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 1qfe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVKNLI IGEGMPKIIV SLMGRDINSV KAEALAYREA TFDILEWRVD DATA SEQUENCE HFMDIASTQS VLTAARVIRD AMPDIPLLFT FRSAKEGGEQ TITTQHYLTL DATA SEQUENCE NRAAIDSGLV DMIDLELFTG DADVKATVDY AHAHNVYVVM SNHDFHQTPS DATA SEQUENCE AEEMVSRLRK MQALGADIPK IAVMPQSKHD VLTLLTATLE MQQHYADRPV DATA SEQUENCE ITMSMAKEGV ISRLAGEVFG SAATFGAVKQ ASAPGQIAVN DLRSVLMILH DATA SEQUENCE NA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 1.911 122.304 120.400 -0.012 0.000 2.126 2 K HA 0.736 5.056 4.320 -0.001 0.000 0.257 2 K C -0.404 176.175 176.600 -0.036 0.000 1.007 2 K CA 0.346 56.620 56.287 -0.022 0.000 0.928 2 K CB 1.056 33.544 32.500 -0.021 0.000 1.013 2 K HN 0.818 nan 8.250 nan 0.000 0.473 3 T N -1.348 113.176 114.554 -0.051 0.000 2.940 3 T HA 0.627 4.977 4.350 -0.001 0.000 0.288 3 T C -0.833 173.797 174.700 -0.117 0.000 1.045 3 T CA -0.988 61.070 62.100 -0.069 0.000 1.018 3 T CB 1.424 70.258 68.868 -0.056 0.000 1.151 3 T HN 0.168 nan 8.240 nan 0.000 0.529 4 V N 1.628 121.446 119.914 -0.159 0.000 2.443 4 V HA 0.442 4.562 4.120 -0.001 0.000 0.293 4 V C -0.153 175.802 176.094 -0.232 0.000 1.021 4 V CA -0.720 61.399 62.300 -0.300 0.000 0.848 4 V CB 1.621 33.209 31.823 -0.392 0.000 0.998 4 V HN 1.137 nan 8.190 nan 0.000 0.424 5 T N 4.904 119.346 114.554 -0.187 0.000 2.762 5 T HA 0.438 4.787 4.350 -0.001 0.000 0.303 5 T C -0.147 174.557 174.700 0.008 0.000 0.977 5 T CA -0.254 61.806 62.100 -0.067 0.000 0.961 5 T CB 0.917 69.774 68.868 -0.018 0.000 0.944 5 T HN 0.332 nan 8.240 nan 0.000 0.481 6 V N 5.664 125.592 119.914 0.025 0.000 2.347 6 V HA 0.404 4.523 4.120 -0.001 0.000 0.280 6 V C 0.837 176.982 176.094 0.084 0.000 1.021 6 V CA -0.767 61.607 62.300 0.124 0.000 0.847 6 V CB 0.670 32.564 31.823 0.119 0.000 0.990 6 V HN 0.887 nan 8.190 nan 0.000 0.444 7 K N 3.177 123.633 120.400 0.093 0.000 1.791 7 K HA -0.277 4.042 4.320 -0.001 0.000 0.140 7 K C 0.946 177.568 176.600 0.037 0.000 1.312 7 K CA 1.832 58.153 56.287 0.057 0.000 0.382 7 K CB -0.842 31.688 32.500 0.049 0.000 0.635 7 K HN 0.909 nan 8.250 nan 0.000 0.838 8 N N 1.790 120.503 118.700 0.021 0.000 2.280 8 N HA 0.047 4.786 4.740 -0.001 0.000 0.192 8 N C 0.153 175.663 175.510 -0.000 0.000 1.109 8 N CA 0.230 53.285 53.050 0.008 0.000 0.855 8 N CB 0.028 38.515 38.487 -0.000 0.000 0.974 8 N HN 0.263 nan 8.380 nan 0.000 0.482 9 L N 1.341 122.566 121.223 0.003 0.000 2.289 9 L HA 0.487 4.827 4.340 -0.001 0.000 0.285 9 L C -0.560 176.298 176.870 -0.020 0.000 1.049 9 L CA -0.584 54.251 54.840 -0.009 0.000 0.804 9 L CB 1.027 43.084 42.059 -0.002 0.000 1.195 9 L HN 0.001 nan 8.230 nan 0.000 0.428 10 I N 6.327 126.878 120.570 -0.031 0.000 2.330 10 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 10 I C -0.380 175.706 176.117 -0.051 0.000 1.001 10 I CA -0.358 60.917 61.300 -0.042 0.000 1.193 10 I CB 1.041 39.020 38.000 -0.035 0.000 1.345 10 I HN 0.449 nan 8.210 nan 0.000 0.461 11 I N 5.596 126.127 120.570 -0.065 0.000 2.353 11 I HA 0.409 4.579 4.170 -0.001 0.000 0.293 11 I C 1.103 177.184 176.117 -0.059 0.000 0.992 11 I CA 0.012 61.274 61.300 -0.063 0.000 1.268 11 I CB 1.356 39.313 38.000 -0.072 0.000 1.387 11 I HN 0.922 nan 8.210 nan 0.000 0.478 12 G N 4.198 112.970 108.800 -0.045 0.000 2.148 12 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.203 12 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.203 12 G C -0.152 174.729 174.900 -0.032 0.000 0.993 12 G CA -0.290 44.788 45.100 -0.035 0.000 0.661 12 G HN 0.682 nan 8.290 nan 0.000 0.518 13 E N -0.532 119.645 120.200 -0.037 0.000 2.290 13 E HA 0.540 4.890 4.350 -0.001 0.000 0.274 13 E C 0.736 177.312 176.600 -0.041 0.000 0.889 13 E CA 0.291 56.673 56.400 -0.030 0.000 0.760 13 E CB 1.293 30.976 29.700 -0.028 0.000 1.206 13 E HN 1.625 nan 8.360 nan 0.000 0.419 14 G N 3.424 112.206 108.800 -0.029 0.000 2.512 14 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.240 14 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.240 14 G C -0.137 174.680 174.900 -0.139 0.000 1.246 14 G CA -0.117 44.947 45.100 -0.060 0.000 0.919 14 G HN 0.630 nan 8.290 nan 0.000 0.577 15 M N 2.062 121.466 119.600 -0.327 0.000 2.238 15 M HA 0.408 4.887 4.480 -0.001 0.000 0.347 15 M C -1.918 174.285 176.300 -0.161 0.000 1.173 15 M CA -1.155 53.942 55.300 -0.339 0.000 1.147 15 M CB 0.760 33.054 32.600 -0.509 0.000 1.547 15 M HN 0.329 nan 8.290 nan 0.000 0.455 16 P HA -0.000 nan 4.420 nan 0.000 0.266 16 P C -1.299 175.959 177.300 -0.070 0.000 1.195 16 P CA 0.147 63.209 63.100 -0.063 0.000 0.768 16 P CB 0.358 32.038 31.700 -0.033 0.000 0.838 17 K N 3.137 123.498 120.400 -0.065 0.000 2.270 17 K HA 0.322 4.641 4.320 -0.001 0.000 0.276 17 K C 0.316 176.869 176.600 -0.078 0.000 1.023 17 K CA -0.212 56.036 56.287 -0.065 0.000 0.955 17 K CB 0.415 32.880 32.500 -0.058 0.000 0.975 17 K HN 0.439 nan 8.250 nan 0.000 0.471 18 I N 4.299 124.835 120.570 -0.057 0.000 2.342 18 I HA 0.270 4.440 4.170 -0.001 0.000 0.291 18 I C 0.275 176.328 176.117 -0.106 0.000 1.010 18 I CA -0.477 60.784 61.300 -0.065 0.000 1.308 18 I CB 0.499 38.502 38.000 0.005 0.000 1.400 18 I HN 0.261 nan 8.210 nan 0.000 0.488 19 I N 7.064 127.448 120.570 -0.309 0.000 2.433 19 I HA 0.448 4.617 4.170 -0.001 0.000 0.292 19 I C -0.250 175.643 176.117 -0.374 0.000 1.001 19 I CA -0.956 60.065 61.300 -0.466 0.000 1.119 19 I CB 1.969 39.329 38.000 -1.067 0.000 1.289 19 I HN 0.307 nan 8.210 nan 0.000 0.438 20 V N 1.602 121.343 119.914 -0.288 0.000 2.864 20 V HA 0.644 4.763 4.120 -0.001 0.000 0.314 20 V C -0.187 175.899 176.094 -0.013 0.000 1.073 20 V CA -0.427 61.765 62.300 -0.180 0.000 0.956 20 V CB 1.806 33.350 31.823 -0.465 0.000 1.023 20 V HN 0.690 nan 8.190 nan 0.000 0.435 21 S N 3.797 119.582 115.700 0.141 0.000 2.462 21 S HA 0.665 5.134 4.470 -0.001 0.000 0.294 21 S C -0.500 174.193 174.600 0.156 0.000 1.144 21 S CA -0.454 57.834 58.200 0.148 0.000 1.088 21 S CB 1.238 64.502 63.200 0.106 0.000 1.009 21 S HN 0.899 nan 8.310 nan 0.000 0.484 22 L N 4.286 125.540 121.223 0.051 0.000 2.282 22 L HA 0.603 4.943 4.340 -0.001 0.000 0.288 22 L C -1.150 175.707 176.870 -0.021 0.000 1.033 22 L CA -0.485 54.257 54.840 -0.162 0.000 0.807 22 L CB 0.656 42.509 42.059 -0.342 0.000 1.209 22 L HN 0.675 nan 8.230 nan 0.000 0.423 23 M N 5.558 125.104 119.600 -0.089 0.000 2.035 23 M HA 0.443 4.923 4.480 -0.001 0.000 0.286 23 M C -0.227 176.098 176.300 0.043 0.000 0.907 23 M CA -0.241 55.000 55.300 -0.098 0.000 0.935 23 M CB 1.703 34.038 32.600 -0.441 0.000 1.557 23 M HN 0.619 nan 8.290 nan 0.000 0.426 24 G N 1.016 109.937 108.800 0.201 0.000 2.513 24 G HA2 0.542 4.502 3.960 -0.001 0.000 0.317 24 G HA3 0.542 4.502 3.960 -0.001 0.000 0.317 24 G C 0.117 175.220 174.900 0.339 0.000 1.277 24 G CA -0.489 44.741 45.100 0.218 0.000 0.955 24 G HN 0.628 nan 8.290 nan 0.000 0.484 25 R N 0.013 120.641 120.500 0.213 0.000 2.115 25 R HA 0.119 4.458 4.340 -0.001 0.000 0.230 25 R C 0.426 176.752 176.300 0.043 0.000 1.111 25 R CA 1.669 57.848 56.100 0.133 0.000 0.976 25 R CB 0.003 30.339 30.300 0.062 0.000 0.870 25 R HN 0.843 nan 8.270 nan 0.000 0.445 26 D N -3.790 116.697 120.400 0.144 0.000 2.677 26 D HA 0.148 4.787 4.640 -0.001 0.000 0.298 26 D C 0.608 177.122 176.300 0.356 0.000 1.250 26 D CA -0.720 53.346 54.000 0.111 0.000 0.888 26 D CB 0.022 40.815 40.800 -0.011 0.000 1.397 26 D HN -0.182 nan 8.370 nan 0.000 0.461 27 I N -0.222 120.561 120.570 0.357 0.000 2.264 27 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 27 I C 1.480 177.659 176.117 0.104 0.000 1.111 27 I CA 1.072 62.516 61.300 0.239 0.000 1.382 27 I CB -0.475 37.639 38.000 0.190 0.000 1.060 27 I HN 0.360 nan 8.210 nan 0.000 0.418 28 N N 0.446 119.197 118.700 0.085 0.000 2.171 28 N HA -0.100 4.640 4.740 -0.001 0.000 0.184 28 N C 2.052 177.585 175.510 0.038 0.000 1.021 28 N CA 1.304 54.381 53.050 0.046 0.000 0.854 28 N CB -0.222 38.288 38.487 0.038 0.000 0.994 28 N HN 0.222 nan 8.380 nan 0.000 0.426 29 S N 0.602 116.339 115.700 0.061 0.000 2.345 29 S HA -0.044 4.425 4.470 -0.001 0.000 0.220 29 S C 2.285 176.896 174.600 0.019 0.000 1.031 29 S CA 0.690 58.920 58.200 0.051 0.000 0.996 29 S CB -0.364 62.885 63.200 0.082 0.000 0.882 29 S HN 0.051 nan 8.310 nan 0.000 0.445 30 V N 2.200 122.135 119.914 0.036 0.000 2.324 30 V HA -0.257 3.863 4.120 -0.001 0.000 0.250 30 V C 2.426 178.436 176.094 -0.139 0.000 1.060 30 V CA 1.977 64.226 62.300 -0.085 0.000 1.042 30 V CB -0.557 31.177 31.823 -0.149 0.000 0.650 30 V HN 0.441 nan 8.190 nan 0.000 0.450 31 K N -0.125 120.228 120.400 -0.079 0.000 2.026 31 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 31 K C 2.206 178.776 176.600 -0.051 0.000 1.048 31 K CA 1.534 57.779 56.287 -0.070 0.000 0.929 31 K CB -0.324 32.156 32.500 -0.034 0.000 0.713 31 K HN 0.436 nan 8.250 nan 0.000 0.439 32 A N 1.337 124.141 122.820 -0.027 0.000 1.898 32 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 32 A C 1.883 179.460 177.584 -0.012 0.000 1.181 32 A CA 1.444 53.477 52.037 -0.007 0.000 0.620 32 A CB -0.384 18.623 19.000 0.010 0.000 0.819 32 A HN 0.326 nan 8.150 nan 0.000 0.442 33 E N 0.058 120.222 120.200 -0.060 0.000 2.072 33 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 33 E C 2.303 178.785 176.600 -0.196 0.000 0.985 33 E CA 1.212 57.533 56.400 -0.132 0.000 0.801 33 E CB -0.628 28.914 29.700 -0.263 0.000 0.750 33 E HN 0.571 nan 8.360 nan 0.000 0.452 34 A N 1.068 123.775 122.820 -0.188 0.000 1.972 34 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 34 A C 2.313 179.905 177.584 0.013 0.000 1.169 34 A CA 0.946 52.906 52.037 -0.129 0.000 0.635 34 A CB -0.527 18.385 19.000 -0.147 0.000 0.810 34 A HN 0.172 nan 8.150 nan 0.000 0.446 35 L N -1.366 119.867 121.223 0.018 0.000 2.270 35 L HA -0.016 4.324 4.340 -0.001 0.000 0.210 35 L C 2.934 179.863 176.870 0.098 0.000 1.104 35 L CA 0.753 55.622 54.840 0.049 0.000 0.804 35 L CB -0.475 41.599 42.059 0.025 0.000 0.937 35 L HN 0.395 nan 8.230 nan 0.000 0.450 36 A N -0.623 122.278 122.820 0.135 0.000 1.897 36 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 36 A C 1.983 179.740 177.584 0.288 0.000 1.181 36 A CA 1.027 53.175 52.037 0.186 0.000 0.620 36 A CB -0.655 18.466 19.000 0.201 0.000 0.821 36 A HN 0.305 nan 8.150 nan 0.000 0.443 37 Y N 0.383 120.740 120.300 0.095 0.000 2.403 37 Y HA -0.082 4.467 4.550 -0.002 0.000 0.291 37 Y C 2.397 178.443 175.900 0.243 0.000 1.143 37 Y CA 0.764 58.983 58.100 0.198 0.000 1.257 37 Y CB -0.444 38.129 38.460 0.189 0.000 0.984 37 Y HN 0.293 nan 8.280 nan 0.000 0.550 38 R N 0.134 120.794 120.500 0.267 0.000 2.193 38 R HA -0.140 4.200 4.340 -0.001 0.000 0.229 38 R C 1.183 177.511 176.300 0.046 0.000 1.110 38 R CA 1.237 57.410 56.100 0.120 0.000 0.988 38 R CB -0.182 30.162 30.300 0.074 0.000 0.871 38 R HN 0.471 nan 8.270 nan 0.000 0.458 39 E N -0.089 120.153 120.200 0.071 0.000 2.437 39 E HA 0.149 4.499 4.350 -0.001 0.000 0.189 39 E C -0.372 176.236 176.600 0.015 0.000 1.054 39 E CA -0.320 56.097 56.400 0.027 0.000 0.874 39 E CB 0.816 30.537 29.700 0.034 0.000 1.011 39 E HN 0.208 nan 8.360 nan 0.000 0.474 40 A N 0.632 123.473 122.820 0.035 0.000 2.356 40 A HA 0.549 4.868 4.320 -0.001 0.000 0.323 40 A C -0.202 177.330 177.584 -0.087 0.000 1.119 40 A CA -0.563 51.501 52.037 0.045 0.000 0.790 40 A CB 1.359 20.445 19.000 0.143 0.000 1.273 40 A HN -0.023 nan 8.150 nan 0.000 0.452 41 T N 2.266 116.788 114.554 -0.053 0.000 2.756 41 T HA 0.641 4.990 4.350 -0.001 0.000 0.290 41 T C -0.829 173.850 174.700 -0.036 0.000 0.985 41 T CA 0.124 62.123 62.100 -0.168 0.000 0.955 41 T CB -0.378 68.432 68.868 -0.096 0.000 0.930 41 T HN 0.687 nan 8.240 nan 0.000 0.451 42 F N 0.011 119.935 119.950 -0.043 0.000 2.741 42 F HA 0.605 5.131 4.527 -0.001 0.000 0.313 42 F C -0.166 175.610 175.800 -0.040 0.000 1.153 42 F CA -1.290 56.680 58.000 -0.050 0.000 0.931 42 F CB 0.844 39.812 39.000 -0.053 0.000 1.335 42 F HN 0.246 nan 8.300 nan 0.000 0.460 43 D N 0.522 121.042 120.400 0.200 0.000 2.394 43 D HA 0.293 4.933 4.640 -0.001 0.000 0.226 43 D C 0.236 176.636 176.300 0.168 0.000 0.990 43 D CA 1.230 55.287 54.000 0.094 0.000 0.902 43 D CB 1.274 42.087 40.800 0.023 0.000 1.038 43 D HN 0.330 nan 8.370 nan 0.000 0.499 44 I N 1.303 122.000 120.570 0.212 0.000 2.582 44 I HA 0.233 4.403 4.170 -0.001 0.000 0.292 44 I C -1.172 175.028 176.117 0.138 0.000 1.066 44 I CA -1.008 60.381 61.300 0.149 0.000 1.053 44 I CB 3.012 41.025 38.000 0.021 0.000 1.241 44 I HN -0.208 nan 8.210 nan 0.000 0.421 45 L N 6.056 127.371 121.223 0.154 0.000 2.296 45 L HA 0.464 4.803 4.340 -0.001 0.000 0.286 45 L C -0.298 176.622 176.870 0.085 0.000 1.023 45 L CA 0.112 54.980 54.840 0.047 0.000 0.812 45 L CB 1.309 43.462 42.059 0.157 0.000 1.223 45 L HN 0.619 nan 8.230 nan 0.000 0.421 46 E N 4.601 124.848 120.200 0.078 0.000 2.158 46 E HA 0.160 4.510 4.350 -0.001 0.000 0.271 46 E C -1.845 174.861 176.600 0.177 0.000 0.911 46 E CA -0.789 55.704 56.400 0.154 0.000 0.767 46 E CB 0.835 30.674 29.700 0.231 0.000 1.120 46 E HN 0.657 nan 8.360 nan 0.000 0.405 47 W N 6.273 127.546 121.300 -0.044 0.000 2.316 47 W HA 0.298 4.957 4.660 -0.002 0.000 0.308 47 W C -0.707 175.709 176.519 -0.171 0.000 1.106 47 W CA -1.274 56.000 57.345 -0.119 0.000 1.262 47 W CB 0.801 30.188 29.460 -0.123 0.000 1.233 47 W HN 0.436 nan 8.180 nan 0.000 0.447 48 R N 6.037 126.411 120.500 -0.210 0.000 2.419 48 R HA 0.108 4.447 4.340 -0.001 0.000 0.305 48 R C 0.889 176.805 176.300 -0.640 0.000 1.242 48 R CA -0.114 55.764 56.100 -0.370 0.000 1.105 48 R CB 0.203 30.385 30.300 -0.197 0.000 1.116 48 R HN 0.552 nan 8.270 nan 0.000 0.523 49 V N 1.843 121.126 119.914 -1.051 0.000 2.490 49 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 49 V C 1.952 177.838 176.094 -0.346 0.000 1.061 49 V CA 2.117 63.785 62.300 -1.054 0.000 1.064 49 V CB -0.434 30.715 31.823 -1.122 0.000 0.670 49 V HN 0.640 nan 8.190 nan 0.000 0.461 50 D N -0.791 119.289 120.400 -0.533 0.000 2.309 50 D HA -0.245 4.395 4.640 -0.001 0.000 0.212 50 D C 1.664 177.837 176.300 -0.212 0.000 0.968 50 D CA 1.238 54.873 54.000 -0.609 0.000 0.882 50 D CB -0.483 39.659 40.800 -1.097 0.000 0.918 50 D HN 0.585 nan 8.370 nan 0.000 0.503 51 H N -1.101 117.874 119.070 -0.158 0.000 2.544 51 H HA 0.056 4.612 4.556 -0.001 0.000 0.269 51 H C -0.018 175.379 175.328 0.116 0.000 0.970 51 H CA -0.206 55.827 56.048 -0.026 0.000 1.219 51 H CB 0.168 29.927 29.762 -0.005 0.000 1.421 51 H HN 0.092 nan 8.280 nan 0.000 0.555 52 F N 1.572 121.580 119.950 0.097 0.000 2.472 52 F HA 0.040 4.567 4.527 0.001 0.000 0.364 52 F C 1.282 177.153 175.800 0.118 0.000 1.090 52 F CA -0.101 57.993 58.000 0.157 0.000 1.188 52 F CB 0.659 39.786 39.000 0.211 0.000 1.105 52 F HN -0.097 nan 8.300 nan 0.000 0.536 53 M N 2.745 122.170 119.600 -0.292 0.000 2.492 53 M HA -0.073 4.407 4.480 -0.001 0.000 0.262 53 M C 0.645 176.776 176.300 -0.281 0.000 1.090 53 M CA 0.819 55.982 55.300 -0.229 0.000 1.110 53 M CB -0.080 32.409 32.600 -0.185 0.000 1.407 53 M HN 0.479 nan 8.290 nan 0.000 0.470 54 D N 0.920 120.942 120.400 -0.630 0.000 2.706 54 D HA 0.120 4.759 4.640 -0.001 0.000 0.236 54 D C 1.341 177.712 176.300 0.118 0.000 1.231 54 D CA 0.038 53.865 54.000 -0.288 0.000 0.828 54 D CB -0.037 40.540 40.800 -0.371 0.000 1.015 54 D HN 0.435 nan 8.370 nan 0.000 0.484 55 I N -2.782 117.918 120.570 0.217 0.000 2.916 55 I HA -0.052 4.118 4.170 -0.001 0.000 0.267 55 I C 1.958 178.291 176.117 0.360 0.000 1.263 55 I CA 0.479 61.994 61.300 0.359 0.000 1.471 55 I CB -0.209 37.983 38.000 0.319 0.000 1.089 55 I HN -0.071 nan 8.210 nan 0.000 0.468 56 A N 0.750 123.694 122.820 0.207 0.000 2.019 56 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 56 A C 1.692 179.339 177.584 0.105 0.000 1.164 56 A CA 1.312 53.401 52.037 0.088 0.000 0.644 56 A CB -0.404 18.596 19.000 0.001 0.000 0.805 56 A HN 0.498 nan 8.150 nan 0.000 0.449 57 S N -0.925 114.875 115.700 0.166 0.000 2.438 57 S HA 0.365 4.835 4.470 -0.001 0.000 0.316 57 S C 0.996 175.721 174.600 0.210 0.000 1.084 57 S CA 0.008 58.302 58.200 0.156 0.000 1.107 57 S CB 0.814 64.091 63.200 0.128 0.000 0.981 57 S HN 0.352 nan 8.310 nan 0.000 0.466 58 T N 4.217 118.879 114.554 0.180 0.000 2.803 58 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 58 T C 1.785 176.565 174.700 0.132 0.000 1.052 58 T CA 1.828 64.018 62.100 0.150 0.000 1.136 58 T CB -0.270 68.659 68.868 0.101 0.000 0.864 58 T HN 0.725 nan 8.240 nan 0.000 0.467 59 Q N 1.079 120.950 119.800 0.118 0.000 2.119 59 Q HA -0.033 4.306 4.340 -0.001 0.000 0.201 59 Q C 2.381 178.467 176.000 0.142 0.000 0.972 59 Q CA 1.594 57.458 55.803 0.103 0.000 0.847 59 Q CB -0.403 28.383 28.738 0.080 0.000 0.903 59 Q HN 0.374 nan 8.270 nan 0.000 0.433 60 S N -0.887 114.936 115.700 0.205 0.000 2.368 60 S HA -0.103 4.367 4.470 -0.001 0.000 0.224 60 S C 1.877 176.684 174.600 0.344 0.000 1.029 60 S CA 1.173 59.557 58.200 0.308 0.000 0.988 60 S CB -0.334 63.103 63.200 0.395 0.000 0.838 60 S HN 0.275 nan 8.310 nan 0.000 0.462 61 V N 2.350 122.472 119.914 0.348 0.000 2.295 61 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 61 V C 2.149 178.390 176.094 0.244 0.000 1.049 61 V CA 1.550 64.016 62.300 0.277 0.000 1.024 61 V CB -0.720 31.282 31.823 0.298 0.000 0.648 61 V HN 0.435 nan 8.190 nan 0.000 0.447 62 L N -0.471 120.851 121.223 0.165 0.000 2.141 62 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 62 L C 2.531 179.428 176.870 0.044 0.000 1.094 62 L CA 1.649 56.547 54.840 0.097 0.000 0.763 62 L CB -0.919 41.170 42.059 0.050 0.000 0.908 62 L HN 0.368 nan 8.230 nan 0.000 0.437 63 T N -0.135 114.449 114.554 0.051 0.000 2.857 63 T HA -0.054 4.296 4.350 -0.001 0.000 0.266 63 T C 2.040 176.701 174.700 -0.065 0.000 1.048 63 T CA 1.130 63.239 62.100 0.015 0.000 1.139 63 T CB -0.064 68.839 68.868 0.059 0.000 0.874 63 T HN 0.416 nan 8.240 nan 0.000 0.455 64 A N 1.382 124.125 122.820 -0.127 0.000 1.930 64 A HA 0.247 4.566 4.320 -0.001 0.000 0.217 64 A C 2.591 179.808 177.584 -0.613 0.000 1.175 64 A CA 1.605 53.405 52.037 -0.394 0.000 0.627 64 A CB -0.921 17.668 19.000 -0.686 0.000 0.815 64 A HN 0.485 nan 8.150 nan 0.000 0.443 65 A N -0.390 122.182 122.820 -0.413 0.000 1.930 65 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 65 A C 2.249 179.723 177.584 -0.183 0.000 1.175 65 A CA 1.541 53.408 52.037 -0.283 0.000 0.627 65 A CB -0.469 18.603 19.000 0.120 0.000 0.815 65 A HN 0.510 nan 8.150 nan 0.000 0.443 66 R N -0.414 120.014 120.500 -0.120 0.000 2.092 66 R HA -0.074 4.265 4.340 -0.001 0.000 0.231 66 R C 1.924 178.161 176.300 -0.104 0.000 1.119 66 R CA 1.507 57.558 56.100 -0.082 0.000 0.970 66 R CB -0.327 29.944 30.300 -0.048 0.000 0.864 66 R HN 0.331 nan 8.270 nan 0.000 0.440 67 V N 1.217 121.043 119.914 -0.147 0.000 2.343 67 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 67 V C 2.295 178.291 176.094 -0.163 0.000 1.051 67 V CA 1.817 64.031 62.300 -0.142 0.000 1.036 67 V CB -0.274 31.455 31.823 -0.157 0.000 0.654 67 V HN 0.316 nan 8.190 nan 0.000 0.451 68 I N -0.976 119.444 120.570 -0.250 0.000 2.142 68 I HA -0.206 3.963 4.170 -0.001 0.000 0.240 68 I C 2.772 178.823 176.117 -0.111 0.000 1.078 68 I CA 1.319 62.483 61.300 -0.227 0.000 1.343 68 I CB -0.543 37.247 38.000 -0.350 0.000 1.046 68 I HN 0.160 nan 8.210 nan 0.000 0.405 69 R N 0.861 121.305 120.500 -0.092 0.000 2.117 69 R HA -0.198 4.142 4.340 -0.001 0.000 0.243 69 R C 1.655 177.938 176.300 -0.030 0.000 1.143 69 R CA 1.648 57.725 56.100 -0.038 0.000 0.968 69 R CB -0.658 29.624 30.300 -0.030 0.000 0.863 69 R HN 0.419 nan 8.270 nan 0.000 0.444 70 D N -0.516 119.858 120.400 -0.043 0.000 2.234 70 D HA -0.012 4.628 4.640 -0.001 0.000 0.205 70 D C 1.588 177.874 176.300 -0.023 0.000 0.962 70 D CA 1.073 55.056 54.000 -0.030 0.000 0.855 70 D CB 0.015 40.795 40.800 -0.033 0.000 0.951 70 D HN 0.196 nan 8.370 nan 0.000 0.500 71 A N -0.136 122.667 122.820 -0.029 0.000 1.970 71 A HA 0.085 4.404 4.320 -0.001 0.000 0.216 71 A C 1.257 178.846 177.584 0.008 0.000 1.170 71 A CA 0.663 52.693 52.037 -0.013 0.000 0.645 71 A CB 0.020 19.006 19.000 -0.022 0.000 0.816 71 A HN 0.148 nan 8.150 nan 0.000 0.447 72 M N 0.177 119.786 119.600 0.015 0.000 2.353 72 M HA 0.213 4.693 4.480 -0.001 0.000 0.218 72 M C -2.300 174.018 176.300 0.029 0.000 1.044 72 M CA -1.179 54.142 55.300 0.035 0.000 0.615 72 M CB 2.252 34.906 32.600 0.089 0.000 1.531 72 M HN 0.040 nan 8.290 nan 0.000 0.378 73 P HA -0.108 nan 4.420 nan 0.000 0.242 73 P C -0.006 177.303 177.300 0.016 0.000 1.197 73 P CA 1.169 64.276 63.100 0.012 0.000 0.765 73 P CB 0.129 31.831 31.700 0.002 0.000 0.936 74 D N -1.382 119.027 120.400 0.016 0.000 2.423 74 D HA 0.016 4.656 4.640 -0.001 0.000 0.212 74 D C 0.765 177.080 176.300 0.024 0.000 1.060 74 D CA -0.044 53.963 54.000 0.012 0.000 0.872 74 D CB -0.035 40.760 40.800 -0.007 0.000 1.012 74 D HN 0.056 nan 8.370 nan 0.000 0.503 75 I N 2.853 123.450 120.570 0.044 0.000 2.471 75 I HA 0.205 4.374 4.170 -0.001 0.000 0.286 75 I C -2.215 173.964 176.117 0.104 0.000 1.079 75 I CA -2.279 59.070 61.300 0.082 0.000 1.398 75 I CB 0.498 38.592 38.000 0.156 0.000 1.403 75 I HN -0.312 nan 8.210 nan 0.000 0.530 76 P HA 0.057 nan 4.420 nan 0.000 0.265 76 P C -0.586 176.794 177.300 0.134 0.000 1.193 76 P CA -0.122 63.044 63.100 0.110 0.000 0.765 76 P CB 0.509 32.270 31.700 0.101 0.000 0.823 77 L N 5.459 126.764 121.223 0.136 0.000 2.305 77 L HA 0.517 4.857 4.340 -0.001 0.000 0.284 77 L C -1.310 175.672 176.870 0.188 0.000 1.013 77 L CA -0.802 54.133 54.840 0.159 0.000 0.819 77 L CB 1.157 43.304 42.059 0.148 0.000 1.227 77 L HN 0.123 nan 8.230 nan 0.000 0.417 78 L N 5.695 127.037 121.223 0.198 0.000 2.272 78 L HA 0.505 4.845 4.340 -0.001 0.000 0.289 78 L C -1.296 175.736 176.870 0.270 0.000 1.032 78 L CA -0.041 54.930 54.840 0.217 0.000 0.810 78 L CB 1.009 43.176 42.059 0.179 0.000 1.205 78 L HN 0.597 nan 8.230 nan 0.000 0.422 79 F N 4.583 124.607 119.950 0.124 0.000 2.371 79 F HA 0.575 5.102 4.527 -0.001 0.000 0.363 79 F C -0.324 175.497 175.800 0.036 0.000 1.122 79 F CA 0.055 58.112 58.000 0.095 0.000 1.129 79 F CB 0.817 39.862 39.000 0.075 0.000 1.173 79 F HN 0.547 nan 8.300 nan 0.000 0.489 80 T N 7.744 122.070 114.554 -0.381 0.000 2.864 80 T HA 0.262 4.612 4.350 -0.001 0.000 0.299 80 T C -1.339 173.116 174.700 -0.410 0.000 1.011 80 T CA -0.302 61.647 62.100 -0.253 0.000 0.975 80 T CB 0.449 69.263 68.868 -0.090 0.000 0.962 80 T HN 0.423 nan 8.240 nan 0.000 0.448 81 F N 4.127 123.892 119.950 -0.309 0.000 2.361 81 F HA 0.661 5.187 4.527 -0.002 0.000 0.364 81 F C 0.145 175.932 175.800 -0.022 0.000 1.120 81 F CA -1.199 56.673 58.000 -0.213 0.000 1.102 81 F CB 0.643 39.583 39.000 -0.099 0.000 1.183 81 F HN 0.307 nan 8.300 nan 0.000 0.476 82 R N 4.365 124.505 120.500 -0.598 0.000 2.207 82 R HA 0.339 4.678 4.340 -0.001 0.000 0.334 82 R C -0.460 175.553 176.300 -0.478 0.000 1.013 82 R CA -0.322 55.543 56.100 -0.391 0.000 0.858 82 R CB 0.450 30.524 30.300 -0.376 0.000 1.094 82 R HN 0.692 nan 8.270 nan 0.000 0.457 83 S N 3.099 118.705 115.700 -0.156 0.000 2.585 83 S HA 0.247 4.717 4.470 -0.001 0.000 0.273 83 S C 1.302 175.813 174.600 -0.149 0.000 1.339 83 S CA -0.199 57.975 58.200 -0.044 0.000 1.028 83 S CB 1.592 64.803 63.200 0.018 0.000 0.906 83 S HN 0.698 nan 8.310 nan 0.000 0.528 84 A N 2.342 125.094 122.820 -0.113 0.000 2.019 84 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 84 A C 2.126 179.629 177.584 -0.135 0.000 1.164 84 A CA 1.524 53.469 52.037 -0.153 0.000 0.644 84 A CB -0.854 18.083 19.000 -0.105 0.000 0.805 84 A HN 1.013 nan 8.150 nan 0.000 0.449 85 K N -0.280 120.079 120.400 -0.069 0.000 2.362 85 K HA -0.052 4.268 4.320 -0.001 0.000 0.200 85 K C 0.383 176.979 176.600 -0.008 0.000 1.046 85 K CA 1.409 57.685 56.287 -0.018 0.000 0.952 85 K CB -0.043 32.470 32.500 0.021 0.000 0.753 85 K HN 0.486 nan 8.250 nan 0.000 0.466 86 E N 0.386 120.542 120.200 -0.074 0.000 2.815 86 E HA 0.128 4.478 4.350 -0.001 0.000 0.211 86 E C -0.078 176.318 176.600 -0.340 0.000 1.004 86 E CA 0.019 56.390 56.400 -0.049 0.000 1.173 86 E CB 1.020 30.745 29.700 0.043 0.000 1.163 86 E HN 0.565 nan 8.360 nan 0.000 0.449 87 G N 0.941 109.359 108.800 -0.636 0.000 2.157 87 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 87 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 87 G C 0.592 175.113 174.900 -0.631 0.000 0.979 87 G CA -0.147 44.275 45.100 -1.129 0.000 0.650 87 G HN 0.500 nan 8.290 nan 0.000 0.529 88 G N -0.950 107.588 108.800 -0.438 0.000 2.588 88 G HA2 0.528 4.487 3.960 -0.001 0.000 0.281 88 G HA3 0.528 4.487 3.960 -0.001 0.000 0.281 88 G C 0.703 175.389 174.900 -0.355 0.000 1.236 88 G CA 0.274 45.142 45.100 -0.387 0.000 0.969 88 G HN 0.096 nan 8.290 nan 0.000 0.504 89 E N -0.581 119.375 120.200 -0.407 0.000 2.385 89 E HA 0.059 4.409 4.350 -0.001 0.000 0.194 89 E C 0.834 177.299 176.600 -0.225 0.000 1.013 89 E CA 0.731 56.910 56.400 -0.368 0.000 0.866 89 E CB 0.436 29.801 29.700 -0.560 0.000 0.832 89 E HN 0.519 nan 8.360 nan 0.000 0.500 90 Q N -0.678 119.018 119.800 -0.174 0.000 2.553 90 Q HA 0.409 4.748 4.340 -0.001 0.000 0.293 90 Q C -1.068 175.003 176.000 0.118 0.000 1.038 90 Q CA -0.522 55.286 55.803 0.008 0.000 0.777 90 Q CB 2.403 31.228 28.738 0.145 0.000 1.487 90 Q HN -0.156 nan 8.270 nan 0.000 0.426 91 T N 1.669 116.299 114.554 0.128 0.000 2.807 91 T HA 0.747 5.097 4.350 -0.001 0.000 0.279 91 T C -0.373 174.404 174.700 0.128 0.000 0.993 91 T CA -0.556 61.617 62.100 0.121 0.000 0.970 91 T CB 0.551 69.445 68.868 0.044 0.000 0.950 91 T HN 0.522 nan 8.240 nan 0.000 0.441 92 I N -0.956 119.674 120.570 0.099 0.000 3.174 92 I HA 0.730 4.899 4.170 -0.001 0.000 0.313 92 I C 0.131 176.262 176.117 0.023 0.000 1.155 92 I CA -1.350 59.977 61.300 0.044 0.000 0.977 92 I CB 2.126 40.101 38.000 -0.041 0.000 1.248 92 I HN 0.598 nan 8.210 nan 0.000 0.453 93 T N -0.927 113.656 114.554 0.049 0.000 2.898 93 T HA 0.161 4.511 4.350 -0.001 0.000 0.301 93 T C 0.968 175.702 174.700 0.057 0.000 1.049 93 T CA 0.038 62.162 62.100 0.041 0.000 1.095 93 T CB 0.967 69.862 68.868 0.045 0.000 0.976 93 T HN 0.734 nan 8.240 nan 0.000 0.539 94 T N 1.247 115.824 114.554 0.037 0.000 2.720 94 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 94 T C 2.129 176.906 174.700 0.128 0.000 1.037 94 T CA 1.134 63.275 62.100 0.068 0.000 1.144 94 T CB -0.238 68.654 68.868 0.039 0.000 0.864 94 T HN 0.535 nan 8.240 nan 0.000 0.444 95 Q N 0.121 119.973 119.800 0.085 0.000 2.119 95 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 95 Q C 2.185 178.244 176.000 0.098 0.000 0.972 95 Q CA 1.436 57.283 55.803 0.073 0.000 0.847 95 Q CB -0.489 28.277 28.738 0.046 0.000 0.903 95 Q HN 0.617 nan 8.270 nan 0.000 0.433 96 H N -0.425 118.643 119.070 -0.004 0.000 2.357 96 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 96 H C 1.737 177.035 175.328 -0.050 0.000 1.082 96 H CA 1.648 57.673 56.048 -0.038 0.000 1.342 96 H CB -0.410 29.316 29.762 -0.060 0.000 1.389 96 H HN 0.282 nan 8.280 nan 0.000 0.511 97 Y N 0.668 120.824 120.300 -0.240 0.000 2.128 97 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 97 Y C 2.230 178.030 175.900 -0.167 0.000 1.154 97 Y CA 1.954 59.874 58.100 -0.301 0.000 1.149 97 Y CB -0.531 37.819 38.460 -0.183 0.000 0.976 97 Y HN 0.207 nan 8.280 nan 0.000 0.505 98 L N -0.907 120.276 121.223 -0.066 0.000 2.141 98 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 98 L C 2.288 179.050 176.870 -0.179 0.000 1.094 98 L CA 1.668 56.425 54.840 -0.138 0.000 0.763 98 L CB -0.909 41.138 42.059 -0.021 0.000 0.908 98 L HN 0.235 nan 8.230 nan 0.000 0.437 99 T N 0.312 114.784 114.554 -0.137 0.000 2.777 99 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 99 T C 2.014 176.612 174.700 -0.170 0.000 1.040 99 T CA 1.069 63.097 62.100 -0.121 0.000 1.141 99 T CB -0.180 68.678 68.868 -0.017 0.000 0.868 99 T HN 0.183 nan 8.240 nan 0.000 0.444 100 L N 1.140 122.214 121.223 -0.249 0.000 2.046 100 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 100 L C 2.677 179.392 176.870 -0.258 0.000 1.077 100 L CA 1.088 55.802 54.840 -0.210 0.000 0.747 100 L CB -0.605 41.323 42.059 -0.218 0.000 0.896 100 L HN 0.269 nan 8.230 nan 0.000 0.432 101 N N 0.285 118.820 118.700 -0.275 0.000 2.106 101 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 101 N C 1.939 177.298 175.510 -0.251 0.000 1.029 101 N CA 1.249 54.121 53.050 -0.296 0.000 0.848 101 N CB -0.152 38.166 38.487 -0.281 0.000 1.007 101 N HN 0.356 nan 8.380 nan 0.000 0.423 102 R N 0.853 121.242 120.500 -0.185 0.000 2.092 102 R HA 0.040 4.380 4.340 -0.001 0.000 0.231 102 R C 2.253 178.511 176.300 -0.070 0.000 1.119 102 R CA 1.149 57.195 56.100 -0.089 0.000 0.970 102 R CB -0.246 29.883 30.300 -0.286 0.000 0.864 102 R HN 0.167 nan 8.270 nan 0.000 0.440 103 A N 1.440 124.168 122.820 -0.153 0.000 1.898 103 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 103 A C 2.396 179.851 177.584 -0.214 0.000 1.181 103 A CA 1.531 53.483 52.037 -0.142 0.000 0.620 103 A CB -0.593 18.339 19.000 -0.113 0.000 0.819 103 A HN 0.372 nan 8.150 nan 0.000 0.442 104 A N 0.048 122.637 122.820 -0.385 0.000 1.902 104 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 104 A C 2.121 179.500 177.584 -0.341 0.000 1.181 104 A CA 1.546 53.264 52.037 -0.532 0.000 0.623 104 A CB -0.628 17.576 19.000 -1.328 0.000 0.818 104 A HN 0.495 nan 8.150 nan 0.000 0.443 105 I N -0.256 120.139 120.570 -0.292 0.000 2.179 105 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 105 I C 2.030 177.940 176.117 -0.346 0.000 1.088 105 I CA 1.558 62.708 61.300 -0.251 0.000 1.357 105 I CB -0.461 37.428 38.000 -0.184 0.000 1.051 105 I HN 0.269 nan 8.210 nan 0.000 0.409 106 D N 0.627 120.824 120.400 -0.338 0.000 2.104 106 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 106 D C 2.332 178.523 176.300 -0.181 0.000 0.994 106 D CA 1.469 55.265 54.000 -0.341 0.000 0.830 106 D CB -0.102 40.609 40.800 -0.148 0.000 0.959 106 D HN 0.199 nan 8.370 nan 0.000 0.452 107 S N -0.739 114.879 115.700 -0.138 0.000 2.469 107 S HA 0.047 4.516 4.470 -0.001 0.000 0.238 107 S C 1.667 176.228 174.600 -0.065 0.000 0.998 107 S CA 0.910 59.060 58.200 -0.084 0.000 0.957 107 S CB 0.092 63.246 63.200 -0.077 0.000 0.764 107 S HN 0.505 nan 8.310 nan 0.000 0.514 108 G N 0.818 109.570 108.800 -0.079 0.000 2.153 108 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.252 108 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.252 108 G C 0.550 175.430 174.900 -0.034 0.000 0.994 108 G CA 0.516 45.587 45.100 -0.048 0.000 0.698 108 G HN 0.515 nan 8.290 nan 0.000 0.521 109 L N -0.522 120.677 121.223 -0.040 0.000 2.416 109 L HA 0.305 4.644 4.340 -0.001 0.000 0.216 109 L C 1.483 178.364 176.870 0.020 0.000 1.098 109 L CA 0.940 55.773 54.840 -0.012 0.000 0.840 109 L CB 0.139 42.191 42.059 -0.011 0.000 0.981 109 L HN 0.422 nan 8.230 nan 0.000 0.462 110 V N -5.083 114.837 119.914 0.009 0.000 2.815 110 V HA 0.409 4.529 4.120 -0.001 0.000 0.314 110 V C 0.028 176.151 176.094 0.048 0.000 1.064 110 V CA -0.749 61.590 62.300 0.065 0.000 0.952 110 V CB 2.171 34.057 31.823 0.105 0.000 1.020 110 V HN -0.019 nan 8.190 nan 0.000 0.439 111 D N 2.013 122.468 120.400 0.092 0.000 2.301 111 D HA 0.264 4.904 4.640 -0.001 0.000 0.206 111 D C 0.325 176.700 176.300 0.124 0.000 0.979 111 D CA 1.296 55.352 54.000 0.093 0.000 0.874 111 D CB 0.667 41.544 40.800 0.129 0.000 0.968 111 D HN 0.581 nan 8.370 nan 0.000 0.510 112 M N 0.405 120.101 119.600 0.159 0.000 2.569 112 M HA 0.411 4.890 4.480 -0.001 0.000 0.279 112 M C -1.176 175.241 176.300 0.195 0.000 1.253 112 M CA -0.840 54.575 55.300 0.191 0.000 0.867 112 M CB 3.505 36.240 32.600 0.224 0.000 1.727 112 M HN -0.214 nan 8.290 nan 0.000 0.467 113 I N -2.346 118.335 120.570 0.184 0.000 2.785 113 I HA 0.650 4.819 4.170 -0.001 0.000 0.302 113 I C -1.248 174.987 176.117 0.197 0.000 1.069 113 I CA -0.637 60.794 61.300 0.218 0.000 1.045 113 I CB 2.086 40.170 38.000 0.139 0.000 1.236 113 I HN 0.539 nan 8.210 nan 0.000 0.429 114 D N 4.609 125.135 120.400 0.209 0.000 2.233 114 D HA 0.420 5.059 4.640 -0.001 0.000 0.240 114 D C -1.663 174.757 176.300 0.199 0.000 1.074 114 D CA -0.279 53.834 54.000 0.188 0.000 0.838 114 D CB 2.139 43.045 40.800 0.176 0.000 1.124 114 D HN 0.514 nan 8.370 nan 0.000 0.475 115 L N 3.741 125.077 121.223 0.189 0.000 2.349 115 L HA 0.325 4.664 4.340 -0.001 0.000 0.278 115 L C -0.390 176.605 176.870 0.209 0.000 0.996 115 L CA -0.514 54.461 54.840 0.225 0.000 0.825 115 L CB 1.683 43.834 42.059 0.152 0.000 1.243 115 L HN 0.324 nan 8.230 nan 0.000 0.412 116 E N 4.527 124.884 120.200 0.262 0.000 2.344 116 E HA 0.035 4.385 4.350 -0.001 0.000 0.270 116 E C 0.950 177.593 176.600 0.071 0.000 1.021 116 E CA -0.106 56.377 56.400 0.138 0.000 0.887 116 E CB 1.185 30.955 29.700 0.117 0.000 0.997 116 E HN 0.667 nan 8.360 nan 0.000 0.429 117 L N 3.481 124.670 121.223 -0.056 0.000 2.013 117 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 117 L C 1.143 178.039 176.870 0.043 0.000 1.073 117 L CA 1.592 56.371 54.840 -0.101 0.000 0.753 117 L CB -0.034 41.814 42.059 -0.352 0.000 0.890 117 L HN 0.635 nan 8.230 nan 0.000 0.432 118 F N 0.032 120.010 119.950 0.046 0.000 2.754 118 F HA -0.004 4.523 4.527 0.000 0.000 0.303 118 F C 2.282 178.086 175.800 0.007 0.000 1.196 118 F CA 0.236 58.252 58.000 0.026 0.000 1.416 118 F CB -1.451 37.563 39.000 0.025 0.000 1.092 118 F HN 0.042 nan 8.300 nan 0.000 0.541 119 T N -0.695 113.961 114.554 0.171 0.000 2.904 119 T HA 0.262 4.611 4.350 -0.001 0.000 0.267 119 T C 1.084 175.839 174.700 0.092 0.000 1.059 119 T CA 1.283 63.432 62.100 0.082 0.000 1.137 119 T CB -0.334 68.596 68.868 0.104 0.000 0.879 119 T HN 0.423 nan 8.240 nan 0.000 0.467 120 G N 0.670 109.541 108.800 0.119 0.000 2.621 120 G HA2 0.098 4.057 3.960 -0.001 0.000 0.355 120 G HA3 0.098 4.057 3.960 -0.001 0.000 0.355 120 G C -0.392 174.562 174.900 0.091 0.000 1.509 120 G CA -0.512 44.643 45.100 0.092 0.000 1.000 120 G HN -0.022 nan 8.290 nan 0.000 0.646 121 D N 1.204 121.655 120.400 0.085 0.000 2.126 121 D HA -0.131 4.508 4.640 -0.001 0.000 0.190 121 D C 2.788 179.125 176.300 0.061 0.000 1.001 121 D CA 2.672 56.717 54.000 0.074 0.000 0.841 121 D CB -0.089 40.750 40.800 0.065 0.000 0.949 121 D HN 0.862 nan 8.370 nan 0.000 0.446 122 A N 0.736 123.586 122.820 0.051 0.000 1.902 122 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 122 A C 1.828 179.438 177.584 0.044 0.000 1.181 122 A CA 1.872 53.934 52.037 0.042 0.000 0.623 122 A CB -0.443 18.577 19.000 0.033 0.000 0.818 122 A HN 0.104 nan 8.150 nan 0.000 0.443 123 D N -0.273 120.158 120.400 0.052 0.000 2.123 123 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 123 D C 2.304 178.644 176.300 0.067 0.000 0.976 123 D CA 1.873 55.907 54.000 0.057 0.000 0.831 123 D CB -0.525 40.321 40.800 0.077 0.000 0.974 123 D HN 0.445 nan 8.370 nan 0.000 0.469 124 V N -0.152 119.811 119.914 0.082 0.000 2.358 124 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 124 V C 2.069 178.196 176.094 0.055 0.000 1.047 124 V CA 1.366 63.716 62.300 0.083 0.000 1.035 124 V CB -0.616 31.263 31.823 0.093 0.000 0.658 124 V HN -0.022 nan 8.190 nan 0.000 0.452 125 K N 1.083 121.514 120.400 0.053 0.000 2.063 125 K HA -0.052 4.267 4.320 -0.001 0.000 0.208 125 K C 2.467 179.091 176.600 0.039 0.000 1.048 125 K CA 1.700 58.014 56.287 0.046 0.000 0.928 125 K CB -0.590 31.939 32.500 0.048 0.000 0.713 125 K HN 0.623 nan 8.250 nan 0.000 0.442 126 A N 0.879 123.722 122.820 0.038 0.000 1.898 126 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 126 A C 2.196 179.807 177.584 0.045 0.000 1.181 126 A CA 1.952 54.010 52.037 0.035 0.000 0.620 126 A CB -0.851 18.157 19.000 0.015 0.000 0.819 126 A HN 0.265 nan 8.150 nan 0.000 0.442 127 T N -0.493 114.080 114.554 0.032 0.000 2.867 127 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 127 T C 1.827 176.545 174.700 0.030 0.000 1.057 127 T CA 1.322 63.447 62.100 0.041 0.000 1.136 127 T CB -0.295 68.584 68.868 0.019 0.000 0.874 127 T HN 0.137 nan 8.240 nan 0.000 0.466 128 V N 2.142 122.039 119.914 -0.028 0.000 2.307 128 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 128 V C 2.384 178.327 176.094 -0.252 0.000 1.045 128 V CA 1.692 63.883 62.300 -0.182 0.000 1.024 128 V CB -0.494 31.256 31.823 -0.121 0.000 0.651 128 V HN 0.416 nan 8.190 nan 0.000 0.449 129 D N -1.160 119.216 120.400 -0.041 0.000 2.144 129 D HA -0.201 4.438 4.640 -0.001 0.000 0.199 129 D C 1.938 178.295 176.300 0.096 0.000 0.984 129 D CA 1.444 55.472 54.000 0.048 0.000 0.834 129 D CB -0.204 40.649 40.800 0.088 0.000 0.955 129 D HN 0.541 nan 8.370 nan 0.000 0.465 130 Y N 1.587 121.881 120.300 -0.010 0.000 2.163 130 Y HA -0.116 4.436 4.550 0.003 0.000 0.288 130 Y C 2.324 178.284 175.900 0.101 0.000 1.136 130 Y CA 1.326 59.463 58.100 0.062 0.000 1.147 130 Y CB -0.464 38.011 38.460 0.025 0.000 0.987 130 Y HN -0.060 nan 8.280 nan 0.000 0.509 131 A N -0.477 122.358 122.820 0.024 0.000 1.865 131 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 131 A C 1.980 179.548 177.584 -0.026 0.000 1.191 131 A CA 2.138 54.140 52.037 -0.059 0.000 0.623 131 A CB -1.333 17.607 19.000 -0.100 0.000 0.826 131 A HN 0.734 nan 8.150 nan 0.000 0.444 132 H N -0.866 118.189 119.070 -0.025 0.000 2.353 132 H HA -0.000 4.556 4.556 0.000 0.000 0.300 132 H C 2.448 177.709 175.328 -0.112 0.000 1.090 132 H CA 0.679 56.691 56.048 -0.062 0.000 1.327 132 H CB -0.013 29.747 29.762 -0.004 0.000 1.383 132 H HN 0.567 nan 8.280 nan 0.000 0.508 133 A N 0.558 123.371 122.820 -0.011 0.000 2.019 133 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 133 A C 1.209 178.565 177.584 -0.381 0.000 1.164 133 A CA 1.521 53.446 52.037 -0.187 0.000 0.644 133 A CB -0.429 18.433 19.000 -0.230 0.000 0.805 133 A HN 0.482 nan 8.150 nan 0.000 0.449 134 H N -1.917 117.015 119.070 -0.230 0.000 2.517 134 H HA 0.190 4.746 4.556 -0.001 0.000 0.282 134 H C 0.443 175.658 175.328 -0.188 0.000 1.023 134 H CA 0.315 56.219 56.048 -0.240 0.000 1.169 134 H CB 0.132 29.686 29.762 -0.347 0.000 1.454 134 H HN 0.509 nan 8.280 nan 0.000 0.556 135 N N 0.197 118.830 118.700 -0.112 0.000 2.754 135 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 135 N C -1.478 173.851 175.510 -0.302 0.000 1.093 135 N CA 0.465 53.398 53.050 -0.195 0.000 0.699 135 N CB -1.293 37.106 38.487 -0.147 0.000 1.016 135 N HN 0.103 nan 8.380 nan 0.000 0.552 136 V N 1.541 121.312 119.914 -0.238 0.000 2.628 136 V HA 0.492 4.612 4.120 -0.001 0.000 0.306 136 V C -0.067 175.906 176.094 -0.201 0.000 1.045 136 V CA -0.722 61.444 62.300 -0.224 0.000 0.905 136 V CB 1.316 33.086 31.823 -0.088 0.000 0.997 136 V HN 0.093 nan 8.190 nan 0.000 0.436 137 Y N 2.304 122.682 120.300 0.131 0.000 2.352 137 Y HA 0.566 5.112 4.550 -0.006 0.000 0.326 137 Y C 0.248 176.230 175.900 0.136 0.000 1.166 137 Y CA -0.843 57.355 58.100 0.163 0.000 1.182 137 Y CB 1.531 40.060 38.460 0.115 0.000 1.216 137 Y HN 0.313 nan 8.280 nan 0.000 0.474 138 V N 3.883 123.997 119.914 0.334 0.000 2.370 138 V HA 0.328 4.447 4.120 -0.001 0.000 0.283 138 V C -0.511 175.694 176.094 0.185 0.000 1.023 138 V CA -0.965 61.453 62.300 0.198 0.000 0.857 138 V CB 1.369 33.259 31.823 0.110 0.000 0.985 138 V HN 0.494 nan 8.190 nan 0.000 0.443 139 V N 6.448 126.460 119.914 0.162 0.000 2.318 139 V HA 0.365 4.484 4.120 -0.001 0.000 0.271 139 V C 0.140 176.307 176.094 0.122 0.000 1.030 139 V CA -0.169 62.214 62.300 0.139 0.000 0.844 139 V CB 1.215 33.132 31.823 0.156 0.000 1.015 139 V HN 0.887 nan 8.190 nan 0.000 0.460 140 M N 5.344 124.998 119.600 0.090 0.000 2.188 140 M HA 0.498 4.978 4.480 -0.001 0.000 0.357 140 M C 0.200 176.514 176.300 0.024 0.000 1.204 140 M CA 0.148 55.486 55.300 0.064 0.000 1.095 140 M CB 1.174 33.802 32.600 0.046 0.000 1.604 140 M HN 0.800 nan 8.290 nan 0.000 0.464 141 S N 4.214 119.924 115.700 0.017 0.000 2.667 141 S HA 0.686 5.156 4.470 -0.001 0.000 0.292 141 S C -1.108 173.390 174.600 -0.171 0.000 1.126 141 S CA -0.954 57.206 58.200 -0.067 0.000 0.881 141 S CB 2.047 65.292 63.200 0.074 0.000 1.132 141 S HN 0.867 nan 8.310 nan 0.000 0.492 142 N N 0.287 118.752 118.700 -0.393 0.000 2.452 142 N HA 0.313 5.053 4.740 -0.001 0.000 0.277 142 N C -2.311 172.894 175.510 -0.508 0.000 1.078 142 N CA -0.284 52.556 53.050 -0.350 0.000 0.947 142 N CB 1.605 39.832 38.487 -0.432 0.000 1.655 142 N HN 0.855 nan 8.380 nan 0.000 0.490 143 H N 0.413 119.488 119.070 0.008 0.000 2.717 143 H HA 0.365 4.920 4.556 -0.001 0.000 0.366 143 H C -1.324 174.086 175.328 0.136 0.000 1.132 143 H CA -0.607 55.479 56.048 0.064 0.000 1.180 143 H CB 1.966 31.846 29.762 0.197 0.000 1.678 143 H HN 0.332 nan 8.280 nan 0.000 0.537 144 D N 2.394 122.887 120.400 0.155 0.000 2.469 144 D HA 0.128 4.768 4.640 -0.001 0.000 0.251 144 D C -0.446 175.883 176.300 0.049 0.000 1.173 144 D CA -0.432 53.667 54.000 0.165 0.000 0.882 144 D CB 0.563 41.426 40.800 0.105 0.000 1.129 144 D HN 0.395 nan 8.370 nan 0.000 0.549 145 F N 1.635 121.538 119.950 -0.079 0.000 2.773 145 F HA 0.155 4.681 4.527 -0.001 0.000 0.304 145 F C 1.425 176.957 175.800 -0.446 0.000 1.129 145 F CA 0.326 58.170 58.000 -0.259 0.000 1.378 145 F CB 0.289 39.087 39.000 -0.336 0.000 1.095 145 F HN 0.515 nan 8.300 nan 0.000 0.565 146 H N -1.803 117.351 119.070 0.139 0.000 2.927 146 H HA 0.217 4.772 4.556 -0.001 0.000 0.255 146 H C 0.494 175.848 175.328 0.044 0.000 0.974 146 H CA 0.257 56.357 56.048 0.086 0.000 1.199 146 H CB 0.578 30.388 29.762 0.081 0.000 1.447 146 H HN 0.209 nan 8.280 nan 0.000 0.467 147 Q N -0.956 118.915 119.800 0.118 0.000 2.832 147 Q HA 0.431 4.771 4.340 -0.001 0.000 0.322 147 Q C -1.477 174.541 176.000 0.030 0.000 0.842 147 Q CA -1.090 54.753 55.803 0.067 0.000 0.780 147 Q CB 1.628 30.413 28.738 0.078 0.000 1.411 147 Q HN -0.106 nan 8.270 nan 0.000 0.490 148 T N 2.889 117.455 114.554 0.020 0.000 2.809 148 T HA 0.498 4.848 4.350 -0.001 0.000 0.296 148 T C -2.451 172.258 174.700 0.016 0.000 1.015 148 T CA -1.044 61.060 62.100 0.006 0.000 0.954 148 T CB 1.140 70.005 68.868 -0.005 0.000 0.950 148 T HN 0.416 nan 8.240 nan 0.000 0.450 149 P HA 0.231 nan 4.420 nan 0.000 0.275 149 P C 0.150 177.458 177.300 0.014 0.000 1.266 149 P CA -0.555 62.559 63.100 0.023 0.000 0.793 149 P CB 0.446 32.167 31.700 0.035 0.000 1.074 150 S N -0.930 114.778 115.700 0.013 0.000 2.572 150 S HA 0.165 4.635 4.470 -0.001 0.000 0.267 150 S C 1.489 176.095 174.600 0.010 0.000 1.361 150 S CA 0.056 58.262 58.200 0.010 0.000 1.009 150 S CB -0.120 63.086 63.200 0.009 0.000 0.888 150 S HN 0.592 nan 8.310 nan 0.000 0.553 151 A N 0.605 123.431 122.820 0.011 0.000 1.930 151 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 151 A C 2.164 179.760 177.584 0.021 0.000 1.175 151 A CA 1.534 53.581 52.037 0.016 0.000 0.627 151 A CB -1.091 17.921 19.000 0.021 0.000 0.815 151 A HN 1.021 nan 8.150 nan 0.000 0.443 152 E N -0.214 119.997 120.200 0.019 0.000 2.077 152 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 152 E C 1.974 178.573 176.600 -0.001 0.000 0.989 152 E CA 1.468 57.875 56.400 0.012 0.000 0.800 152 E CB -0.165 29.541 29.700 0.010 0.000 0.746 152 E HN 0.756 nan 8.360 nan 0.000 0.452 153 E N -0.150 120.054 120.200 0.006 0.000 2.072 153 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 153 E C 2.191 178.797 176.600 0.010 0.000 0.985 153 E CA 1.115 57.522 56.400 0.012 0.000 0.801 153 E CB -0.001 29.713 29.700 0.024 0.000 0.750 153 E HN 0.329 nan 8.360 nan 0.000 0.452 154 M N -0.058 119.547 119.600 0.007 0.000 2.159 154 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 154 M C 2.259 178.554 176.300 -0.008 0.000 1.063 154 M CA 0.917 56.216 55.300 -0.001 0.000 1.110 154 M CB 0.032 32.629 32.600 -0.004 0.000 1.374 154 M HN 0.081 nan 8.290 nan 0.000 0.411 155 V N -0.752 119.158 119.914 -0.006 0.000 2.427 155 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 155 V C 2.370 178.418 176.094 -0.077 0.000 1.051 155 V CA 1.754 64.041 62.300 -0.021 0.000 1.048 155 V CB -0.424 31.399 31.823 0.001 0.000 0.666 155 V HN 0.415 nan 8.190 nan 0.000 0.456 156 S N -0.708 114.952 115.700 -0.067 0.000 2.368 156 S HA -0.150 4.320 4.470 -0.001 0.000 0.224 156 S C 2.138 176.716 174.600 -0.036 0.000 1.029 156 S CA 1.334 59.492 58.200 -0.070 0.000 0.988 156 S CB -0.195 62.980 63.200 -0.041 0.000 0.838 156 S HN 0.525 nan 8.310 nan 0.000 0.462 157 R N 0.593 121.084 120.500 -0.015 0.000 2.081 157 R HA 0.012 4.351 4.340 -0.001 0.000 0.235 157 R C 2.213 178.491 176.300 -0.036 0.000 1.131 157 R CA 1.163 57.253 56.100 -0.017 0.000 0.960 157 R CB -0.488 29.793 30.300 -0.032 0.000 0.856 157 R HN 0.352 nan 8.270 nan 0.000 0.436 158 L N 0.171 121.374 121.223 -0.034 0.000 2.131 158 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 158 L C 2.485 179.349 176.870 -0.010 0.000 1.092 158 L CA 1.393 56.221 54.840 -0.021 0.000 0.759 158 L CB -0.288 41.769 42.059 -0.003 0.000 0.903 158 L HN 0.156 nan 8.230 nan 0.000 0.435 159 R N -0.184 120.297 120.500 -0.031 0.000 2.115 159 R HA -0.141 4.199 4.340 -0.001 0.000 0.226 159 R C 2.277 178.571 176.300 -0.010 0.000 1.100 159 R CA 0.913 56.993 56.100 -0.032 0.000 0.980 159 R CB -0.158 30.074 30.300 -0.114 0.000 0.875 159 R HN 0.260 nan 8.270 nan 0.000 0.445 160 K N 0.960 121.354 120.400 -0.009 0.000 2.057 160 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 160 K C 2.050 178.661 176.600 0.019 0.000 1.050 160 K CA 1.178 57.472 56.287 0.012 0.000 0.935 160 K CB 0.077 32.592 32.500 0.025 0.000 0.715 160 K HN 0.067 nan 8.250 nan 0.000 0.439 161 M N 0.617 120.220 119.600 0.006 0.000 2.117 161 M HA -0.218 4.261 4.480 -0.001 0.000 0.262 161 M C 2.222 178.544 176.300 0.037 0.000 1.065 161 M CA 1.727 57.035 55.300 0.012 0.000 1.114 161 M CB -0.215 32.380 32.600 -0.007 0.000 1.361 161 M HN 0.222 nan 8.290 nan 0.000 0.408 162 Q N -0.112 119.710 119.800 0.036 0.000 2.079 162 Q HA -0.114 4.225 4.340 -0.001 0.000 0.200 162 Q C 2.265 178.299 176.000 0.057 0.000 0.974 162 Q CA 1.553 57.386 55.803 0.051 0.000 0.840 162 Q CB -0.267 28.501 28.738 0.050 0.000 0.898 162 Q HN 0.588 nan 8.270 nan 0.000 0.430 163 A N 0.954 123.802 122.820 0.046 0.000 1.972 163 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 163 A C 1.899 179.518 177.584 0.058 0.000 1.169 163 A CA 0.984 53.050 52.037 0.048 0.000 0.635 163 A CB -0.496 18.526 19.000 0.037 0.000 0.810 163 A HN 0.292 nan 8.150 nan 0.000 0.446 164 L N -1.162 120.097 121.223 0.059 0.000 2.610 164 L HA 0.160 4.500 4.340 -0.001 0.000 0.232 164 L C 1.597 178.518 176.870 0.085 0.000 1.149 164 L CA 0.524 55.403 54.840 0.066 0.000 0.872 164 L CB -0.327 41.768 42.059 0.059 0.000 0.992 164 L HN 0.600 nan 8.230 nan 0.000 0.447 165 G N -0.128 108.735 108.800 0.104 0.000 2.141 165 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.231 165 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.231 165 G C 0.409 175.430 174.900 0.202 0.000 0.984 165 G CA -0.090 45.109 45.100 0.166 0.000 0.660 165 G HN 0.484 nan 8.290 nan 0.000 0.525 166 A N 0.149 123.050 122.820 0.134 0.000 2.511 166 A HA 0.487 4.806 4.320 -0.001 0.000 0.242 166 A C 1.230 178.905 177.584 0.152 0.000 1.069 166 A CA 0.937 53.055 52.037 0.135 0.000 0.763 166 A CB 0.278 19.329 19.000 0.086 0.000 1.001 166 A HN 0.276 nan 8.150 nan 0.000 0.498 167 D N 0.925 121.438 120.400 0.188 0.000 2.249 167 D HA 0.086 4.725 4.640 -0.001 0.000 0.205 167 D C 0.024 176.360 176.300 0.061 0.000 0.962 167 D CA 1.428 55.509 54.000 0.136 0.000 0.860 167 D CB 0.223 41.139 40.800 0.193 0.000 0.955 167 D HN 0.553 nan 8.370 nan 0.000 0.505 168 I N 1.356 121.971 120.570 0.075 0.000 2.576 168 I HA 0.189 4.359 4.170 -0.001 0.000 0.279 168 I C -2.745 173.405 176.117 0.055 0.000 1.114 168 I CA -1.817 59.513 61.300 0.050 0.000 1.076 168 I CB 2.820 40.846 38.000 0.043 0.000 1.212 168 I HN -0.399 nan 8.210 nan 0.000 0.472 169 P HA 0.170 nan 4.420 nan 0.000 0.271 169 P C -1.005 176.303 177.300 0.014 0.000 1.218 169 P CA -0.304 62.808 63.100 0.021 0.000 0.780 169 P CB 0.692 32.400 31.700 0.014 0.000 0.901 170 K N 3.213 123.603 120.400 -0.016 0.000 2.513 170 K HA 0.624 4.943 4.320 -0.001 0.000 0.251 170 K C -1.871 174.646 176.600 -0.139 0.000 0.939 170 K CA -0.687 55.582 56.287 -0.031 0.000 0.793 170 K CB 1.429 33.945 32.500 0.026 0.000 1.241 170 K HN 0.418 nan 8.250 nan 0.000 0.431 171 I N 2.758 123.246 120.570 -0.136 0.000 2.619 171 I HA 0.601 4.771 4.170 -0.001 0.000 0.292 171 I C -1.683 174.325 176.117 -0.182 0.000 1.100 171 I CA -0.518 60.659 61.300 -0.205 0.000 1.043 171 I CB 2.048 39.969 38.000 -0.132 0.000 1.239 171 I HN 0.836 nan 8.210 nan 0.000 0.420 172 A N 7.277 129.950 122.820 -0.246 0.000 2.371 172 A HA 0.832 5.152 4.320 -0.001 0.000 0.311 172 A C -1.269 176.211 177.584 -0.173 0.000 1.068 172 A CA -0.480 51.451 52.037 -0.176 0.000 0.744 172 A CB 1.616 20.541 19.000 -0.126 0.000 1.239 172 A HN 0.739 nan 8.150 nan 0.000 0.435 173 V N -0.361 119.453 119.914 -0.166 0.000 3.078 173 V HA 0.850 4.970 4.120 -0.001 0.000 0.311 173 V C -0.530 175.456 176.094 -0.181 0.000 1.138 173 V CA -0.979 61.234 62.300 -0.145 0.000 1.007 173 V CB 1.840 33.617 31.823 -0.077 0.000 1.045 173 V HN 0.963 nan 8.190 nan 0.000 0.432 174 M N 5.371 124.876 119.600 -0.159 0.000 2.080 174 M HA 0.615 5.094 4.480 -0.001 0.000 0.350 174 M C -2.710 173.549 176.300 -0.068 0.000 1.173 174 M CA -2.404 52.808 55.300 -0.146 0.000 1.052 174 M CB 1.478 33.990 32.600 -0.147 0.000 1.577 174 M HN 0.626 nan 8.290 nan 0.000 0.455 175 P HA 0.167 nan 4.420 nan 0.000 0.279 175 P C -1.028 176.266 177.300 -0.009 0.000 1.239 175 P CA -0.036 63.047 63.100 -0.027 0.000 0.789 175 P CB 0.981 32.662 31.700 -0.031 0.000 0.933 176 Q N 0.587 120.393 119.800 0.009 0.000 2.352 176 Q HA 0.131 4.470 4.340 -0.001 0.000 0.212 176 Q C 0.557 176.572 176.000 0.026 0.000 0.888 176 Q CA 0.338 56.153 55.803 0.020 0.000 0.934 176 Q CB 0.529 29.285 28.738 0.029 0.000 1.093 176 Q HN 0.637 nan 8.270 nan 0.000 0.523 177 S N -1.792 113.927 115.700 0.031 0.000 2.625 177 S HA 0.356 4.826 4.470 -0.001 0.000 0.271 177 S C -0.086 174.527 174.600 0.022 0.000 1.161 177 S CA -0.918 57.308 58.200 0.045 0.000 0.820 177 S CB 1.475 64.735 63.200 0.100 0.000 1.137 177 S HN -0.036 nan 8.310 nan 0.000 0.470 178 K N -0.176 120.215 120.400 -0.015 0.000 2.211 178 K HA -0.022 4.298 4.320 -0.001 0.000 0.203 178 K C 1.576 178.121 176.600 -0.092 0.000 1.050 178 K CA 1.130 57.371 56.287 -0.076 0.000 0.945 178 K CB -0.332 32.091 32.500 -0.129 0.000 0.732 178 K HN 0.536 nan 8.250 nan 0.000 0.451 179 H N 1.038 120.096 119.070 -0.021 0.000 2.387 179 H HA -0.095 4.461 4.556 -0.001 0.000 0.299 179 H C 1.341 176.650 175.328 -0.031 0.000 1.090 179 H CA 1.281 57.315 56.048 -0.024 0.000 1.332 179 H CB 0.140 29.892 29.762 -0.016 0.000 1.386 179 H HN 0.228 nan 8.280 nan 0.000 0.516 180 D N 0.142 120.595 120.400 0.088 0.000 2.178 180 D HA -0.094 4.545 4.640 -0.001 0.000 0.202 180 D C 2.346 178.641 176.300 -0.008 0.000 0.974 180 D CA 0.362 54.382 54.000 0.032 0.000 0.841 180 D CB -0.012 40.799 40.800 0.019 0.000 0.953 180 D HN 0.145 nan 8.370 nan 0.000 0.478 181 V N 0.881 120.780 119.914 -0.025 0.000 2.358 181 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 181 V C 2.627 178.672 176.094 -0.082 0.000 1.047 181 V CA 0.999 63.266 62.300 -0.054 0.000 1.035 181 V CB -0.404 31.385 31.823 -0.057 0.000 0.658 181 V HN 0.193 nan 8.190 nan 0.000 0.452 182 L N -0.177 121.000 121.223 -0.077 0.000 2.046 182 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 182 L C 2.662 179.477 176.870 -0.092 0.000 1.077 182 L CA 1.909 56.685 54.840 -0.105 0.000 0.747 182 L CB -0.952 41.069 42.059 -0.064 0.000 0.896 182 L HN 0.358 nan 8.230 nan 0.000 0.432 183 T N 0.285 114.816 114.554 -0.038 0.000 2.720 183 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 183 T C 1.883 176.555 174.700 -0.047 0.000 1.037 183 T CA 1.090 63.173 62.100 -0.027 0.000 1.144 183 T CB -0.199 68.667 68.868 -0.003 0.000 0.864 183 T HN 0.177 nan 8.240 nan 0.000 0.444 184 L N 0.981 122.169 121.223 -0.059 0.000 2.027 184 L HA -0.001 4.339 4.340 -0.001 0.000 0.206 184 L C 2.214 179.030 176.870 -0.090 0.000 1.074 184 L CA 1.743 56.547 54.840 -0.060 0.000 0.745 184 L CB -0.928 41.096 42.059 -0.058 0.000 0.898 184 L HN 0.336 nan 8.230 nan 0.000 0.433 185 L N -0.569 120.552 121.223 -0.170 0.000 2.083 185 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 185 L C 2.468 179.183 176.870 -0.260 0.000 1.083 185 L CA 1.580 56.229 54.840 -0.318 0.000 0.752 185 L CB -0.987 40.673 42.059 -0.666 0.000 0.899 185 L HN 0.253 nan 8.230 nan 0.000 0.433 186 T N 0.033 114.479 114.554 -0.181 0.000 2.708 186 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 186 T C 2.053 176.749 174.700 -0.006 0.000 1.037 186 T CA 1.374 63.427 62.100 -0.079 0.000 1.146 186 T CB -0.231 68.610 68.868 -0.045 0.000 0.865 186 T HN 0.446 nan 8.240 nan 0.000 0.435 187 A N 1.313 124.131 122.820 -0.004 0.000 1.933 187 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 187 A C 2.542 180.156 177.584 0.050 0.000 1.175 187 A CA 2.038 54.094 52.037 0.033 0.000 0.628 187 A CB -1.204 17.805 19.000 0.015 0.000 0.814 187 A HN 0.487 nan 8.150 nan 0.000 0.444 188 T N 0.040 114.611 114.554 0.029 0.000 2.708 188 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 188 T C 1.838 176.588 174.700 0.083 0.000 1.037 188 T CA 1.508 63.641 62.100 0.056 0.000 1.146 188 T CB -0.366 68.539 68.868 0.062 0.000 0.865 188 T HN 0.287 nan 8.240 nan 0.000 0.435 189 L N 1.325 122.604 121.223 0.095 0.000 2.017 189 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 189 L C 2.354 179.253 176.870 0.047 0.000 1.073 189 L CA 1.790 56.694 54.840 0.107 0.000 0.745 189 L CB -0.626 41.532 42.059 0.165 0.000 0.894 189 L HN 0.260 nan 8.230 nan 0.000 0.432 190 E N -1.278 118.974 120.200 0.087 0.000 2.110 190 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 190 E C 2.081 178.780 176.600 0.165 0.000 0.988 190 E CA 1.501 57.991 56.400 0.150 0.000 0.804 190 E CB -0.247 29.600 29.700 0.244 0.000 0.745 190 E HN 0.415 nan 8.360 nan 0.000 0.458 191 M N 1.148 120.850 119.600 0.170 0.000 2.067 191 M HA -0.225 4.254 4.480 -0.001 0.000 0.260 191 M C 2.229 178.588 176.300 0.100 0.000 1.069 191 M CA 1.778 57.196 55.300 0.196 0.000 1.117 191 M CB -0.270 32.410 32.600 0.132 0.000 1.334 191 M HN -0.041 nan 8.290 nan 0.000 0.407 192 Q N -0.556 119.269 119.800 0.042 0.000 2.135 192 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 192 Q C 2.009 177.963 176.000 -0.076 0.000 0.981 192 Q CA 1.963 57.766 55.803 -0.001 0.000 0.856 192 Q CB -0.142 28.600 28.738 0.007 0.000 0.902 192 Q HN 0.716 nan 8.270 nan 0.000 0.425 193 Q N -1.495 118.195 119.800 -0.183 0.000 2.137 193 Q HA -0.118 4.222 4.340 -0.001 0.000 0.198 193 Q C 1.329 177.032 176.000 -0.494 0.000 0.960 193 Q CA 1.382 56.957 55.803 -0.381 0.000 0.847 193 Q CB 0.221 28.600 28.738 -0.597 0.000 0.915 193 Q HN 0.637 nan 8.270 nan 0.000 0.448 194 H N -2.752 116.203 119.070 -0.192 0.000 2.594 194 H HA 0.081 4.637 4.556 -0.001 0.000 0.274 194 H C 0.574 175.601 175.328 -0.501 0.000 0.982 194 H CA 0.483 56.264 56.048 -0.445 0.000 1.228 194 H CB 0.565 29.850 29.762 -0.794 0.000 1.447 194 H HN 0.126 nan 8.280 nan 0.000 0.485 195 Y N 0.222 120.591 120.300 0.115 0.000 2.581 195 Y HA 0.471 5.020 4.550 -0.001 0.000 0.271 195 Y C 1.199 177.126 175.900 0.044 0.000 1.100 195 Y CA -0.164 57.982 58.100 0.076 0.000 1.281 195 Y CB 0.301 38.805 38.460 0.073 0.000 1.237 195 Y HN 0.039 nan 8.280 nan 0.000 0.514 196 A N 1.819 124.738 122.820 0.165 0.000 2.488 196 A HA 0.208 4.528 4.320 -0.001 0.000 0.249 196 A C 0.411 178.031 177.584 0.060 0.000 1.083 196 A CA 0.444 52.539 52.037 0.098 0.000 0.768 196 A CB -0.219 18.822 19.000 0.068 0.000 1.017 196 A HN 0.478 nan 8.150 nan 0.000 0.496 197 D N 1.691 122.123 120.400 0.054 0.000 2.563 197 D HA 0.134 4.774 4.640 -0.001 0.000 0.237 197 D C 0.203 176.515 176.300 0.020 0.000 1.282 197 D CA -0.206 53.815 54.000 0.034 0.000 0.816 197 D CB 0.035 40.859 40.800 0.040 0.000 1.066 197 D HN 0.732 nan 8.370 nan 0.000 0.501 198 R N -1.375 119.137 120.500 0.019 0.000 2.712 198 R HA 0.539 4.879 4.340 -0.001 0.000 0.272 198 R C -3.435 172.868 176.300 0.005 0.000 1.032 198 R CA -1.539 54.564 56.100 0.005 0.000 0.874 198 R CB -0.118 30.189 30.300 0.010 0.000 1.256 198 R HN -0.326 nan 8.270 nan 0.000 0.468 199 P HA 0.103 nan 4.420 nan 0.000 0.267 199 P C -0.880 176.427 177.300 0.011 0.000 1.200 199 P CA -0.303 62.793 63.100 -0.005 0.000 0.772 199 P CB 0.667 32.353 31.700 -0.024 0.000 0.855 200 V N 4.052 123.977 119.914 0.019 0.000 2.789 200 V HA 0.452 4.571 4.120 -0.001 0.000 0.311 200 V C -0.044 176.069 176.094 0.033 0.000 1.073 200 V CA -0.528 61.789 62.300 0.028 0.000 0.921 200 V CB 2.088 33.931 31.823 0.034 0.000 1.009 200 V HN 0.352 nan 8.190 nan 0.000 0.426 201 I N 3.749 124.343 120.570 0.039 0.000 2.436 201 I HA 0.648 4.818 4.170 -0.001 0.000 0.289 201 I C -0.079 176.063 176.117 0.042 0.000 1.010 201 I CA -0.214 61.121 61.300 0.058 0.000 1.098 201 I CB 2.242 40.301 38.000 0.098 0.000 1.266 201 I HN 0.807 nan 8.210 nan 0.000 0.434 202 T N 4.649 119.229 114.554 0.044 0.000 2.896 202 T HA 0.872 5.222 4.350 -0.001 0.000 0.297 202 T C -0.665 174.049 174.700 0.024 0.000 1.108 202 T CA -0.811 61.298 62.100 0.015 0.000 1.004 202 T CB 2.451 71.325 68.868 0.010 0.000 1.159 202 T HN 0.583 nan 8.240 nan 0.000 0.499 203 M N -0.025 119.568 119.600 -0.011 0.000 2.523 203 M HA 0.575 5.054 4.480 -0.001 0.000 0.287 203 M C -1.746 174.521 176.300 -0.057 0.000 1.160 203 M CA -0.659 54.632 55.300 -0.014 0.000 0.902 203 M CB 1.297 33.901 32.600 0.007 0.000 1.752 203 M HN 0.699 nan 8.290 nan 0.000 0.504 204 S N 2.409 118.077 115.700 -0.053 0.000 2.437 204 S HA 0.785 5.255 4.470 -0.001 0.000 0.305 204 S C -0.266 174.283 174.600 -0.085 0.000 1.109 204 S CA -0.650 57.505 58.200 -0.074 0.000 1.099 204 S CB 0.788 63.955 63.200 -0.056 0.000 1.004 204 S HN 0.735 nan 8.310 nan 0.000 0.475 205 M N 3.511 123.031 119.600 -0.134 0.000 2.154 205 M HA 0.637 5.117 4.480 -0.001 0.000 0.251 205 M C 0.703 176.945 176.300 -0.096 0.000 1.200 205 M CA 0.044 55.258 55.300 -0.144 0.000 0.967 205 M CB 0.388 32.826 32.600 -0.269 0.000 1.362 205 M HN 0.967 nan 8.290 nan 0.000 0.522 206 A N 0.067 122.841 122.820 -0.077 0.000 6.325 206 A HA -0.206 4.113 4.320 -0.001 0.000 0.352 206 A C 0.787 178.355 177.584 -0.026 0.000 1.933 206 A CA 0.871 52.883 52.037 -0.042 0.000 0.613 206 A CB -1.077 17.899 19.000 -0.041 0.000 1.856 206 A HN 0.989 nan 8.150 nan 0.000 0.410 207 K N -0.066 120.326 120.400 -0.014 0.000 2.057 207 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 207 K C 1.787 178.380 176.600 -0.011 0.000 1.049 207 K CA 2.011 58.293 56.287 -0.008 0.000 0.931 207 K CB -0.256 32.242 32.500 -0.003 0.000 0.714 207 K HN 0.649 nan 8.250 nan 0.000 0.440 208 E N -0.748 119.442 120.200 -0.016 0.000 2.160 208 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 208 E C 1.740 178.326 176.600 -0.024 0.000 0.991 208 E CA 1.195 57.584 56.400 -0.019 0.000 0.810 208 E CB -0.079 29.608 29.700 -0.020 0.000 0.742 208 E HN 0.532 nan 8.360 nan 0.000 0.466 209 G N 0.647 109.430 108.800 -0.028 0.000 2.985 209 G HA2 0.008 3.967 3.960 -0.001 0.000 0.209 209 G HA3 0.008 3.967 3.960 -0.001 0.000 0.209 209 G C 1.547 176.438 174.900 -0.015 0.000 1.165 209 G CA -0.177 44.905 45.100 -0.030 0.000 0.776 209 G HN 0.046 nan 8.290 nan 0.000 0.541 210 V N 0.999 120.909 119.914 -0.007 0.000 2.370 210 V HA -0.259 3.861 4.120 -0.001 0.000 0.252 210 V C 2.610 178.716 176.094 0.020 0.000 1.068 210 V CA 1.743 64.047 62.300 0.007 0.000 1.061 210 V CB -0.376 31.452 31.823 0.008 0.000 0.656 210 V HN 0.445 nan 8.190 nan 0.000 0.455 211 I N 1.175 121.756 120.570 0.018 0.000 2.264 211 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 211 I C 2.647 178.798 176.117 0.057 0.000 1.111 211 I CA 2.011 63.334 61.300 0.038 0.000 1.382 211 I CB -0.407 37.613 38.000 0.034 0.000 1.060 211 I HN 0.484 nan 8.210 nan 0.000 0.418 212 S N 0.130 115.852 115.700 0.036 0.000 2.442 212 S HA -0.153 4.316 4.470 -0.001 0.000 0.236 212 S C 2.065 176.705 174.600 0.066 0.000 1.007 212 S CA 0.733 58.963 58.200 0.049 0.000 0.965 212 S CB -0.637 62.568 63.200 0.009 0.000 0.773 212 S HN 0.536 nan 8.310 nan 0.000 0.504 213 R N 0.295 120.827 120.500 0.055 0.000 2.275 213 R HA 0.332 4.672 4.340 -0.001 0.000 0.199 213 R C 1.629 177.965 176.300 0.060 0.000 0.989 213 R CA 0.641 56.779 56.100 0.063 0.000 1.016 213 R CB -0.225 30.110 30.300 0.059 0.000 0.918 213 R HN 0.448 nan 8.270 nan 0.000 0.473 214 L N -1.046 120.213 121.223 0.061 0.000 2.425 214 L HA 0.275 4.614 4.340 -0.001 0.000 0.215 214 L C 1.663 178.569 176.870 0.060 0.000 1.065 214 L CA 0.107 54.979 54.840 0.053 0.000 0.842 214 L CB 0.085 42.172 42.059 0.046 0.000 1.033 214 L HN -0.010 nan 8.230 nan 0.000 0.474 215 A N 0.504 123.384 122.820 0.099 0.000 2.476 215 A HA 0.332 4.652 4.320 -0.001 0.000 0.263 215 A C 1.910 179.566 177.584 0.120 0.000 1.342 215 A CA 0.503 52.612 52.037 0.120 0.000 0.926 215 A CB -0.849 18.316 19.000 0.273 0.000 1.019 215 A HN 0.343 nan 8.150 nan 0.000 0.515 216 G N 0.126 108.975 108.800 0.082 0.000 2.418 216 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 216 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 216 G C 1.314 176.228 174.900 0.024 0.000 1.158 216 G CA 1.065 46.207 45.100 0.070 0.000 0.771 216 G HN 0.656 nan 8.290 nan 0.000 0.545 217 E N -0.205 119.988 120.200 -0.011 0.000 2.153 217 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 217 E C 2.566 179.107 176.600 -0.099 0.000 0.988 217 E CA 0.893 57.273 56.400 -0.034 0.000 0.811 217 E CB 0.024 29.720 29.700 -0.007 0.000 0.746 217 E HN 0.310 nan 8.360 nan 0.000 0.466 218 V N -0.044 119.746 119.914 -0.206 0.000 2.302 218 V HA -0.168 3.952 4.120 -0.001 0.000 0.243 218 V C 1.669 177.443 176.094 -0.534 0.000 1.036 218 V CA 1.507 63.525 62.300 -0.470 0.000 1.020 218 V CB -0.458 30.869 31.823 -0.826 0.000 0.657 218 V HN 0.266 nan 8.190 nan 0.000 0.453 219 F N 0.595 120.546 119.950 0.001 0.000 2.776 219 F HA 0.489 5.016 4.527 -0.001 0.000 0.300 219 F C 1.758 177.555 175.800 -0.005 0.000 1.116 219 F CA 0.682 58.681 58.000 -0.002 0.000 1.375 219 F CB -0.097 38.905 39.000 0.002 0.000 1.109 219 F HN 0.287 nan 8.300 nan 0.000 0.585 220 G N -0.068 108.794 108.800 0.104 0.000 2.148 220 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.157 220 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.157 220 G C 0.021 174.957 174.900 0.059 0.000 1.012 220 G CA -0.039 45.100 45.100 0.066 0.000 0.677 220 G HN 0.295 nan 8.290 nan 0.000 0.506 221 S N 0.184 115.923 115.700 0.066 0.000 2.422 221 S HA 0.684 5.154 4.470 -0.001 0.000 0.298 221 S C 1.431 176.048 174.600 0.029 0.000 1.118 221 S CA 0.762 58.994 58.200 0.053 0.000 1.083 221 S CB 1.099 64.341 63.200 0.070 0.000 0.971 221 S HN 1.469 nan 8.310 nan 0.000 0.478 222 A N 3.972 126.802 122.820 0.017 0.000 2.206 222 A HA 0.601 4.920 4.320 -0.001 0.000 0.211 222 A C 0.895 178.469 177.584 -0.016 0.000 1.158 222 A CA 0.743 52.777 52.037 -0.005 0.000 0.761 222 A CB -0.280 18.714 19.000 -0.011 0.000 0.801 222 A HN 1.241 nan 8.150 nan 0.000 0.473 223 A N -2.338 120.479 122.820 -0.005 0.000 2.604 223 A HA 0.663 4.983 4.320 -0.001 0.000 0.295 223 A C -0.479 177.103 177.584 -0.004 0.000 1.067 223 A CA 0.216 52.232 52.037 -0.035 0.000 0.683 223 A CB 0.786 19.743 19.000 -0.072 0.000 1.281 223 A HN 0.455 nan 8.150 nan 0.000 0.407 224 T N 0.020 114.549 114.554 -0.043 0.000 2.900 224 T HA 0.703 5.053 4.350 -0.001 0.000 0.303 224 T C -1.695 172.986 174.700 -0.032 0.000 1.142 224 T CA -0.279 61.845 62.100 0.041 0.000 1.007 224 T CB 0.555 69.453 68.868 0.050 0.000 1.156 224 T HN 0.475 nan 8.240 nan 0.000 0.490 225 F N 1.598 121.555 119.950 0.012 0.000 2.421 225 F HA 0.706 5.234 4.527 0.001 0.000 0.337 225 F C 1.055 176.853 175.800 -0.003 0.000 1.105 225 F CA -0.079 57.924 58.000 0.005 0.000 1.049 225 F CB 2.003 41.007 39.000 0.008 0.000 1.139 225 F HN 0.738 nan 8.300 nan 0.000 0.479 226 G N 0.695 109.578 108.800 0.138 0.000 2.569 226 G HA2 0.716 4.675 3.960 -0.001 0.000 0.300 226 G HA3 0.716 4.675 3.960 -0.001 0.000 0.300 226 G C -1.806 173.124 174.900 0.051 0.000 1.269 226 G CA -0.989 44.155 45.100 0.074 0.000 0.959 226 G HN 0.834 nan 8.290 nan 0.000 0.478 227 A N -0.056 122.776 122.820 0.021 0.000 2.312 227 A HA 0.671 4.991 4.320 -0.001 0.000 0.326 227 A C 0.672 178.217 177.584 -0.065 0.000 1.172 227 A CA -0.506 51.527 52.037 -0.007 0.000 0.821 227 A CB 1.665 20.672 19.000 0.011 0.000 1.166 227 A HN 0.731 nan 8.150 nan 0.000 0.493 228 V N 1.856 121.686 119.914 -0.140 0.000 2.391 228 V HA 0.026 4.145 4.120 -0.001 0.000 0.237 228 V C 1.960 177.987 176.094 -0.111 0.000 1.046 228 V CA 1.485 63.645 62.300 -0.233 0.000 1.053 228 V CB -0.381 31.039 31.823 -0.672 0.000 0.704 228 V HN 0.875 nan 8.190 nan 0.000 0.475 229 K N 0.072 120.442 120.400 -0.050 0.000 2.309 229 K HA 0.271 4.591 4.320 -0.001 0.000 0.210 229 K C 0.701 177.317 176.600 0.027 0.000 1.114 229 K CA 0.348 56.645 56.287 0.016 0.000 0.912 229 K CB 0.127 32.673 32.500 0.076 0.000 1.198 229 K HN 0.668 nan 8.250 nan 0.000 0.471 230 Q N -0.200 119.626 119.800 0.043 0.000 2.413 230 Q HA 0.723 5.063 4.340 -0.001 0.000 0.276 230 Q C -1.146 174.873 176.000 0.031 0.000 1.099 230 Q CA -0.890 54.935 55.803 0.036 0.000 0.814 230 Q CB 2.173 30.936 28.738 0.042 0.000 1.379 230 Q HN 0.026 nan 8.270 nan 0.000 0.436 231 A N 1.203 124.039 122.820 0.027 0.000 2.354 231 A HA 0.367 4.687 4.320 -0.001 0.000 0.269 231 A C 0.685 178.279 177.584 0.015 0.000 1.109 231 A CA -0.113 51.939 52.037 0.025 0.000 0.800 231 A CB 0.421 19.436 19.000 0.025 0.000 1.045 231 A HN 0.912 nan 8.150 nan 0.000 0.489 232 S N 0.624 116.324 115.700 0.000 0.000 2.548 232 S HA 0.513 4.982 4.470 -0.001 0.000 0.215 232 S C 0.503 175.092 174.600 -0.019 0.000 0.976 232 S CA 0.420 58.602 58.200 -0.031 0.000 0.908 232 S CB -0.183 62.978 63.200 -0.065 0.000 0.781 232 S HN 1.894 nan 8.310 nan 0.000 0.519 233 A N 1.695 124.510 122.820 -0.008 0.000 2.589 233 A HA 0.693 5.012 4.320 -0.001 0.000 0.296 233 A C -3.220 174.374 177.584 0.016 0.000 1.062 233 A CA -1.655 50.398 52.037 0.027 0.000 0.686 233 A CB 0.638 19.610 19.000 -0.046 0.000 1.282 233 A HN 0.116 nan 8.150 nan 0.000 0.404 234 P HA 0.364 nan 4.420 nan 0.000 0.267 234 P C 0.943 178.228 177.300 -0.024 0.000 1.205 234 P CA 1.667 64.771 63.100 0.007 0.000 0.765 234 P CB 1.018 32.727 31.700 0.015 0.000 0.828 235 G N 2.086 110.881 108.800 -0.008 0.000 2.259 235 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 235 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 235 G C 0.119 175.024 174.900 0.010 0.000 1.001 235 G CA -0.434 44.661 45.100 -0.007 0.000 0.627 235 G HN 0.579 nan 8.290 nan 0.000 0.501 236 Q N 1.049 120.860 119.800 0.018 0.000 2.330 236 Q HA 0.496 4.835 4.340 -0.001 0.000 0.279 236 Q C 0.873 176.892 176.000 0.031 0.000 1.024 236 Q CA 0.820 56.646 55.803 0.040 0.000 0.900 236 Q CB 0.855 29.626 28.738 0.055 0.000 1.221 236 Q HN 0.805 nan 8.270 nan 0.000 0.396 237 I N -1.690 118.900 120.570 0.033 0.000 2.982 237 I HA 0.739 4.909 4.170 -0.001 0.000 0.312 237 I C -0.220 175.908 176.117 0.019 0.000 1.041 237 I CA -1.541 59.772 61.300 0.023 0.000 1.053 237 I CB 1.371 39.383 38.000 0.020 0.000 1.248 237 I HN 0.538 nan 8.210 nan 0.000 0.471 238 A N 2.510 125.336 122.820 0.011 0.000 2.565 238 A HA 0.223 4.542 4.320 -0.001 0.000 0.237 238 A C 1.348 178.934 177.584 0.004 0.000 1.053 238 A CA 0.215 52.253 52.037 0.002 0.000 0.755 238 A CB 0.093 19.093 19.000 0.000 0.000 0.980 238 A HN 1.135 nan 8.150 nan 0.000 0.506 239 V N 1.071 120.983 119.914 -0.003 0.000 2.469 239 V HA -0.244 3.876 4.120 -0.001 0.000 0.251 239 V C 1.821 177.922 176.094 0.012 0.000 1.064 239 V CA 2.362 64.668 62.300 0.009 0.000 1.066 239 V CB -1.141 30.694 31.823 0.020 0.000 0.667 239 V HN 0.815 nan 8.190 nan 0.000 0.461 240 N N 1.033 119.736 118.700 0.006 0.000 2.142 240 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 240 N C 1.550 177.064 175.510 0.005 0.000 1.023 240 N CA 1.822 54.875 53.050 0.004 0.000 0.852 240 N CB -0.498 37.989 38.487 0.001 0.000 0.998 240 N HN 0.581 nan 8.380 nan 0.000 0.424 241 D N 0.099 120.503 120.400 0.007 0.000 2.117 241 D HA -0.095 4.544 4.640 -0.001 0.000 0.198 241 D C 1.985 178.292 176.300 0.012 0.000 0.982 241 D CA 0.336 54.341 54.000 0.009 0.000 0.828 241 D CB -0.362 40.444 40.800 0.009 0.000 0.967 241 D HN 0.138 nan 8.370 nan 0.000 0.464 242 L N 1.008 122.240 121.223 0.014 0.000 2.046 242 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 242 L C 2.275 179.152 176.870 0.012 0.000 1.077 242 L CA 1.674 56.525 54.840 0.017 0.000 0.747 242 L CB -0.368 41.703 42.059 0.021 0.000 0.896 242 L HN -0.169 nan 8.230 nan 0.000 0.432 243 R N -0.986 119.519 120.500 0.008 0.000 2.081 243 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 243 R C 2.265 178.567 176.300 0.004 0.000 1.131 243 R CA 1.641 57.743 56.100 0.002 0.000 0.960 243 R CB -0.287 30.014 30.300 0.001 0.000 0.856 243 R HN 0.466 nan 8.270 nan 0.000 0.436 244 S N -0.392 115.312 115.700 0.007 0.000 2.348 244 S HA -0.118 4.352 4.470 -0.001 0.000 0.221 244 S C 1.901 176.509 174.600 0.013 0.000 1.033 244 S CA 1.440 59.645 58.200 0.009 0.000 1.010 244 S CB -0.229 62.975 63.200 0.008 0.000 0.891 244 S HN 0.157 nan 8.310 nan 0.000 0.442 245 V N 2.351 122.273 119.914 0.014 0.000 2.407 245 V HA -0.142 3.978 4.120 -0.001 0.000 0.248 245 V C 2.149 178.256 176.094 0.021 0.000 1.055 245 V CA 1.377 63.687 62.300 0.017 0.000 1.049 245 V CB -0.795 31.039 31.823 0.019 0.000 0.662 245 V HN 0.418 nan 8.190 nan 0.000 0.455 246 L N -1.216 120.017 121.223 0.017 0.000 2.056 246 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 246 L C 2.539 179.433 176.870 0.040 0.000 1.078 246 L CA 1.680 56.529 54.840 0.015 0.000 0.749 246 L CB -0.461 41.592 42.059 -0.010 0.000 0.901 246 L HN 0.327 nan 8.230 nan 0.000 0.433 247 M N -0.612 119.011 119.600 0.038 0.000 2.132 247 M HA -0.182 4.298 4.480 -0.001 0.000 0.263 247 M C 2.319 178.665 176.300 0.076 0.000 1.065 247 M CA 1.735 57.078 55.300 0.073 0.000 1.122 247 M CB -0.320 32.307 32.600 0.044 0.000 1.365 247 M HN 0.184 nan 8.290 nan 0.000 0.411 248 I N 0.157 120.752 120.570 0.042 0.000 2.179 248 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 248 I C 2.341 178.472 176.117 0.024 0.000 1.088 248 I CA 0.996 62.311 61.300 0.025 0.000 1.357 248 I CB -0.327 37.682 38.000 0.015 0.000 1.051 248 I HN 0.231 nan 8.210 nan 0.000 0.409 249 L N 0.042 121.285 121.223 0.033 0.000 2.201 249 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 249 L C 2.506 179.404 176.870 0.046 0.000 1.105 249 L CA 1.840 56.694 54.840 0.024 0.000 0.775 249 L CB -1.006 41.065 42.059 0.020 0.000 0.913 249 L HN 0.325 nan 8.230 nan 0.000 0.440 250 H N -1.146 117.906 119.070 -0.030 0.000 2.403 250 H HA -0.016 4.539 4.556 -0.001 0.000 0.298 250 H C 0.972 176.282 175.328 -0.030 0.000 1.059 250 H CA 1.134 57.163 56.048 -0.032 0.000 1.363 250 H CB 0.524 30.270 29.762 -0.027 0.000 1.410 250 H HN 0.375 nan 8.280 nan 0.000 0.528 251 N N 0.835 119.470 118.700 -0.108 0.000 2.336 251 N HA 0.079 4.819 4.740 -0.001 0.000 0.189 251 N C 0.536 175.984 175.510 -0.104 0.000 1.113 251 N CA 0.369 53.326 53.050 -0.154 0.000 0.858 251 N CB 0.503 38.951 38.487 -0.066 0.000 0.970 251 N HN 0.258 nan 8.380 nan 0.000 0.471 252 A N 0.000 122.775 122.820 -0.076 0.000 2.254 252 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 252 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 252 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486