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 1iru_1_C DATA FIRST_RESID 2 DATA SEQUENCE SRRYDSRTTI FSPEGRLYQV EYAMEAIGHA GTCLGILAND GVLLAAERRN DATA SEQUENCE IHKLLDEVFF SEKIYKLNED MACSVAGITS DANVLTNELR LIAQRYLLQY DATA SEQUENCE QEPIPCEQLV TALCDIKQAY TQFGGKRPFG VSLLYIGWDK HYGFQLYQSD DATA SEQUENCE PSGNYGGWKA TCIGNNSAAA VSMLKQDYKE GEMTLKSALA LAIKVLNKTM DATA SEQUENCE DVSKLSAEKV EIATLTRENG KTVIRVLKQK EVEQLIKKHE EEEAKAEREK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 R N 1.289 121.748 120.500 -0.068 0.000 2.120 3 R HA 0.102 4.442 4.340 -0.000 0.000 0.234 3 R C 2.452 178.686 176.300 -0.109 0.000 1.123 3 R CA 1.475 57.538 56.100 -0.061 0.000 0.975 3 R CB -0.216 30.049 30.300 -0.057 0.000 0.866 3 R HN 0.453 nan 8.270 nan 0.000 0.446 4 R N -0.660 119.693 120.500 -0.245 0.000 2.115 4 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 4 R C 1.085 177.208 176.300 -0.295 0.000 1.111 4 R CA 1.560 57.455 56.100 -0.342 0.000 0.976 4 R CB -0.017 29.947 30.300 -0.560 0.000 0.870 4 R HN 0.362 nan 8.270 nan 0.000 0.445 5 Y N -0.708 119.595 120.300 0.006 0.000 2.478 5 Y HA 0.116 4.666 4.550 -0.000 0.000 0.261 5 Y C 0.333 176.236 175.900 0.005 0.000 1.127 5 Y CA -0.764 57.339 58.100 0.006 0.000 1.288 5 Y CB 0.234 38.697 38.460 0.004 0.000 1.084 5 Y HN -0.005 nan 8.280 nan 0.000 0.530 6 D N 0.781 121.249 120.400 0.113 0.000 2.343 6 D HA -0.014 4.626 4.640 -0.000 0.000 0.255 6 D C 0.998 177.328 176.300 0.051 0.000 1.187 6 D CA 0.230 54.273 54.000 0.072 0.000 0.875 6 D CB 1.229 42.055 40.800 0.043 0.000 1.136 6 D HN 0.193 nan 8.370 nan 0.000 0.469 7 S N 3.691 119.420 115.700 0.049 0.000 2.562 7 S HA -0.045 4.425 4.470 -0.000 0.000 0.221 7 S C 0.439 175.056 174.600 0.027 0.000 0.975 7 S CA -0.388 57.836 58.200 0.041 0.000 0.918 7 S CB -0.051 63.174 63.200 0.043 0.000 0.772 7 S HN 0.560 nan 8.310 nan 0.000 0.531 8 R N 1.194 121.704 120.500 0.017 0.000 3.201 8 R HA -0.102 4.238 4.340 -0.000 0.000 0.254 8 R C 0.807 177.098 176.300 -0.014 0.000 0.978 8 R CA 0.972 57.074 56.100 0.003 0.000 0.661 8 R CB -3.527 26.778 30.300 0.009 0.000 1.170 8 R HN 0.813 nan 8.270 nan 0.000 0.430 9 T N -3.559 110.982 114.554 -0.022 0.000 3.098 9 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 9 T C 1.160 175.814 174.700 -0.076 0.000 1.145 9 T CA 1.347 63.422 62.100 -0.042 0.000 1.092 9 T CB -0.041 68.805 68.868 -0.037 0.000 0.908 9 T HN 0.537 nan 8.240 nan 0.000 0.526 10 T N -0.521 113.982 114.554 -0.085 0.000 3.483 10 T HA 0.621 4.971 4.350 -0.000 0.000 0.258 10 T C -0.164 174.430 174.700 -0.177 0.000 1.013 10 T CA -0.843 61.176 62.100 -0.135 0.000 1.078 10 T CB -0.666 68.132 68.868 -0.118 0.000 1.111 10 T HN 0.403 nan 8.240 nan 0.000 0.538 11 I N 0.591 121.060 120.570 -0.168 0.000 2.910 11 I HA 0.551 4.721 4.170 -0.000 0.000 0.310 11 I C -0.409 175.582 176.117 -0.210 0.000 1.043 11 I CA -1.708 59.497 61.300 -0.158 0.000 1.053 11 I CB 2.263 40.239 38.000 -0.041 0.000 1.242 11 I HN 0.203 nan 8.210 nan 0.000 0.452 12 F N 1.795 121.711 119.950 -0.056 0.000 2.375 12 F HA 0.445 4.972 4.527 -0.000 0.000 0.333 12 F C 1.026 176.757 175.800 -0.115 0.000 1.104 12 F CA -0.021 57.922 58.000 -0.095 0.000 1.149 12 F CB 1.258 40.218 39.000 -0.067 0.000 1.190 12 F HN 0.554 nan 8.300 nan 0.000 0.533 13 S N 3.407 119.132 115.700 0.041 0.000 2.690 13 S HA 0.391 4.861 4.470 -0.000 0.000 0.291 13 S C -1.390 173.200 174.600 -0.016 0.000 1.138 13 S CA -1.866 56.288 58.200 -0.076 0.000 1.013 13 S CB 0.523 63.413 63.200 -0.516 0.000 1.053 13 S HN 0.390 nan 8.310 nan 0.000 0.539 14 P HA -0.195 nan 4.420 nan 0.000 0.217 14 P C 0.624 177.916 177.300 -0.014 0.000 1.148 14 P CA 1.070 64.180 63.100 0.018 0.000 0.834 14 P CB 0.239 31.969 31.700 0.051 0.000 0.783 15 E N -0.579 119.608 120.200 -0.021 0.000 2.072 15 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 15 E C 1.570 178.126 176.600 -0.073 0.000 0.985 15 E CA 1.534 57.916 56.400 -0.031 0.000 0.801 15 E CB -0.628 29.061 29.700 -0.019 0.000 0.750 15 E HN 0.411 nan 8.360 nan 0.000 0.452 16 G N 1.548 110.292 108.800 -0.093 0.000 2.186 16 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.130 16 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.130 16 G C -0.062 174.846 174.900 0.013 0.000 1.031 16 G CA 0.067 45.083 45.100 -0.141 0.000 0.697 16 G HN 0.266 nan 8.290 nan 0.000 0.494 17 R N -0.771 119.725 120.500 -0.006 0.000 2.837 17 R HA 0.828 5.168 4.340 -0.000 0.000 0.271 17 R C -0.491 175.700 176.300 -0.182 0.000 0.993 17 R CA -1.304 54.768 56.100 -0.046 0.000 0.931 17 R CB 1.376 31.593 30.300 -0.138 0.000 1.206 17 R HN 0.112 nan 8.270 nan 0.000 0.474 18 L N 2.889 124.021 121.223 -0.152 0.000 2.270 18 L HA 0.317 4.657 4.340 -0.000 0.000 0.286 18 L C 0.522 177.268 176.870 -0.207 0.000 1.059 18 L CA -0.578 54.136 54.840 -0.209 0.000 0.839 18 L CB 0.350 42.307 42.059 -0.170 0.000 1.221 18 L HN 0.704 nan 8.230 nan 0.000 0.431 19 Y N 0.565 120.731 120.300 -0.223 0.000 2.256 19 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 19 Y C 2.308 177.749 175.900 -0.765 0.000 1.155 19 Y CA 0.526 58.323 58.100 -0.505 0.000 1.203 19 Y CB 0.247 38.401 38.460 -0.509 0.000 0.980 19 Y HN 0.655 nan 8.280 nan 0.000 0.530 20 Q N -0.336 119.291 119.800 -0.288 0.000 2.297 20 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 20 Q C 2.338 178.277 176.000 -0.101 0.000 0.962 20 Q CA 0.870 56.545 55.803 -0.213 0.000 0.879 20 Q CB -0.167 28.508 28.738 -0.106 0.000 0.947 20 Q HN 0.411 nan 8.270 nan 0.000 0.462 21 V N 0.566 120.430 119.914 -0.083 0.000 2.346 21 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 21 V C 1.987 178.107 176.094 0.044 0.000 1.037 21 V CA 1.540 63.836 62.300 -0.008 0.000 1.029 21 V CB -0.434 31.387 31.823 -0.004 0.000 0.663 21 V HN 0.319 nan 8.190 nan 0.000 0.454 22 E N -0.660 119.568 120.200 0.047 0.000 2.118 22 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 22 E C 2.100 178.895 176.600 0.326 0.000 0.992 22 E CA 1.680 58.183 56.400 0.172 0.000 0.804 22 E CB -0.230 29.608 29.700 0.230 0.000 0.741 22 E HN 0.738 nan 8.360 nan 0.000 0.458 23 Y N -0.218 120.117 120.300 0.057 0.000 2.373 23 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 23 Y C 2.488 178.382 175.900 -0.009 0.000 1.129 23 Y CA -0.145 57.962 58.100 0.012 0.000 1.226 23 Y CB 0.031 38.494 38.460 0.006 0.000 1.000 23 Y HN 0.111 nan 8.280 nan 0.000 0.549 24 A N 0.583 123.502 122.820 0.164 0.000 1.898 24 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 24 A C 2.202 179.829 177.584 0.072 0.000 1.181 24 A CA 1.237 53.326 52.037 0.087 0.000 0.620 24 A CB -0.542 18.499 19.000 0.067 0.000 0.819 24 A HN 0.241 nan 8.150 nan 0.000 0.442 25 M N -0.137 119.518 119.600 0.091 0.000 2.073 25 M HA -0.182 4.298 4.480 -0.000 0.000 0.258 25 M C 1.975 178.308 176.300 0.055 0.000 1.070 25 M CA 1.566 56.915 55.300 0.080 0.000 1.103 25 M CB -1.651 31.008 32.600 0.098 0.000 1.321 25 M HN 0.410 nan 8.290 nan 0.000 0.405 26 E N 0.344 120.570 120.200 0.043 0.000 2.086 26 E HA -0.208 4.142 4.350 -0.000 0.000 0.205 26 E C 2.076 178.567 176.600 -0.182 0.000 1.027 26 E CA 1.904 58.271 56.400 -0.054 0.000 0.830 26 E CB -0.581 29.055 29.700 -0.106 0.000 0.751 26 E HN 0.564 nan 8.360 nan 0.000 0.456 27 A N 0.901 123.638 122.820 -0.139 0.000 1.940 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 27 A C 2.368 179.935 177.584 -0.028 0.000 1.176 27 A CA 1.405 53.360 52.037 -0.136 0.000 0.631 27 A CB -0.663 18.305 19.000 -0.053 0.000 0.814 27 A HN 0.215 nan 8.150 nan 0.000 0.446 28 I N -0.389 120.192 120.570 0.019 0.000 2.202 28 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 28 I C 2.288 178.459 176.117 0.091 0.000 1.091 28 I CA 1.069 62.401 61.300 0.054 0.000 1.368 28 I CB -0.474 37.558 38.000 0.054 0.000 1.058 28 I HN 0.398 nan 8.210 nan 0.000 0.410 29 G N -0.947 107.931 108.800 0.129 0.000 3.262 29 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.222 29 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.222 29 G C 0.551 175.659 174.900 0.346 0.000 1.269 29 G CA 0.328 45.540 45.100 0.187 0.000 1.032 29 G HN 0.443 nan 8.290 nan 0.000 0.502 30 H N -1.503 117.567 119.070 0.001 0.000 3.771 30 H HA 0.417 4.973 4.556 -0.000 0.000 0.260 30 H C 1.347 176.672 175.328 -0.004 0.000 1.158 30 H CA -0.271 55.775 56.048 -0.003 0.000 1.170 30 H CB 0.465 30.225 29.762 -0.003 0.000 1.539 30 H HN 0.334 nan 8.280 nan 0.000 0.634 31 A N 0.591 123.482 122.820 0.117 0.000 2.272 31 A HA 0.560 4.880 4.320 -0.000 0.000 0.275 31 A C 0.957 178.557 177.584 0.027 0.000 1.096 31 A CA -0.041 52.031 52.037 0.059 0.000 0.822 31 A CB -0.178 18.849 19.000 0.046 0.000 1.088 31 A HN 0.350 nan 8.150 nan 0.000 0.495 32 G N 0.838 109.645 108.800 0.011 0.000 2.150 32 G HA2 0.364 4.324 3.960 -0.000 0.000 0.250 32 G HA3 0.364 4.324 3.960 -0.000 0.000 0.250 32 G C 0.373 175.266 174.900 -0.011 0.000 1.179 32 G CA 0.478 45.575 45.100 -0.005 0.000 0.934 32 G HN 0.776 nan 8.290 nan 0.000 0.453 33 T N 1.102 115.645 114.554 -0.018 0.000 2.939 33 T HA 0.227 4.577 4.350 -0.000 0.000 0.319 33 T C 0.210 174.892 174.700 -0.030 0.000 1.082 33 T CA 0.330 62.415 62.100 -0.025 0.000 1.133 33 T CB 0.691 69.539 68.868 -0.034 0.000 1.019 33 T HN 0.784 nan 8.240 nan 0.000 0.548 34 C N 5.200 124.480 119.300 -0.033 0.000 2.931 34 C HA 0.772 5.232 4.460 -0.000 0.000 0.370 34 C C -1.263 173.703 174.990 -0.039 0.000 1.071 34 C CA -0.807 58.190 59.018 -0.035 0.000 1.266 34 C CB -0.393 27.328 27.740 -0.032 0.000 1.691 34 C HN 1.013 nan 8.230 nan 0.000 0.511 35 L N 4.106 125.307 121.223 -0.036 0.000 2.600 35 L HA 1.094 5.434 4.340 -0.000 0.000 0.257 35 L C -0.582 176.279 176.870 -0.016 0.000 1.048 35 L CA -0.355 54.462 54.840 -0.038 0.000 0.869 35 L CB 1.836 43.862 42.059 -0.055 0.000 1.482 35 L HN 0.906 nan 8.230 nan 0.000 0.408 36 G N 0.027 108.826 108.800 -0.003 0.000 2.719 36 G HA2 0.814 4.774 3.960 -0.000 0.000 0.298 36 G HA3 0.814 4.774 3.960 -0.000 0.000 0.298 36 G C -1.492 173.425 174.900 0.030 0.000 1.411 36 G CA 0.022 45.137 45.100 0.025 0.000 0.991 36 G HN 1.114 nan 8.290 nan 0.000 0.509 37 I N 0.962 121.550 120.570 0.029 0.000 2.646 37 I HA 0.871 5.041 4.170 -0.000 0.000 0.299 37 I C -0.881 175.256 176.117 0.034 0.000 1.036 37 I CA -1.412 59.904 61.300 0.027 0.000 1.074 37 I CB 1.643 39.646 38.000 0.005 0.000 1.258 37 I HN 0.732 nan 8.210 nan 0.000 0.430 38 L N 4.849 126.094 121.223 0.037 0.000 2.282 38 L HA 0.920 5.260 4.340 -0.000 0.000 0.288 38 L C 0.441 177.305 176.870 -0.011 0.000 1.033 38 L CA 0.002 54.861 54.840 0.031 0.000 0.807 38 L CB 0.901 42.994 42.059 0.057 0.000 1.209 38 L HN 1.215 nan 8.230 nan 0.000 0.423 39 A N 3.978 126.753 122.820 -0.074 0.000 3.444 39 A HA 0.578 4.898 4.320 -0.000 0.000 0.189 39 A C 0.482 177.982 177.584 -0.141 0.000 1.542 39 A CA -0.204 51.766 52.037 -0.112 0.000 0.867 39 A CB 0.487 19.392 19.000 -0.159 0.000 1.712 39 A HN 0.772 nan 8.150 nan 0.000 0.556 40 N N -0.711 117.882 118.700 -0.178 0.000 2.168 40 N HA 0.039 4.779 4.740 -0.000 0.000 0.216 40 N C -0.500 174.872 175.510 -0.230 0.000 1.259 40 N CA 0.710 53.687 53.050 -0.122 0.000 0.902 40 N CB 0.869 39.340 38.487 -0.028 0.000 1.079 40 N HN 0.733 nan 8.380 nan 0.000 0.507 41 D N -0.535 119.637 120.400 -0.380 0.000 2.500 41 D HA 0.245 4.885 4.640 -0.000 0.000 0.217 41 D C 0.786 176.673 176.300 -0.688 0.000 1.159 41 D CA -0.122 53.658 54.000 -0.366 0.000 0.828 41 D CB 1.268 41.980 40.800 -0.148 0.000 1.039 41 D HN 0.092 nan 8.370 nan 0.000 0.512 42 G N -0.512 107.677 108.800 -1.018 0.000 2.430 42 G HA2 0.452 4.412 3.960 -0.000 0.000 0.300 42 G HA3 0.452 4.412 3.960 -0.000 0.000 0.300 42 G C -2.215 172.416 174.900 -0.448 0.000 1.330 42 G CA -0.247 44.381 45.100 -0.787 0.000 0.813 42 G HN 0.277 nan 8.290 nan 0.000 0.487 43 V N 0.313 120.191 119.914 -0.059 0.000 3.048 43 V HA 0.802 4.921 4.120 -0.000 0.000 0.303 43 V C -1.444 174.701 176.094 0.085 0.000 1.214 43 V CA -0.639 61.699 62.300 0.064 0.000 0.984 43 V CB 1.934 33.894 31.823 0.229 0.000 1.054 43 V HN 1.568 nan 8.190 nan 0.000 0.430 44 L N 4.323 125.584 121.223 0.062 0.000 2.322 44 L HA 0.826 5.166 4.340 -0.000 0.000 0.252 44 L C -1.644 175.256 176.870 0.050 0.000 1.055 44 L CA -1.126 53.746 54.840 0.053 0.000 0.849 44 L CB 1.540 43.613 42.059 0.023 0.000 1.446 44 L HN 0.668 nan 8.230 nan 0.000 0.416 45 L N 0.999 122.243 121.223 0.036 0.000 2.436 45 L HA 0.882 5.222 4.340 -0.000 0.000 0.268 45 L C -0.594 176.276 176.870 0.001 0.000 0.974 45 L CA -0.575 54.278 54.840 0.020 0.000 0.826 45 L CB 2.011 44.084 42.059 0.024 0.000 1.291 45 L HN 1.008 nan 8.230 nan 0.000 0.406 46 A N 2.609 125.421 122.820 -0.012 0.000 2.381 46 A HA 0.946 5.266 4.320 -0.000 0.000 0.299 46 A C -1.033 176.533 177.584 -0.031 0.000 1.049 46 A CA -0.310 51.713 52.037 -0.023 0.000 0.715 46 A CB 1.764 20.747 19.000 -0.028 0.000 1.222 46 A HN 0.749 nan 8.150 nan 0.000 0.428 47 A N 1.452 124.251 122.820 -0.035 0.000 2.435 47 A HA 0.719 5.039 4.320 -0.000 0.000 0.304 47 A C -0.307 177.256 177.584 -0.035 0.000 1.064 47 A CA -0.515 51.499 52.037 -0.038 0.000 0.727 47 A CB 0.994 19.966 19.000 -0.047 0.000 1.284 47 A HN 0.844 nan 8.150 nan 0.000 0.415 48 E N 1.542 121.722 120.200 -0.033 0.000 1.795 48 E HA 0.055 4.405 4.350 -0.000 0.000 0.261 48 E C 0.226 176.811 176.600 -0.025 0.000 1.238 48 E CA -0.223 56.160 56.400 -0.028 0.000 1.001 48 E CB -0.106 29.579 29.700 -0.026 0.000 1.065 48 E HN 0.501 nan 8.360 nan 0.000 0.418 49 R N 3.886 124.372 120.500 -0.024 0.000 2.561 49 R HA -0.081 4.259 4.340 -0.000 0.000 0.347 49 R C 0.818 177.111 176.300 -0.012 0.000 0.916 49 R CA 0.188 56.275 56.100 -0.021 0.000 1.063 49 R CB 0.265 30.556 30.300 -0.015 0.000 0.916 49 R HN 0.483 nan 8.270 nan 0.000 0.410 50 R N 2.627 123.120 120.500 -0.012 0.000 2.173 50 R HA -0.062 4.277 4.340 -0.000 0.000 0.208 50 R C 0.998 177.303 176.300 0.008 0.000 1.035 50 R CA 1.221 57.320 56.100 -0.002 0.000 1.004 50 R CB -0.524 29.774 30.300 -0.002 0.000 0.917 50 R HN 0.717 nan 8.270 nan 0.000 0.462 51 N N 1.564 120.265 118.700 0.001 0.000 2.906 51 N HA 0.283 5.023 4.740 -0.000 0.000 0.282 51 N C 0.268 175.802 175.510 0.039 0.000 1.293 51 N CA 0.692 53.748 53.050 0.011 0.000 1.059 51 N CB -1.104 37.376 38.487 -0.011 0.000 1.388 51 N HN 0.191 nan 8.380 nan 0.000 0.533 52 I N 0.839 121.439 120.570 0.049 0.000 2.312 52 I HA 0.706 4.876 4.170 -0.000 0.000 0.291 52 I C 0.118 176.310 176.117 0.125 0.000 1.031 52 I CA -0.737 60.598 61.300 0.059 0.000 1.293 52 I CB 0.049 38.065 38.000 0.026 0.000 1.403 52 I HN 0.786 nan 8.210 nan 0.000 0.484 53 H N 4.310 123.379 119.070 -0.001 0.000 3.057 53 H HA 0.507 5.062 4.556 -0.000 0.000 0.308 53 H C -0.302 175.028 175.328 0.003 0.000 1.276 53 H CA 0.100 56.148 56.048 0.000 0.000 1.325 53 H CB 1.448 31.210 29.762 0.001 0.000 1.963 53 H HN 0.793 nan 8.280 nan 0.000 0.524 54 K N 3.678 124.066 120.400 -0.019 0.000 3.006 54 K HA 0.470 4.790 4.320 -0.000 0.000 0.262 54 K C 0.530 177.279 176.600 0.249 0.000 1.289 54 K CA 0.355 56.690 56.287 0.080 0.000 1.245 54 K CB -0.736 31.725 32.500 -0.064 0.000 1.614 54 K HN 0.512 nan 8.250 nan 0.000 0.322 55 L N -1.279 120.146 121.223 0.336 0.000 3.705 55 L HA 0.198 4.538 4.340 -0.000 0.000 0.382 55 L C 0.099 177.009 176.870 0.067 0.000 0.971 55 L CA -0.279 54.662 54.840 0.168 0.000 1.566 55 L CB 0.240 42.387 42.059 0.147 0.000 2.300 55 L HN 0.335 nan 8.230 nan 0.000 0.609 56 L N 1.050 122.312 121.223 0.064 0.000 2.483 56 L HA -0.041 4.299 4.340 -0.000 0.000 0.276 56 L C 0.799 177.699 176.870 0.049 0.000 1.213 56 L CA 0.599 55.455 54.840 0.027 0.000 0.843 56 L CB 0.408 42.485 42.059 0.030 0.000 1.107 56 L HN 0.097 nan 8.230 nan 0.000 0.487 57 D N -0.101 120.329 120.400 0.049 0.000 2.389 57 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 57 D C -0.119 176.229 176.300 0.079 0.000 1.055 57 D CA -0.120 53.915 54.000 0.057 0.000 0.856 57 D CB 0.411 41.243 40.800 0.053 0.000 0.957 57 D HN 0.408 nan 8.370 nan 0.000 0.509 58 E N 0.200 120.458 120.200 0.097 0.000 0.669 58 E HA -0.141 4.209 4.350 -0.000 0.000 0.361 58 E C 0.080 176.786 176.600 0.177 0.000 0.875 58 E CA 0.375 56.862 56.400 0.145 0.000 1.363 58 E CB -0.167 29.594 29.700 0.102 0.000 0.339 58 E HN 0.151 nan 8.360 nan 0.000 0.363 59 V N 3.543 123.625 119.914 0.280 0.000 3.121 59 V HA 0.178 4.298 4.120 -0.000 0.000 0.344 59 V C 0.147 176.308 176.094 0.112 0.000 1.390 59 V CA -0.021 62.371 62.300 0.153 0.000 1.177 59 V CB -0.413 31.440 31.823 0.049 0.000 1.163 59 V HN 0.285 nan 8.190 nan 0.000 0.484 60 F N -1.195 118.817 119.950 0.104 0.000 2.483 60 F HA 0.579 5.106 4.527 -0.000 0.000 0.329 60 F C 1.036 176.978 175.800 0.236 0.000 1.064 60 F CA -1.303 56.805 58.000 0.179 0.000 0.986 60 F CB 0.950 40.019 39.000 0.115 0.000 1.218 60 F HN -0.101 nan 8.300 nan 0.000 0.484 61 F N 0.116 120.156 119.950 0.151 0.000 2.192 61 F HA -0.139 4.388 4.527 -0.000 0.000 0.301 61 F C 1.518 177.360 175.800 0.070 0.000 1.079 61 F CA 1.425 59.473 58.000 0.080 0.000 1.303 61 F CB -0.540 38.501 39.000 0.067 0.000 1.024 61 F HN 0.391 nan 8.300 nan 0.000 0.494 62 S N -2.404 113.470 115.700 0.290 0.000 2.800 62 S HA 0.332 4.802 4.470 -0.000 0.000 0.293 62 S C 0.391 175.011 174.600 0.034 0.000 1.209 62 S CA -0.261 58.001 58.200 0.103 0.000 0.884 62 S CB 1.122 64.331 63.200 0.015 0.000 1.244 62 S HN 0.164 nan 8.310 nan 0.000 0.540 63 E N -0.608 119.541 120.200 -0.085 0.000 2.500 63 E HA 0.351 4.701 4.350 -0.000 0.000 0.217 63 E C 0.091 176.544 176.600 -0.245 0.000 0.848 63 E CA 0.014 56.329 56.400 -0.143 0.000 1.217 63 E CB 0.279 29.929 29.700 -0.083 0.000 1.217 63 E HN 0.519 nan 8.360 nan 0.000 0.573 64 K N 0.561 120.783 120.400 -0.296 0.000 2.586 64 K HA 0.288 4.608 4.320 -0.000 0.000 0.198 64 K C -0.420 175.874 176.600 -0.509 0.000 1.170 64 K CA -0.219 55.836 56.287 -0.386 0.000 1.069 64 K CB 1.776 34.171 32.500 -0.174 0.000 0.944 64 K HN -0.018 nan 8.250 nan 0.000 0.572 65 I N 1.748 122.024 120.570 -0.490 0.000 2.354 65 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 65 I C -0.542 175.335 176.117 -0.399 0.000 0.989 65 I CA -0.594 60.516 61.300 -0.317 0.000 1.188 65 I CB 0.428 38.367 38.000 -0.100 0.000 1.342 65 I HN 0.035 nan 8.210 nan 0.000 0.457 66 Y N 4.324 124.635 120.300 0.019 0.000 2.409 66 Y HA 0.372 4.922 4.550 -0.000 0.000 0.343 66 Y C 0.398 176.313 175.900 0.024 0.000 0.973 66 Y CA -0.907 57.201 58.100 0.014 0.000 1.064 66 Y CB 2.346 40.802 38.460 -0.007 0.000 1.207 66 Y HN 0.407 nan 8.280 nan 0.000 0.452 67 K N 4.247 124.760 120.400 0.189 0.000 2.262 67 K HA 0.413 4.733 4.320 -0.000 0.000 0.282 67 K C -0.549 176.110 176.600 0.097 0.000 1.066 67 K CA -0.094 56.261 56.287 0.114 0.000 0.901 67 K CB 0.491 33.023 32.500 0.054 0.000 1.089 67 K HN 0.821 nan 8.250 nan 0.000 0.476 68 L N 2.453 123.735 121.223 0.099 0.000 2.496 68 L HA 0.171 4.511 4.340 -0.000 0.000 0.189 68 L C 1.250 178.154 176.870 0.057 0.000 1.308 68 L CA -0.374 54.509 54.840 0.071 0.000 0.912 68 L CB -0.746 41.368 42.059 0.091 0.000 1.148 68 L HN 0.619 nan 8.230 nan 0.000 0.537 69 N N -0.113 118.625 118.700 0.064 0.000 2.292 69 N HA -0.079 4.661 4.740 -0.000 0.000 0.278 69 N C 0.737 176.288 175.510 0.067 0.000 1.289 69 N CA 0.443 53.526 53.050 0.056 0.000 0.934 69 N CB 0.370 38.888 38.487 0.052 0.000 1.069 69 N HN 0.187 nan 8.380 nan 0.000 0.513 70 E N -1.313 118.930 120.200 0.072 0.000 2.431 70 E HA 0.032 4.382 4.350 -0.000 0.000 0.200 70 E C -0.385 176.270 176.600 0.093 0.000 0.995 70 E CA 0.282 56.727 56.400 0.074 0.000 0.915 70 E CB 0.270 30.011 29.700 0.068 0.000 0.930 70 E HN 0.478 nan 8.360 nan 0.000 0.496 71 D N -0.225 120.242 120.400 0.111 0.000 2.395 71 D HA 0.182 4.822 4.640 -0.000 0.000 0.213 71 D C 0.170 176.561 176.300 0.152 0.000 1.110 71 D CA 0.316 54.408 54.000 0.153 0.000 0.835 71 D CB 0.710 41.632 40.800 0.204 0.000 0.965 71 D HN 0.140 nan 8.370 nan 0.000 0.505 72 M N 0.086 119.763 119.600 0.128 0.000 2.575 72 M HA 0.673 5.153 4.480 -0.000 0.000 0.284 72 M C -1.320 175.066 176.300 0.144 0.000 1.253 72 M CA -0.799 54.589 55.300 0.146 0.000 0.861 72 M CB 3.216 35.895 32.600 0.132 0.000 1.733 72 M HN -0.149 nan 8.290 nan 0.000 0.462 73 A N 0.876 123.797 122.820 0.168 0.000 2.609 73 A HA 0.940 5.260 4.320 -0.000 0.000 0.291 73 A C -1.388 176.292 177.584 0.160 0.000 1.096 73 A CA -0.667 51.464 52.037 0.156 0.000 0.684 73 A CB 1.323 20.404 19.000 0.134 0.000 1.282 73 A HN 1.263 nan 8.150 nan 0.000 0.412 74 C N -1.007 118.372 119.300 0.131 0.000 3.320 74 C HA 0.965 5.425 4.460 -0.000 0.000 0.335 74 C C -0.385 174.626 174.990 0.035 0.000 1.430 74 C CA -0.244 58.798 59.018 0.040 0.000 1.271 74 C CB 1.047 28.735 27.740 -0.086 0.000 1.609 74 C HN 1.707 nan 8.230 nan 0.000 0.457 75 S N -0.423 115.249 115.700 -0.045 0.000 2.595 75 S HA 0.899 5.369 4.470 -0.000 0.000 0.281 75 S C -1.174 173.405 174.600 -0.034 0.000 1.117 75 S CA -0.332 57.845 58.200 -0.038 0.000 0.873 75 S CB 1.726 64.890 63.200 -0.060 0.000 1.108 75 S HN 1.234 nan 8.310 nan 0.000 0.477 76 V N 1.291 121.211 119.914 0.010 0.000 2.960 76 V HA 0.967 5.087 4.120 -0.000 0.000 0.315 76 V C -0.353 175.745 176.094 0.008 0.000 1.087 76 V CA -0.783 61.529 62.300 0.022 0.000 0.982 76 V CB 1.726 33.613 31.823 0.105 0.000 1.039 76 V HN 1.086 nan 8.190 nan 0.000 0.437 77 A N 1.219 124.046 122.820 0.012 0.000 2.457 77 A HA 0.949 5.269 4.320 -0.000 0.000 0.283 77 A C 0.078 177.679 177.584 0.029 0.000 1.166 77 A CA 0.287 52.334 52.037 0.016 0.000 0.740 77 A CB 1.055 20.062 19.000 0.012 0.000 1.181 77 A HN 1.951 nan 8.150 nan 0.000 0.446 78 G N 0.822 109.640 108.800 0.031 0.000 2.366 78 G HA2 0.339 4.299 3.960 -0.000 0.000 0.190 78 G HA3 0.339 4.299 3.960 -0.000 0.000 0.190 78 G C -1.322 173.597 174.900 0.032 0.000 1.299 78 G CA -0.441 44.680 45.100 0.035 0.000 1.056 78 G HN 0.826 nan 8.290 nan 0.000 0.468 79 I N 2.318 122.908 120.570 0.034 0.000 2.421 79 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 79 I C 2.224 178.359 176.117 0.031 0.000 1.089 79 I CA 0.878 62.196 61.300 0.030 0.000 1.354 79 I CB 1.046 39.066 38.000 0.032 0.000 1.413 79 I HN 0.776 nan 8.210 nan 0.000 0.513 80 T N 1.682 116.251 114.554 0.025 0.000 2.684 80 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 80 T C 1.963 176.675 174.700 0.019 0.000 1.036 80 T CA 1.607 63.725 62.100 0.030 0.000 1.148 80 T CB -0.511 68.366 68.868 0.016 0.000 0.863 80 T HN 0.644 nan 8.240 nan 0.000 0.436 81 S N 1.893 117.601 115.700 0.013 0.000 2.359 81 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 81 S C 1.812 176.422 174.600 0.018 0.000 1.035 81 S CA 1.596 59.802 58.200 0.009 0.000 1.018 81 S CB -1.089 62.118 63.200 0.012 0.000 0.876 81 S HN 0.506 nan 8.310 nan 0.000 0.448 82 D N 2.266 122.694 120.400 0.046 0.000 2.149 82 D HA 0.040 4.680 4.640 -0.000 0.000 0.198 82 D C 2.192 178.497 176.300 0.008 0.000 0.990 82 D CA 1.463 55.526 54.000 0.105 0.000 0.839 82 D CB -0.549 40.337 40.800 0.144 0.000 0.948 82 D HN 0.575 nan 8.370 nan 0.000 0.460 83 A N 0.577 123.385 122.820 -0.021 0.000 1.898 83 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 83 A C 1.940 179.410 177.584 -0.190 0.000 1.181 83 A CA 1.170 53.157 52.037 -0.084 0.000 0.620 83 A CB -0.440 18.564 19.000 0.007 0.000 0.819 83 A HN 0.151 nan 8.150 nan 0.000 0.442 84 N N 0.292 118.904 118.700 -0.146 0.000 2.272 84 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 84 N C 1.658 177.060 175.510 -0.180 0.000 1.014 84 N CA 1.525 54.456 53.050 -0.199 0.000 0.870 84 N CB -0.414 38.018 38.487 -0.091 0.000 0.975 84 N HN 0.305 nan 8.380 nan 0.000 0.433 85 V N 1.503 121.338 119.914 -0.132 0.000 2.323 85 V HA -0.093 4.026 4.120 -0.000 0.000 0.244 85 V C 2.347 178.307 176.094 -0.224 0.000 1.041 85 V CA 1.023 63.250 62.300 -0.121 0.000 1.025 85 V CB -0.368 31.440 31.823 -0.024 0.000 0.656 85 V HN 0.207 nan 8.190 nan 0.000 0.451 86 L N 0.499 121.522 121.223 -0.334 0.000 2.275 86 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 86 L C 2.658 179.382 176.870 -0.243 0.000 1.119 86 L CA 1.791 56.404 54.840 -0.377 0.000 0.790 86 L CB -0.934 40.854 42.059 -0.451 0.000 0.919 86 L HN 0.597 nan 8.230 nan 0.000 0.443 87 T N -3.844 110.548 114.554 -0.270 0.000 2.809 87 T HA -0.133 4.217 4.350 -0.000 0.000 0.260 87 T C 1.824 176.411 174.700 -0.189 0.000 1.039 87 T CA 0.837 62.776 62.100 -0.268 0.000 1.141 87 T CB -0.404 68.131 68.868 -0.555 0.000 0.869 87 T HN 0.160 nan 8.240 nan 0.000 0.437 88 N N 1.912 120.500 118.700 -0.187 0.000 2.037 88 N HA -0.217 4.523 4.740 -0.000 0.000 0.196 88 N C 1.949 177.410 175.510 -0.082 0.000 1.034 88 N CA 2.186 55.168 53.050 -0.113 0.000 0.861 88 N CB -0.483 37.950 38.487 -0.090 0.000 1.039 88 N HN 0.502 nan 8.380 nan 0.000 0.427 89 E N 0.635 120.778 120.200 -0.095 0.000 2.153 89 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 89 E C 2.268 178.830 176.600 -0.062 0.000 0.988 89 E CA 0.716 57.073 56.400 -0.071 0.000 0.811 89 E CB -0.414 29.231 29.700 -0.091 0.000 0.746 89 E HN 0.441 nan 8.360 nan 0.000 0.466 90 L N -0.235 120.944 121.223 -0.074 0.000 2.056 90 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 90 L C 2.624 179.478 176.870 -0.027 0.000 1.078 90 L CA 1.428 56.241 54.840 -0.045 0.000 0.749 90 L CB -0.230 41.822 42.059 -0.012 0.000 0.901 90 L HN 0.101 nan 8.230 nan 0.000 0.433 91 R N -0.327 120.155 120.500 -0.029 0.000 2.081 91 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 91 R C 2.261 178.561 176.300 -0.000 0.000 1.131 91 R CA 1.239 57.333 56.100 -0.010 0.000 0.960 91 R CB -0.433 29.857 30.300 -0.018 0.000 0.856 91 R HN 0.296 nan 8.270 nan 0.000 0.436 92 L N 0.423 121.642 121.223 -0.007 0.000 2.017 92 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 92 L C 2.347 179.228 176.870 0.019 0.000 1.073 92 L CA 1.304 56.148 54.840 0.005 0.000 0.745 92 L CB -0.347 41.712 42.059 -0.000 0.000 0.894 92 L HN 0.191 nan 8.230 nan 0.000 0.432 93 I N -0.395 120.180 120.570 0.008 0.000 2.361 93 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 93 I C 2.718 178.866 176.117 0.051 0.000 1.133 93 I CA 0.987 62.301 61.300 0.022 0.000 1.413 93 I CB -0.489 37.503 38.000 -0.015 0.000 1.073 93 I HN 0.230 nan 8.210 nan 0.000 0.424 94 A N 0.292 123.130 122.820 0.030 0.000 1.855 94 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 94 A C 2.298 179.946 177.584 0.106 0.000 1.191 94 A CA 1.215 53.278 52.037 0.043 0.000 0.613 94 A CB -0.450 18.561 19.000 0.019 0.000 0.829 94 A HN 0.327 nan 8.150 nan 0.000 0.442 95 Q N -0.252 119.595 119.800 0.078 0.000 2.124 95 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 95 Q C 2.204 178.259 176.000 0.091 0.000 0.977 95 Q CA 1.385 57.236 55.803 0.080 0.000 0.850 95 Q CB -0.365 28.401 28.738 0.047 0.000 0.901 95 Q HN 0.681 nan 8.270 nan 0.000 0.429 96 R N -0.677 119.875 120.500 0.088 0.000 2.096 96 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 96 R C 2.149 178.514 176.300 0.109 0.000 1.127 96 R CA 1.347 57.489 56.100 0.070 0.000 0.968 96 R CB -0.367 29.969 30.300 0.060 0.000 0.861 96 R HN 0.275 nan 8.270 nan 0.000 0.440 97 Y N 1.131 121.473 120.300 0.071 0.000 2.163 97 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 97 Y C 2.130 178.138 175.900 0.180 0.000 1.136 97 Y CA 1.332 59.533 58.100 0.168 0.000 1.147 97 Y CB -0.156 38.379 38.460 0.125 0.000 0.987 97 Y HN 0.002 nan 8.280 nan 0.000 0.509 98 L N 0.026 121.450 121.223 0.336 0.000 2.042 98 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 98 L C 2.159 179.083 176.870 0.091 0.000 1.076 98 L CA 1.715 56.691 54.840 0.226 0.000 0.749 98 L CB -1.185 40.973 42.059 0.165 0.000 0.893 98 L HN 0.430 nan 8.230 nan 0.000 0.432 99 L N -0.233 121.016 121.223 0.043 0.000 1.976 99 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 99 L C 2.610 179.427 176.870 -0.088 0.000 1.071 99 L CA 2.401 57.232 54.840 -0.015 0.000 0.746 99 L CB -1.085 40.962 42.059 -0.020 0.000 0.890 99 L HN 0.598 nan 8.230 nan 0.000 0.432 100 Q N -1.898 117.797 119.800 -0.174 0.000 2.084 100 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 100 Q C 1.693 177.379 176.000 -0.523 0.000 0.978 100 Q CA 2.295 57.862 55.803 -0.393 0.000 0.844 100 Q CB -0.201 28.196 28.738 -0.568 0.000 0.898 100 Q HN 0.702 nan 8.270 nan 0.000 0.426 101 Y N -1.083 119.052 120.300 -0.276 0.000 2.442 101 Y HA 0.188 4.738 4.550 -0.000 0.000 0.250 101 Y C 0.241 176.082 175.900 -0.099 0.000 1.113 101 Y CA -0.310 57.642 58.100 -0.246 0.000 1.273 101 Y CB 0.968 39.146 38.460 -0.470 0.000 1.138 101 Y HN -0.008 nan 8.280 nan 0.000 0.522 102 Q N 1.246 121.092 119.800 0.078 0.000 2.487 102 Q HA -0.223 4.117 4.340 -0.000 0.000 0.279 102 Q C -0.514 175.559 176.000 0.121 0.000 1.228 102 Q CA 1.482 57.334 55.803 0.081 0.000 0.873 102 Q CB -2.073 26.691 28.738 0.045 0.000 1.260 102 Q HN 0.825 nan 8.270 nan 0.000 0.471 103 E N -2.145 118.171 120.200 0.192 0.000 2.363 103 E HA 0.618 4.968 4.350 -0.000 0.000 0.281 103 E C -2.940 173.831 176.600 0.285 0.000 0.953 103 E CA -2.349 54.171 56.400 0.201 0.000 0.778 103 E CB 1.929 31.736 29.700 0.178 0.000 1.220 103 E HN -0.239 nan 8.360 nan 0.000 0.431 104 P HA -0.013 nan 4.420 nan 0.000 0.264 104 P C -0.261 177.019 177.300 -0.033 0.000 1.183 104 P CA 0.072 63.231 63.100 0.100 0.000 0.763 104 P CB 0.352 32.095 31.700 0.070 0.000 0.807 105 I N 5.150 125.568 120.570 -0.254 0.000 2.533 105 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 105 I C -2.137 173.653 176.117 -0.545 0.000 1.109 105 I CA -2.322 58.428 61.300 -0.917 0.000 1.412 105 I CB 0.683 38.200 38.000 -0.806 0.000 1.396 105 I HN 0.244 nan 8.210 nan 0.000 0.543 106 P HA -0.009 nan 4.420 nan 0.000 0.260 106 P C 0.571 177.711 177.300 -0.267 0.000 1.185 106 P CA -0.073 62.857 63.100 -0.284 0.000 0.763 106 P CB 0.404 31.941 31.700 -0.272 0.000 0.776 107 C N 3.255 122.460 119.300 -0.158 0.000 2.318 107 C HA -0.242 4.218 4.460 -0.000 0.000 0.272 107 C C 2.455 177.226 174.990 -0.366 0.000 1.156 107 C CA 1.470 60.400 59.018 -0.146 0.000 1.783 107 C CB -1.359 26.416 27.740 0.058 0.000 2.023 107 C HN 0.718 nan 8.230 nan 0.000 0.437 108 E N -0.172 119.789 120.200 -0.399 0.000 2.097 108 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 108 E C 2.199 178.446 176.600 -0.588 0.000 1.000 108 E CA 1.465 57.434 56.400 -0.718 0.000 0.804 108 E CB -0.251 29.243 29.700 -0.344 0.000 0.740 108 E HN 0.677 nan 8.360 nan 0.000 0.454 109 Q N -0.151 119.410 119.800 -0.398 0.000 2.135 109 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 109 Q C 2.292 178.072 176.000 -0.367 0.000 0.981 109 Q CA 1.145 56.739 55.803 -0.347 0.000 0.856 109 Q CB -0.108 28.448 28.738 -0.303 0.000 0.902 109 Q HN 0.286 nan 8.270 nan 0.000 0.425 110 L N -0.163 120.825 121.223 -0.391 0.000 2.275 110 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 110 L C 1.800 178.406 176.870 -0.441 0.000 1.119 110 L CA 1.173 55.812 54.840 -0.336 0.000 0.790 110 L CB -0.033 41.863 42.059 -0.272 0.000 0.919 110 L HN -0.038 nan 8.230 nan 0.000 0.443 111 V N -0.824 118.697 119.914 -0.655 0.000 2.379 111 V HA -0.181 3.939 4.120 -0.000 0.000 0.243 111 V C 2.594 178.240 176.094 -0.746 0.000 1.035 111 V CA 1.709 63.490 62.300 -0.865 0.000 1.035 111 V CB -1.012 30.102 31.823 -1.180 0.000 0.673 111 V HN 0.656 nan 8.190 nan 0.000 0.457 112 T N -0.388 113.699 114.554 -0.778 0.000 2.803 112 T HA -0.185 4.164 4.350 -0.000 0.000 0.269 112 T C 1.913 176.426 174.700 -0.313 0.000 1.052 112 T CA 1.541 63.291 62.100 -0.583 0.000 1.136 112 T CB -0.530 68.098 68.868 -0.401 0.000 0.864 112 T HN 0.456 nan 8.240 nan 0.000 0.467 113 A N 2.042 124.696 122.820 -0.277 0.000 1.841 113 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 113 A C 2.317 179.820 177.584 -0.136 0.000 1.199 113 A CA 1.688 53.629 52.037 -0.160 0.000 0.621 113 A CB -1.157 17.761 19.000 -0.136 0.000 0.835 113 A HN 0.462 nan 8.150 nan 0.000 0.445 114 L N -0.387 120.731 121.223 -0.175 0.000 2.261 114 L HA -0.158 4.182 4.340 -0.000 0.000 0.216 114 L C 2.313 179.124 176.870 -0.099 0.000 1.114 114 L CA 1.778 56.540 54.840 -0.130 0.000 0.777 114 L CB -0.693 41.289 42.059 -0.129 0.000 0.910 114 L HN 0.496 nan 8.230 nan 0.000 0.440 115 C N -0.546 118.677 119.300 -0.129 0.000 2.457 115 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 115 C C 2.206 177.197 174.990 0.001 0.000 1.309 115 C CA 0.574 59.560 59.018 -0.053 0.000 1.735 115 C CB -0.914 26.778 27.740 -0.081 0.000 1.992 115 C HN 0.553 nan 8.230 nan 0.000 0.493 116 D N 0.954 121.344 120.400 -0.016 0.000 2.218 116 D HA -0.061 4.578 4.640 -0.000 0.000 0.204 116 D C 1.850 178.185 176.300 0.058 0.000 0.976 116 D CA 0.984 55.000 54.000 0.026 0.000 0.853 116 D CB -0.243 40.567 40.800 0.016 0.000 0.939 116 D HN 0.466 nan 8.370 nan 0.000 0.481 117 I N 0.399 121.005 120.570 0.061 0.000 2.286 117 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 117 I C 2.113 178.376 176.117 0.242 0.000 1.104 117 I CA 0.934 62.316 61.300 0.137 0.000 1.397 117 I CB -0.047 38.018 38.000 0.109 0.000 1.072 117 I HN -0.066 nan 8.210 nan 0.000 0.417 118 K N 0.224 120.724 120.400 0.166 0.000 2.097 118 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 118 K C 2.171 178.870 176.600 0.165 0.000 1.050 118 K CA 0.858 57.279 56.287 0.224 0.000 0.938 118 K CB -0.218 32.365 32.500 0.138 0.000 0.718 118 K HN 0.228 nan 8.250 nan 0.000 0.442 119 Q N 1.381 121.240 119.800 0.098 0.000 2.096 119 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 119 Q C 1.936 177.928 176.000 -0.013 0.000 0.982 119 Q CA 2.004 57.839 55.803 0.053 0.000 0.850 119 Q CB -0.160 28.614 28.738 0.060 0.000 0.901 119 Q HN 0.296 nan 8.270 nan 0.000 0.422 120 A N -0.271 122.519 122.820 -0.050 0.000 1.877 120 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 120 A C 1.842 179.072 177.584 -0.590 0.000 1.186 120 A CA 1.346 53.163 52.037 -0.368 0.000 0.620 120 A CB -1.148 17.643 19.000 -0.349 0.000 0.822 120 A HN 0.485 nan 8.150 nan 0.000 0.443 121 Y N 0.945 121.038 120.300 -0.345 0.000 2.651 121 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 121 Y C 2.664 178.403 175.900 -0.267 0.000 1.151 121 Y CA 1.606 59.520 58.100 -0.310 0.000 1.362 121 Y CB -0.233 38.113 38.460 -0.190 0.000 0.973 121 Y HN 0.547 nan 8.280 nan 0.000 0.561 122 T N -4.610 109.876 114.554 -0.114 0.000 3.001 122 T HA 0.044 4.394 4.350 -0.000 0.000 0.251 122 T C 1.474 176.072 174.700 -0.170 0.000 1.040 122 T CA 0.216 62.246 62.100 -0.118 0.000 0.985 122 T CB 0.250 69.073 68.868 -0.075 0.000 1.011 122 T HN 0.345 nan 8.240 nan 0.000 0.509 123 Q N -0.045 119.638 119.800 -0.195 0.000 2.402 123 Q HA 0.373 4.713 4.340 -0.000 0.000 0.231 123 Q C -0.261 175.773 176.000 0.056 0.000 0.888 123 Q CA 0.076 55.836 55.803 -0.071 0.000 0.938 123 Q CB 0.504 29.284 28.738 0.070 0.000 1.086 123 Q HN 0.713 nan 8.270 nan 0.000 0.543 124 F N -4.774 115.118 119.950 -0.098 0.000 2.711 124 F HA 0.682 5.209 4.527 -0.000 0.000 0.313 124 F C 0.439 176.155 175.800 -0.140 0.000 1.141 124 F CA -0.381 57.556 58.000 -0.104 0.000 0.941 124 F CB 0.735 39.682 39.000 -0.088 0.000 1.349 124 F HN -0.064 nan 8.300 nan 0.000 0.464 125 G N -0.357 108.520 108.800 0.128 0.000 2.259 125 G HA2 0.223 4.183 3.960 -0.000 0.000 0.217 125 G HA3 0.223 4.183 3.960 -0.000 0.000 0.217 125 G C 1.393 176.269 174.900 -0.040 0.000 1.001 125 G CA 0.566 45.660 45.100 -0.010 0.000 0.627 125 G HN 2.585 nan 8.290 nan 0.000 0.501 126 G N -0.117 108.661 108.800 -0.038 0.000 2.166 126 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 126 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 126 G C 0.449 175.330 174.900 -0.030 0.000 0.986 126 G CA 1.586 46.671 45.100 -0.025 0.000 0.683 126 G HN 0.970 nan 8.290 nan 0.000 0.527 127 K N 0.269 120.639 120.400 -0.049 0.000 2.087 127 K HA 0.466 4.785 4.320 -0.000 0.000 0.255 127 K C 0.960 177.551 176.600 -0.014 0.000 0.988 127 K CA -0.710 55.568 56.287 -0.015 0.000 0.915 127 K CB 1.028 33.548 32.500 0.032 0.000 1.043 127 K HN 0.665 nan 8.250 nan 0.000 0.457 128 R N 1.131 121.605 120.500 -0.043 0.000 2.490 128 R HA 0.318 4.658 4.340 -0.000 0.000 0.278 128 R C -2.122 174.080 176.300 -0.163 0.000 1.069 128 R CA -1.283 54.769 56.100 -0.079 0.000 1.080 128 R CB -0.101 30.151 30.300 -0.080 0.000 1.030 128 R HN 0.308 nan 8.270 nan 0.000 0.491 129 P HA 0.040 nan 4.420 nan 0.000 0.275 129 P C -0.871 176.238 177.300 -0.320 0.000 1.266 129 P CA -0.308 62.671 63.100 -0.201 0.000 0.793 129 P CB 0.419 32.093 31.700 -0.042 0.000 1.074 130 F N -1.032 118.812 119.950 -0.178 0.000 2.399 130 F HA 0.369 4.896 4.527 -0.000 0.000 0.342 130 F C 1.754 177.510 175.800 -0.073 0.000 1.106 130 F CA 0.147 58.053 58.000 -0.156 0.000 1.196 130 F CB 0.215 39.101 39.000 -0.190 0.000 1.163 130 F HN 0.291 nan 8.300 nan 0.000 0.547 131 G N 2.403 111.271 108.800 0.114 0.000 3.506 131 G HA2 0.482 4.441 3.960 -0.000 0.000 0.268 131 G HA3 0.482 4.441 3.960 -0.000 0.000 0.268 131 G C -1.025 173.922 174.900 0.078 0.000 0.959 131 G CA -0.146 44.999 45.100 0.074 0.000 1.823 131 G HN 0.430 nan 8.290 nan 0.000 0.615 132 V N -0.087 119.881 119.914 0.090 0.000 3.012 132 V HA 0.664 4.784 4.120 -0.000 0.000 0.307 132 V C -0.443 175.687 176.094 0.059 0.000 1.166 132 V CA -0.762 61.574 62.300 0.059 0.000 0.974 132 V CB 2.428 34.269 31.823 0.030 0.000 1.040 132 V HN 0.338 nan 8.190 nan 0.000 0.428 133 S N 3.156 118.884 115.700 0.046 0.000 2.538 133 S HA 0.891 5.361 4.470 -0.000 0.000 0.288 133 S C -1.237 173.373 174.600 0.016 0.000 1.108 133 S CA -0.425 57.811 58.200 0.060 0.000 0.971 133 S CB 1.439 64.678 63.200 0.065 0.000 1.041 133 S HN 0.472 nan 8.310 nan 0.000 0.483 134 L N 2.828 124.052 121.223 0.002 0.000 2.354 134 L HA 0.664 5.004 4.340 -0.000 0.000 0.264 134 L C -0.981 175.744 176.870 -0.241 0.000 1.008 134 L CA -0.502 54.225 54.840 -0.188 0.000 0.819 134 L CB 1.262 43.063 42.059 -0.429 0.000 1.339 134 L HN 0.456 nan 8.230 nan 0.000 0.420 135 L N 2.137 123.180 121.223 -0.299 0.000 2.313 135 L HA 0.541 4.881 4.340 -0.000 0.000 0.283 135 L C -1.341 175.376 176.870 -0.256 0.000 1.013 135 L CA -0.543 54.222 54.840 -0.125 0.000 0.816 135 L CB 1.179 43.226 42.059 -0.019 0.000 1.236 135 L HN 0.467 nan 8.230 nan 0.000 0.419 136 Y N 4.164 124.587 120.300 0.205 0.000 2.364 136 Y HA 0.668 5.218 4.550 -0.000 0.000 0.340 136 Y C 0.133 176.173 175.900 0.234 0.000 0.975 136 Y CA -0.959 57.266 58.100 0.209 0.000 1.089 136 Y CB 1.702 40.297 38.460 0.226 0.000 1.192 136 Y HN 0.367 nan 8.280 nan 0.000 0.454 137 I N 0.077 120.845 120.570 0.330 0.000 2.647 137 I HA 1.099 5.269 4.170 -0.000 0.000 0.295 137 I C -0.181 176.103 176.117 0.280 0.000 1.078 137 I CA -0.676 60.795 61.300 0.284 0.000 1.048 137 I CB 2.447 40.578 38.000 0.217 0.000 1.239 137 I HN 0.707 nan 8.210 nan 0.000 0.421 138 G N 3.207 112.182 108.800 0.292 0.000 2.428 138 G HA2 0.426 4.386 3.960 -0.000 0.000 0.304 138 G HA3 0.426 4.386 3.960 -0.000 0.000 0.304 138 G C -2.953 172.095 174.900 0.247 0.000 1.303 138 G CA -0.756 44.498 45.100 0.257 0.000 0.825 138 G HN 0.878 nan 8.290 nan 0.000 0.484 139 W N 1.266 122.539 121.300 -0.046 0.000 2.998 139 W HA 0.615 5.275 4.660 -0.000 0.000 0.335 139 W C -1.621 174.830 176.519 -0.114 0.000 1.110 139 W CA -0.480 56.740 57.345 -0.208 0.000 1.230 139 W CB 2.074 31.255 29.460 -0.464 0.000 1.405 139 W HN 0.868 nan 8.180 nan 0.000 0.493 140 D N 2.858 122.656 120.400 -1.004 0.000 2.927 140 D HA 0.164 4.804 4.640 -0.000 0.000 0.219 140 D C -0.102 175.426 176.300 -1.286 0.000 1.248 140 D CA -0.827 52.624 54.000 -0.915 0.000 0.861 140 D CB 1.606 42.205 40.800 -0.335 0.000 1.677 140 D HN 0.468 nan 8.370 nan 0.000 0.511 141 K N 0.930 120.618 120.400 -1.188 0.000 2.703 141 K HA -0.189 4.131 4.320 -0.000 0.000 0.198 141 K C -0.014 176.103 176.600 -0.805 0.000 1.017 141 K CA 0.927 56.687 56.287 -0.878 0.000 0.961 141 K CB -0.468 31.719 32.500 -0.521 0.000 0.793 141 K HN 0.479 nan 8.250 nan 0.000 0.489 142 H N -1.205 117.500 119.070 -0.607 0.000 2.657 142 H HA 0.102 4.658 4.556 -0.000 0.000 0.262 142 H C 0.132 174.884 175.328 -0.960 0.000 0.965 142 H CA 0.612 56.219 56.048 -0.736 0.000 1.184 142 H CB 0.579 29.885 29.762 -0.760 0.000 1.443 142 H HN 0.329 nan 8.280 nan 0.000 0.462 143 Y N -0.133 120.080 120.300 -0.145 0.000 2.809 143 Y HA 0.288 4.838 4.550 -0.000 0.000 0.251 143 Y C 1.605 177.405 175.900 -0.167 0.000 1.136 143 Y CA -0.012 58.033 58.100 -0.093 0.000 1.185 143 Y CB 0.954 39.405 38.460 -0.015 0.000 1.260 143 Y HN 0.253 nan 8.280 nan 0.000 0.576 144 G N 1.804 110.370 108.800 -0.389 0.000 2.702 144 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.342 144 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.342 144 G C -0.037 174.682 174.900 -0.302 0.000 1.258 144 G CA 0.680 45.379 45.100 -0.668 0.000 0.990 144 G HN 0.211 nan 8.290 nan 0.000 0.548 145 F N 2.254 122.361 119.950 0.261 0.000 2.443 145 F HA 0.581 5.108 4.527 -0.000 0.000 0.353 145 F C 1.041 176.921 175.800 0.134 0.000 1.101 145 F CA 0.511 58.660 58.000 0.248 0.000 1.226 145 F CB 1.149 40.290 39.000 0.235 0.000 1.140 145 F HN 0.446 nan 8.300 nan 0.000 0.557 146 Q N 2.515 122.487 119.800 0.286 0.000 2.435 146 Q HA 0.623 4.963 4.340 -0.000 0.000 0.282 146 Q C -1.866 174.190 176.000 0.092 0.000 1.020 146 Q CA -1.136 54.730 55.803 0.105 0.000 0.820 146 Q CB 3.162 31.972 28.738 0.119 0.000 1.436 146 Q HN 0.573 nan 8.270 nan 0.000 0.395 147 L N 1.237 122.395 121.223 -0.109 0.000 2.385 147 L HA 0.643 4.983 4.340 -0.000 0.000 0.273 147 L C -2.053 174.725 176.870 -0.154 0.000 0.990 147 L CA -0.186 54.670 54.840 0.026 0.000 0.821 147 L CB 1.288 43.405 42.059 0.097 0.000 1.279 147 L HN 0.622 nan 8.230 nan 0.000 0.412 148 Y N 2.495 122.989 120.300 0.323 0.000 2.576 148 Y HA 0.638 5.188 4.550 -0.000 0.000 0.346 148 Y C -0.551 175.669 175.900 0.532 0.000 1.018 148 Y CA -0.546 57.784 58.100 0.383 0.000 1.050 148 Y CB 2.130 40.762 38.460 0.286 0.000 1.280 148 Y HN 0.618 nan 8.280 nan 0.000 0.474 149 Q N 1.630 121.859 119.800 0.714 0.000 2.372 149 Q HA 0.714 5.054 4.340 -0.000 0.000 0.273 149 Q C -1.668 174.667 176.000 0.559 0.000 1.078 149 Q CA -0.792 55.361 55.803 0.583 0.000 0.806 149 Q CB 2.054 31.143 28.738 0.584 0.000 1.332 149 Q HN 0.740 nan 8.270 nan 0.000 0.435 150 S N 2.326 118.304 115.700 0.464 0.000 2.536 150 S HA 0.592 5.062 4.470 -0.000 0.000 0.287 150 S C -1.163 173.585 174.600 0.246 0.000 1.101 150 S CA -0.914 57.518 58.200 0.387 0.000 0.950 150 S CB 1.804 65.270 63.200 0.444 0.000 1.056 150 S HN 0.591 nan 8.310 nan 0.000 0.481 151 D N 2.356 122.881 120.400 0.209 0.000 2.272 151 D HA 0.406 5.046 4.640 -0.000 0.000 0.247 151 D C -1.817 174.562 176.300 0.131 0.000 0.990 151 D CA -1.944 52.148 54.000 0.153 0.000 0.931 151 D CB 1.597 42.483 40.800 0.143 0.000 1.195 151 D HN 0.317 nan 8.370 nan 0.000 0.477 152 P HA -0.089 nan 4.420 nan 0.000 0.239 152 P C 0.870 178.231 177.300 0.102 0.000 1.184 152 P CA 0.671 63.840 63.100 0.114 0.000 0.760 152 P CB 0.158 31.921 31.700 0.105 0.000 0.884 153 S N -1.556 114.201 115.700 0.096 0.000 2.527 153 S HA 0.251 4.721 4.470 -0.000 0.000 0.222 153 S C 1.601 176.253 174.600 0.088 0.000 0.985 153 S CA 0.556 58.803 58.200 0.078 0.000 0.921 153 S CB -1.076 62.171 63.200 0.078 0.000 0.772 153 S HN 0.274 nan 8.310 nan 0.000 0.529 154 G N 1.201 110.067 108.800 0.109 0.000 2.140 154 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.211 154 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.211 154 G C -0.301 174.687 174.900 0.147 0.000 1.013 154 G CA -0.006 45.161 45.100 0.110 0.000 0.705 154 G HN 0.649 nan 8.290 nan 0.000 0.508 155 N N -0.488 118.313 118.700 0.168 0.000 2.384 155 N HA 0.787 5.527 4.740 -0.000 0.000 0.301 155 N C -0.394 175.291 175.510 0.292 0.000 1.133 155 N CA -0.684 52.483 53.050 0.196 0.000 0.853 155 N CB 1.436 40.001 38.487 0.130 0.000 1.241 155 N HN 0.550 nan 8.380 nan 0.000 0.502 156 Y N -0.806 119.542 120.300 0.080 0.000 2.670 156 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 156 Y C -1.027 174.915 175.900 0.070 0.000 1.185 156 Y CA -0.869 57.299 58.100 0.113 0.000 1.053 156 Y CB 1.198 39.694 38.460 0.061 0.000 1.298 156 Y HN 0.535 nan 8.280 nan 0.000 0.459 157 G N -0.465 108.328 108.800 -0.011 0.000 2.632 157 G HA2 0.497 4.457 3.960 -0.000 0.000 0.292 157 G HA3 0.497 4.457 3.960 -0.000 0.000 0.292 157 G C -1.521 173.263 174.900 -0.192 0.000 1.465 157 G CA -0.422 44.473 45.100 -0.342 0.000 0.824 157 G HN 1.159 nan 8.290 nan 0.000 0.509 158 G N -0.865 107.679 108.800 -0.427 0.000 2.322 158 G HA2 0.540 4.500 3.960 -0.000 0.000 0.309 158 G HA3 0.540 4.500 3.960 -0.000 0.000 0.309 158 G C -1.020 173.489 174.900 -0.651 0.000 1.121 158 G CA -0.526 44.199 45.100 -0.624 0.000 0.886 158 G HN 0.511 nan 8.290 nan 0.000 0.447 159 W N 1.412 122.602 121.300 -0.183 0.000 2.666 159 W HA 0.468 5.128 4.660 -0.000 0.000 0.334 159 W C 1.037 177.502 176.519 -0.090 0.000 1.051 159 W CA -0.995 56.293 57.345 -0.095 0.000 1.224 159 W CB 2.423 31.862 29.460 -0.036 0.000 1.405 159 W HN 0.488 nan 8.180 nan 0.000 0.513 160 K N 1.994 122.514 120.400 0.201 0.000 2.296 160 K HA 0.297 4.617 4.320 -0.000 0.000 0.200 160 K C 0.365 177.036 176.600 0.118 0.000 1.048 160 K CA 0.697 57.049 56.287 0.107 0.000 0.966 160 K CB 0.227 32.776 32.500 0.080 0.000 0.754 160 K HN 0.380 nan 8.250 nan 0.000 0.466 161 A N 0.159 123.081 122.820 0.170 0.000 2.573 161 A HA 0.509 4.829 4.320 -0.000 0.000 0.299 161 A C -0.867 176.708 177.584 -0.015 0.000 1.060 161 A CA -0.600 51.482 52.037 0.075 0.000 0.736 161 A CB 1.686 20.704 19.000 0.031 0.000 1.280 161 A HN -0.059 nan 8.150 nan 0.000 0.401 162 T N -0.490 114.001 114.554 -0.105 0.000 2.700 162 T HA 0.602 4.952 4.350 -0.000 0.000 0.307 162 T C -1.688 172.891 174.700 -0.201 0.000 1.580 162 T CA 0.340 62.255 62.100 -0.307 0.000 0.992 162 T CB 1.008 69.443 68.868 -0.721 0.000 1.577 162 T HN 2.273 nan 8.240 nan 0.000 0.496 163 C N 2.698 121.858 119.300 -0.233 0.000 3.090 163 C HA 0.927 5.387 4.460 -0.000 0.000 0.305 163 C C -1.880 173.034 174.990 -0.126 0.000 1.292 163 C CA -0.524 58.410 59.018 -0.140 0.000 1.482 163 C CB 0.822 28.494 27.740 -0.113 0.000 1.897 163 C HN 0.810 nan 8.230 nan 0.000 0.469 164 I N 3.041 123.568 120.570 -0.072 0.000 2.802 164 I HA 0.745 4.915 4.170 -0.000 0.000 0.298 164 I C 0.596 176.700 176.117 -0.023 0.000 1.176 164 I CA 0.967 62.242 61.300 -0.041 0.000 1.025 164 I CB 1.157 39.146 38.000 -0.018 0.000 1.243 164 I HN 1.302 nan 8.210 nan 0.000 0.424 165 G N 5.175 113.973 108.800 -0.003 0.000 2.416 165 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.203 165 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.203 165 G C -0.450 174.454 174.900 0.007 0.000 1.227 165 G CA -0.500 44.606 45.100 0.009 0.000 1.041 165 G HN 0.715 nan 8.290 nan 0.000 0.546 166 N N 1.815 120.513 118.700 -0.003 0.000 2.412 166 N HA 0.207 4.947 4.740 -0.000 0.000 0.254 166 N C 1.105 176.595 175.510 -0.033 0.000 1.232 166 N CA 1.139 54.174 53.050 -0.024 0.000 0.880 166 N CB -0.107 38.356 38.487 -0.040 0.000 1.076 166 N HN 0.748 nan 8.380 nan 0.000 0.458 167 N N 0.428 119.105 118.700 -0.038 0.000 2.696 167 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 167 N C -0.341 175.146 175.510 -0.040 0.000 1.090 167 N CA 0.834 53.861 53.050 -0.038 0.000 0.716 167 N CB -1.410 37.052 38.487 -0.042 0.000 1.020 167 N HN 0.494 nan 8.380 nan 0.000 0.548 168 S N -1.432 114.246 115.700 -0.036 0.000 2.981 168 S HA 0.312 4.782 4.470 -0.000 0.000 0.235 168 S C 1.340 175.903 174.600 -0.061 0.000 0.983 168 S CA 0.565 58.734 58.200 -0.052 0.000 1.051 168 S CB -0.046 63.128 63.200 -0.044 0.000 0.814 168 S HN 0.547 nan 8.310 nan 0.000 0.518 169 A N 0.122 122.913 122.820 -0.049 0.000 1.975 169 A HA 0.679 4.999 4.320 -0.000 0.000 0.197 169 A C 2.058 179.614 177.584 -0.046 0.000 1.537 169 A CA 0.585 52.594 52.037 -0.047 0.000 0.972 169 A CB -0.982 18.001 19.000 -0.028 0.000 1.019 169 A HN 0.623 nan 8.150 nan 0.000 0.488 170 A N 0.249 123.045 122.820 -0.041 0.000 2.015 170 A HA 0.309 4.629 4.320 -0.000 0.000 0.219 170 A C 2.298 179.855 177.584 -0.044 0.000 1.163 170 A CA 1.854 53.869 52.037 -0.037 0.000 0.646 170 A CB -0.695 18.285 19.000 -0.032 0.000 0.806 170 A HN 1.024 nan 8.150 nan 0.000 0.448 171 A N -0.461 122.325 122.820 -0.055 0.000 1.897 171 A HA 0.110 4.430 4.320 -0.000 0.000 0.215 171 A C 2.184 179.722 177.584 -0.076 0.000 1.181 171 A CA 1.531 53.530 52.037 -0.064 0.000 0.620 171 A CB -0.808 18.149 19.000 -0.071 0.000 0.821 171 A HN 0.292 nan 8.150 nan 0.000 0.443 172 V N 1.068 120.926 119.914 -0.093 0.000 2.216 172 V HA -0.289 3.831 4.120 -0.000 0.000 0.242 172 V C 2.990 179.038 176.094 -0.076 0.000 1.042 172 V CA 2.592 64.823 62.300 -0.115 0.000 0.991 172 V CB -1.319 30.419 31.823 -0.142 0.000 0.633 172 V HN 0.800 nan 8.190 nan 0.000 0.449 173 S N 0.177 115.843 115.700 -0.057 0.000 2.399 173 S HA -0.431 4.039 4.470 -0.000 0.000 0.235 173 S C 2.001 176.584 174.600 -0.028 0.000 1.063 173 S CA 2.647 60.827 58.200 -0.034 0.000 1.070 173 S CB -0.881 62.304 63.200 -0.026 0.000 0.904 173 S HN 0.527 nan 8.310 nan 0.000 0.456 174 M N 1.284 120.865 119.600 -0.031 0.000 2.065 174 M HA -0.066 4.414 4.480 -0.000 0.000 0.259 174 M C 2.199 178.486 176.300 -0.022 0.000 1.071 174 M CA 1.898 57.184 55.300 -0.024 0.000 1.109 174 M CB -0.369 32.214 32.600 -0.028 0.000 1.313 174 M HN 0.379 nan 8.290 nan 0.000 0.408 175 L N -0.058 121.145 121.223 -0.033 0.000 2.083 175 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 175 L C 2.446 179.306 176.870 -0.017 0.000 1.083 175 L CA 1.332 56.156 54.840 -0.027 0.000 0.752 175 L CB -0.861 41.173 42.059 -0.041 0.000 0.899 175 L HN 0.383 nan 8.230 nan 0.000 0.433 176 K N 0.218 120.605 120.400 -0.022 0.000 2.442 176 K HA -0.241 4.079 4.320 -0.000 0.000 0.200 176 K C 1.893 178.495 176.600 0.003 0.000 1.045 176 K CA 1.709 57.992 56.287 -0.007 0.000 0.937 176 K CB 0.122 32.613 32.500 -0.014 0.000 0.757 176 K HN 0.488 nan 8.250 nan 0.000 0.474 177 Q N -0.368 119.431 119.800 -0.001 0.000 2.384 177 Q HA 0.039 4.379 4.340 -0.000 0.000 0.264 177 Q C 0.771 176.773 176.000 0.004 0.000 0.825 177 Q CA 0.446 56.250 55.803 0.003 0.000 0.984 177 Q CB 0.333 29.072 28.738 0.001 0.000 1.183 177 Q HN 0.378 nan 8.270 nan 0.000 0.537 178 D N -0.362 120.039 120.400 0.001 0.000 2.358 178 D HA 0.290 4.930 4.640 -0.000 0.000 0.224 178 D C 0.060 176.362 176.300 0.003 0.000 1.123 178 D CA 0.468 54.470 54.000 0.003 0.000 0.833 178 D CB -0.656 40.145 40.800 0.002 0.000 0.946 178 D HN 0.679 nan 8.370 nan 0.000 0.505 179 Y N 1.674 121.977 120.300 0.005 0.000 2.328 179 Y HA 0.390 4.940 4.550 -0.000 0.000 0.337 179 Y C 0.997 176.903 175.900 0.010 0.000 1.008 179 Y CA -1.716 56.389 58.100 0.007 0.000 1.129 179 Y CB 0.638 39.105 38.460 0.011 0.000 1.185 179 Y HN -0.147 nan 8.280 nan 0.000 0.476 180 K N 3.299 123.704 120.400 0.008 0.000 2.121 180 K HA 0.043 4.363 4.320 -0.000 0.000 0.235 180 K C -0.398 176.209 176.600 0.012 0.000 1.200 180 K CA 0.055 56.346 56.287 0.008 0.000 1.115 180 K CB 0.053 32.556 32.500 0.004 0.000 1.474 180 K HN 0.901 nan 8.250 nan 0.000 0.295 181 E N 1.278 121.487 120.200 0.016 0.000 1.855 181 E HA 0.024 4.374 4.350 -0.000 0.000 0.259 181 E C 0.394 177.004 176.600 0.018 0.000 1.229 181 E CA 0.559 56.971 56.400 0.020 0.000 1.042 181 E CB -0.760 28.953 29.700 0.023 0.000 1.079 181 E HN 0.849 nan 8.360 nan 0.000 0.434 182 G N 3.911 112.721 108.800 0.017 0.000 2.255 182 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.196 182 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.196 182 G C 0.241 175.149 174.900 0.014 0.000 0.998 182 G CA -0.061 45.050 45.100 0.018 0.000 0.656 182 G HN 0.535 nan 8.290 nan 0.000 0.490 183 E N -0.039 120.166 120.200 0.008 0.000 3.646 183 E HA 0.600 4.950 4.350 -0.000 0.000 0.211 183 E C 0.579 177.177 176.600 -0.003 0.000 1.034 183 E CA 0.347 56.749 56.400 0.004 0.000 1.341 183 E CB 0.639 30.342 29.700 0.005 0.000 1.202 183 E HN 0.699 nan 8.360 nan 0.000 0.447 184 M N 0.970 120.564 119.600 -0.009 0.000 2.336 184 M HA 0.555 5.035 4.480 -0.000 0.000 0.342 184 M C 0.303 176.580 176.300 -0.038 0.000 1.128 184 M CA -0.696 54.593 55.300 -0.020 0.000 1.016 184 M CB 0.672 33.261 32.600 -0.019 0.000 1.665 184 M HN 0.114 nan 8.290 nan 0.000 0.445 185 T N -0.020 114.511 114.554 -0.038 0.000 2.940 185 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 185 T C 0.686 175.350 174.700 -0.059 0.000 1.033 185 T CA -0.434 61.635 62.100 -0.052 0.000 1.033 185 T CB 1.162 70.009 68.868 -0.034 0.000 1.079 185 T HN 1.265 nan 8.240 nan 0.000 0.496 186 L N 0.650 121.827 121.223 -0.077 0.000 2.261 186 L HA 0.082 4.422 4.340 -0.000 0.000 0.216 186 L C 2.207 179.054 176.870 -0.039 0.000 1.114 186 L CA 1.847 56.646 54.840 -0.069 0.000 0.777 186 L CB -0.823 41.191 42.059 -0.074 0.000 0.910 186 L HN 0.808 nan 8.230 nan 0.000 0.440 187 K N -0.696 119.685 120.400 -0.032 0.000 2.067 187 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 187 K C 2.216 178.808 176.600 -0.014 0.000 1.048 187 K CA 1.382 57.658 56.287 -0.018 0.000 0.954 187 K CB -0.335 32.156 32.500 -0.015 0.000 0.737 187 K HN 0.468 nan 8.250 nan 0.000 0.444 188 S N -0.259 115.432 115.700 -0.015 0.000 2.474 188 S HA 0.010 4.480 4.470 -0.000 0.000 0.235 188 S C 1.981 176.574 174.600 -0.011 0.000 0.997 188 S CA 0.689 58.883 58.200 -0.009 0.000 0.949 188 S CB -0.194 63.000 63.200 -0.010 0.000 0.766 188 S HN 0.307 nan 8.310 nan 0.000 0.517 189 A N 2.485 125.294 122.820 -0.019 0.000 1.835 189 A HA 0.310 4.630 4.320 -0.000 0.000 0.213 189 A C 2.134 179.708 177.584 -0.017 0.000 1.210 189 A CA 0.929 52.954 52.037 -0.019 0.000 0.605 189 A CB -1.009 17.974 19.000 -0.028 0.000 0.860 189 A HN 0.457 nan 8.150 nan 0.000 0.447 190 L N -0.048 121.165 121.223 -0.017 0.000 2.357 190 L HA -0.271 4.069 4.340 -0.000 0.000 0.220 190 L C 2.874 179.735 176.870 -0.015 0.000 1.123 190 L CA 0.773 55.604 54.840 -0.016 0.000 0.782 190 L CB -0.650 41.402 42.059 -0.012 0.000 0.910 190 L HN 0.493 nan 8.230 nan 0.000 0.442 191 A N 0.552 123.367 122.820 -0.008 0.000 1.824 191 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 191 A C 2.157 179.736 177.584 -0.009 0.000 1.209 191 A CA 1.562 53.601 52.037 0.004 0.000 0.614 191 A CB -0.878 18.129 19.000 0.011 0.000 0.852 191 A HN 0.322 nan 8.150 nan 0.000 0.447 192 L N -0.603 120.613 121.223 -0.013 0.000 2.129 192 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 192 L C 3.044 179.882 176.870 -0.052 0.000 1.087 192 L CA 0.946 55.771 54.840 -0.025 0.000 0.757 192 L CB -0.907 41.140 42.059 -0.020 0.000 0.896 192 L HN 0.535 nan 8.230 nan 0.000 0.434 193 A N 0.968 123.760 122.820 -0.047 0.000 1.848 193 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 193 A C 2.537 180.065 177.584 -0.092 0.000 1.220 193 A CA 3.092 55.095 52.037 -0.057 0.000 0.645 193 A CB -1.320 17.656 19.000 -0.040 0.000 0.842 193 A HN 0.268 nan 8.150 nan 0.000 0.451 194 I N -0.028 120.476 120.570 -0.110 0.000 2.454 194 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 194 I C 2.433 178.335 176.117 -0.360 0.000 1.156 194 I CA 2.780 63.971 61.300 -0.182 0.000 1.433 194 I CB -1.396 36.520 38.000 -0.140 0.000 1.082 194 I HN 0.620 nan 8.210 nan 0.000 0.432 195 K N 0.322 120.528 120.400 -0.323 0.000 2.025 195 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 195 K C 2.086 178.564 176.600 -0.204 0.000 1.049 195 K CA 1.827 57.898 56.287 -0.361 0.000 0.933 195 K CB -0.201 32.248 32.500 -0.084 0.000 0.714 195 K HN 0.433 nan 8.250 nan 0.000 0.438 196 V N 1.529 121.367 119.914 -0.126 0.000 2.453 196 V HA -0.181 3.938 4.120 -0.000 0.000 0.247 196 V C 2.719 178.759 176.094 -0.090 0.000 1.048 196 V CA 1.699 63.947 62.300 -0.086 0.000 1.049 196 V CB -0.450 31.334 31.823 -0.066 0.000 0.672 196 V HN 0.465 nan 8.190 nan 0.000 0.457 197 L N 0.120 121.279 121.223 -0.106 0.000 2.141 197 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 197 L C 2.187 179.002 176.870 -0.092 0.000 1.094 197 L CA 2.724 57.511 54.840 -0.088 0.000 0.763 197 L CB -1.853 40.156 42.059 -0.083 0.000 0.908 197 L HN 0.573 nan 8.230 nan 0.000 0.437 198 N N -0.558 118.060 118.700 -0.137 0.000 2.244 198 N HA -0.194 4.546 4.740 -0.000 0.000 0.183 198 N C 1.780 177.256 175.510 -0.057 0.000 1.016 198 N CA 1.668 54.651 53.050 -0.112 0.000 0.866 198 N CB -0.081 38.283 38.487 -0.205 0.000 0.980 198 N HN 0.702 nan 8.380 nan 0.000 0.430 199 K N 0.056 120.420 120.400 -0.060 0.000 1.986 199 K HA 0.006 4.325 4.320 -0.000 0.000 0.215 199 K C 0.107 176.686 176.600 -0.035 0.000 1.033 199 K CA 1.583 57.850 56.287 -0.033 0.000 0.962 199 K CB -1.043 31.439 32.500 -0.031 0.000 0.755 199 K HN 0.182 nan 8.250 nan 0.000 0.444 200 T N -0.380 114.149 114.554 -0.042 0.000 3.416 200 T HA 0.433 4.783 4.350 -0.000 0.000 0.247 200 T C -0.067 174.608 174.700 -0.042 0.000 0.973 200 T CA 0.364 62.440 62.100 -0.041 0.000 1.166 200 T CB -1.019 67.822 68.868 -0.045 0.000 1.040 200 T HN 0.438 nan 8.240 nan 0.000 0.746 201 M N 1.159 120.736 119.600 -0.038 0.000 2.620 201 M HA 0.328 4.808 4.480 -0.000 0.000 0.147 201 M C -0.568 175.715 176.300 -0.030 0.000 0.887 201 M CA -0.940 54.339 55.300 -0.035 0.000 0.695 201 M CB -0.569 32.009 32.600 -0.038 0.000 2.810 201 M HN 0.594 nan 8.290 nan 0.000 0.347 202 D N 2.384 122.767 120.400 -0.030 0.000 2.619 202 D HA 0.460 5.100 4.640 -0.000 0.000 0.238 202 D C -0.481 175.806 176.300 -0.021 0.000 1.158 202 D CA 1.071 55.056 54.000 -0.025 0.000 1.251 202 D CB -0.175 40.608 40.800 -0.028 0.000 1.134 202 D HN 0.747 nan 8.370 nan 0.000 0.487 203 V N 1.415 121.318 119.914 -0.018 0.000 2.851 203 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 203 V C -0.276 175.813 176.094 -0.009 0.000 1.129 203 V CA -1.157 61.134 62.300 -0.015 0.000 0.932 203 V CB 1.945 33.757 31.823 -0.017 0.000 1.024 203 V HN 0.236 nan 8.190 nan 0.000 0.426 204 S N 3.444 119.141 115.700 -0.006 0.000 2.442 204 S HA 0.591 5.061 4.470 -0.000 0.000 0.297 204 S C 0.530 175.133 174.600 0.005 0.000 1.131 204 S CA 0.532 58.733 58.200 0.001 0.000 1.092 204 S CB 0.750 63.949 63.200 -0.001 0.000 0.998 204 S HN 1.988 nan 8.310 nan 0.000 0.478 205 K N 2.490 122.900 120.400 0.017 0.000 3.167 205 K HA -0.175 4.144 4.320 -0.000 0.000 0.272 205 K C 0.211 176.819 176.600 0.014 0.000 1.137 205 K CA 0.899 57.199 56.287 0.022 0.000 0.800 205 K CB -2.778 29.730 32.500 0.014 0.000 1.253 205 K HN 1.420 nan 8.250 nan 0.000 0.497 206 L N 1.114 122.340 121.223 0.005 0.000 4.983 206 L HA -0.072 4.268 4.340 -0.000 0.000 0.389 206 L C 1.153 178.018 176.870 -0.008 0.000 1.252 206 L CA 1.389 56.223 54.840 -0.010 0.000 0.889 206 L CB -1.579 40.463 42.059 -0.029 0.000 1.498 206 L HN 1.201 nan 8.230 nan 0.000 0.525 207 S N 2.588 118.284 115.700 -0.007 0.000 2.563 207 S HA 0.256 4.726 4.470 -0.000 0.000 0.269 207 S C 1.570 176.165 174.600 -0.008 0.000 1.364 207 S CA -0.103 58.093 58.200 -0.006 0.000 1.010 207 S CB 0.787 63.983 63.200 -0.007 0.000 0.877 207 S HN 0.844 nan 8.310 nan 0.000 0.549 208 A N 0.363 123.179 122.820 -0.006 0.000 1.969 208 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 208 A C 2.173 179.752 177.584 -0.007 0.000 1.169 208 A CA 1.527 53.559 52.037 -0.007 0.000 0.635 208 A CB -0.923 18.074 19.000 -0.005 0.000 0.810 208 A HN 0.997 nan 8.150 nan 0.000 0.445 209 E N 0.030 120.227 120.200 -0.005 0.000 2.076 209 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 209 E C 1.887 178.484 176.600 -0.006 0.000 0.979 209 E CA 1.128 57.526 56.400 -0.003 0.000 0.807 209 E CB -0.189 29.511 29.700 0.001 0.000 0.761 209 E HN 0.472 nan 8.360 nan 0.000 0.454 210 K N 1.014 121.408 120.400 -0.009 0.000 2.687 210 K HA 0.056 4.376 4.320 -0.000 0.000 0.197 210 K C 0.279 176.868 176.600 -0.018 0.000 1.018 210 K CA 1.061 57.341 56.287 -0.013 0.000 1.035 210 K CB -1.224 31.268 32.500 -0.015 0.000 0.834 210 K HN 0.220 nan 8.250 nan 0.000 0.496 211 V N -4.227 115.676 119.914 -0.017 0.000 3.204 211 V HA 0.791 4.911 4.120 -0.000 0.000 0.298 211 V C -1.757 174.326 176.094 -0.019 0.000 1.328 211 V CA -1.435 60.851 62.300 -0.022 0.000 1.035 211 V CB 2.246 34.053 31.823 -0.026 0.000 1.095 211 V HN 0.091 nan 8.190 nan 0.000 0.442 212 E N 1.381 121.568 120.200 -0.023 0.000 2.260 212 E HA 0.787 5.137 4.350 -0.000 0.000 0.266 212 E C -1.472 175.118 176.600 -0.018 0.000 0.887 212 E CA -0.299 56.090 56.400 -0.019 0.000 0.777 212 E CB 1.743 31.425 29.700 -0.029 0.000 1.205 212 E HN 0.817 nan 8.360 nan 0.000 0.414 213 I N 2.066 122.631 120.570 -0.009 0.000 2.646 213 I HA 0.897 5.067 4.170 -0.000 0.000 0.299 213 I C -0.501 175.622 176.117 0.010 0.000 1.036 213 I CA -1.179 60.119 61.300 -0.003 0.000 1.074 213 I CB 2.112 40.109 38.000 -0.005 0.000 1.258 213 I HN 0.550 nan 8.210 nan 0.000 0.430 214 A N 2.924 125.754 122.820 0.018 0.000 2.520 214 A HA 0.858 5.178 4.320 -0.000 0.000 0.298 214 A C -0.655 176.957 177.584 0.046 0.000 1.051 214 A CA -0.547 51.512 52.037 0.037 0.000 0.690 214 A CB 1.843 20.870 19.000 0.044 0.000 1.281 214 A HN 0.721 nan 8.150 nan 0.000 0.402 215 T N -0.388 114.200 114.554 0.057 0.000 2.900 215 T HA 0.692 5.042 4.350 -0.000 0.000 0.295 215 T C -0.818 173.942 174.700 0.100 0.000 1.044 215 T CA -0.556 61.584 62.100 0.067 0.000 0.995 215 T CB 1.397 70.290 68.868 0.042 0.000 1.072 215 T HN 1.239 nan 8.240 nan 0.000 0.473 216 L N 2.740 124.050 121.223 0.144 0.000 2.356 216 L HA 0.825 5.165 4.340 -0.000 0.000 0.277 216 L C -0.610 176.443 176.870 0.306 0.000 0.996 216 L CA -0.184 54.781 54.840 0.207 0.000 0.822 216 L CB 1.700 43.908 42.059 0.248 0.000 1.256 216 L HN 1.186 nan 8.230 nan 0.000 0.413 217 T N 0.774 115.486 114.554 0.264 0.000 2.843 217 T HA 0.592 4.941 4.350 -0.000 0.000 0.302 217 T C -0.441 174.355 174.700 0.161 0.000 1.232 217 T CA -0.991 61.311 62.100 0.336 0.000 1.009 217 T CB 1.706 70.656 68.868 0.137 0.000 1.254 217 T HN 0.568 nan 8.240 nan 0.000 0.504 218 R N -0.002 120.590 120.500 0.154 0.000 2.583 218 R HA 0.664 5.004 4.340 -0.000 0.000 0.268 218 R C -0.378 175.873 176.300 -0.081 0.000 1.101 218 R CA -0.390 55.605 56.100 -0.175 0.000 1.180 218 R CB 0.199 30.341 30.300 -0.264 0.000 1.128 218 R HN 0.908 nan 8.270 nan 0.000 0.568 219 E N 0.919 121.041 120.200 -0.129 0.000 2.470 219 E HA 0.003 4.353 4.350 -0.000 0.000 0.323 219 E C -1.515 175.039 176.600 -0.076 0.000 1.077 219 E CA -0.063 56.295 56.400 -0.071 0.000 0.652 219 E CB -0.227 29.449 29.700 -0.040 0.000 1.318 219 E HN 0.853 nan 8.360 nan 0.000 0.402 220 N N 1.479 120.132 118.700 -0.078 0.000 2.726 220 N HA -0.284 4.456 4.740 -0.000 0.000 0.253 220 N C 0.440 175.902 175.510 -0.079 0.000 1.059 220 N CA 0.807 53.819 53.050 -0.063 0.000 0.701 220 N CB -0.742 37.722 38.487 -0.038 0.000 0.899 220 N HN 0.867 nan 8.380 nan 0.000 0.548 221 G N -0.834 107.890 108.800 -0.126 0.000 3.675 221 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.275 221 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.275 221 G C 0.203 174.997 174.900 -0.176 0.000 1.648 221 G CA 0.857 45.878 45.100 -0.132 0.000 1.093 221 G HN 1.135 nan 8.290 nan 0.000 0.617 222 K N 1.319 121.657 120.400 -0.104 0.000 2.511 222 K HA 0.524 4.844 4.320 -0.000 0.000 0.280 222 K C 0.704 177.229 176.600 -0.124 0.000 1.008 222 K CA 1.362 57.598 56.287 -0.085 0.000 1.050 222 K CB -0.608 31.871 32.500 -0.035 0.000 0.889 222 K HN 1.236 nan 8.250 nan 0.000 0.484 223 T N 1.562 116.046 114.554 -0.117 0.000 2.918 223 T HA 0.406 4.756 4.350 -0.000 0.000 0.302 223 T C 0.062 174.749 174.700 -0.023 0.000 1.045 223 T CA -0.365 61.667 62.100 -0.113 0.000 1.114 223 T CB 0.862 69.707 68.868 -0.038 0.000 0.965 223 T HN 0.445 nan 8.240 nan 0.000 0.540 224 V N 3.774 123.690 119.914 0.005 0.000 2.540 224 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 224 V C -0.240 175.899 176.094 0.075 0.000 1.035 224 V CA -0.767 61.556 62.300 0.038 0.000 0.873 224 V CB 1.616 33.455 31.823 0.028 0.000 0.992 224 V HN 0.751 nan 8.190 nan 0.000 0.428 225 I N 5.741 126.361 120.570 0.083 0.000 2.447 225 I HA 0.677 4.847 4.170 -0.000 0.000 0.287 225 I C -0.241 175.936 176.117 0.101 0.000 1.023 225 I CA -0.516 60.845 61.300 0.102 0.000 1.083 225 I CB 1.747 39.815 38.000 0.113 0.000 1.245 225 I HN 0.785 nan 8.210 nan 0.000 0.434 226 R N 5.149 125.701 120.500 0.088 0.000 2.707 226 R HA 0.770 5.110 4.340 -0.000 0.000 0.272 226 R C -1.748 174.589 176.300 0.062 0.000 1.011 226 R CA -0.885 55.260 56.100 0.075 0.000 0.893 226 R CB 1.984 32.312 30.300 0.046 0.000 1.233 226 R HN 0.284 nan 8.270 nan 0.000 0.464 227 V N 0.759 120.705 119.914 0.053 0.000 2.357 227 V HA 0.447 4.566 4.120 -0.000 0.000 0.284 227 V C 0.379 176.478 176.094 0.008 0.000 1.018 227 V CA -1.147 61.175 62.300 0.036 0.000 0.841 227 V CB 1.032 32.885 31.823 0.049 0.000 0.991 227 V HN 0.674 nan 8.190 nan 0.000 0.437 228 L N 3.237 124.463 121.223 0.006 0.000 2.593 228 L HA 0.271 4.611 4.340 -0.000 0.000 0.287 228 L C 1.159 178.022 176.870 -0.012 0.000 1.243 228 L CA 0.771 55.608 54.840 -0.004 0.000 0.890 228 L CB -0.389 41.669 42.059 -0.002 0.000 1.134 228 L HN 0.967 nan 8.230 nan 0.000 0.502 229 K N 1.995 122.384 120.400 -0.018 0.000 2.168 229 K HA 0.443 4.763 4.320 -0.000 0.000 0.258 229 K C 1.099 177.689 176.600 -0.016 0.000 1.010 229 K CA 0.424 56.697 56.287 -0.023 0.000 0.929 229 K CB 0.134 32.617 32.500 -0.028 0.000 0.998 229 K HN 0.711 nan 8.250 nan 0.000 0.479 230 Q N 0.365 120.156 119.800 -0.015 0.000 2.045 230 Q HA -0.327 4.013 4.340 -0.000 0.000 0.215 230 Q C 2.650 178.644 176.000 -0.009 0.000 1.026 230 Q CA 4.626 60.422 55.803 -0.011 0.000 0.885 230 Q CB -1.947 26.785 28.738 -0.010 0.000 0.984 230 Q HN 1.362 nan 8.270 nan 0.000 0.414 231 K N 0.642 121.036 120.400 -0.010 0.000 1.987 231 K HA -0.222 4.098 4.320 -0.000 0.000 0.216 231 K C 2.008 178.605 176.600 -0.006 0.000 1.051 231 K CA 2.204 58.487 56.287 -0.007 0.000 0.942 231 K CB -1.219 31.276 32.500 -0.009 0.000 0.722 231 K HN 0.852 nan 8.250 nan 0.000 0.444 232 E N 0.104 120.299 120.200 -0.008 0.000 2.253 232 E HA -0.191 4.159 4.350 -0.000 0.000 0.202 232 E C 1.889 178.486 176.600 -0.004 0.000 1.014 232 E CA 1.476 57.873 56.400 -0.006 0.000 0.823 232 E CB -0.324 29.372 29.700 -0.008 0.000 0.736 232 E HN 0.372 nan 8.360 nan 0.000 0.478 233 V N 0.745 120.656 119.914 -0.005 0.000 2.239 233 V HA -0.230 3.890 4.120 -0.000 0.000 0.242 233 V C 2.017 178.110 176.094 -0.002 0.000 1.038 233 V CA 2.187 64.484 62.300 -0.005 0.000 1.002 233 V CB -0.669 31.150 31.823 -0.007 0.000 0.641 233 V HN 0.282 nan 8.190 nan 0.000 0.449 234 E N 0.090 120.290 120.200 -0.001 0.000 2.187 234 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 234 E C 2.246 178.851 176.600 0.008 0.000 1.004 234 E CA 1.522 57.925 56.400 0.004 0.000 0.813 234 E CB -0.264 29.438 29.700 0.002 0.000 0.736 234 E HN 0.672 nan 8.360 nan 0.000 0.468 235 Q N -0.013 119.790 119.800 0.005 0.000 2.112 235 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 235 Q C 1.995 178.003 176.000 0.014 0.000 0.987 235 Q CA 1.003 56.810 55.803 0.007 0.000 0.858 235 Q CB -0.027 28.712 28.738 0.003 0.000 0.905 235 Q HN 0.271 nan 8.270 nan 0.000 0.420 236 L N 0.002 121.233 121.223 0.014 0.000 2.418 236 L HA -0.006 4.334 4.340 -0.000 0.000 0.218 236 L C 2.041 178.936 176.870 0.041 0.000 1.125 236 L CA 0.963 55.817 54.840 0.023 0.000 0.835 236 L CB -0.758 41.305 42.059 0.008 0.000 0.953 236 L HN 0.298 nan 8.230 nan 0.000 0.454 237 I N 0.237 120.825 120.570 0.031 0.000 2.110 237 I HA -0.304 3.866 4.170 -0.000 0.000 0.236 237 I C 2.462 178.623 176.117 0.073 0.000 1.068 237 I CA 1.272 62.598 61.300 0.044 0.000 1.333 237 I CB -0.069 37.945 38.000 0.023 0.000 1.054 237 I HN 0.211 nan 8.210 nan 0.000 0.402 238 K N 0.484 120.910 120.400 0.043 0.000 2.026 238 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 238 K C 2.204 178.823 176.600 0.032 0.000 1.048 238 K CA 1.025 57.331 56.287 0.031 0.000 0.929 238 K CB -0.231 32.278 32.500 0.014 0.000 0.713 238 K HN 0.046 nan 8.250 nan 0.000 0.439 239 K N 1.273 121.696 120.400 0.037 0.000 2.089 239 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 239 K C 1.996 178.626 176.600 0.049 0.000 1.048 239 K CA 1.654 57.961 56.287 0.033 0.000 0.926 239 K CB -0.506 32.015 32.500 0.035 0.000 0.714 239 K HN 0.428 nan 8.250 nan 0.000 0.448 240 H N 0.409 119.474 119.070 -0.009 0.000 2.256 240 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 240 H C 1.715 177.038 175.328 -0.009 0.000 1.071 240 H CA 2.000 58.042 56.048 -0.009 0.000 1.280 240 H CB 0.223 29.979 29.762 -0.010 0.000 1.370 240 H HN 0.325 nan 8.280 nan 0.000 0.490 241 E N 0.581 120.676 120.200 -0.175 0.000 2.028 241 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 241 E C 1.023 177.542 176.600 -0.135 0.000 0.988 241 E CA 0.612 56.884 56.400 -0.212 0.000 0.799 241 E CB -0.035 29.633 29.700 -0.054 0.000 0.755 241 E HN 0.567 nan 8.360 nan 0.000 0.447 242 E N 0.677 120.837 120.200 -0.067 0.000 3.187 242 E HA -0.098 4.252 4.350 -0.000 0.000 0.297 242 E C 0.391 176.959 176.600 -0.053 0.000 1.515 242 E CA 0.187 56.559 56.400 -0.047 0.000 1.641 242 E CB -0.014 29.673 29.700 -0.023 0.000 1.314 242 E HN 0.244 nan 8.360 nan 0.000 0.462 243 E N -1.458 118.692 120.200 -0.083 0.000 1.741 243 E HA -0.089 4.261 4.350 -0.000 0.000 0.200 243 E C 1.159 177.698 176.600 -0.102 0.000 0.960 243 E CA 0.134 56.489 56.400 -0.074 0.000 1.186 243 E CB -0.482 29.183 29.700 -0.059 0.000 3.975 243 E HN 0.042 nan 8.360 nan 0.000 0.827 244 E N 1.264 121.365 120.200 -0.164 0.000 2.076 244 E HA 0.246 4.596 4.350 -0.000 0.000 0.190 244 E C 1.907 178.446 176.600 -0.102 0.000 0.979 244 E CA 1.933 58.228 56.400 -0.175 0.000 0.807 244 E CB -0.315 29.209 29.700 -0.295 0.000 0.761 244 E HN 0.396 nan 8.360 nan 0.000 0.454 245 A N 0.783 123.551 122.820 -0.086 0.000 2.067 245 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 245 A C 2.044 179.602 177.584 -0.045 0.000 1.158 245 A CA 1.548 53.552 52.037 -0.056 0.000 0.661 245 A CB -0.499 18.473 19.000 -0.046 0.000 0.801 245 A HN 0.187 nan 8.150 nan 0.000 0.452 246 K N -0.366 120.005 120.400 -0.048 0.000 2.459 246 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 246 K C 1.528 178.108 176.600 -0.034 0.000 1.030 246 K CA 0.779 57.044 56.287 -0.036 0.000 1.026 246 K CB -0.147 32.332 32.500 -0.035 0.000 0.809 246 K HN 0.346 nan 8.250 nan 0.000 0.504 247 A N 1.411 124.206 122.820 -0.042 0.000 2.147 247 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 247 A C 1.446 179.014 177.584 -0.027 0.000 1.160 247 A CA 0.364 52.381 52.037 -0.034 0.000 0.781 247 A CB -0.105 18.870 19.000 -0.042 0.000 0.842 247 A HN 0.578 nan 8.150 nan 0.000 0.475 248 E N -0.436 119.747 120.200 -0.029 0.000 2.474 248 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 248 E C 1.063 177.652 176.600 -0.018 0.000 1.039 248 E CA -0.210 56.177 56.400 -0.022 0.000 0.881 248 E CB -0.085 29.600 29.700 -0.024 0.000 0.970 248 E HN 0.482 nan 8.360 nan 0.000 0.486 249 R N 0.073 120.562 120.500 -0.019 0.000 2.356 249 R HA 0.092 4.432 4.340 -0.000 0.000 0.234 249 R C 1.655 177.947 176.300 -0.013 0.000 0.929 249 R CA 0.855 56.946 56.100 -0.015 0.000 1.084 249 R CB 0.302 30.593 30.300 -0.016 0.000 1.105 249 R HN 0.365 nan 8.270 nan 0.000 0.515 250 E N 1.231 121.423 120.200 -0.013 0.000 2.364 250 E HA 0.096 4.446 4.350 -0.000 0.000 0.203 250 E C 1.100 177.695 176.600 -0.009 0.000 0.888 250 E CA 0.645 57.039 56.400 -0.011 0.000 0.989 250 E CB 0.083 29.776 29.700 -0.011 0.000 0.985 250 E HN 0.361 nan 8.360 nan 0.000 0.499 251 K N 0.000 120.394 120.400 -0.010 0.000 2.780 251 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 251 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 251 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543