0.000 0.000 0.198 88 K C 0.914 177.427 176.600 -0.145 0.000 1.045 88 K CA 0.853 56.955 56.287 -0.308 0.000 0.988 88 K CB 0.821 32.846 32.500 -0.791 0.000 0.783 88 K HN 0.349 nan 8.250 nan 0.000 0.484 89 G N 0.831 109.636 108.800 0.009 0.000 2.184 89 G HA2 -0.192 3.768 3.960 0.000 0.000 0.206 89 G HA3 -0.192 3.768 3.960 0.000 0.000 0.206 89 G C -0.165 174.970 174.900 0.391 0.000 0.995 89 G CA -0.465 44.749 45.100 0.190 0.000 0.651 89 G HN 0.053 nan 8.290 nan 0.000 0.511 90 Y N 0.942 121.355 120.300 0.188 0.000 2.357 90 Y HA 0.656 5.206 4.550 0.000 0.000 0.340 90 Y C 1.144 177.189 175.900 0.243 0.000 1.260 90 Y CA -0.406 57.803 58.100 0.183 0.000 1.425 90 Y CB 0.525 39.099 38.460 0.190 0.000 1.326 90 Y HN 0.019 nan 8.280 nan 0.000 0.580 91 T N 3.310 118.069 114.554 0.341 0.000 2.902 91 T HA 0.552 4.902 4.350 0.000 0.000 0.283 91 T C -0.855 173.998 174.700 0.254 0.000 1.009 91 T CA -0.704 61.570 62.100 0.289 0.000 1.051 91 T CB 0.307 69.275 68.868 0.167 0.000 0.999 91 T HN 0.420 nan 8.240 nan 0.000 0.474 92 L N 5.294 126.680 121.223 0.271 0.000 2.333 92 L HA 0.556 4.896 4.340 0.000 0.000 0.280 92 L C -0.712 176.239 176.870 0.134 0.000 1.004 92 L CA -0.853 54.093 54.840 0.176 0.000 0.820 92 L CB 1.502 43.642 42.059 0.135 0.000 1.247 92 L HN 0.643 nan 8.230 nan 0.000 0.416 93 I N 6.077 126.702 120.570 0.092 0.000 2.347 93 I HA 0.233 4.403 4.170 0.000 0.000 0.283 93 I C -0.137 176.018 176.117 0.063 0.000 1.058 93 I CA -0.404 60.946 61.300 0.082 0.000 1.202 93 I CB 1.444 39.485 38.000 0.069 0.000 1.386 93 I HN 0.435 nan 8.210 nan 0.000 0.475 94 L N 5.355 126.619 121.223 0.068 0.000 2.290 94 L HA 0.604 4.944 4.340 0.000 0.000 0.284 94 L C 0.462 177.342 176.870 0.018 0.000 1.078 94 L CA 0.030 54.884 54.840 0.023 0.000 0.815 94 L CB 1.270 43.349 42.059 0.034 0.000 1.162 94 L HN 0.647 nan 8.230 nan 0.000 0.435 95 G N 3.409 112.099 108.800 -0.184 0.000 2.719 95 G HA2 0.356 4.316 3.960 0.000 0.000 0.298 95 G HA3 0.356 4.316 3.960 0.000 0.000 0.298 95 G C -1.439 173.011 174.900 -0.749 0.000 1.433 95 G CA -0.551 44.190 45.100 -0.598 0.000 1.034 95 G HN 0.639 nan 8.290 nan 0.000 0.517 96 N N 1.279 119.596 118.700 -0.638 0.000 2.479 96 N HA 0.427 5.167 4.740 0.000 0.000 0.261 96 N C 0.774 176.062 175.510 -0.370 0.000 0.979 96 N CA -0.421 52.272 53.050 -0.595 0.000 0.930 96 N CB 2.156 40.205 38.487 -0.730 0.000 1.172 96 N HN 0.521 nan 8.380 nan 0.000 0.499 97 A N 2.330 124.924 122.820 -0.377 0.000 2.044 97 A HA 0.032 4.352 4.320 0.000 0.000 0.213 97 A C 0.773 178.475 177.584 0.197 0.000 1.169 97 A CA 0.130 52.156 52.037 -0.019 0.000 0.724 97 A CB -0.209 18.752 19.000 -0.064 0.000 0.840 97 A HN 0.951 nan 8.150 nan 0.000 0.463 98 W N -1.169 120.113 121.300 -0.030 0.000 2.612 98 W HA -0.246 4.414 4.660 -0.000 0.000 0.266 98 W C 0.313 176.827 176.519 -0.008 0.000 1.034 98 W CA 1.239 58.578 57.345 -0.010 0.000 0.531 98 W CB -1.651 27.815 29.460 0.010 0.000 2.052 98 W HN 0.637 nan 8.180 nan 0.000 1.427 99 N N -1.251 117.532 118.700 0.138 0.000 3.120 99 N HA -0.165 4.575 4.740 0.000 0.000 0.222 99 N C -0.494 175.071 175.510 0.092 0.000 0.986 99 N CA 0.948 54.051 53.050 0.088 0.000 0.993 99 N CB -1.659 36.876 38.487 0.079 0.000 1.068 99 N HN 0.470 nan 8.380 nan 0.000 0.535 100 N N 1.898 120.668 118.700 0.116 0.000 2.485 100 N HA 0.130 4.870 4.740 0.000 0.000 0.243 100 N C 1.282 176.849 175.510 0.096 0.000 0.987 100 N CA -0.506 52.606 53.050 0.103 0.000 0.940 100 N CB 0.652 39.209 38.487 0.117 0.000 1.122 100 N HN -0.015 nan 8.380 nan 0.000 0.509 101 L N 3.756 125.027 121.223 0.079 0.000 2.034 101 L HA -0.233 4.108 4.340 0.000 0.000 0.217 101 L C 1.552 178.475 176.870 0.088 0.000 1.077 101 L CA 2.142 57.029 54.840 0.079 0.000 0.769 101 L CB -0.714 41.387 42.059 0.071 0.000 0.890 101 L HN 0.650 nan 8.230 nan 0.000 0.435 102 E N -0.542 119.707 120.200 0.082 0.000 2.031 102 E HA -0.225 4.125 4.350 0.000 0.000 0.193 102 E C 2.226 178.881 176.600 0.092 0.000 0.994 102 E CA 1.398 57.844 56.400 0.078 0.000 0.800 102 E CB -0.213 29.524 29.700 0.063 0.000 0.752 102 E HN 0.328 nan 8.360 nan 0.000 0.447 103 K N 0.505 120.975 120.400 0.116 0.000 2.097 103 K HA -0.208 4.112 4.320 0.000 0.000 0.206 103 K C 2.030 178.780 176.600 0.250 0.000 1.049 103 K CA 1.498 57.883 56.287 0.164 0.000 0.933 103 K CB 0.045 32.676 32.500 0.218 0.000 0.717 103 K HN 0.164 nan 8.250 nan 0.000 0.442 104 Q N -0.079 119.842 119.800 0.202 0.000 2.172 104 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 104 Q C 2.062 178.151 176.000 0.149 0.000 0.964 104 Q CA 0.867 56.779 55.803 0.181 0.000 0.855 104 Q CB -0.177 28.617 28.738 0.094 0.000 0.918 104 Q HN 0.195 nan 8.270 nan 0.000 0.444 105 R N 1.025 121.598 120.500 0.122 0.000 2.237 105 R HA -0.025 4.315 4.340 0.000 0.000 0.219 105 R C 1.571 177.919 176.300 0.081 0.000 1.080 105 R CA 1.255 57.418 56.100 0.106 0.000 0.995 105 R CB -0.057 30.306 30.300 0.104 0.000 0.875 105 R HN 0.255 nan 8.270 nan 0.000 0.462 106 A N -0.179 122.687 122.820 0.076 0.000 1.911 106 A HA -0.011 4.309 4.320 0.000 0.000 0.212 106 A C 1.655 179.229 177.584 -0.018 0.000 1.189 106 A CA 0.319 52.359 52.037 0.006 0.000 0.639 106 A CB -0.504 18.466 19.000 -0.049 0.000 0.839 106 A HN 0.359 nan 8.150 nan 0.000 0.449 107 Y N -0.532 119.757 120.300 -0.018 0.000 2.352 107 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 107 Y C 2.122 177.965 175.900 -0.095 0.000 1.136 107 Y CA 0.895 58.972 58.100 -0.038 0.000 1.227 107 Y CB -0.087 38.356 38.460 -0.029 0.000 0.991 107 Y HN 0.213 nan 8.280 nan 0.000 0.545 108 L N -0.360 120.873 121.223 0.016 0.000 2.005 108 L HA -0.218 4.122 4.340 0.000 0.000 0.207 108 L C 2.643 179.298 176.870 -0.358 0.000 1.072 108 L CA 2.178 56.881 54.840 -0.229 0.000 0.744 108 L CB -1.485 40.394 42.059 -0.299 0.000 0.895 108 L HN 0.278 nan 8.230 nan 0.000 0.433 109 S N -0.377 115.212 115.700 -0.184 0.000 2.370 109 S HA -0.312 4.158 4.470 0.000 0.000 0.226 109 S C 1.954 176.532 174.600 -0.037 0.000 1.033 109 S CA 1.737 59.903 58.200 -0.056 0.000 1.011 109 S CB -0.876 62.362 63.200 0.063 0.000 0.852 109 S HN 0.512 nan 8.310 nan 0.000 0.457 110 M N 1.007 120.582 119.600 -0.042 0.000 2.254 110 M HA 0.238 4.718 4.480 0.000 0.000 0.265 110 M C 2.138 178.428 176.300 -0.016 0.000 1.066 110 M CA 1.596 56.881 55.300 -0.024 0.000 1.123 110 M CB -0.780 31.794 32.600 -0.044 0.000 1.388 110 M HN 0.187 nan 8.290 nan 0.000 0.425 111 M N 0.121 119.698 119.600 -0.037 0.000 2.319 111 M HA 0.037 4.517 4.480 0.000 0.000 0.265 111 M C 2.280 178.561 176.300 -0.031 0.000 1.068 111 M CA 1.346 56.629 55.300 -0.029 0.000 1.118 111 M CB -0.425 32.149 32.600 -0.042 0.000 1.395 111 M HN 0.608 nan 8.290 nan 0.000 0.435 112 A N -0.135 122.653 122.820 -0.053 0.000 1.897 112 A HA -0.165 4.155 4.320 0.000 0.000 0.215 112 A C 1.944 179.575 177.584 0.078 0.000 1.181 112 A CA 1.233 53.301 52.037 0.052 0.000 0.620 112 A CB -0.589 18.502 19.000 0.152 0.000 0.821 112 A HN 0.482 nan 8.150 nan 0.000 0.443 113 Q N -0.234 119.596 119.800 0.051 0.000 2.170 113 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 113 Q C 1.191 177.210 176.000 0.032 0.000 0.976 113 Q CA 1.387 57.217 55.803 0.045 0.000 0.858 113 Q CB -0.088 28.669 28.738 0.031 0.000 0.907 113 Q HN 0.589 nan 8.270 nan 0.000 0.433 114 K N 0.028 120.442 120.400 0.023 0.000 2.417 114 K HA 0.111 4.431 4.320 0.000 0.000 0.196 114 K C -0.104 176.508 176.600 0.021 0.000 1.023 114 K CA -0.158 56.141 56.287 0.020 0.000 1.122 114 K CB 0.602 33.113 32.500 0.019 0.000 0.850 114 K HN -0.011 nan 8.250 nan 0.000 0.521 115 R N 0.791 121.310 120.500 0.031 0.000 3.333 115 R HA -0.118 4.223 4.340 0.000 0.000 0.256 115 R C -0.107 176.199 176.300 0.010 0.000 1.010 115 R CA 0.538 56.657 56.100 0.032 0.000 0.680 115 R CB -2.864 27.453 30.300 0.029 0.000 1.102 115 R HN 0.241 nan 8.270 nan 0.000 0.440 116 V N -1.889 118.026 119.914 0.001 0.000 2.763 116 V HA 0.024 4.144 4.120 0.000 0.000 0.306 116 V C 1.781 177.856 176.094 -0.032 0.000 1.059 116 V CA 0.075 62.363 62.300 -0.019 0.000 1.138 116 V CB 0.907 32.716 31.823 -0.023 0.000 0.940 116 V HN 0.180 nan 8.190 nan 0.000 0.489 117 D N 2.921 123.284 120.400 -0.062 0.000 2.264 117 D HA 0.143 4.783 4.640 0.000 0.000 0.208 117 D C 0.805 177.057 176.300 -0.080 0.000 0.966 117 D CA 1.791 55.744 54.000 -0.079 0.000 0.864 117 D CB 0.522 41.239 40.800 -0.138 0.000 0.933 117 D HN 0.923 nan 8.370 nan 0.000 0.499 118 G N -0.047 108.704 108.800 -0.081 0.000 2.673 118 G HA2 0.519 4.479 3.960 0.000 0.000 0.292 118 G HA3 0.519 4.479 3.960 0.000 0.000 0.292 118 G C -1.998 172.862 174.900 -0.066 0.000 1.450 118 G CA -0.641 44.410 45.100 -0.082 0.000 0.837 118 G HN 0.065 nan 8.290 nan 0.000 0.505 119 L N 0.520 121.706 121.223 -0.061 0.000 2.385 119 L HA 0.699 5.040 4.340 0.000 0.000 0.273 119 L C -0.980 175.869 176.870 -0.035 0.000 0.990 119 L CA -0.928 53.884 54.840 -0.046 0.000 0.821 119 L CB 2.043 44.075 42.059 -0.045 0.000 1.279 119 L HN 0.462 nan 8.230 nan 0.000 0.412 120 L N 4.873 126.080 121.223 -0.027 0.000 2.313 120 L HA 0.625 4.965 4.340 0.000 0.000 0.283 120 L C -1.069 175.790 176.870 -0.018 0.000 1.013 120 L CA -0.607 54.223 54.840 -0.017 0.000 0.816 120 L CB 1.911 43.968 42.059 -0.003 0.000 1.236 120 L HN 0.304 nan 8.230 nan 0.000 0.419 121 V N 5.412 125.331 119.914 0.009 0.000 2.487 121 V HA 0.536 4.656 4.120 0.000 0.000 0.298 121 V C -0.293 175.855 176.094 0.090 0.000 1.028 121 V CA -0.490 61.836 62.300 0.042 0.000 0.860 121 V CB 1.801 33.696 31.823 0.120 0.000 0.991 121 V HN 0.729 nan 8.190 nan 0.000 0.427 122 M N 4.189 123.795 119.600 0.011 0.000 2.149 122 M HA 0.460 4.940 4.480 0.000 0.000 0.273 122 M C -0.777 175.406 176.300 -0.195 0.000 0.972 122 M CA -0.214 55.081 55.300 -0.008 0.000 0.984 122 M CB 1.629 34.049 32.600 -0.300 0.000 1.699 122 M HN 0.442 nan 8.290 nan 0.000 0.462 123 C N 0.934 120.156 119.300 -0.129 0.000 3.512 123 C HA 0.246 4.706 4.460 0.000 0.000 0.276 123 C C 1.749 176.580 174.990 -0.266 0.000 1.592 123 C CA 0.560 59.347 59.018 -0.385 0.000 1.803 123 C CB -0.510 26.801 27.740 -0.715 0.000 2.996 123 C HN 1.208 nan 8.230 nan 0.000 0.590 124 S N 0.938 116.638 115.700 0.000 0.000 2.194 124 S HA -0.287 4.183 4.470 0.000 0.000 0.225 124 S C -0.309 174.275 174.600 -0.027 0.000 1.176 124 S CA 2.256 60.468 58.200 0.021 0.000 1.694 124 S CB -1.393 61.803 63.200 -0.006 0.000 2.249 124 S HN 0.794 nan 8.310 nan 0.000 0.601 125 E N -0.586 119.501 120.200 -0.187 0.000 2.354 125 E HA 0.638 4.988 4.350 0.000 0.000 0.283 125 E C -1.836 174.564 176.600 -0.334 0.000 0.938 125 E CA -0.687 55.637 56.400 -0.126 0.000 0.777 125 E CB 1.076 30.741 29.700 -0.059 0.000 1.222 125 E HN 0.352 nan 8.360 nan 0.000 0.423 126 Y N 1.324 121.642 120.300 0.030 0.000 2.749 126 Y HA 0.316 4.866 4.550 -0.000 0.000 0.343 126 Y C -2.317 173.595 175.900 0.020 0.000 1.015 126 Y CA -2.127 55.984 58.100 0.019 0.000 1.270 126 Y CB 1.128 39.581 38.460 -0.012 0.000 1.097 126 Y HN 0.362 nan 8.280 nan 0.000 0.571 127 P HA 0.109 nan 4.420 nan 0.000 0.274 127 P C 0.817 178.184 177.300 0.112 0.000 1.231 127 P CA -0.195 62.962 63.100 0.095 0.000 0.790 127 P CB 1.334 33.074 31.700 0.066 0.000 0.951 128 E N 1.953 122.208 120.200 0.091 0.000 2.164 128 E HA -0.203 4.147 4.350 0.000 0.000 0.206 128 E C -0.770 175.892 176.600 0.104 0.000 1.032 128 E CA 2.229 58.684 56.400 0.091 0.000 0.832 128 E CB -2.058 27.684 29.700 0.069 0.000 0.742 128 E HN 0.488 nan 8.360 nan 0.000 0.460 129 P HA -0.074 nan 4.420 nan 0.000 0.221 129 P C 1.782 179.153 177.300 0.118 0.000 1.150 129 P CA 0.707 63.863 63.100 0.093 0.000 0.800 129 P CB -0.034 31.712 31.700 0.075 0.000 0.787 130 L N -1.183 120.121 121.223 0.134 0.000 2.044 130 L HA -0.108 4.232 4.340 0.000 0.000 0.205 130 L C 1.994 178.995 176.870 0.217 0.000 1.075 130 L CA 1.252 56.191 54.840 0.165 0.000 0.747 130 L CB -0.696 41.469 42.059 0.176 0.000 0.903 130 L HN -0.060 nan 8.230 nan 0.000 0.435 131 L N 0.222 121.582 121.223 0.228 0.000 2.042 131 L HA -0.175 4.165 4.340 0.000 0.000 0.210 131 L C 2.816 179.860 176.870 0.289 0.000 1.076 131 L CA 2.060 57.072 54.840 0.288 0.000 0.749 131 L CB -1.475 40.706 42.059 0.202 0.000 0.893 131 L HN 0.267 nan 8.230 nan 0.000 0.432 132 A N -0.046 122.886 122.820 0.187 0.000 1.858 132 A HA -0.260 4.060 4.320 0.000 0.000 0.216 132 A C 2.284 179.937 177.584 0.116 0.000 1.190 132 A CA 2.265 54.379 52.037 0.127 0.000 0.617 132 A CB -0.585 18.471 19.000 0.093 0.000 0.827 132 A HN 0.551 nan 8.150 nan 0.000 0.443 133 M N -0.907 118.779 119.600 0.143 0.000 2.149 133 M HA -0.084 4.396 4.480 0.000 0.000 0.261 133 M C 1.958 178.394 176.300 0.227 0.000 1.064 133 M CA 1.878 57.282 55.300 0.172 0.000 1.102 133 M CB -0.830 31.888 32.600 0.196 0.000 1.369 133 M HN 0.254 nan 8.290 nan 0.000 0.408 134 L N 0.597 121.959 121.223 0.232 0.000 2.083 134 L HA -0.151 4.189 4.340 0.000 0.000 0.209 134 L C 2.539 179.459 176.870 0.083 0.000 1.083 134 L CA 1.483 56.465 54.840 0.237 0.000 0.752 134 L CB -0.690 41.566 42.059 0.328 0.000 0.899 134 L HN 0.429 nan 8.230 nan 0.000 0.433 135 E N -0.125 120.062 120.200 -0.020 0.000 2.204 135 E HA -0.224 4.126 4.350 0.000 0.000 0.195 135 E C 2.005 178.515 176.600 -0.150 0.000 0.990 135 E CA 0.924 57.195 56.400 -0.216 0.000 0.821 135 E CB 0.108 29.671 29.700 -0.228 0.000 0.750 135 E HN 0.524 nan 8.360 nan 0.000 0.477 136 E N -0.403 119.730 120.200 -0.111 0.000 2.150 136 E HA -0.163 4.187 4.350 0.000 0.000 0.193 136 E C 0.812 177.201 176.600 -0.352 0.000 0.985 136 E CA 0.750 57.002 56.400 -0.248 0.000 0.814 136 E CB -0.016 29.476 29.700 -0.347 0.000 0.752 136 E HN 0.414 nan 8.360 nan 0.000 0.466 137 Y N 0.810 121.089 120.300 -0.035 0.000 2.496 137 Y HA 0.122 4.672 4.550 -0.000 0.000 0.313 137 Y C 1.378 177.081 175.900 -0.329 0.000 1.184 137 Y CA -0.050 57.949 58.100 -0.168 0.000 1.275 137 Y CB -0.025 38.350 38.460 -0.141 0.000 1.103 137 Y HN -0.079 nan 8.280 nan 0.000 0.513 138 R N -0.410 120.015 120.500 -0.125 0.000 2.357 138 R HA -0.125 4.215 4.340 0.000 0.000 0.202 138 R C 0.839 177.071 176.300 -0.113 0.000 1.047 138 R CA 1.084 57.098 56.100 -0.144 0.000 1.034 138 R CB -0.690 29.499 30.300 -0.185 0.000 0.875 138 R HN 0.721 nan 8.270 nan 0.000 0.473 139 H N -0.095 118.966 119.070 -0.014 0.000 2.529 139 H HA 0.080 4.637 4.556 0.000 0.000 0.277 139 H C 0.702 176.036 175.328 0.010 0.000 0.999 139 H CA -0.140 55.901 56.048 -0.011 0.000 1.256 139 H CB -0.141 29.615 29.762 -0.010 0.000 1.402 139 H HN 0.147 nan 8.280 nan 0.000 0.566 140 I N 1.106 121.434 120.570 -0.404 0.000 2.315 140 I HA 0.369 4.539 4.170 0.000 0.000 0.291 140 I C -2.835 173.214 176.117 -0.115 0.000 1.006 140 I CA -3.628 57.550 61.300 -0.204 0.000 1.265 140 I CB 1.146 39.021 38.000 -0.208 0.000 1.387 140 I HN -0.176 nan 8.210 nan 0.000 0.475 141 P HA 0.164 nan 4.420 nan 0.000 0.261 141 P C -0.830 176.437 177.300 -0.056 0.000 1.183 141 P CA 0.263 63.329 63.100 -0.057 0.000 0.761 141 P CB 0.222 31.889 31.700 -0.055 0.000 0.785 142 M N 1.007 120.584 119.600 -0.038 0.000 2.575 142 M HA 0.698 5.178 4.480 0.000 0.000 0.284 142 M C -1.699 174.594 176.300 -0.011 0.000 1.253 142 M CA -1.222 54.065 55.300 -0.021 0.000 0.861 142 M CB 2.256 34.859 32.600 0.006 0.000 1.733 142 M HN -0.147 nan 8.290 nan 0.000 0.462 143 V N 2.112 122.018 119.914 -0.015 0.000 2.447 143 V HA 0.472 4.592 4.120 0.000 0.000 0.292 143 V C -0.991 175.093 176.094 -0.017 0.000 1.021 143 V CA -0.714 61.571 62.300 -0.025 0.000 0.850 143 V CB 1.663 33.464 31.823 -0.037 0.000 1.005 143 V HN 0.691 nan 8.190 nan 0.000 0.426 144 V N 7.149 127.037 119.914 -0.043 0.000 2.284 144 V HA 0.536 4.656 4.120 0.000 0.000 0.274 144 V C 0.035 176.028 176.094 -0.168 0.000 1.023 144 V CA -0.309 61.942 62.300 -0.081 0.000 0.808 144 V CB 1.081 32.845 31.823 -0.099 0.000 1.035 144 V HN 0.888 nan 8.190 nan 0.000 0.445 145 M N 5.629 125.203 119.600 -0.043 0.000 2.217 145 M HA 0.344 4.824 4.480 0.000 0.000 0.352 145 M C -0.399 175.925 176.300 0.039 0.000 1.376 145 M CA 0.508 55.753 55.300 -0.092 0.000 1.107 145 M CB 0.477 33.036 32.600 -0.068 0.000 1.723 145 M HN 0.593 nan 8.290 nan 0.000 0.461 146 D N 4.175 124.495 120.400 -0.134 0.000 2.481 146 D HA 0.278 4.918 4.640 0.000 0.000 0.246 146 D C -1.178 175.143 176.300 0.036 0.000 1.109 146 D CA -0.178 53.863 54.000 0.069 0.000 0.845 146 D CB 1.169 41.879 40.800 -0.149 0.000 1.160 146 D HN 0.499 nan 8.370 nan 0.000 0.534 147 W N 2.557 123.924 121.300 0.111 0.000 2.166 147 W HA 0.504 5.163 4.660 -0.000 0.000 0.364 147 W C 0.902 177.441 176.519 0.033 0.000 1.344 147 W CA -0.064 57.314 57.345 0.056 0.000 1.471 147 W CB 1.099 30.575 29.460 0.027 0.000 1.220 147 W HN 0.629 nan 8.180 nan 0.000 0.666 148 G N 1.323 110.244 108.800 0.201 0.000 2.663 148 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 148 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 148 G C -0.466 174.461 174.900 0.045 0.000 1.246 148 G CA -1.020 44.150 45.100 0.116 0.000 0.795 148 G HN 0.466 nan 8.290 nan 0.000 0.627 149 E N 0.387 120.603 120.200 0.027 0.000 2.585 149 E HA 0.399 4.749 4.350 0.000 0.000 0.252 149 E C 0.791 177.380 176.600 -0.019 0.000 0.981 149 E CA 0.362 56.761 56.400 -0.001 0.000 0.943 149 E CB 0.229 29.929 29.700 0.001 0.000 0.923 149 E HN 1.878 nan 8.360 nan 0.000 0.486 150 A N 4.531 127.330 122.820 -0.036 0.000 2.548 150 A HA 0.122 4.442 4.320 0.000 0.000 0.247 150 A C 0.199 177.753 177.584 -0.049 0.000 1.067 150 A CA 0.093 52.097 52.037 -0.055 0.000 0.757 150 A CB 0.079 19.044 19.000 -0.058 0.000 0.996 150 A HN 0.605 nan 8.150 nan 0.000 0.504 151 K N 1.079 121.440 120.400 -0.066 0.000 2.306 151 K HA 0.649 4.969 4.320 0.000 0.000 0.236 151 K C -0.141 176.422 176.600 -0.062 0.000 1.013 151 K CA -0.455 55.798 56.287 -0.057 0.000 0.857 151 K CB 2.067 34.529 32.500 -0.064 0.000 1.214 151 K HN 0.666 nan 8.250 nan 0.000 0.449 152 A N 2.446 125.242 122.820 -0.040 0.000 3.094 152 A HA 0.226 4.546 4.320 0.000 0.000 0.288 152 A C -1.030 176.544 177.584 -0.018 0.000 1.519 152 A CA -0.186 51.835 52.037 -0.027 0.000 1.227 152 A CB -0.972 18.022 19.000 -0.010 0.000 1.175 152 A HN 0.711 nan 8.150 nan 0.000 0.568 153 D N -1.075 119.294 120.400 -0.052 0.000 2.837 153 D HA 0.408 5.048 4.640 0.000 0.000 0.294 153 D C 0.190 176.466 176.300 -0.039 0.000 1.158 153 D CA -0.586 53.394 54.000 -0.034 0.000 1.073 153 D CB -0.109 40.572 40.800 -0.198 0.000 1.419 153 D HN 0.162 nan 8.370 nan 0.000 0.584 154 F N -1.218 118.692 119.950 -0.065 0.000 2.797 154 F HA 0.264 4.792 4.527 0.000 0.000 0.302 154 F C 0.850 176.586 175.800 -0.107 0.000 1.130 154 F CA -0.307 57.650 58.000 -0.072 0.000 1.387 154 F CB -1.295 37.669 39.000 -0.059 0.000 1.107 154 F HN 0.225 nan 8.300 nan 0.000 0.577 155 T N -0.497 113.653 114.554 -0.673 0.000 2.926 155 T HA 0.079 4.429 4.350 0.000 0.000 0.307 155 T C -0.117 174.413 174.700 -0.284 0.000 1.059 155 T CA -0.656 61.124 62.100 -0.533 0.000 1.122 155 T CB 0.841 69.335 68.868 -0.623 0.000 0.972 155 T HN 0.190 nan 8.240 nan 0.000 0.545 156 D N 1.523 121.782 120.400 -0.236 0.000 2.255 156 D HA 0.458 5.098 4.640 0.000 0.000 0.249 156 D C -0.025 176.143 176.300 -0.219 0.000 1.078 156 D CA -0.194 53.698 54.000 -0.180 0.000 0.896 156 D CB 1.480 42.192 40.800 -0.148 0.000 1.194 156 D HN 0.863 nan 8.370 nan 0.000 0.429 157 A N 1.757 124.462 122.820 -0.193 0.000 2.309 157 A HA 0.410 4.731 4.320 0.000 0.000 0.298 157 A C -0.274 177.139 177.584 -0.286 0.000 1.165 157 A CA -0.677 51.233 52.037 -0.212 0.000 0.821 157 A CB 1.193 20.104 19.000 -0.149 0.000 1.102 157 A HN 0.358 nan 8.150 nan 0.000 0.500 158 V N 4.445 124.114 119.914 -0.409 0.000 2.384 158 V HA 0.671 4.791 4.120 0.000 0.000 0.287 158 V C -0.792 175.067 176.094 -0.393 0.000 1.020 158 V CA -0.539 61.412 62.300 -0.581 0.000 0.850 158 V CB 0.702 31.857 31.823 -1.112 0.000 0.987 158 V HN 0.644 nan 8.190 nan 0.000 0.436 159 I N 7.207 127.635 120.570 -0.236 0.000 2.405 159 I HA 0.413 4.583 4.170 0.000 0.000 0.280 159 I C -0.845 175.235 176.117 -0.062 0.000 1.027 159 I CA -0.589 60.640 61.300 -0.119 0.000 1.161 159 I CB 1.463 39.401 38.000 -0.104 0.000 1.300 159 I HN 0.777 nan 8.210 nan 0.000 0.463 160 D N 5.055 125.493 120.400 0.064 0.000 2.175 160 D HA 0.162 4.802 4.640 0.000 0.000 0.248 160 D C -0.296 176.066 176.300 0.103 0.000 1.047 160 D CA -0.614 53.476 54.000 0.149 0.000 0.883 160 D CB 1.046 42.083 40.800 0.395 0.000 1.180 160 D HN 0.187 nan 8.370 nan 0.000 0.438 161 N N 1.217 119.962 118.700 0.076 0.000 3.301 161 N HA 0.255 4.995 4.740 0.000 0.000 0.289 161 N C 0.545 176.188 175.510 0.223 0.000 1.343 161 N CA -0.204 52.910 53.050 0.107 0.000 1.136 161 N CB 1.178 39.678 38.487 0.022 0.000 1.402 161 N HN 0.604 nan 8.380 nan 0.000 0.516 162 A N 0.790 123.755 122.820 0.243 0.000 1.902 162 A HA -0.162 4.158 4.320 0.000 0.000 0.217 162 A C 1.833 179.578 177.584 0.268 0.000 1.181 162 A CA 0.905 53.099 52.037 0.262 0.000 0.623 162 A CB -0.580 18.518 19.000 0.163 0.000 0.818 162 A HN 0.511 nan 8.150 nan 0.000 0.443 163 F N 1.723 121.750 119.950 0.127 0.000 2.161 163 F HA -0.225 4.302 4.527 0.000 0.000 0.300 163 F C 2.399 178.301 175.800 0.171 0.000 1.089 163 F CA 2.122 60.197 58.000 0.125 0.000 1.282 163 F CB -0.153 38.891 39.000 0.073 0.000 1.010 163 F HN 0.555 nan 8.300 nan 0.000 0.485 164 E N -0.647 119.753 120.200 0.335 0.000 2.106 164 E HA -0.074 4.276 4.350 0.000 0.000 0.192 164 E C 2.458 179.206 176.600 0.247 0.000 0.984 164 E CA 1.129 57.686 56.400 0.263 0.000 0.806 164 E CB -1.119 28.742 29.700 0.269 0.000 0.750 164 E HN 0.417 nan 8.360 nan 0.000 0.458 165 G N 1.324 110.309 108.800 0.308 0.000 2.404 165 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 165 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 165 G C 1.653 176.803 174.900 0.416 0.000 1.174 165 G CA 0.732 46.062 45.100 0.384 0.000 0.780 165 G HN 0.411 nan 8.290 nan 0.000 0.537 166 G N 0.018 109.030 108.800 0.354 0.000 2.513 166 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 166 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 166 G C 1.663 176.602 174.900 0.064 0.000 1.160 166 G CA 1.284 46.478 45.100 0.156 0.000 0.767 166 G HN 0.421 nan 8.290 nan 0.000 0.571 167 Y N 0.995 121.212 120.300 -0.139 0.000 2.145 167 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 167 Y C 3.027 178.889 175.900 -0.062 0.000 1.145 167 Y CA 2.026 60.017 58.100 -0.183 0.000 1.148 167 Y CB -0.190 38.132 38.460 -0.230 0.000 0.981 167 Y HN 0.163 nan 8.280 nan 0.000 0.507 168 M N -0.601 119.060 119.600 0.101 0.000 2.149 168 M HA -0.234 4.246 4.480 0.000 0.000 0.261 168 M C 2.424 178.738 176.300 0.023 0.000 1.064 168 M CA 1.591 56.925 55.300 0.056 0.000 1.102 168 M CB -0.597 32.062 32.600 0.098 0.000 1.369 168 M HN 0.425 nan 8.290 nan 0.000 0.408 169 A N 0.808 123.652 122.820 0.040 0.000 1.845 169 A HA -0.047 4.273 4.320 0.000 0.000 0.215 169 A C 2.386 180.030 177.584 0.101 0.000 1.195 169 A CA 1.967 54.040 52.037 0.060 0.000 0.616 169 A CB -1.630 17.314 19.000 -0.093 0.000 0.832 169 A HN 0.511 nan 8.150 nan 0.000 0.443 170 G N -0.661 108.130 108.800 -0.016 0.000 2.491 170 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 170 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 170 G C 1.731 176.469 174.900 -0.270 0.000 1.180 170 G CA 1.378 46.238 45.100 -0.400 0.000 0.774 170 G HN 0.407 nan 8.290 nan 0.000 0.562 171 R N -0.255 120.050 120.500 -0.325 0.000 2.091 171 R HA -0.112 4.228 4.340 0.000 0.000 0.238 171 R C 2.191 178.468 176.300 -0.039 0.000 1.136 171 R CA 1.275 57.229 56.100 -0.243 0.000 0.959 171 R CB -1.309 28.796 30.300 -0.325 0.000 0.856 171 R HN 0.502 nan 8.270 nan 0.000 0.437 172 Y N 0.357 120.603 120.300 -0.090 0.000 2.181 172 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 172 Y C 1.957 177.858 175.900 0.000 0.000 1.146 172 Y CA 1.548 59.629 58.100 -0.033 0.000 1.164 172 Y CB -0.330 38.125 38.460 -0.008 0.000 0.982 172 Y HN 0.007 nan 8.280 nan 0.000 0.515 173 L N -0.493 120.764 121.223 0.057 0.000 2.012 173 L HA -0.268 4.072 4.340 0.000 0.000 0.210 173 L C 2.409 179.284 176.870 0.008 0.000 1.073 173 L CA 1.836 56.680 54.840 0.006 0.000 0.748 173 L CB -0.620 41.499 42.059 0.100 0.000 0.891 173 L HN 0.260 nan 8.230 nan 0.000 0.431 174 I N -0.407 120.156 120.570 -0.013 0.000 2.361 174 I HA -0.294 3.876 4.170 0.000 0.000 0.251 174 I C 2.439 178.571 176.117 0.025 0.000 1.133 174 I CA 1.189 62.496 61.300 0.011 0.000 1.413 174 I CB -0.135 37.841 38.000 -0.040 0.000 1.073 174 I HN 0.266 nan 8.210 nan 0.000 0.424 175 E N 0.554 120.716 120.200 -0.062 0.000 2.107 175 E HA -0.109 4.241 4.350 0.000 0.000 0.191 175 E C 2.018 178.449 176.600 -0.283 0.000 0.982 175 E CA 0.606 56.904 56.400 -0.171 0.000 0.809 175 E CB 0.179 29.757 29.700 -0.204 0.000 0.756 175 E HN 0.147 nan 8.360 nan 0.000 0.459 176 R N -0.670 119.667 120.500 -0.271 0.000 2.339 176 R HA 0.033 4.373 4.340 0.000 0.000 0.199 176 R C 0.809 177.054 176.300 -0.093 0.000 1.018 176 R CA 0.857 56.820 56.100 -0.229 0.000 1.036 176 R CB 0.252 30.382 30.300 -0.282 0.000 0.899 176 R HN 0.358 nan 8.270 nan 0.000 0.473 177 G N 0.650 109.432 108.800 -0.029 0.000 2.141 177 G HA2 -0.208 3.753 3.960 0.000 0.000 0.231 177 G HA3 -0.208 3.753 3.960 0.000 0.000 0.231 177 G C -0.018 174.882 174.900 -0.001 0.000 0.984 177 G CA -0.201 44.896 45.100 -0.004 0.000 0.660 177 G HN 0.442 nan 8.290 nan 0.000 0.525 178 H N -0.544 118.579 119.070 0.087 0.000 2.496 178 H HA 0.576 5.133 4.556 0.000 0.000 0.342 178 H C 1.120 176.543 175.328 0.158 0.000 1.170 178 H CA -0.218 55.916 56.048 0.144 0.000 1.274 178 H CB 1.252 31.070 29.762 0.093 0.000 1.538 178 H HN 0.208 nan 8.280 nan 0.000 0.542 179 R N 0.431 121.119 120.500 0.314 0.000 2.635 179 R HA 0.077 4.417 4.340 0.000 0.000 0.241 179 R C -0.373 176.055 176.300 0.214 0.000 0.941 179 R CA 0.074 56.268 56.100 0.157 0.000 1.014 179 R CB 0.955 31.207 30.300 -0.081 0.000 1.517 179 R HN 0.631 nan 8.270 nan 0.000 0.594 180 E N 2.327 122.722 120.200 0.324 0.000 2.070 180 E HA 0.350 4.700 4.350 0.000 0.000 0.261 180 E C -0.563 176.262 176.600 0.375 0.000 0.926 180 E CA -0.120 56.562 56.400 0.470 0.000 0.760 180 E CB 1.368 31.399 29.700 0.552 0.000 1.133 180 E HN 0.079 nan 8.360 nan 0.000 0.420 181 I N 1.397 122.207 120.570 0.400 0.000 2.525 181 I HA 0.569 4.739 4.170 0.000 0.000 0.301 181 I C 0.697 177.022 176.117 0.346 0.000 0.992 181 I CA -0.937 60.536 61.300 0.288 0.000 1.162 181 I CB 1.790 39.975 38.000 0.308 0.000 1.332 181 I HN 0.431 nan 8.210 nan 0.000 0.458 182 G N 3.688 112.582 108.800 0.156 0.000 2.511 182 G HA2 0.707 4.667 3.960 0.000 0.000 0.318 182 G HA3 0.707 4.667 3.960 0.000 0.000 0.318 182 G C -1.161 173.831 174.900 0.153 0.000 1.210 182 G CA -0.482 44.704 45.100 0.142 0.000 0.969 182 G HN 0.389 nan 8.290 nan 0.000 0.484 183 V N 0.193 120.189 119.914 0.136 0.000 2.841 183 V HA 0.509 4.629 4.120 0.000 0.000 0.310 183 V C -0.624 175.459 176.094 -0.019 0.000 1.090 183 V CA -0.554 61.783 62.300 0.062 0.000 0.930 183 V CB 1.990 33.890 31.823 0.129 0.000 1.014 183 V HN 0.677 nan 8.190 nan 0.000 0.425 184 I N 5.298 125.791 120.570 -0.128 0.000 2.698 184 I HA 0.348 4.518 4.170 0.000 0.000 0.276 184 I C -2.589 173.378 176.117 -0.250 0.000 1.166 184 I CA -1.548 59.653 61.300 -0.165 0.000 1.101 184 I CB 1.934 39.834 38.000 -0.167 0.000 1.305 184 I HN 0.456 nan 8.210 nan 0.000 0.526 185 P HA 0.240 nan 4.420 nan 0.000 0.276 185 P C 0.383 177.519 177.300 -0.273 0.000 1.244 185 P CA -0.028 62.960 63.100 -0.187 0.000 0.801 185 P CB 0.923 32.576 31.700 -0.080 0.000 1.006 186 G N 1.103 109.703 108.800 -0.333 0.000 2.563 186 G HA2 0.480 4.440 3.960 0.000 0.000 0.283 186 G HA3 0.480 4.440 3.960 0.000 0.000 0.283 186 G C -2.443 172.200 174.900 -0.428 0.000 1.309 186 G CA -1.280 43.420 45.100 -0.667 0.000 1.022 186 G HN 0.323 nan 8.290 nan 0.000 0.501 195 G N 0.038 108.903 108.800 0.108 0.000 2.603 195 G HA2 0.145 4.105 3.960 0.000 0.000 0.214 195 G HA3 0.145 4.105 3.960 0.000 0.000 0.214 195 G C 1.359 176.390 174.900 0.219 0.000 1.140 195 G CA 1.114 46.342 45.100 0.214 0.000 0.800 195 G HN 0.869 nan 8.290 nan 0.000 0.533 196 R N -0.331 120.223 120.500 0.091 0.000 2.075 196 R HA 0.183 4.523 4.340 0.000 0.000 0.226 196 R C 2.249 178.606 176.300 0.095 0.000 1.114 196 R CA 0.919 57.039 56.100 0.033 0.000 0.972 196 R CB -0.795 29.384 30.300 -0.201 0.000 0.869 196 R HN 0.221 nan 8.270 nan 0.000 0.437 197 L N 1.527 122.828 121.223 0.131 0.000 2.079 197 L HA -0.010 4.330 4.340 0.000 0.000 0.210 197 L C 2.392 179.384 176.870 0.203 0.000 1.081 197 L CA 1.949 56.908 54.840 0.199 0.000 0.752 197 L CB -0.711 41.434 42.059 0.143 0.000 0.896 197 L HN 0.340 nan 8.230 nan 0.000 0.433 198 A N -0.752 122.169 122.820 0.167 0.000 1.930 198 A HA 0.030 4.350 4.320 0.000 0.000 0.217 198 A C 2.281 179.894 177.584 0.049 0.000 1.175 198 A CA 1.261 53.420 52.037 0.203 0.000 0.627 198 A CB -1.358 17.843 19.000 0.335 0.000 0.815 198 A HN 0.514 nan 8.150 nan 0.000 0.443 199 G N -1.938 106.677 108.800 -0.308 0.000 2.511 199 G HA2 -0.042 3.919 3.960 0.000 0.000 0.217 199 G HA3 -0.042 3.919 3.960 0.000 0.000 0.217 199 G C 1.317 176.022 174.900 -0.325 0.000 1.133 199 G CA 0.864 45.289 45.100 -1.125 0.000 0.792 199 G HN 0.422 nan 8.290 nan 0.000 0.539 200 F N 0.872 120.667 119.950 -0.258 0.000 2.098 200 F HA 0.140 4.667 4.527 0.000 0.000 0.294 200 F C 2.506 178.223 175.800 -0.137 0.000 1.107 200 F CA 1.243 59.090 58.000 -0.255 0.000 1.234 200 F CB -0.054 38.781 39.000 -0.275 0.000 1.002 200 F HN 0.097 nan 8.300 nan 0.000 0.472 201 M N 0.922 120.520 119.600 -0.004 0.000 2.279 201 M HA -0.169 4.311 4.480 0.000 0.000 0.264 201 M C 2.128 178.386 176.300 -0.069 0.000 1.062 201 M CA 1.740 57.021 55.300 -0.032 0.000 1.099 201 M CB -0.586 32.074 32.600 0.101 0.000 1.394 201 M HN 0.222 nan 8.290 nan 0.000 0.426 202 K N -0.431 119.958 120.400 -0.018 0.000 2.103 202 K HA 0.005 4.325 4.320 0.000 0.000 0.204 202 K C 1.799 178.432 176.600 0.056 0.000 1.052 202 K CA 1.574 57.910 56.287 0.082 0.000 0.945 202 K CB -0.417 32.211 32.500 0.212 0.000 0.722 202 K HN 0.186 nan 8.250 nan 0.000 0.443 203 A N 0.654 123.416 122.820 -0.098 0.000 1.972 203 A HA -0.081 4.239 4.320 0.000 0.000 0.219 203 A C 2.083 179.489 177.584 -0.296 0.000 1.169 203 A CA 1.562 53.391 52.037 -0.347 0.000 0.635 203 A CB -0.494 18.029 19.000 -0.795 0.000 0.810 203 A HN 0.437 nan 8.150 nan 0.000 0.446 204 M N -0.521 118.873 119.600 -0.343 0.000 2.062 204 M HA -0.096 4.384 4.480 0.000 0.000 0.259 204 M C 2.039 178.267 176.300 -0.120 0.000 1.076 204 M CA 2.176 57.324 55.300 -0.253 0.000 1.122 204 M CB -0.446 32.005 32.600 -0.248 0.000 1.312 204 M HN 0.550 nan 8.290 nan 0.000 0.412 205 E N 0.510 120.666 120.200 -0.075 0.000 2.097 205 E HA -0.300 4.050 4.350 0.000 0.000 0.196 205 E C 1.626 178.213 176.600 -0.021 0.000 1.000 205 E CA 2.160 58.543 56.400 -0.028 0.000 0.804 205 E CB -0.405 29.298 29.700 0.006 0.000 0.740 205 E HN 0.721 nan 8.360 nan 0.000 0.454 206 E N -0.381 119.813 120.200 -0.011 0.000 2.268 206 E HA -0.096 4.254 4.350 0.000 0.000 0.195 206 E C 1.330 177.916 176.600 -0.024 0.000 0.995 206 E CA 0.994 57.397 56.400 0.005 0.000 0.836 206 E CB -0.075 29.663 29.700 0.064 0.000 0.763 206 E HN 0.287 nan 8.360 nan 0.000 0.491 207 A N 0.191 122.977 122.820 -0.057 0.000 2.460 207 A HA 0.430 4.750 4.320 0.000 0.000 0.258 207 A C 1.031 178.573 177.584 -0.070 0.000 1.300 207 A CA 0.077 52.075 52.037 -0.066 0.000 0.913 207 A CB -0.305 18.646 19.000 -0.081 0.000 1.031 207 A HN 0.315 nan 8.150 nan 0.000 0.512 208 M N -1.899 117.666 119.600 -0.058 0.000 2.871 208 M HA -0.206 4.274 4.480 0.000 0.000 0.174 208 M C -0.270 175.992 176.300 -0.063 0.000 0.655 208 M CA 0.835 56.100 55.300 -0.058 0.000 0.654 208 M CB -1.462 31.101 32.600 -0.062 0.000 2.369 208 M HN 0.449 nan 8.290 nan 0.000 0.306 209 I N 0.829 121.359 120.570 -0.067 0.000 2.588 209 I HA 0.055 4.225 4.170 0.000 0.000 0.283 209 I C 0.652 176.746 176.117 -0.038 0.000 1.119 209 I CA 0.249 61.516 61.300 -0.055 0.000 1.419 209 I CB 0.734 38.706 38.000 -0.047 0.000 1.394 209 I HN 0.012 nan 8.210 nan 0.000 0.562 210 K N 5.429 125.810 120.400 -0.032 0.000 2.274 210 K HA 0.487 4.808 4.320 0.000 0.000 0.262 210 K C -1.037 175.557 176.600 -0.011 0.000 0.961 210 K CA -0.585 55.684 56.287 -0.030 0.000 0.833 210 K CB 1.753 34.218 32.500 -0.058 0.000 1.102 210 K HN 0.396 nan 8.250 nan 0.000 0.436 211 V N 5.267 125.196 119.914 0.024 0.000 2.328 211 V HA 0.582 4.702 4.120 0.000 0.000 0.278 211 V C -2.407 173.689 176.094 0.003 0.000 1.021 211 V CA -2.151 60.193 62.300 0.074 0.000 0.838 211 V CB 0.682 32.629 31.823 0.205 0.000 0.999 211 V HN 0.691 nan 8.190 nan 0.000 0.447 212 P HA 0.148 nan 4.420 nan 0.000 0.268 212 P C 0.532 177.791 177.300 -0.068 0.000 1.208 212 P CA 0.137 63.109 63.100 -0.213 0.000 0.777 212 P CB 0.875 32.243 31.700 -0.554 0.000 0.875 213 E N 1.462 121.634 120.200 -0.047 0.000 2.153 213 E HA -0.150 4.200 4.350 0.000 0.000 0.194 213 E C 1.655 178.293 176.600 0.063 0.000 0.988 213 E CA 1.780 58.191 56.400 0.019 0.000 0.811 213 E CB -0.739 28.963 29.700 0.004 0.000 0.746 213 E HN 0.481 nan 8.360 nan 0.000 0.466 214 S N -1.142 114.575 115.700 0.028 0.000 2.507 214 S HA -0.115 4.355 4.470 0.000 0.000 0.235 214 S C 1.019 175.861 174.600 0.402 0.000 0.988 214 S CA 0.567 58.847 58.200 0.133 0.000 0.944 214 S CB -0.425 62.819 63.200 0.073 0.000 0.762 214 S HN 0.292 nan 8.310 nan 0.000 0.526 215 W N 1.410 122.731 121.300 0.036 0.000 2.991 215 W HA 0.565 5.225 4.660 0.000 0.000 0.391 215 W C -0.330 176.212 176.519 0.038 0.000 1.054 215 W CA -1.892 55.478 57.345 0.041 0.000 1.856 215 W CB -0.445 29.050 29.460 0.058 0.000 1.132 215 W HN 0.167 nan 8.180 nan 0.000 0.601 216 I N 1.089 121.804 120.570 0.242 0.000 2.382 216 I HA 0.320 4.491 4.170 0.000 0.000 0.286 216 I C -0.600 175.567 176.117 0.084 0.000 1.002 216 I CA -0.695 60.691 61.300 0.144 0.000 1.135 216 I CB 1.415 39.488 38.000 0.121 0.000 1.288 216 I HN -0.495 nan 8.210 nan 0.000 0.448 217 V N 6.109 126.048 119.914 0.041 0.000 2.623 217 V HA 0.339 4.459 4.120 0.000 0.000 0.304 217 V C -0.277 175.796 176.094 -0.034 0.000 1.054 217 V CA -0.827 61.478 62.300 0.009 0.000 0.882 217 V CB 1.633 33.462 31.823 0.010 0.000 1.002 217 V HN 0.768 nan 8.190 nan 0.000 0.424 218 Q N 3.190 122.962 119.800 -0.047 0.000 2.256 218 Q HA 0.823 5.163 4.340 0.000 0.000 0.232 218 Q C 0.129 176.059 176.000 -0.116 0.000 0.965 218 Q CA -0.392 55.355 55.803 -0.095 0.000 0.908 218 Q CB 2.020 30.698 28.738 -0.101 0.000 1.209 218 Q HN 0.801 nan 8.270 nan 0.000 0.489 219 G N 0.195 108.883 108.800 -0.186 0.000 3.211 219 G HA2 0.439 4.399 3.960 0.000 0.000 0.262 219 G HA3 0.439 4.399 3.960 0.000 0.000 0.262 219 G C -1.074 173.652 174.900 -0.289 0.000 1.352 219 G CA -0.376 44.608 45.100 -0.193 0.000 1.004 219 G HN 0.833 nan 8.290 nan 0.000 0.559 220 D N -2.503 117.731 120.400 -0.276 0.000 2.760 220 D HA 0.234 4.874 4.640 0.000 0.000 0.314 220 D C 0.362 176.561 176.300 -0.168 0.000 1.464 220 D CA -0.687 53.141 54.000 -0.287 0.000 0.797 220 D CB -0.193 40.555 40.800 -0.086 0.000 1.149 220 D HN 0.245 nan 8.370 nan 0.000 0.455 221 F N -0.272 119.662 119.950 -0.027 0.000 2.504 221 F HA -0.253 4.274 4.527 0.000 0.000 0.597 221 F C 0.569 176.368 175.800 -0.002 0.000 0.505 221 F CA 0.847 58.836 58.000 -0.018 0.000 1.106 221 F CB -1.237 37.752 39.000 -0.019 0.000 1.874 221 F HN 0.060 nan 8.300 nan 0.000 0.260 222 E N 3.252 123.531 120.200 0.132 0.000 2.283 222 E HA 0.247 4.597 4.350 0.000 0.000 0.271 222 E C -1.703 174.928 176.600 0.051 0.000 1.031 222 E CA -1.265 55.188 56.400 0.087 0.000 0.868 222 E CB 0.617 30.354 29.700 0.062 0.000 1.094 222 E HN -0.014 nan 8.360 nan 0.000 0.401 223 P HA -0.252 nan 4.420 nan 0.000 0.214 223 P C 1.311 178.636 177.300 0.041 0.000 1.163 223 P CA 1.520 64.641 63.100 0.035 0.000 0.889 223 P CB 0.236 31.943 31.700 0.013 0.000 0.790 224 E N 0.374 120.581 120.200 0.012 0.000 2.160 224 E HA -0.194 4.156 4.350 0.000 0.000 0.195 224 E C 2.090 178.729 176.600 0.065 0.000 0.991 224 E CA 1.862 58.267 56.400 0.009 0.000 0.810 224 E CB -0.242 29.436 29.700 -0.037 0.000 0.742 224 E HN 0.268 nan 8.360 nan 0.000 0.466 225 S N -0.394 115.324 115.700 0.030 0.000 2.368 225 S HA -0.073 4.397 4.470 0.000 0.000 0.224 225 S C 2.204 176.810 174.600 0.010 0.000 1.029 225 S CA 1.252 59.456 58.200 0.007 0.000 0.988 225 S CB -0.723 62.457 63.200 -0.034 0.000 0.838 225 S HN 0.363 nan 8.310 nan 0.000 0.462 226 G N -0.362 108.448 108.800 0.016 0.000 2.422 226 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 226 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 226 G C 1.280 176.197 174.900 0.030 0.000 1.140 226 G CA 0.833 45.932 45.100 -0.001 0.000 0.775 226 G HN 0.610 nan 8.290 nan 0.000 0.545 227 Y N 1.256 121.527 120.300 -0.048 0.000 2.133 227 Y HA 0.002 4.552 4.550 0.000 0.000 0.287 227 Y C 3.019 178.895 175.900 -0.040 0.000 1.134 227 Y CA 1.697 59.770 58.100 -0.045 0.000 1.133 227 Y CB -0.171 38.264 38.460 -0.041 0.000 0.987 227 Y HN 0.055 nan 8.280 nan 0.000 0.502 228 R N -0.100 120.532 120.500 0.219 0.000 2.081 228 R HA -0.158 4.182 4.340 0.000 0.000 0.235 228 R C 2.479 178.780 176.300 0.002 0.000 1.131 228 R CA 1.274 57.446 56.100 0.119 0.000 0.960 228 R CB -0.642 29.725 30.300 0.111 0.000 0.856 228 R HN 0.458 nan 8.270 nan 0.000 0.436 229 A N 0.625 123.436 122.820 -0.015 0.000 1.930 229 A HA -0.176 4.144 4.320 0.000 0.000 0.217 229 A C 2.062 179.604 177.584 -0.071 0.000 1.175 229 A CA 1.227 53.241 52.037 -0.039 0.000 0.627 229 A CB -0.319 18.651 19.000 -0.050 0.000 0.815 229 A HN 0.191 nan 8.150 nan 0.000 0.443 230 M N -0.022 119.513 119.600 -0.108 0.000 2.132 230 M HA -0.158 4.322 4.480 0.000 0.000 0.263 230 M C 2.219 178.417 176.300 -0.170 0.000 1.065 230 M CA 2.244 57.455 55.300 -0.148 0.000 1.122 230 M CB -0.693 31.797 32.600 -0.183 0.000 1.365 230 M HN 0.629 nan 8.290 nan 0.000 0.411 231 Q N -0.646 119.028 119.800 -0.210 0.000 2.050 231 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 231 Q C 1.942 177.885 176.000 -0.095 0.000 0.980 231 Q CA 1.774 57.462 55.803 -0.191 0.000 0.840 231 Q CB -0.277 28.327 28.738 -0.224 0.000 0.898 231 Q HN 0.587 nan 8.270 nan 0.000 0.424 232 Q N 0.246 120.010 119.800 -0.059 0.000 2.077 232 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 232 Q C 2.256 178.253 176.000 -0.005 0.000 0.989 232 Q CA 1.702 57.496 55.803 -0.015 0.000 0.853 232 Q CB -0.289 28.451 28.738 0.004 0.000 0.907 232 Q HN 0.541 nan 8.270 nan 0.000 0.418 233 I N 0.550 121.100 120.570 -0.033 0.000 2.252 233 I HA -0.244 3.926 4.170 0.000 0.000 0.245 233 I C 2.305 178.358 176.117 -0.107 0.000 1.102 233 I CA 0.813 62.081 61.300 -0.054 0.000 1.385 233 I CB -0.202 37.722 38.000 -0.128 0.000 1.064 233 I HN 0.129 nan 8.210 nan 0.000 0.414 234 L N 0.284 121.436 121.223 -0.117 0.000 2.217 234 L HA -0.109 4.231 4.340 0.000 0.000 0.211 234 L C 2.173 179.004 176.870 -0.065 0.000 1.107 234 L CA 1.056 55.827 54.840 -0.116 0.000 0.783 234 L CB -0.488 41.495 42.059 -0.127 0.000 0.919 234 L HN 0.325 nan 8.230 nan 0.000 0.442 235 S N -1.577 114.099 115.700 -0.040 0.000 2.754 235 S HA 0.069 4.539 4.470 0.000 0.000 0.223 235 S C 0.669 175.282 174.600 0.022 0.000 0.951 235 S CA -0.232 57.960 58.200 -0.014 0.000 0.954 235 S CB -0.230 62.963 63.200 -0.011 0.000 0.780 235 S HN 0.232 nan 8.310 nan 0.000 0.509 236 Q N 1.928 121.759 119.800 0.052 0.000 2.261 236 Q HA 0.325 4.665 4.340 0.000 0.000 0.252 236 Q C -1.672 174.389 176.000 0.101 0.000 0.915 236 Q CA -2.432 53.449 55.803 0.130 0.000 0.915 236 Q CB 0.984 29.895 28.738 0.288 0.000 1.204 236 Q HN 0.084 nan 8.270 nan 0.000 0.421 237 P HA -0.165 nan 4.420 nan 0.000 0.218 237 P C -0.193 176.959 177.300 -0.246 0.000 1.150 237 P CA 1.669 64.731 63.100 -0.063 0.000 0.841 237 P CB 0.267 31.965 31.700 -0.004 0.000 0.784 238 H N -0.762 118.418 119.070 0.184 0.000 2.589 238 H HA 0.423 4.979 4.556 0.000 0.000 0.351 238 H C 0.612 176.190 175.328 0.416 0.000 1.074 238 H CA -0.727 55.479 56.048 0.263 0.000 1.203 238 H CB 2.232 32.150 29.762 0.260 0.000 1.558 238 H HN 0.093 nan 8.280 nan 0.000 0.522 239 R N 1.773 122.470 120.500 0.328 0.000 2.795 239 R HA 0.554 4.894 4.340 0.000 0.000 0.275 239 R C -3.147 172.879 176.300 -0.455 0.000 0.981 239 R CA -2.072 53.969 56.100 -0.098 0.000 0.917 239 R CB 1.622 31.813 30.300 -0.182 0.000 1.202 239 R HN 0.237 nan 8.270 nan 0.000 0.469 240 P HA 0.038 nan 4.420 nan 0.000 0.272 240 P C 0.251 177.376 177.300 -0.291 0.000 1.240 240 P CA -0.281 62.268 63.100 -0.919 0.000 0.791 240 P CB 0.816 31.947 31.700 -0.949 0.000 0.978 241 T N -3.128 111.407 114.554 -0.032 0.000 3.044 241 T HA 0.516 4.866 4.350 0.000 0.000 0.250 241 T C 0.560 175.307 174.700 0.079 0.000 1.081 241 T CA 0.108 62.271 62.100 0.106 0.000 1.040 241 T CB -0.044 68.998 68.868 0.290 0.000 0.962 241 T HN 0.638 nan 8.240 nan 0.000 0.506 242 A N 0.292 123.083 122.820 -0.047 0.000 2.594 242 A HA 0.742 5.062 4.320 0.000 0.000 0.295 242 A C -1.402 176.127 177.584 -0.091 0.000 1.071 242 A CA -0.717 51.211 52.037 -0.182 0.000 0.685 242 A CB 1.849 20.552 19.000 -0.494 0.000 1.285 242 A HN 0.208 nan 8.150 nan 0.000 0.405 243 V N 0.951 120.828 119.914 -0.061 0.000 2.823 243 V HA 0.614 4.734 4.120 0.000 0.000 0.312 243 V C -1.291 174.841 176.094 0.063 0.000 1.072 243 V CA -0.442 61.849 62.300 -0.014 0.000 0.937 243 V CB 1.932 33.709 31.823 -0.075 0.000 1.013 243 V HN 0.894 nan 8.190 nan 0.000 0.430 244 F N 4.196 124.072 119.950 -0.123 0.000 2.388 244 F HA 0.606 5.133 4.527 0.000 0.000 0.358 244 F C -0.206 175.469 175.800 -0.209 0.000 1.122 244 F CA -0.986 56.870 58.000 -0.240 0.000 1.056 244 F CB 0.914 39.495 39.000 -0.698 0.000 1.155 244 F HN 0.527 nan 8.300 nan 0.000 0.461 245 C N 5.565 124.444 119.300 -0.703 0.000 2.264 245 C HA 0.577 5.037 4.460 0.000 0.000 0.324 245 C C 1.289 175.761 174.990 -0.865 0.000 1.267 245 C CA -0.379 58.278 59.018 -0.602 0.000 1.618 245 C CB -0.432 27.157 27.740 -0.252 0.000 2.278 245 C HN 1.062 nan 8.230 nan 0.000 0.499 246 G N 3.642 111.963 108.800 -0.798 0.000 3.397 246 G HA2 0.467 4.427 3.960 0.000 0.000 0.248 246 G HA3 0.467 4.427 3.960 0.000 0.000 0.248 246 G C 0.538 175.377 174.900 -0.102 0.000 1.284 246 G CA 0.551 45.316 45.100 -0.558 0.000 1.570 246 G HN 1.418 nan 8.290 nan 0.000 0.587 247 G N 0.119 108.904 108.800 -0.025 0.000 1.834 247 G HA2 0.225 4.185 3.960 0.000 0.000 0.247 247 G HA3 0.225 4.185 3.960 0.000 0.000 0.247 247 G C -0.029 174.940 174.900 0.116 0.000 1.691 247 G CA -0.508 44.683 45.100 0.152 0.000 0.922 247 G HN 0.004 nan 8.290 nan 0.000 0.682 248 D N 1.403 121.879 120.400 0.127 0.000 2.133 248 D HA -0.172 4.468 4.640 0.000 0.000 0.192 248 D C 2.620 179.082 176.300 0.270 0.000 1.001 248 D CA 0.988 55.083 54.000 0.158 0.000 0.844 248 D CB 0.236 41.073 40.800 0.062 0.000 0.944 248 D HN 0.437 nan 8.370 nan 0.000 0.447 249 I N 0.331 121.033 120.570 0.221 0.000 2.151 249 I HA -0.266 3.904 4.170 0.000 0.000 0.243 249 I C 2.471 178.673 176.117 0.140 0.000 1.080 249 I CA 1.072 62.495 61.300 0.204 0.000 1.339 249 I CB -0.685 37.409 38.000 0.158 0.000 1.039 249 I HN 0.144 nan 8.210 nan 0.000 0.409 250 M N 0.111 119.781 119.600 0.118 0.000 2.117 250 M HA -0.197 4.283 4.480 0.000 0.000 0.262 250 M C 2.346 178.669 176.300 0.038 0.000 1.065 250 M CA 2.094 57.426 55.300 0.053 0.000 1.114 250 M CB -0.214 32.388 32.600 0.003 0.000 1.361 250 M HN 0.257 nan 8.290 nan 0.000 0.408 251 A N -0.160 122.703 122.820 0.071 0.000 2.019 251 A HA -0.228 4.092 4.320 0.000 0.000 0.219 251 A C 2.093 179.715 177.584 0.063 0.000 1.164 251 A CA 1.677 53.760 52.037 0.076 0.000 0.644 251 A CB -0.744 18.337 19.000 0.135 0.000 0.805 251 A HN 0.649 nan 8.150 nan 0.000 0.449 252 M N -0.263 119.361 119.600 0.041 0.000 2.117 252 M HA -0.097 4.383 4.480 0.000 0.000 0.262 252 M C 2.013 178.237 176.300 -0.126 0.000 1.065 252 M CA 2.016 57.166 55.300 -0.250 0.000 1.114 252 M CB -0.397 32.019 32.600 -0.307 0.000 1.361 252 M HN 0.355 nan 8.290 nan 0.000 0.408 253 G N -0.648 108.141 108.800 -0.020 0.000 2.408 253 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 253 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 253 G C 1.501 176.430 174.900 0.049 0.000 1.150 253 G CA 0.770 45.908 45.100 0.064 0.000 0.776 253 G HN 0.630 nan 8.290 nan 0.000 0.542 254 A N 0.348 123.160 122.820 -0.014 0.000 1.933 254 A HA 0.085 4.405 4.320 0.000 0.000 0.218 254 A C 2.334 179.868 177.584 -0.083 0.000 1.175 254 A CA 1.324 53.318 52.037 -0.072 0.000 0.628 254 A CB -0.396 18.564 19.000 -0.067 0.000 0.814 254 A HN 0.300 nan 8.150 nan 0.000 0.444 255 L N -0.440 120.751 121.223 -0.053 0.000 1.994 255 L HA -0.184 4.156 4.340 0.000 0.000 0.208 255 L C 2.811 179.650 176.870 -0.052 0.000 1.071 255 L CA 1.855 56.665 54.840 -0.050 0.000 0.745 255 L CB -1.266 40.759 42.059 -0.057 0.000 0.892 255 L HN 0.620 nan 8.230 nan 0.000 0.431 256 C N -0.868 118.415 119.300 -0.028 0.000 2.413 256 C HA -0.175 4.285 4.460 0.000 0.000 0.276 256 C C 3.007 177.997 174.990 0.000 0.000 1.248 256 C CA 0.868 59.905 59.018 0.031 0.000 1.742 256 C CB -1.207 26.608 27.740 0.126 0.000 2.017 256 C HN 0.591 nan 8.230 nan 0.000 0.481 257 A N 0.481 123.205 122.820 -0.160 0.000 1.902 257 A HA 0.091 4.411 4.320 0.000 0.000 0.217 257 A C 2.528 179.950 177.584 -0.270 0.000 1.181 257 A CA 2.352 54.084 52.037 -0.509 0.000 0.623 257 A CB -1.270 17.197 19.000 -0.888 0.000 0.818 257 A HN 0.920 nan 8.150 nan 0.000 0.443 258 A N -0.134 122.580 122.820 -0.176 0.000 1.908 258 A HA -0.227 4.093 4.320 0.000 0.000 0.218 258 A C 1.834 179.368 177.584 -0.083 0.000 1.181 258 A CA 2.282 54.246 52.037 -0.121 0.000 0.627 258 A CB -0.756 18.190 19.000 -0.090 0.000 0.818 258 A HN 0.573 nan 8.150 nan 0.000 0.445 259 D N -0.329 120.034 120.400 -0.061 0.000 2.084 259 D HA -0.154 4.486 4.640 0.000 0.000 0.194 259 D C 1.778 178.063 176.300 -0.024 0.000 0.990 259 D CA 1.581 55.562 54.000 -0.032 0.000 0.826 259 D CB -0.229 40.562 40.800 -0.014 0.000 0.971 259 D HN 0.596 nan 8.370 nan 0.000 0.453 260 E N -0.990 119.199 120.200 -0.017 0.000 2.515 260 E HA -0.068 4.282 4.350 0.000 0.000 0.201 260 E C 1.159 177.747 176.600 -0.020 0.000 1.071 260 E CA 0.304 56.708 56.400 0.006 0.000 0.880 260 E CB 0.009 29.749 29.700 0.067 0.000 0.828 260 E HN 0.453 nan 8.360 nan 0.000 0.540 261 M N -0.920 118.650 119.600 -0.050 0.000 2.405 261 M HA 0.176 4.656 4.480 0.000 0.000 0.292 261 M C 0.893 177.169 176.300 -0.040 0.000 1.111 261 M CA 0.050 55.319 55.300 -0.053 0.000 0.979 261 M CB 1.244 33.793 32.600 -0.084 0.000 1.426 261 M HN 0.212 nan 8.290 nan 0.000 0.509 262 G N 1.098 109.880 108.800 -0.030 0.000 2.168 262 G HA2 -0.230 3.730 3.960 0.000 0.000 0.263 262 G HA3 -0.230 3.730 3.960 0.000 0.000 0.263 262 G C -0.197 174.687 174.900 -0.026 0.000 0.977 262 G CA -0.100 44.986 45.100 -0.023 0.000 0.659 262 G HN 0.305 nan 8.290 nan 0.000 0.533 263 L N 0.295 121.497 121.223 -0.036 0.000 2.326 263 L HA 0.570 4.911 4.340 0.000 0.000 0.278 263 L C 0.985 177.838 176.870 -0.028 0.000 1.092 263 L CA -0.682 54.136 54.840 -0.035 0.000 0.810 263 L CB 1.275 43.304 42.059 -0.050 0.000 1.153 263 L HN 0.263 nan 8.230 nan 0.000 0.439 264 R N 1.579 122.068 120.500 -0.018 0.000 2.312 264 R HA 0.592 4.932 4.340 0.000 0.000 0.311 264 R C -1.208 175.089 176.300 -0.005 0.000 1.004 264 R CA -0.554 55.541 56.100 -0.010 0.000 0.902 264 R CB 1.278 31.576 30.300 -0.004 0.000 1.073 264 R HN 0.392 nan 8.270 nan 0.000 0.457 265 V N 6.549 126.463 119.914 -0.001 0.000 2.398 265 V HA 0.305 4.425 4.120 0.000 0.000 0.286 265 V C -1.702 174.404 176.094 0.020 0.000 1.026 265 V CA -1.234 61.071 62.300 0.008 0.000 0.868 265 V CB 1.731 33.558 31.823 0.007 0.000 0.982 265 V HN 0.817 nan 8.190 nan 0.000 0.443 266 P HA 0.239 nan 4.420 nan 0.000 0.257 266 P C 0.301 177.623 177.300 0.036 0.000 1.737 266 P CA -0.203 62.918 63.100 0.034 0.000 1.130 266 P CB 1.004 32.734 31.700 0.051 0.000 1.572 267 Q N 0.377 120.189 119.800 0.021 0.000 2.083 267 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 267 Q C 1.205 177.214 176.000 0.016 0.000 0.969 267 Q CA 1.960 57.773 55.803 0.017 0.000 0.838 267 Q CB -0.134 28.608 28.738 0.007 0.000 0.900 267 Q HN 0.222 nan 8.270 nan 0.000 0.436 268 D N -1.485 118.920 120.400 0.008 0.000 2.277 268 D HA 0.057 4.697 4.640 0.000 0.000 0.209 268 D C -0.397 175.908 176.300 0.008 0.000 0.970 268 D CA 0.479 54.481 54.000 0.002 0.000 0.874 268 D CB 0.839 41.631 40.800 -0.013 0.000 0.982 268 D HN 0.010 nan 8.370 nan 0.000 0.504 269 V N -0.315 119.602 119.914 0.005 0.000 2.777 269 V HA 0.464 4.584 4.120 0.000 0.000 0.306 269 V C -0.223 175.871 176.094 -0.000 0.000 1.112 269 V CA -1.074 61.223 62.300 -0.005 0.000 0.917 269 V CB 2.057 33.850 31.823 -0.050 0.000 1.018 269 V HN -0.221 nan 8.190 nan 0.000 0.426 270 S N 3.515 119.207 115.700 -0.013 0.000 2.586 270 S HA 0.836 5.306 4.470 0.000 0.000 0.274 270 S C -0.525 174.040 174.600 -0.058 0.000 1.281 270 S CA -0.386 57.788 58.200 -0.045 0.000 1.035 270 S CB 1.336 64.444 63.200 -0.154 0.000 0.962 270 S HN 0.768 nan 8.310 nan 0.000 0.512 271 L N 3.524 124.743 121.223 -0.006 0.000 2.455 271 L HA 0.740 5.080 4.340 0.000 0.000 0.264 271 L C -1.420 175.488 176.870 0.064 0.000 0.968 271 L CA -0.441 54.408 54.840 0.016 0.000 0.827 271 L CB 1.524 43.587 42.059 0.007 0.000 1.317 271 L HN 0.731 nan 8.230 nan 0.000 0.407 272 I N 3.515 124.143 120.570 0.096 0.000 2.498 272 I HA 0.785 4.955 4.170 0.000 0.000 0.290 272 I C 0.093 176.280 176.117 0.116 0.000 1.032 272 I CA -0.270 61.118 61.300 0.147 0.000 1.073 272 I CB 1.789 39.939 38.000 0.250 0.000 1.251 272 I HN 0.749 nan 8.210 nan 0.000 0.426 273 G N 4.893 113.740 108.800 0.078 0.000 2.702 273 G HA2 0.440 4.400 3.960 0.000 0.000 0.254 273 G HA3 0.440 4.400 3.960 0.000 0.000 0.254 273 G C -2.073 172.901 174.900 0.124 0.000 1.380 273 G CA -0.267 44.852 45.100 0.031 0.000 1.042 273 G HN 0.534 nan 8.290 nan 0.000 0.557 274 Y N -0.831 119.459 120.300 -0.017 0.000 2.442 274 Y HA 0.442 4.992 4.550 0.000 0.000 0.330 274 Y C -0.167 175.751 175.900 0.030 0.000 1.100 274 Y CA -0.380 57.752 58.100 0.052 0.000 1.034 274 Y CB 2.031 40.534 38.460 0.072 0.000 1.285 274 Y HN 0.678 nan 8.280 nan 0.000 0.440 275 D N 1.676 122.050 120.400 -0.045 0.000 1.938 275 D HA -0.198 4.442 4.640 0.000 0.000 0.258 275 D C -0.488 175.794 176.300 -0.031 0.000 0.662 275 D CA 1.148 55.158 54.000 0.015 0.000 1.381 275 D CB -0.942 39.902 40.800 0.073 0.000 1.413 275 D HN 0.531 nan 8.370 nan 0.000 0.763 276 N N 0.161 118.834 118.700 -0.044 0.000 2.791 276 N HA -0.139 4.601 4.740 0.000 0.000 0.250 276 N C -0.296 175.198 175.510 -0.027 0.000 1.082 276 N CA 0.960 53.983 53.050 -0.045 0.000 0.680 276 N CB -1.550 36.972 38.487 0.058 0.000 0.918 276 N HN 0.591 nan 8.380 nan 0.000 0.555 277 V N -1.023 118.852 119.914 -0.064 0.000 3.139 277 V HA 0.175 4.295 4.120 0.000 0.000 0.307 277 V C 2.057 178.120 176.094 -0.052 0.000 1.095 277 V CA 0.490 62.769 62.300 -0.035 0.000 1.160 277 V CB 0.665 32.483 31.823 -0.009 0.000 1.003 277 V HN 0.523 nan 8.190 nan 0.000 0.489 278 R N 1.558 122.053 120.500 -0.008 0.000 2.159 278 R HA -0.191 4.149 4.340 0.000 0.000 0.252 278 R C 1.819 178.140 176.300 0.034 0.000 1.144 278 R CA 2.588 58.694 56.100 0.011 0.000 0.961 278 R CB -0.213 30.105 30.300 0.031 0.000 0.877 278 R HN 0.933 nan 8.270 nan 0.000 0.444 279 N N -0.404 118.330 118.700 0.056 0.000 2.422 279 N HA 0.011 4.751 4.740 0.000 0.000 0.181 279 N C 1.343 176.850 175.510 -0.006 0.000 1.080 279 N CA 0.742 53.882 53.050 0.150 0.000 0.893 279 N CB 0.085 38.723 38.487 0.251 0.000 0.973 279 N HN 0.232 nan 8.380 nan 0.000 0.456 280 A N 2.264 124.865 122.820 -0.364 0.000 1.944 280 A HA -0.276 4.044 4.320 0.000 0.000 0.222 280 A C 2.217 179.490 177.584 -0.518 0.000 1.237 280 A CA 1.728 53.251 52.037 -0.857 0.000 0.668 280 A CB -0.670 17.928 19.000 -0.669 0.000 0.830 280 A HN 0.166 nan 8.150 nan 0.000 0.471 281 R N -1.328 118.967 120.500 -0.342 0.000 2.200 281 R HA -0.150 4.190 4.340 0.000 0.000 0.234 281 R C 0.411 176.469 176.300 -0.403 0.000 1.127 281 R CA 1.538 57.398 56.100 -0.400 0.000 0.989 281 R CB -0.418 29.542 30.300 -0.567 0.000 0.869 281 R HN 0.661 nan 8.270 nan 0.000 0.459 282 Y N -1.052 119.264 120.300 0.028 0.000 2.658 282 Y HA 0.219 4.769 4.550 0.000 0.000 0.276 282 Y C 0.076 176.122 175.900 0.244 0.000 1.167 282 Y CA -0.754 57.410 58.100 0.107 0.000 1.230 282 Y CB 0.032 38.542 38.460 0.082 0.000 1.144 282 Y HN -0.206 nan 8.280 nan 0.000 0.529 283 F N 0.254 120.253 119.950 0.082 0.000 2.399 283 F HA 0.339 4.866 4.527 0.000 0.000 0.313 283 F C 0.890 176.718 175.800 0.046 0.000 1.202 283 F CA -0.865 57.170 58.000 0.059 0.000 1.192 283 F CB 0.688 39.705 39.000 0.028 0.000 1.256 283 F HN -0.330 nan 8.300 nan 0.000 0.558 284 T N 4.257 118.903 114.554 0.154 0.000 2.864 284 T HA 0.368 4.718 4.350 0.000 0.000 0.310 284 T C -2.272 172.469 174.700 0.069 0.000 1.040 284 T CA -0.995 61.161 62.100 0.095 0.000 0.977 284 T CB 1.393 70.291 68.868 0.050 0.000 0.976 284 T HN 0.242 nan 8.240 nan 0.000 0.459 285 P HA 0.525 nan 4.420 nan 0.000 0.282 285 P C -0.748 176.622 177.300 0.117 0.000 1.287 285 P CA -0.744 62.406 63.100 0.083 0.000 0.792 285 P CB 0.564 32.297 31.700 0.055 0.000 1.163 286 A N 0.621 123.480 122.820 0.065 0.000 2.522 286 A HA 0.174 4.494 4.320 0.000 0.000 0.256 286 A C 0.158 177.750 177.584 0.013 0.000 1.086 286 A CA -0.149 51.899 52.037 0.020 0.000 0.763 286 A CB -1.043 17.926 19.000 -0.050 0.000 1.024 286 A HN 0.496 nan 8.150 nan 0.000 0.502 287 L N 3.297 124.518 121.223 -0.004 0.000 2.462 287 L HA 0.221 4.561 4.340 0.000 0.000 0.272 287 L C 0.693 177.520 176.870 -0.071 0.000 1.166 287 L CA 1.064 55.890 54.840 -0.023 0.000 0.880 287 L CB 0.632 42.635 42.059 -0.094 0.000 1.142 287 L HN 0.693 nan 8.230 nan 0.000 0.473 288 T N 4.141 118.681 114.554 -0.024 0.000 2.780 288 T HA 0.515 4.865 4.350 0.000 0.000 0.294 288 T C 0.072 174.745 174.700 -0.045 0.000 0.949 288 T CA -0.088 61.986 62.100 -0.042 0.000 1.074 288 T CB 0.669 69.545 68.868 0.012 0.000 0.910 288 T HN 0.800 nan 8.240 nan 0.000 0.501 289 T N 2.168 116.663 114.554 -0.097 0.000 2.693 289 T HA 0.497 4.847 4.350 0.000 0.000 0.304 289 T C -1.656 172.956 174.700 -0.146 0.000 1.471 289 T CA -0.713 61.336 62.100 -0.086 0.000 0.993 289 T CB 0.834 69.640 68.868 -0.104 0.000 1.554 289 T HN 0.327 nan 8.240 nan 0.000 0.496 290 I N 3.226 123.660 120.570 -0.227 0.000 2.312 290 I HA 0.260 4.430 4.170 0.000 0.000 0.290 290 I C 0.551 176.460 176.117 -0.346 0.000 1.008 290 I CA -0.491 60.587 61.300 -0.370 0.000 1.226 290 I CB 0.850 38.406 38.000 -0.740 0.000 1.371 290 I HN 0.724 nan 8.210 nan 0.000 0.468 291 H N 6.689 125.604 119.070 -0.258 0.000 3.017 291 H HA 0.097 4.653 4.556 0.000 0.000 0.276 291 H C -0.504 174.735 175.328 -0.149 0.000 1.062 291 H CA -0.229 55.712 56.048 -0.178 0.000 1.486 291 H CB 0.850 30.544 29.762 -0.112 0.000 1.507 291 H HN 0.516 nan 8.280 nan 0.000 0.508 292 Q N 7.706 127.200 119.800 -0.511 0.000 2.372 292 Q HA 0.321 4.661 4.340 0.000 0.000 0.259 292 Q C -2.725 172.971 176.000 -0.507 0.000 0.993 292 Q CA -2.335 53.266 55.803 -0.338 0.000 0.854 292 Q CB 1.457 30.213 28.738 0.030 0.000 1.231 292 Q HN 0.475 nan 8.270 nan 0.000 0.462 293 P HA 0.093 nan 4.420 nan 0.000 0.270 293 P C -0.508 176.724 177.300 -0.115 0.000 1.242 293 P CA -0.045 62.881 63.100 -0.291 0.000 0.768 293 P CB 0.932 32.562 31.700 -0.116 0.000 0.820 294 K N 2.174 122.518 120.400 -0.094 0.000 2.306 294 K HA 0.062 4.382 4.320 0.000 0.000 0.200 294 K C 1.124 177.707 176.600 -0.029 0.000 1.083 294 K CA 0.557 56.788 56.287 -0.094 0.000 0.959 294 K CB -0.235 32.168 32.500 -0.161 0.000 0.994 294 K HN 0.322 nan 8.250 nan 0.000 0.492 295 D N 1.589 121.985 120.400 -0.007 0.000 2.123 295 D HA -0.093 4.547 4.640 0.000 0.000 0.196 295 D C 1.832 178.136 176.300 0.008 0.000 0.992 295 D CA 1.140 55.140 54.000 -0.001 0.000 0.833 295 D CB 0.245 41.049 40.800 0.008 0.000 0.954 295 D HN -0.017 nan 8.370 nan 0.000 0.455 296 S N 0.155 115.871 115.700 0.026 0.000 2.382 296 S HA -0.053 4.417 4.470 0.000 0.000 0.228 296 S C 2.104 176.720 174.600 0.028 0.000 1.027 296 S CA 0.293 58.511 58.200 0.030 0.000 0.991 296 S CB -0.063 63.164 63.200 0.045 0.000 0.823 296 S HN 0.224 nan 8.310 nan 0.000 0.469 297 L N 0.534 121.776 121.223 0.032 0.000 2.017 297 L HA -0.084 4.256 4.340 0.000 0.000 0.208 297 L C 2.654 179.554 176.870 0.051 0.000 1.073 297 L CA 1.380 56.247 54.840 0.045 0.000 0.745 297 L CB -1.098 41.018 42.059 0.094 0.000 0.894 297 L HN 0.436 nan 8.230 nan 0.000 0.432 298 G N -0.240 108.588 108.800 0.046 0.000 2.459 298 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 298 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 298 G C 1.355 176.284 174.900 0.047 0.000 1.183 298 G CA 1.080 46.203 45.100 0.039 0.000 0.776 298 G HN 0.478 nan 8.290 nan 0.000 0.552 299 E N 0.076 120.287 120.200 0.019 0.000 2.038 299 E HA -0.156 4.195 4.350 0.000 0.000 0.195 299 E C 2.495 179.148 176.600 0.088 0.000 1.000 299 E CA 2.144 58.563 56.400 0.031 0.000 0.803 299 E CB -0.672 29.030 29.700 0.004 0.000 0.750 299 E HN 0.312 nan 8.360 nan 0.000 0.448 300 T N 0.502 115.090 114.554 0.056 0.000 2.665 300 T HA -0.239 4.112 4.350 0.000 0.000 0.268 300 T C 1.875 176.606 174.700 0.052 0.000 1.035 300 T CA 1.831 63.959 62.100 0.046 0.000 1.151 300 T CB -0.673 68.206 68.868 0.018 0.000 0.862 300 T HN 0.438 nan 8.240 nan 0.000 0.438 301 A N 0.910 123.763 122.820 0.055 0.000 1.883 301 A HA -0.064 4.256 4.320 0.000 0.000 0.217 301 A C 2.035 179.662 177.584 0.072 0.000 1.186 301 A CA 1.594 53.657 52.037 0.042 0.000 0.624 301 A CB -1.115 17.912 19.000 0.046 0.000 0.822 301 A HN 0.463 nan 8.150 nan 0.000 0.444 302 F N 1.519 121.457 119.950 -0.020 0.000 2.065 302 F HA -0.264 4.263 4.527 0.000 0.000 0.298 302 F C 2.200 177.998 175.800 -0.003 0.000 1.112 302 F CA 2.321 60.313 58.000 -0.014 0.000 1.212 302 F CB -0.226 38.756 39.000 -0.030 0.000 0.975 302 F HN 0.236 nan 8.300 nan 0.000 0.476 303 N N 0.066 118.861 118.700 0.159 0.000 2.166 303 N HA -0.186 4.554 4.740 0.000 0.000 0.186 303 N C 1.936 177.435 175.510 -0.019 0.000 1.019 303 N CA 1.692 54.782 53.050 0.067 0.000 0.856 303 N CB -0.430 38.115 38.487 0.096 0.000 0.993 303 N HN 0.401 nan 8.380 nan 0.000 0.426 304 M N 0.032 119.621 119.600 -0.017 0.000 2.175 304 M HA -0.115 4.365 4.480 0.000 0.000 0.264 304 M C 1.999 178.257 176.300 -0.070 0.000 1.063 304 M CA 0.962 56.241 55.300 -0.036 0.000 1.119 304 M CB -0.123 32.458 32.600 -0.032 0.000 1.377 304 M HN 0.049 nan 8.290 nan 0.000 0.415 305 L N 0.057 121.212 121.223 -0.114 0.000 2.093 305 L HA -0.137 4.203 4.340 0.000 0.000 0.208 305 L C 1.977 178.744 176.870 -0.171 0.000 1.085 305 L CA 1.520 56.269 54.840 -0.153 0.000 0.755 305 L CB -0.459 41.478 42.059 -0.203 0.000 0.904 305 L HN 0.157 nan 8.230 nan 0.000 0.435 306 L N -0.376 120.717 121.223 -0.217 0.000 2.131 306 L HA -0.199 4.141 4.340 0.000 0.000 0.210 306 L C 2.292 179.122 176.870 -0.066 0.000 1.092 306 L CA 1.669 56.421 54.840 -0.146 0.000 0.759 306 L CB -1.120 40.866 42.059 -0.121 0.000 0.903 306 L HN 0.432 nan 8.230 nan 0.000 0.435 307 D N -0.450 119.916 120.400 -0.056 0.000 2.097 307 D HA -0.169 4.471 4.640 0.000 0.000 0.197 307 D C 2.159 178.439 176.300 -0.033 0.000 0.984 307 D CA 0.949 54.931 54.000 -0.031 0.000 0.826 307 D CB 0.244 41.030 40.800 -0.023 0.000 0.973 307 D HN 0.296 nan 8.370 nan 0.000 0.460 308 R N 0.174 120.648 120.500 -0.043 0.000 2.148 308 R HA -0.005 4.335 4.340 0.000 0.000 0.227 308 R C 2.607 178.883 176.300 -0.040 0.000 1.103 308 R CA 0.318 56.395 56.100 -0.038 0.000 0.983 308 R CB -0.051 30.223 30.300 -0.042 0.000 0.874 308 R HN 0.321 nan 8.270 nan 0.000 0.451 309 I N 0.466 121.005 120.570 -0.052 0.000 2.179 309 I HA -0.272 3.899 4.170 0.000 0.000 0.242 309 I C 2.536 178.634 176.117 -0.032 0.000 1.088 309 I CA 1.555 62.824 61.300 -0.051 0.000 1.357 309 I CB -0.195 37.763 38.000 -0.070 0.000 1.051 309 I HN 0.100 nan 8.210 nan 0.000 0.409 310 V N -0.914 118.986 119.914 -0.024 0.000 2.403 310 V HA 0.006 4.126 4.120 0.000 0.000 0.239 310 V C 0.832 176.919 176.094 -0.011 0.000 1.041 310 V CA 0.937 63.229 62.300 -0.013 0.000 1.051 310 V CB -0.604 31.217 31.823 -0.004 0.000 0.704 310 V HN 0.336 nan 8.190 nan 0.000 0.472 311 N N 2.227 120.920 118.700 -0.012 0.000 3.124 311 N HA 0.180 4.920 4.740 0.000 0.000 0.284 311 N C -0.682 174.820 175.510 -0.013 0.000 1.209 311 N CA -0.251 52.793 53.050 -0.010 0.000 1.149 311 N CB 0.079 38.561 38.487 -0.008 0.000 1.434 311 N HN 0.502 nan 8.380 nan 0.000 0.529 312 K N 2.218 122.610 120.400 -0.013 0.000 1.893 312 K HA -0.107 4.213 4.320 0.000 0.000 0.231 312 K C -0.288 176.304 176.600 -0.013 0.000 1.196 312 K CA 0.625 56.904 56.287 -0.014 0.000 1.339 312 K CB -0.446 32.048 32.500 -0.011 0.000 0.907 312 K HN 0.346 nan 8.250 nan 0.000 0.351 313 R N 2.099 122.591 120.500 -0.014 0.000 2.229 313 R HA 0.061 4.401 4.340 0.000 0.000 0.328 313 R C 0.269 176.563 176.300 -0.009 0.000 1.009 313 R CA -0.579 55.514 56.100 -0.011 0.000 0.864 313 R CB 0.798 31.091 30.300 -0.012 0.000 1.085 313 R HN 0.296 nan 8.270 nan 0.000 0.453 314 E N 3.704 123.900 120.200 -0.007 0.000 2.338 314 E HA -0.009 4.341 4.350 0.000 0.000 0.231 314 E C -0.805 175.800 176.600 0.008 0.000 1.231 314 E CA -0.186 56.213 56.400 -0.001 0.000 1.490 314 E CB -0.007 29.688 29.700 -0.009 0.000 1.360 314 E HN 0.542 nan 8.360 nan 0.000 0.435 315 E N 0.364 120.567 120.200 0.005 0.000 2.216 315 E HA 0.414 4.764 4.350 0.000 0.000 0.260 315 E C -2.553 174.046 176.600 -0.002 0.000 0.880 315 E CA -2.386 54.016 56.400 0.004 0.000 0.765 315 E CB 1.364 31.062 29.700 -0.003 0.000 1.174 315 E HN -0.108 nan 8.360 nan 0.000 0.417 316 P HA 0.026 nan 4.420 nan 0.000 0.267 316 P C -0.729 176.548 177.300 -0.038 0.000 1.200 316 P CA 0.172 63.259 63.100 -0.022 0.000 0.772 316 P CB 0.600 32.282 31.700 -0.029 0.000 0.855 317 Q N 0.388 120.155 119.800 -0.056 0.000 2.495 317 Q HA 0.658 4.998 4.340 0.000 0.000 0.283 317 Q C -0.955 174.997 176.000 -0.080 0.000 1.097 317 Q CA -0.698 55.071 55.803 -0.057 0.000 0.836 317 Q CB 1.818 30.526 28.738 -0.050 0.000 1.426 317 Q HN 0.310 nan 8.270 nan 0.000 0.459 318 S N 1.082 116.739 115.700 -0.072 0.000 2.605 318 S HA 0.585 5.055 4.470 0.000 0.000 0.308 318 S C -1.290 173.257 174.600 -0.088 0.000 1.113 318 S CA -0.606 57.540 58.200 -0.089 0.000 1.049 318 S CB 0.454 63.614 63.200 -0.068 0.000 1.001 318 S HN 0.429 nan 8.310 nan 0.000 0.480 319 I N 4.218 124.712 120.570 -0.126 0.000 2.328 319 I HA 0.470 4.640 4.170 0.000 0.000 0.287 319 I C 0.314 176.360 176.117 -0.120 0.000 1.012 319 I CA -0.396 60.836 61.300 -0.114 0.000 1.195 319 I CB 0.957 38.873 38.000 -0.140 0.000 1.350 319 I HN 0.645 nan 8.210 nan 0.000 0.464 320 E N 5.198 125.349 120.200 -0.081 0.000 2.187 320 E HA 0.613 4.963 4.350 0.000 0.000 0.268 320 E C -0.904 175.632 176.600 -0.106 0.000 0.896 320 E CA -0.610 55.724 56.400 -0.109 0.000 0.766 320 E CB 3.093 32.732 29.700 -0.101 0.000 1.142 320 E HN 0.499 nan 8.360 nan 0.000 0.408 321 V N 0.317 120.137 119.914 -0.157 0.000 2.864 321 V HA 0.552 4.672 4.120 0.000 0.000 0.314 321 V C -0.634 175.311 176.094 -0.249 0.000 1.073 321 V CA -0.795 61.445 62.300 -0.100 0.000 0.956 321 V CB 2.123 33.940 31.823 -0.011 0.000 1.023 321 V HN 0.654 nan 8.190 nan 0.000 0.435 322 H N 2.548 121.648 119.070 0.050 0.000 2.547 322 H HA 0.543 5.099 4.556 0.000 0.000 0.342 322 H C -2.610 172.748 175.328 0.050 0.000 1.048 322 H CA -1.441 54.644 56.048 0.062 0.000 1.204 322 H CB 2.499 32.295 29.762 0.056 0.000 1.493 322 H HN 0.616 nan 8.280 nan 0.000 0.511 323 P HA 0.119 nan 4.420 nan 0.000 0.272 323 P C -0.304 177.047 177.300 0.086 0.000 1.223 323 P CA -0.286 62.861 63.100 0.078 0.000 0.784 323 P CB 1.257 33.022 31.700 0.107 0.000 0.923 324 R N 1.807 122.335 120.500 0.047 0.000 2.621 324 R HA 0.571 4.911 4.340 0.000 0.000 0.284 324 R C -0.837 175.454 176.300 -0.016 0.000 0.998 324 R CA -1.104 55.023 56.100 0.045 0.000 0.895 324 R CB 1.228 31.570 30.300 0.071 0.000 1.195 324 R HN 0.322 nan 8.270 nan 0.000 0.450 325 L N 4.107 125.296 121.223 -0.057 0.000 2.331 325 L HA 0.382 4.722 4.340 0.000 0.000 0.278 325 L C -1.197 175.587 176.870 -0.144 0.000 1.106 325 L CA -0.374 54.385 54.840 -0.136 0.000 0.824 325 L CB 0.815 42.755 42.059 -0.198 0.000 1.142 325 L HN 0.738 nan 8.230 nan 0.000 0.443 326 I N 4.995 125.465 120.570 -0.165 0.000 2.382 326 I HA 0.293 4.463 4.170 0.000 0.000 0.285 326 I C 0.230 176.240 176.117 -0.179 0.000 1.007 326 I CA -0.157 61.052 61.300 -0.152 0.000 1.142 326 I CB 1.436 39.351 38.000 -0.141 0.000 1.289 326 I HN 0.536 nan 8.210 nan 0.000 0.453 327 E N 6.513 126.613 120.200 -0.166 0.000 2.044 327 E HA 0.343 4.693 4.350 0.000 0.000 0.282 327 E C 0.209 176.766 176.600 -0.073 0.000 1.031 327 E CA -0.118 56.201 56.400 -0.135 0.000 0.824 327 E CB 1.190 30.842 29.700 -0.080 0.000 1.076 327 E HN 0.502 nan 8.360 nan 0.000 0.395 328 R N 2.053 122.520 120.500 -0.056 0.000 2.051 328 R HA 0.391 4.731 4.340 0.000 0.000 0.121 328 R C 0.966 177.263 176.300 -0.006 0.000 1.832 328 R CA -0.336 55.736 56.100 -0.047 0.000 1.595 328 R CB 0.434 30.688 30.300 -0.076 0.000 1.315 328 R HN 0.220 nan 8.270 nan 0.000 0.472 329 R N 0.298 120.801 120.500 0.005 0.000 2.566 329 R HA 0.126 4.466 4.340 0.000 0.000 0.388 329 R C 0.938 177.264 176.300 0.044 0.000 0.989 329 R CA 0.162 56.278 56.100 0.027 0.000 1.164 329 R CB 1.052 31.363 30.300 0.017 0.000 1.459 329 R HN 0.383 nan 8.270 nan 0.000 0.553 330 S N -1.063 114.668 115.700 0.052 0.000 2.575 330 S HA 0.159 4.629 4.470 0.000 0.000 0.215 330 S C 0.581 175.221 174.600 0.067 0.000 0.966 330 S CA -0.204 58.031 58.200 0.059 0.000 0.911 330 S CB 0.539 63.779 63.200 0.066 0.000 0.780 330 S HN -0.093 nan 8.310 nan 0.000 0.514 331 V N 1.502 121.472 119.914 0.094 0.000 2.540 331 V HA 0.845 4.965 4.120 0.000 0.000 0.302 331 V C 0.051 176.214 176.094 0.115 0.000 1.035 331 V CA -0.401 61.967 62.300 0.113 0.000 0.873 331 V CB 1.303 33.253 31.823 0.211 0.000 0.992 331 V HN 0.547 nan 8.190 nan 0.000 0.428 332 A N 2.918 125.818 122.820 0.133 0.000 2.387 332 A HA 0.776 5.096 4.320 0.000 0.000 0.298 332 A C -0.807 176.879 177.584 0.170 0.000 1.165 332 A CA -0.750 51.356 52.037 0.115 0.000 0.814 332 A CB 0.897 19.947 19.000 0.084 0.000 1.357 332 A HN 0.709 nan 8.150 nan 0.000 0.443 333 D N 0.877 121.295 120.400 0.030 0.000 2.458 333 D HA 0.387 5.027 4.640 0.000 0.000 0.243 333 D C 0.731 176.890 176.300 -0.234 0.000 1.146 333 D CA 1.101 55.055 54.000 -0.077 0.000 0.877 333 D CB 0.914 41.661 40.800 -0.088 0.000 1.176 333 D HN 0.703 nan 8.370 nan 0.000 0.461 334 G N 2.153 110.636 108.800 -0.527 0.000 2.547 334 G HA2 0.310 4.270 3.960 0.000 0.000 0.291 334 G HA3 0.310 4.270 3.960 0.000 0.000 0.291 334 G C -1.613 173.040 174.900 -0.411 0.000 1.211 334 G CA -0.968 43.569 45.100 -0.938 0.000 0.950 334 G HN 0.231 nan 8.290 nan 0.000 0.504 335 P HA -0.062 nan 4.420 nan 0.000 0.215 335 P C 1.047 178.034 177.300 -0.522 0.000 1.157 335 P CA 0.976 63.800 63.100 -0.460 0.000 0.863 335 P CB 0.032 31.363 31.700 -0.615 0.000 0.787 336 F N -0.724 119.177 119.950 -0.082 0.000 2.716 336 F HA 0.087 4.614 4.527 0.000 0.000 0.301 336 F C 1.212 177.005 175.800 -0.013 0.000 1.210 336 F CA -0.218 57.764 58.000 -0.029 0.000 1.422 336 F CB -0.881 38.118 39.000 -0.002 0.000 1.073 336 F HN -0.219 nan 8.300 nan 0.000 0.525 337 R N 1.312 121.815 120.500 0.005 0.000 2.210 337 R HA 0.288 4.628 4.340 0.000 0.000 0.338 337 R C -1.313 175.003 176.300 0.028 0.000 1.062 337 R CA 0.102 56.206 56.100 0.007 0.000 0.902 337 R CB 0.044 30.291 30.300 -0.088 0.000 1.050 337 R HN 0.139 nan 8.270 nan 0.000 0.461 338 D N 3.982 124.457 120.400 0.125 0.000 3.250 338 D HA 0.103 4.743 4.640 0.000 0.000 0.252 338 D C -1.069 175.384 176.300 0.256 0.000 1.342 338 D CA -0.153 53.932 54.000 0.141 0.000 0.807 338 D CB 0.064 40.901 40.800 0.063 0.000 1.449 338 D HN 0.622 nan 8.370 nan 0.000 0.610 339 Y N 0.431 120.729 120.300 -0.003 0.000 2.432 339 Y HA 0.482 5.032 4.550 0.000 0.000 0.252 339 Y C 0.848 176.747 175.900 -0.002 0.000 1.097 339 Y CA -0.548 57.552 58.100 -0.001 0.000 1.250 339 Y CB -0.068 38.392 38.460 0.001 0.000 1.245 339 Y HN 0.172 nan 8.280 nan 0.000 0.522 340 R N -1.164 119.372 120.500 0.059 0.000 3.577 340 R HA 0.394 4.734 4.340 0.000 0.000 0.259 340 R C -1.834 174.458 176.300 -0.014 0.000 0.861 340 R CA -0.978 55.137 56.100 0.025 0.000 0.765 340 R CB 0.329 30.648 30.300 0.031 0.000 1.626 340 R HN 0.038 nan 8.270 nan 0.000 0.462 341 R N 0.000 120.495 120.500 -0.009 0.000 2.786 341 R HA 0.000 4.340 4.340 0.000 0.000 0.208 341 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 341 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535