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 3kl5_1_D DATA FIRST_RESID 3 DATA SEQUENCE SDVTVNVSAE KQVIRGFGGM NHPAWAGDLT AAQRETAFGN GQNQLGFSIL DATA SEQUENCE RIHVDENRNN WYKEVETAKS AVKHGAIVFA SPWNPPSDMV ETFXXXXDTS DATA SEQUENCE AKRLKYNKYA AYAQHLNDFV TFMKNNGVNL YAISVQNEPD YAHEWTWWTP DATA SEQUENCE QEILRFMREN AGSINARVIA PESFQYLKNL SDPILNDPQA LANMDILGTH DATA SEQUENCE LYGTQVSQFP YPLFKQKGAG KDLWMTEVYY PNSDTNSADR WPEALDVSQH DATA SEQUENCE IHNAMVEGDF QAYVWWYIRR SYGPMKEDGT ISKRGYNMAH FSKFVRPGYV DATA SEQUENCE RIDATKNPNA NVYVSAYKGD NKVVIVAINK XXXGVNQNFV LQXXXXXXXX DATA SEQUENCE XWITSSSSNL QPGTNXXXXX XHFWAHLPAQ SVTTFVVNR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.477 174.600 -0.205 0.000 1.055 3 S CA 0.000 58.118 58.200 -0.136 0.000 1.107 3 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 4 D N -1.068 119.136 120.400 -0.327 0.000 8.877 4 D HA -0.008 4.619 4.640 -0.023 0.000 0.270 4 D C -1.199 174.882 176.300 -0.367 0.000 2.474 4 D CA 0.671 54.429 54.000 -0.403 0.000 2.317 4 D CB -0.446 40.173 40.800 -0.301 0.000 0.943 4 D HN 0.988 nan 8.370 nan 0.000 0.652 5 V N 3.714 123.350 119.914 -0.464 0.000 2.540 5 V HA 0.679 4.786 4.120 -0.023 0.000 0.302 5 V C 0.483 176.427 176.094 -0.249 0.000 1.035 5 V CA -0.475 61.618 62.300 -0.344 0.000 0.873 5 V CB 2.251 33.826 31.823 -0.413 0.000 0.992 5 V HN 0.604 nan 8.190 nan 0.000 0.428 6 T N 4.228 118.693 114.554 -0.148 0.000 2.772 6 T HA 0.488 4.824 4.350 -0.023 0.000 0.288 6 T C -0.259 174.414 174.700 -0.044 0.000 0.994 6 T CA -0.365 61.678 62.100 -0.096 0.000 0.951 6 T CB 1.294 70.110 68.868 -0.086 0.000 0.933 6 T HN 0.714 nan 8.240 nan 0.000 0.447 7 V N 1.998 121.902 119.914 -0.016 0.000 2.481 7 V HA 0.594 4.701 4.120 -0.023 0.000 0.286 7 V C -0.129 175.971 176.094 0.010 0.000 1.042 7 V CA -0.782 61.524 62.300 0.010 0.000 0.928 7 V CB 1.350 33.199 31.823 0.043 0.000 0.986 7 V HN 0.750 nan 8.190 nan 0.000 0.462 8 N N 3.738 122.443 118.700 0.008 0.000 2.699 8 N HA 0.268 4.994 4.740 -0.023 0.000 0.232 8 N C 0.988 176.509 175.510 0.018 0.000 1.027 8 N CA -0.197 52.858 53.050 0.009 0.000 0.920 8 N CB 1.822 40.310 38.487 0.002 0.000 1.148 8 N HN 0.668 nan 8.380 nan 0.000 0.509 9 V N 1.349 121.278 119.914 0.025 0.000 2.324 9 V HA -0.253 3.853 4.120 -0.023 0.000 0.250 9 V C 2.371 178.479 176.094 0.023 0.000 1.060 9 V CA 1.824 64.142 62.300 0.030 0.000 1.042 9 V CB -0.308 31.535 31.823 0.034 0.000 0.650 9 V HN 0.575 nan 8.190 nan 0.000 0.450 10 S N -0.551 115.160 115.700 0.018 0.000 2.383 10 S HA 0.015 4.471 4.470 -0.023 0.000 0.227 10 S C 1.207 175.815 174.600 0.014 0.000 1.026 10 S CA 0.791 59.000 58.200 0.015 0.000 0.981 10 S CB -0.319 62.888 63.200 0.012 0.000 0.818 10 S HN 0.622 nan 8.310 nan 0.000 0.472 11 A N 1.960 124.788 122.820 0.013 0.000 2.376 11 A HA 0.428 4.735 4.320 -0.023 0.000 0.298 11 A C -0.134 177.461 177.584 0.017 0.000 1.271 11 A CA -0.338 51.706 52.037 0.012 0.000 0.926 11 A CB 0.060 19.064 19.000 0.007 0.000 1.141 11 A HN 0.590 nan 8.150 nan 0.000 0.539 12 E N 2.157 122.371 120.200 0.022 0.000 2.242 12 E HA 0.400 4.737 4.350 -0.023 0.000 0.275 12 E C -0.038 176.584 176.600 0.036 0.000 1.002 12 E CA -0.773 55.647 56.400 0.034 0.000 0.841 12 E CB 1.416 31.138 29.700 0.037 0.000 1.109 12 E HN 0.560 nan 8.360 nan 0.000 0.394 13 K N 0.926 121.356 120.400 0.051 0.000 2.041 13 K HA 0.152 4.459 4.320 -0.023 0.000 0.277 13 K C -0.038 176.611 176.600 0.081 0.000 0.965 13 K CA -0.508 55.814 56.287 0.057 0.000 1.138 13 K CB -0.283 32.247 32.500 0.051 0.000 3.194 13 K HN 0.515 nan 8.250 nan 0.000 1.085 14 Q N 2.040 121.901 119.800 0.101 0.000 2.373 14 Q HA 0.143 4.469 4.340 -0.023 0.000 0.255 14 Q C -0.335 175.749 176.000 0.140 0.000 0.980 14 Q CA -0.144 55.732 55.803 0.121 0.000 0.882 14 Q CB 1.047 29.862 28.738 0.128 0.000 1.249 14 Q HN 0.206 nan 8.270 nan 0.000 0.438 15 V N 4.424 124.418 119.914 0.133 0.000 2.406 15 V HA 0.231 4.338 4.120 -0.023 0.000 0.272 15 V C -0.268 175.900 176.094 0.124 0.000 1.043 15 V CA -0.698 61.685 62.300 0.139 0.000 0.915 15 V CB 0.656 32.553 31.823 0.123 0.000 0.988 15 V HN 0.754 nan 8.190 nan 0.000 0.466 16 I N 8.387 129.033 120.570 0.127 0.000 2.529 16 I HA 0.400 4.556 4.170 -0.023 0.000 0.284 16 I C 1.395 177.494 176.117 -0.030 0.000 1.082 16 I CA 0.473 61.786 61.300 0.022 0.000 1.406 16 I CB 1.177 39.201 38.000 0.039 0.000 1.405 16 I HN 0.610 nan 8.210 nan 0.000 0.548 17 R N 3.925 124.312 120.500 -0.188 0.000 2.335 17 R HA 0.483 4.809 4.340 -0.023 0.000 0.210 17 R C 0.572 176.665 176.300 -0.344 0.000 0.892 17 R CA 0.316 56.290 56.100 -0.210 0.000 1.048 17 R CB 0.324 30.520 30.300 -0.175 0.000 1.067 17 R HN 0.887 nan 8.270 nan 0.000 0.524 18 G N 0.384 108.890 108.800 -0.490 0.000 2.357 18 G HA2 0.140 4.086 3.960 -0.023 0.000 0.289 18 G HA3 0.140 4.086 3.960 -0.023 0.000 0.289 18 G C -1.705 172.732 174.900 -0.771 0.000 1.302 18 G CA -1.028 43.810 45.100 -0.437 0.000 0.936 18 G HN -0.011 nan 8.290 nan 0.000 0.513 19 F N -0.124 119.679 119.950 -0.244 0.000 2.591 19 F HA 0.820 5.333 4.527 -0.023 0.000 0.309 19 F C 0.792 176.323 175.800 -0.449 0.000 1.098 19 F CA 0.486 58.306 58.000 -0.300 0.000 0.937 19 F CB 2.477 41.311 39.000 -0.276 0.000 1.250 19 F HN 1.174 nan 8.300 nan 0.000 0.447 20 G N 0.074 108.670 108.800 -0.340 0.000 2.578 20 G HA2 0.664 4.611 3.960 -0.023 0.000 0.302 20 G HA3 0.664 4.611 3.960 -0.023 0.000 0.302 20 G C -1.318 173.443 174.900 -0.232 0.000 1.243 20 G CA -0.170 44.658 45.100 -0.454 0.000 0.843 20 G HN 1.006 nan 8.290 nan 0.000 0.486 21 G N -1.536 107.319 108.800 0.092 0.000 2.721 21 G HA2 0.615 4.562 3.960 -0.023 0.000 0.296 21 G HA3 0.615 4.562 3.960 -0.023 0.000 0.296 21 G C -1.394 173.640 174.900 0.223 0.000 1.383 21 G CA -0.645 44.611 45.100 0.260 0.000 0.788 21 G HN 0.854 nan 8.290 nan 0.000 0.500 22 M N 1.322 121.054 119.600 0.221 0.000 2.080 22 M HA 0.500 4.967 4.480 -0.023 0.000 0.350 22 M C -0.565 175.771 176.300 0.059 0.000 1.173 22 M CA -0.977 54.387 55.300 0.106 0.000 1.052 22 M CB 0.689 33.315 32.600 0.044 0.000 1.577 22 M HN 0.497 nan 8.290 nan 0.000 0.455 23 N N 2.999 121.726 118.700 0.045 0.000 2.425 23 N HA 0.300 5.027 4.740 -0.023 0.000 0.268 23 N C -1.803 173.683 175.510 -0.040 0.000 0.991 23 N CA -0.200 52.867 53.050 0.030 0.000 0.931 23 N CB 0.551 39.093 38.487 0.092 0.000 1.130 23 N HN 0.619 nan 8.380 nan 0.000 0.493 24 H N 4.056 123.040 119.070 -0.143 0.000 2.840 24 H HA 0.329 4.872 4.556 -0.022 0.000 0.340 24 H C -2.240 173.002 175.328 -0.145 0.000 1.004 24 H CA -1.872 54.050 56.048 -0.210 0.000 1.288 24 H CB 2.388 31.947 29.762 -0.337 0.000 1.607 24 H HN 0.524 nan 8.280 nan 0.000 0.522 25 P HA 0.062 nan 4.420 nan 0.000 0.217 25 P C 1.064 178.446 177.300 0.135 0.000 1.153 25 P CA 1.191 64.356 63.100 0.108 0.000 0.843 25 P CB 0.529 32.295 31.700 0.111 0.000 0.794 26 A N -1.191 121.784 122.820 0.258 0.000 1.874 26 A HA -0.101 4.206 4.320 -0.023 0.000 0.214 26 A C 1.986 179.631 177.584 0.102 0.000 1.189 26 A CA 1.049 53.206 52.037 0.200 0.000 0.615 26 A CB -1.799 17.381 19.000 0.300 0.000 0.830 26 A HN 0.117 nan 8.150 nan 0.000 0.443 27 W N -0.857 120.194 121.300 -0.415 0.000 2.409 27 W HA 0.260 4.906 4.660 -0.023 0.000 0.299 27 W C 2.324 178.550 176.519 -0.487 0.000 1.203 27 W CA 1.338 58.326 57.345 -0.594 0.000 1.298 27 W CB -0.208 28.544 29.460 -1.180 0.000 1.127 27 W HN 0.378 nan 8.180 nan 0.000 0.528 28 A N -1.593 121.048 122.820 -0.297 0.000 2.474 28 A HA 0.576 4.882 4.320 -0.023 0.000 0.221 28 A C 0.865 178.283 177.584 -0.277 0.000 1.298 28 A CA 0.526 52.241 52.037 -0.537 0.000 1.008 28 A CB -0.253 18.103 19.000 -1.074 0.000 1.217 28 A HN 0.497 nan 8.150 nan 0.000 0.553 29 G N 0.154 108.875 108.800 -0.132 0.000 2.879 29 G HA2 0.042 3.988 3.960 -0.023 0.000 0.686 29 G HA3 0.042 3.988 3.960 -0.023 0.000 0.686 29 G C -0.931 173.938 174.900 -0.052 0.000 1.115 29 G CA -0.165 44.893 45.100 -0.071 0.000 0.770 29 G HN 0.328 nan 8.290 nan 0.000 0.601 30 D N 0.206 120.602 120.400 -0.007 0.000 2.443 30 D HA 0.354 4.980 4.640 -0.023 0.000 0.239 30 D C 1.392 177.690 176.300 -0.005 0.000 1.136 30 D CA 0.001 54.007 54.000 0.010 0.000 0.879 30 D CB 0.524 41.346 40.800 0.037 0.000 1.195 30 D HN 0.515 nan 8.370 nan 0.000 0.443 31 L N 2.398 123.624 121.223 0.005 0.000 2.453 31 L HA 0.139 4.465 4.340 -0.023 0.000 0.272 31 L C 1.347 178.219 176.870 0.003 0.000 1.182 31 L CA -0.382 54.458 54.840 -0.001 0.000 0.858 31 L CB 0.260 42.335 42.059 0.025 0.000 1.120 31 L HN 0.481 nan 8.230 nan 0.000 0.474 32 T N 0.217 114.765 114.554 -0.010 0.000 2.855 32 T HA 0.115 4.452 4.350 -0.023 0.000 0.322 32 T C 1.423 176.124 174.700 0.001 0.000 1.088 32 T CA -0.150 61.947 62.100 -0.006 0.000 1.104 32 T CB 0.915 69.775 68.868 -0.014 0.000 0.996 32 T HN 0.695 nan 8.240 nan 0.000 0.549 33 A N 2.259 125.081 122.820 0.003 0.000 1.909 33 A HA 0.035 4.342 4.320 -0.023 0.000 0.221 33 A C 2.175 179.763 177.584 0.007 0.000 1.223 33 A CA 2.016 54.056 52.037 0.006 0.000 0.658 33 A CB -1.405 17.597 19.000 0.004 0.000 0.831 33 A HN 1.682 nan 8.150 nan 0.000 0.462 34 A N -1.808 121.013 122.820 0.001 0.000 3.159 34 A HA 0.540 4.846 4.320 -0.023 0.000 0.301 34 A C 0.885 178.463 177.584 -0.011 0.000 1.271 34 A CA 0.307 52.344 52.037 0.001 0.000 0.998 34 A CB -0.078 18.921 19.000 -0.001 0.000 1.101 34 A HN 0.587 nan 8.150 nan 0.000 0.610 35 Q N -1.097 118.698 119.800 -0.008 0.000 2.211 35 Q HA 0.126 4.452 4.340 -0.023 0.000 0.242 35 Q C 1.604 177.601 176.000 -0.005 0.000 0.825 35 Q CA 0.060 55.847 55.803 -0.027 0.000 0.951 35 Q CB 0.470 29.189 28.738 -0.033 0.000 1.130 35 Q HN 0.621 nan 8.270 nan 0.000 0.496 36 R N 0.457 120.986 120.500 0.048 0.000 2.092 36 R HA -0.069 4.257 4.340 -0.023 0.000 0.231 36 R C 1.752 178.116 176.300 0.107 0.000 1.119 36 R CA 1.194 57.387 56.100 0.154 0.000 0.970 36 R CB 0.068 30.417 30.300 0.083 0.000 0.864 36 R HN 0.172 nan 8.270 nan 0.000 0.440 37 E N 0.059 120.268 120.200 0.016 0.000 2.085 37 E HA -0.147 4.190 4.350 -0.023 0.000 0.194 37 E C 1.715 178.252 176.600 -0.105 0.000 0.994 37 E CA 1.820 58.200 56.400 -0.033 0.000 0.801 37 E CB -0.290 29.419 29.700 0.015 0.000 0.743 37 E HN 0.365 nan 8.360 nan 0.000 0.453 38 T N 0.382 114.870 114.554 -0.111 0.000 3.055 38 T HA 0.123 4.460 4.350 -0.023 0.000 0.265 38 T C 1.727 176.244 174.700 -0.306 0.000 1.111 38 T CA 0.912 62.906 62.100 -0.176 0.000 1.118 38 T CB 0.156 68.933 68.868 -0.152 0.000 0.909 38 T HN 0.223 nan 8.240 nan 0.000 0.501 39 A N 0.043 122.664 122.820 -0.333 0.000 2.035 39 A HA 0.462 4.768 4.320 -0.023 0.000 0.208 39 A C 1.384 178.503 177.584 -0.775 0.000 1.206 39 A CA 0.084 51.722 52.037 -0.664 0.000 0.773 39 A CB -0.142 18.466 19.000 -0.653 0.000 0.878 39 A HN 0.454 nan 8.150 nan 0.000 0.469 40 F N 0.081 119.828 119.950 -0.337 0.000 2.706 40 F HA 0.314 4.829 4.527 -0.020 0.000 0.308 40 F C 1.572 177.091 175.800 -0.468 0.000 1.095 40 F CA -0.156 57.663 58.000 -0.302 0.000 1.244 40 F CB 0.251 39.098 39.000 -0.255 0.000 1.063 40 F HN 0.207 nan 8.300 nan 0.000 0.582 41 G N 0.098 108.668 108.800 -0.384 0.000 2.503 41 G HA2 0.068 4.015 3.960 -0.023 0.000 0.257 41 G HA3 0.068 4.015 3.960 -0.023 0.000 0.257 41 G C 0.219 175.050 174.900 -0.115 0.000 1.214 41 G CA -0.183 44.759 45.100 -0.263 0.000 0.839 41 G HN 0.138 nan 8.290 nan 0.000 0.559 42 N N -0.011 118.672 118.700 -0.028 0.000 2.203 42 N HA 0.184 4.910 4.740 -0.023 0.000 0.207 42 N C 1.012 176.447 175.510 -0.125 0.000 1.130 42 N CA 0.270 53.268 53.050 -0.087 0.000 0.861 42 N CB 0.418 38.871 38.487 -0.057 0.000 1.005 42 N HN 0.590 nan 8.380 nan 0.000 0.507 43 G N -0.859 107.891 108.800 -0.084 0.000 2.568 43 G HA2 0.250 4.196 3.960 -0.023 0.000 0.293 43 G HA3 0.250 4.196 3.960 -0.023 0.000 0.293 43 G C -0.555 174.287 174.900 -0.097 0.000 1.347 43 G CA -0.455 44.594 45.100 -0.085 0.000 1.039 43 G HN 0.201 nan 8.290 nan 0.000 0.523 44 Q N -0.247 119.515 119.800 -0.064 0.000 2.332 44 Q HA 0.114 4.440 4.340 -0.023 0.000 0.263 44 Q C 0.339 176.324 176.000 -0.025 0.000 0.979 44 Q CA 0.363 56.144 55.803 -0.036 0.000 0.885 44 Q CB 0.800 29.538 28.738 0.001 0.000 1.218 44 Q HN 0.683 nan 8.270 nan 0.000 0.405 45 N N 0.628 119.318 118.700 -0.016 0.000 2.947 45 N HA -0.151 4.576 4.740 -0.023 0.000 0.185 45 N C -1.151 174.314 175.510 -0.075 0.000 1.026 45 N CA 1.431 54.466 53.050 -0.024 0.000 1.028 45 N CB -0.292 38.182 38.487 -0.020 0.000 0.985 45 N HN 0.623 nan 8.380 nan 0.000 0.559 46 Q N -0.586 119.148 119.800 -0.109 0.000 3.017 46 Q HA 0.726 5.053 4.340 -0.023 0.000 0.299 46 Q C 0.810 176.669 176.000 -0.236 0.000 1.046 46 Q CA -0.603 55.091 55.803 -0.183 0.000 0.821 46 Q CB 0.796 29.433 28.738 -0.168 0.000 1.481 46 Q HN 0.112 nan 8.270 nan 0.000 0.494 47 L N -0.678 120.349 121.223 -0.327 0.000 2.685 47 L HA 0.374 4.701 4.340 -0.023 0.000 0.235 47 L C 0.497 177.255 176.870 -0.186 0.000 1.070 47 L CA 0.445 55.074 54.840 -0.352 0.000 0.888 47 L CB 0.566 42.197 42.059 -0.714 0.000 1.203 47 L HN 0.953 nan 8.230 nan 0.000 0.499 48 G N 0.771 109.463 108.800 -0.180 0.000 2.256 48 G HA2 -0.275 3.672 3.960 -0.023 0.000 0.272 48 G HA3 -0.275 3.672 3.960 -0.023 0.000 0.272 48 G C -0.142 174.845 174.900 0.144 0.000 1.076 48 G CA -0.447 44.624 45.100 -0.048 0.000 0.882 48 G HN 0.020 nan 8.290 nan 0.000 0.497 49 F N 1.368 121.196 119.950 -0.203 0.000 2.506 49 F HA 0.384 4.897 4.527 -0.023 0.000 0.371 49 F C 1.739 177.543 175.800 0.006 0.000 1.078 49 F CA -0.681 57.214 58.000 -0.175 0.000 1.195 49 F CB 1.314 40.041 39.000 -0.454 0.000 1.099 49 F HN 0.263 nan 8.300 nan 0.000 0.548 50 S N 2.678 118.486 115.700 0.180 0.000 2.556 50 S HA 0.389 4.845 4.470 -0.023 0.000 0.216 50 S C 0.208 174.889 174.600 0.136 0.000 0.970 50 S CA -0.072 58.218 58.200 0.151 0.000 0.912 50 S CB -0.367 62.869 63.200 0.059 0.000 0.790 50 S HN 0.404 nan 8.310 nan 0.000 0.504 51 I N 1.323 121.990 120.570 0.162 0.000 2.619 51 I HA 0.512 4.668 4.170 -0.023 0.000 0.292 51 I C -1.497 174.829 176.117 0.347 0.000 1.100 51 I CA -1.100 60.315 61.300 0.192 0.000 1.043 51 I CB 2.289 40.317 38.000 0.047 0.000 1.239 51 I HN 0.036 nan 8.210 nan 0.000 0.420 52 L N 6.196 127.643 121.223 0.372 0.000 2.349 52 L HA 0.539 4.866 4.340 -0.023 0.000 0.278 52 L C -0.536 176.365 176.870 0.053 0.000 0.996 52 L CA -0.252 54.786 54.840 0.329 0.000 0.825 52 L CB 1.450 43.720 42.059 0.350 0.000 1.243 52 L HN 0.596 nan 8.230 nan 0.000 0.412 53 R N 6.054 126.506 120.500 -0.081 0.000 2.265 53 R HA 0.699 5.026 4.340 -0.023 0.000 0.319 53 R C -0.743 175.423 176.300 -0.223 0.000 1.006 53 R CA -0.492 55.316 56.100 -0.487 0.000 0.880 53 R CB 0.730 30.812 30.300 -0.363 0.000 1.077 53 R HN 0.852 nan 8.270 nan 0.000 0.454 54 I N -0.141 120.275 120.570 -0.258 0.000 3.237 54 I HA 0.543 4.700 4.170 -0.023 0.000 0.308 54 I C -0.583 175.477 176.117 -0.095 0.000 1.093 54 I CA -1.367 59.855 61.300 -0.129 0.000 1.001 54 I CB 1.846 39.819 38.000 -0.046 0.000 1.245 54 I HN 0.733 nan 8.210 nan 0.000 0.485 55 H N -0.335 118.537 119.070 -0.330 0.000 2.573 55 H HA 0.761 5.303 4.556 -0.023 0.000 0.351 55 H C -1.512 173.601 175.328 -0.359 0.000 1.163 55 H CA -1.132 54.768 56.048 -0.247 0.000 1.205 55 H CB 1.845 31.293 29.762 -0.523 0.000 1.605 55 H HN 0.393 nan 8.280 nan 0.000 0.525 56 V N 3.405 123.029 119.914 -0.484 0.000 2.304 56 V HA 0.043 4.149 4.120 -0.023 0.000 0.269 56 V C 0.423 176.395 176.094 -0.202 0.000 1.036 56 V CA -0.625 61.242 62.300 -0.723 0.000 0.840 56 V CB 0.465 31.854 31.823 -0.724 0.000 1.036 56 V HN 0.900 nan 8.190 nan 0.000 0.466 57 D N 3.502 123.767 120.400 -0.225 0.000 2.378 57 D HA -0.043 4.584 4.640 -0.023 0.000 0.238 57 D C 0.472 176.983 176.300 0.352 0.000 1.180 57 D CA -0.181 53.908 54.000 0.149 0.000 0.895 57 D CB 1.000 41.906 40.800 0.177 0.000 1.192 57 D HN 0.650 nan 8.370 nan 0.000 0.438 58 E N 2.640 123.019 120.200 0.297 0.000 2.481 58 E HA -0.175 4.162 4.350 -0.023 0.000 0.240 58 E C 0.778 177.463 176.600 0.143 0.000 1.193 58 E CA 0.011 56.543 56.400 0.220 0.000 0.955 58 E CB -0.214 29.589 29.700 0.171 0.000 1.006 58 E HN 0.405 nan 8.360 nan 0.000 0.483 59 N N 3.143 121.979 118.700 0.226 0.000 1.042 59 N HA -0.372 4.355 4.740 -0.023 0.000 0.137 59 N C -0.782 174.488 175.510 -0.401 0.000 0.519 59 N CA 2.425 55.506 53.050 0.052 0.000 0.886 59 N CB -0.120 38.346 38.487 -0.036 0.000 1.432 59 N HN 0.746 nan 8.380 nan 0.000 0.550 60 R N -1.773 118.494 120.500 -0.387 0.000 3.337 60 R HA -0.089 4.238 4.340 -0.023 0.000 0.490 60 R C 0.519 176.460 176.300 -0.598 0.000 0.830 60 R CA 0.921 56.791 56.100 -0.382 0.000 1.485 60 R CB -1.423 28.740 30.300 -0.229 0.000 2.108 60 R HN 0.718 nan 8.270 nan 0.000 0.519 61 N N 0.723 119.208 118.700 -0.358 0.000 2.289 61 N HA -0.121 4.606 4.740 -0.023 0.000 0.184 61 N C -0.200 175.113 175.510 -0.329 0.000 1.016 61 N CA 0.835 53.713 53.050 -0.287 0.000 0.872 61 N CB -0.112 38.324 38.487 -0.085 0.000 0.973 61 N HN 0.300 nan 8.380 nan 0.000 0.433 62 N N 0.658 119.144 118.700 -0.357 0.000 3.127 62 N HA -0.049 4.677 4.740 -0.023 0.000 0.317 62 N C 0.055 175.440 175.510 -0.208 0.000 1.242 62 N CA 0.085 52.893 53.050 -0.404 0.000 1.203 62 N CB -0.319 38.024 38.487 -0.241 0.000 1.462 62 N HN 0.330 nan 8.380 nan 0.000 0.546 63 W N -0.430 120.693 121.300 -0.296 0.000 2.993 63 W HA 0.118 4.762 4.660 -0.027 0.000 0.290 63 W C 1.171 177.767 176.519 0.128 0.000 1.203 63 W CA -0.332 56.947 57.345 -0.110 0.000 1.582 63 W CB -0.644 28.620 29.460 -0.328 0.000 1.033 63 W HN 0.397 nan 8.180 nan 0.000 0.594 64 Y N 1.679 122.257 120.300 0.464 0.000 2.574 64 Y HA -0.042 4.506 4.550 -0.003 0.000 0.294 64 Y C 1.868 177.906 175.900 0.231 0.000 1.142 64 Y CA 0.961 59.302 58.100 0.401 0.000 1.314 64 Y CB -1.327 37.328 38.460 0.325 0.000 0.991 64 Y HN 0.020 nan 8.280 nan 0.000 0.555 65 K N 0.405 120.925 120.400 0.199 0.000 2.103 65 K HA -0.094 4.213 4.320 -0.023 0.000 0.204 65 K C 1.162 177.867 176.600 0.175 0.000 1.052 65 K CA 1.612 58.020 56.287 0.202 0.000 0.945 65 K CB -0.237 32.310 32.500 0.079 0.000 0.722 65 K HN 0.263 nan 8.250 nan 0.000 0.443 66 E N 1.231 121.535 120.200 0.173 0.000 2.371 66 E HA -0.027 4.310 4.350 -0.023 0.000 0.194 66 E C 1.865 178.525 176.600 0.100 0.000 1.012 66 E CA 0.360 56.838 56.400 0.129 0.000 0.860 66 E CB 0.055 29.841 29.700 0.144 0.000 0.811 66 E HN 0.065 nan 8.360 nan 0.000 0.502 67 V N 1.567 121.556 119.914 0.125 0.000 2.332 67 V HA -0.253 3.853 4.120 -0.023 0.000 0.248 67 V C 1.996 178.104 176.094 0.022 0.000 1.055 67 V CA 1.745 64.076 62.300 0.052 0.000 1.038 67 V CB -0.379 31.478 31.823 0.057 0.000 0.651 67 V HN 0.256 nan 8.190 nan 0.000 0.450 68 E N 0.112 120.346 120.200 0.056 0.000 2.110 68 E HA -0.156 4.181 4.350 -0.023 0.000 0.193 68 E C 2.305 178.903 176.600 -0.003 0.000 0.988 68 E CA 1.811 58.227 56.400 0.027 0.000 0.804 68 E CB -0.574 29.159 29.700 0.054 0.000 0.745 68 E HN 0.605 nan 8.360 nan 0.000 0.458 69 T N 0.908 115.464 114.554 0.002 0.000 2.896 69 T HA 0.033 4.369 4.350 -0.023 0.000 0.263 69 T C 1.833 176.462 174.700 -0.118 0.000 1.050 69 T CA 1.138 63.218 62.100 -0.033 0.000 1.140 69 T CB -0.025 68.852 68.868 0.015 0.000 0.877 69 T HN 0.235 nan 8.240 nan 0.000 0.457 70 A N 0.968 123.740 122.820 -0.080 0.000 2.169 70 A HA 0.131 4.438 4.320 -0.023 0.000 0.212 70 A C 2.179 179.696 177.584 -0.112 0.000 1.153 70 A CA 0.644 52.616 52.037 -0.109 0.000 0.756 70 A CB -0.249 18.726 19.000 -0.041 0.000 0.813 70 A HN 0.153 nan 8.150 nan 0.000 0.471 71 K N -0.050 120.295 120.400 -0.092 0.000 2.167 71 K HA -0.016 4.290 4.320 -0.023 0.000 0.203 71 K C 1.894 178.441 176.600 -0.089 0.000 1.052 71 K CA 1.278 57.517 56.287 -0.079 0.000 0.956 71 K CB -0.071 32.392 32.500 -0.062 0.000 0.735 71 K HN 0.403 nan 8.250 nan 0.000 0.451 72 S N -0.235 115.393 115.700 -0.119 0.000 2.527 72 S HA 0.078 4.534 4.470 -0.023 0.000 0.222 72 S C 1.563 176.018 174.600 -0.242 0.000 0.985 72 S CA 0.728 58.857 58.200 -0.119 0.000 0.921 72 S CB 0.090 63.235 63.200 -0.093 0.000 0.772 72 S HN 0.364 nan 8.310 nan 0.000 0.529 73 A N 0.382 122.976 122.820 -0.378 0.000 1.984 73 A HA 0.215 4.522 4.320 -0.023 0.000 0.214 73 A C 2.095 179.584 177.584 -0.158 0.000 1.173 73 A CA 0.847 52.566 52.037 -0.530 0.000 0.673 73 A CB -0.489 18.151 19.000 -0.599 0.000 0.830 73 A HN 0.408 nan 8.150 nan 0.000 0.453 74 V N 0.403 120.266 119.914 -0.084 0.000 2.283 74 V HA -0.174 3.933 4.120 -0.023 0.000 0.243 74 V C 2.223 178.323 176.094 0.011 0.000 1.039 74 V CA 2.007 64.302 62.300 -0.009 0.000 1.016 74 V CB -0.561 31.257 31.823 -0.009 0.000 0.650 74 V HN 0.448 nan 8.190 nan 0.000 0.449 75 K N -1.056 119.339 120.400 -0.008 0.000 2.504 75 K HA -0.073 4.233 4.320 -0.023 0.000 0.195 75 K C 1.839 178.430 176.600 -0.015 0.000 1.036 75 K CA 0.446 56.724 56.287 -0.015 0.000 0.984 75 K CB -0.140 32.335 32.500 -0.041 0.000 0.788 75 K HN 0.486 nan 8.250 nan 0.000 0.488 76 H N -0.134 118.922 119.070 -0.024 0.000 2.539 76 H HA 0.052 4.594 4.556 -0.023 0.000 0.269 76 H C 0.444 175.796 175.328 0.041 0.000 0.980 76 H CA 0.974 57.028 56.048 0.009 0.000 1.152 76 H CB 0.627 30.401 29.762 0.020 0.000 1.407 76 H HN 0.372 nan 8.280 nan 0.000 0.564 77 G N 0.245 109.135 108.800 0.150 0.000 2.683 77 G HA2 0.077 4.023 3.960 -0.023 0.000 0.234 77 G HA3 0.077 4.023 3.960 -0.023 0.000 0.234 77 G C -0.392 174.594 174.900 0.144 0.000 1.135 77 G CA 0.137 45.313 45.100 0.126 0.000 0.975 77 G HN 0.626 nan 8.290 nan 0.000 0.511 78 A N -0.216 122.686 122.820 0.136 0.000 2.606 78 A HA 0.923 5.229 4.320 -0.023 0.000 0.293 78 A C -0.178 177.484 177.584 0.129 0.000 1.082 78 A CA -0.325 51.805 52.037 0.154 0.000 0.685 78 A CB 1.259 20.414 19.000 0.259 0.000 1.284 78 A HN 1.866 nan 8.150 nan 0.000 0.408 79 I N -0.614 120.031 120.570 0.126 0.000 2.498 79 I HA 0.866 5.022 4.170 -0.023 0.000 0.301 79 I C -0.815 175.436 176.117 0.223 0.000 0.984 79 I CA -0.982 60.408 61.300 0.150 0.000 1.204 79 I CB 1.779 39.788 38.000 0.015 0.000 1.362 79 I HN 0.289 nan 8.210 nan 0.000 0.471 80 V N 5.259 125.338 119.914 0.275 0.000 2.680 80 V HA 0.653 4.760 4.120 -0.023 0.000 0.309 80 V C -0.431 175.920 176.094 0.429 0.000 1.052 80 V CA -0.556 61.913 62.300 0.283 0.000 0.908 80 V CB 1.231 33.140 31.823 0.143 0.000 1.001 80 V HN 0.849 nan 8.190 nan 0.000 0.431 81 F N 1.224 121.299 119.950 0.209 0.000 2.664 81 F HA 1.028 5.542 4.527 -0.022 0.000 0.317 81 F C -0.410 175.483 175.800 0.155 0.000 1.108 81 F CA -1.137 56.982 58.000 0.198 0.000 0.957 81 F CB 1.810 40.953 39.000 0.237 0.000 1.365 81 F HN 0.716 nan 8.300 nan 0.000 0.475 82 A N 1.162 124.046 122.820 0.106 0.000 2.414 82 A HA 0.723 5.029 4.320 -0.023 0.000 0.306 82 A C -1.341 176.232 177.584 -0.018 0.000 1.054 82 A CA -0.683 51.304 52.037 -0.083 0.000 0.724 82 A CB 1.550 20.473 19.000 -0.128 0.000 1.267 82 A HN 0.933 nan 8.150 nan 0.000 0.418 83 S N 2.931 118.604 115.700 -0.044 0.000 2.659 83 S HA 0.730 5.187 4.470 -0.023 0.000 0.312 83 S C -2.957 171.639 174.600 -0.006 0.000 1.114 83 S CA -1.544 56.644 58.200 -0.021 0.000 1.063 83 S CB 1.331 64.514 63.200 -0.028 0.000 0.996 83 S HN 0.537 nan 8.310 nan 0.000 0.478 84 P HA 0.172 nan 4.420 nan 0.000 0.279 84 P C 0.231 177.576 177.300 0.074 0.000 1.239 84 P CA -0.419 62.740 63.100 0.098 0.000 0.789 84 P CB 0.702 32.499 31.700 0.161 0.000 0.933 85 W N 1.681 122.987 121.300 0.011 0.000 2.728 85 W HA 0.123 4.770 4.660 -0.022 0.000 0.270 85 W C 0.122 176.697 176.519 0.093 0.000 1.150 85 W CA 0.410 57.706 57.345 -0.081 0.000 1.518 85 W CB 0.364 29.757 29.460 -0.112 0.000 1.069 85 W HN 0.281 nan 8.180 nan 0.000 0.590 86 N N 1.066 120.023 118.700 0.428 0.000 2.623 86 N HA 0.203 4.930 4.740 -0.023 0.000 0.256 86 N C -2.760 172.917 175.510 0.277 0.000 1.045 86 N CA -1.283 51.974 53.050 0.344 0.000 0.863 86 N CB 1.636 40.330 38.487 0.345 0.000 1.182 86 N HN -0.308 nan 8.380 nan 0.000 0.523 87 P HA -0.008 nan 4.420 nan 0.000 0.266 87 P C -2.298 175.009 177.300 0.012 0.000 1.180 87 P CA -0.432 62.745 63.100 0.128 0.000 0.765 87 P CB -0.320 31.353 31.700 -0.045 0.000 0.806 88 P HA -0.068 nan 4.420 nan 0.000 0.269 88 P C 0.412 177.692 177.300 -0.033 0.000 1.211 88 P CA 0.279 63.321 63.100 -0.096 0.000 0.781 88 P CB 0.291 31.887 31.700 -0.174 0.000 0.877 89 S N 0.187 115.879 115.700 -0.013 0.000 2.815 89 S HA 0.077 4.533 4.470 -0.023 0.000 0.254 89 S C 0.221 174.814 174.600 -0.011 0.000 1.197 89 S CA -0.153 58.043 58.200 -0.006 0.000 1.216 89 S CB -1.299 61.905 63.200 0.006 0.000 0.871 89 S HN 0.250 nan 8.310 nan 0.000 0.473 90 D N 1.034 121.425 120.400 -0.015 0.000 2.422 90 D HA 0.140 4.767 4.640 -0.023 0.000 0.218 90 D C 1.424 177.715 176.300 -0.015 0.000 1.047 90 D CA 0.402 54.397 54.000 -0.008 0.000 0.885 90 D CB 0.242 41.044 40.800 0.004 0.000 1.035 90 D HN 0.601 nan 8.370 nan 0.000 0.502 91 M N -0.857 118.727 119.600 -0.028 0.000 2.340 91 M HA 0.346 4.812 4.480 -0.023 0.000 0.345 91 M C -0.674 175.568 176.300 -0.097 0.000 1.008 91 M CA -0.119 55.150 55.300 -0.051 0.000 0.987 91 M CB 1.035 33.619 32.600 -0.027 0.000 1.598 91 M HN -0.336 nan 8.290 nan 0.000 0.569 92 V N 2.265 122.135 119.914 -0.074 0.000 2.612 92 V HA 0.580 4.686 4.120 -0.023 0.000 0.301 92 V C -0.373 175.680 176.094 -0.067 0.000 1.046 92 V CA -0.463 61.785 62.300 -0.086 0.000 0.946 92 V CB 1.589 33.383 31.823 -0.047 0.000 1.003 92 V HN 0.525 nan 8.190 nan 0.000 0.459 93 E N 0.827 120.984 120.200 -0.071 0.000 2.356 93 E HA 0.615 4.951 4.350 -0.023 0.000 0.275 93 E C -1.003 175.580 176.600 -0.029 0.000 0.904 93 E CA -0.932 55.442 56.400 -0.043 0.000 0.757 93 E CB 2.034 31.714 29.700 -0.033 0.000 1.232 93 E HN 0.631 nan 8.360 nan 0.000 0.442 94 T N 0.403 114.934 114.554 -0.039 0.000 2.753 94 T HA 0.496 4.832 4.350 -0.023 0.000 0.297 94 T C -0.154 174.522 174.700 -0.040 0.000 0.981 94 T CA -0.849 61.198 62.100 -0.089 0.000 0.956 94 T CB -0.244 68.544 68.868 -0.134 0.000 0.936 94 T HN 0.461 nan 8.240 nan 0.000 0.463 101 T N -0.698 113.755 114.554 -0.167 0.000 4.313 101 T HA 0.404 4.741 4.350 -0.023 0.000 0.272 101 T C 0.310 174.857 174.700 -0.255 0.000 1.298 101 T CA -0.256 61.727 62.100 -0.195 0.000 1.124 101 T CB -0.498 68.313 68.868 -0.095 0.000 1.352 101 T HN 0.150 nan 8.240 nan 0.000 1.013 102 S N -0.362 115.103 115.700 -0.391 0.000 2.680 102 S HA 0.636 5.093 4.470 -0.023 0.000 0.140 102 S C -0.518 173.761 174.600 -0.535 0.000 1.357 102 S CA -0.750 57.228 58.200 -0.370 0.000 1.201 102 S CB 0.169 63.211 63.200 -0.263 0.000 1.547 102 S HN 1.086 nan 8.310 nan 0.000 0.411 103 A N 2.378 124.786 122.820 -0.685 0.000 2.456 103 A HA 0.657 4.963 4.320 -0.023 0.000 0.288 103 A C -0.567 176.736 177.584 -0.469 0.000 1.042 103 A CA -0.795 50.764 52.037 -0.796 0.000 0.738 103 A CB 1.128 19.331 19.000 -1.330 0.000 1.266 103 A HN 0.450 nan 8.150 nan 0.000 0.407 104 K N 1.644 121.870 120.400 -0.289 0.000 2.270 104 K HA 0.501 4.808 4.320 -0.023 0.000 0.276 104 K C 0.047 176.641 176.600 -0.011 0.000 1.023 104 K CA -0.171 56.053 56.287 -0.106 0.000 0.955 104 K CB 1.303 33.770 32.500 -0.054 0.000 0.975 104 K HN 0.787 nan 8.250 nan 0.000 0.471 105 R N 2.397 122.879 120.500 -0.030 0.000 2.680 105 R HA 0.239 4.566 4.340 -0.023 0.000 0.269 105 R C -1.761 174.362 176.300 -0.294 0.000 1.026 105 R CA -0.860 55.165 56.100 -0.125 0.000 0.889 105 R CB 0.961 31.266 30.300 0.008 0.000 1.241 105 R HN 0.428 nan 8.270 nan 0.000 0.463 106 L N 3.015 123.897 121.223 -0.569 0.000 2.331 106 L HA 0.350 4.676 4.340 -0.023 0.000 0.278 106 L C -0.263 176.167 176.870 -0.733 0.000 1.106 106 L CA 0.302 54.758 54.840 -0.639 0.000 0.824 106 L CB 0.784 42.335 42.059 -0.847 0.000 1.142 106 L HN 0.579 nan 8.230 nan 0.000 0.443 107 K N 3.877 123.967 120.400 -0.517 0.000 2.414 107 K HA -0.018 4.289 4.320 -0.023 0.000 0.272 107 K C 0.269 176.457 176.600 -0.686 0.000 0.993 107 K CA 0.436 56.468 56.287 -0.426 0.000 0.964 107 K CB 0.485 32.867 32.500 -0.197 0.000 0.925 107 K HN 0.526 nan 8.250 nan 0.000 0.487 108 Y N 1.037 121.104 120.300 -0.389 0.000 2.206 108 Y HA -0.165 4.372 4.550 -0.022 0.000 0.292 108 Y C 1.947 177.777 175.900 -0.116 0.000 1.123 108 Y CA 1.161 59.063 58.100 -0.330 0.000 1.142 108 Y CB -0.032 38.393 38.460 -0.059 0.000 1.006 108 Y HN 0.652 nan 8.280 nan 0.000 0.518 109 N N 0.062 118.817 118.700 0.091 0.000 2.421 109 N HA -0.068 4.658 4.740 -0.023 0.000 0.201 109 N C 0.076 175.621 175.510 0.059 0.000 1.198 109 N CA 0.629 53.736 53.050 0.095 0.000 0.838 109 N CB -0.052 38.481 38.487 0.078 0.000 1.011 109 N HN 0.241 nan 8.380 nan 0.000 0.463 110 K N -0.077 120.315 120.400 -0.014 0.000 2.734 110 K HA 0.127 4.433 4.320 -0.023 0.000 0.200 110 K C -0.048 176.593 176.600 0.067 0.000 1.120 110 K CA -0.386 55.910 56.287 0.015 0.000 1.067 110 K CB 0.017 32.495 32.500 -0.037 0.000 0.771 110 K HN 0.138 nan 8.250 nan 0.000 0.481 111 Y N 0.550 120.962 120.300 0.185 0.000 2.220 111 Y HA -0.188 4.349 4.550 -0.023 0.000 0.291 111 Y C 2.384 178.520 175.900 0.395 0.000 1.129 111 Y CA 1.306 59.608 58.100 0.336 0.000 1.161 111 Y CB 0.217 38.883 38.460 0.344 0.000 0.997 111 Y HN 0.189 nan 8.280 nan 0.000 0.522 112 A N -0.119 122.942 122.820 0.401 0.000 1.968 112 A HA -0.060 4.247 4.320 -0.023 0.000 0.217 112 A C 2.237 179.978 177.584 0.261 0.000 1.169 112 A CA 1.308 53.510 52.037 0.275 0.000 0.638 112 A CB -0.938 18.168 19.000 0.177 0.000 0.812 112 A HN 0.388 nan 8.150 nan 0.000 0.446 113 A N -2.021 120.953 122.820 0.257 0.000 2.172 113 A HA 0.044 4.350 4.320 -0.023 0.000 0.216 113 A C 1.854 179.626 177.584 0.315 0.000 1.154 113 A CA 1.420 53.594 52.037 0.228 0.000 0.701 113 A CB -0.521 18.578 19.000 0.165 0.000 0.789 113 A HN 0.786 nan 8.150 nan 0.000 0.465 114 Y N -0.940 119.520 120.300 0.267 0.000 2.522 114 Y HA 0.411 4.947 4.550 -0.022 0.000 0.277 114 Y C 2.267 178.404 175.900 0.396 0.000 1.104 114 Y CA 0.357 58.654 58.100 0.327 0.000 1.260 114 Y CB -0.284 38.369 38.460 0.321 0.000 1.151 114 Y HN 0.203 nan 8.280 nan 0.000 0.539 115 A N 0.394 123.381 122.820 0.279 0.000 1.972 115 A HA -0.143 4.164 4.320 -0.023 0.000 0.219 115 A C 2.027 179.649 177.584 0.063 0.000 1.169 115 A CA 1.613 53.740 52.037 0.149 0.000 0.635 115 A CB -0.440 18.671 19.000 0.185 0.000 0.810 115 A HN 0.504 nan 8.150 nan 0.000 0.446 116 Q N -1.183 118.689 119.800 0.121 0.000 2.187 116 Q HA -0.123 4.204 4.340 -0.023 0.000 0.199 116 Q C 1.818 177.900 176.000 0.137 0.000 0.957 116 Q CA 1.596 57.466 55.803 0.112 0.000 0.857 116 Q CB -0.399 28.417 28.738 0.129 0.000 0.929 116 Q HN 0.960 nan 8.270 nan 0.000 0.453 117 H N 0.371 119.493 119.070 0.087 0.000 2.457 117 H HA -0.058 4.485 4.556 -0.022 0.000 0.297 117 H C 1.772 177.145 175.328 0.075 0.000 1.092 117 H CA 1.341 57.475 56.048 0.143 0.000 1.309 117 H CB -0.038 29.838 29.762 0.189 0.000 1.382 117 H HN 0.113 nan 8.280 nan 0.000 0.535 118 L N -0.306 120.814 121.223 -0.172 0.000 2.131 118 L HA -0.087 4.240 4.340 -0.023 0.000 0.206 118 L C 2.267 179.073 176.870 -0.106 0.000 1.087 118 L CA 0.816 55.519 54.840 -0.229 0.000 0.767 118 L CB -0.333 41.593 42.059 -0.220 0.000 0.917 118 L HN 0.341 nan 8.230 nan 0.000 0.441 119 N N -0.048 118.632 118.700 -0.033 0.000 2.381 119 N HA -0.156 4.571 4.740 -0.023 0.000 0.182 119 N C 1.129 176.663 175.510 0.040 0.000 1.025 119 N CA 1.008 54.063 53.050 0.008 0.000 0.888 119 N CB -0.013 38.490 38.487 0.025 0.000 0.965 119 N HN 0.320 nan 8.380 nan 0.000 0.438 120 D N -0.114 120.330 120.400 0.072 0.000 2.183 120 D HA -0.081 4.545 4.640 -0.023 0.000 0.203 120 D C 1.566 177.941 176.300 0.126 0.000 0.969 120 D CA 0.348 54.448 54.000 0.166 0.000 0.842 120 D CB -0.237 40.747 40.800 0.308 0.000 0.957 120 D HN 0.182 nan 8.370 nan 0.000 0.484 121 F N 1.090 120.848 119.950 -0.320 0.000 2.163 121 F HA -0.158 4.358 4.527 -0.019 0.000 0.297 121 F C 2.123 177.808 175.800 -0.192 0.000 1.094 121 F CA 0.820 58.460 58.000 -0.600 0.000 1.290 121 F CB -0.161 38.269 39.000 -0.951 0.000 1.017 121 F HN -0.219 nan 8.300 nan 0.000 0.483 122 V N -0.394 119.489 119.914 -0.052 0.000 2.261 122 V HA -0.304 3.803 4.120 -0.023 0.000 0.246 122 V C 2.131 178.185 176.094 -0.066 0.000 1.047 122 V CA 2.384 64.646 62.300 -0.064 0.000 1.015 122 V CB -1.504 30.313 31.823 -0.010 0.000 0.642 122 V HN 0.381 nan 8.190 nan 0.000 0.446 123 T N -0.424 114.127 114.554 -0.004 0.000 3.155 123 T HA -0.072 4.264 4.350 -0.023 0.000 0.264 123 T C 1.422 176.150 174.700 0.047 0.000 1.160 123 T CA 1.139 63.249 62.100 0.018 0.000 1.075 123 T CB -0.357 68.540 68.868 0.049 0.000 0.921 123 T HN 0.474 nan 8.240 nan 0.000 0.533 124 F N 1.193 121.065 119.950 -0.130 0.000 2.317 124 F HA 0.270 4.784 4.527 -0.021 0.000 0.290 124 F C 1.969 177.639 175.800 -0.217 0.000 1.075 124 F CA 0.403 58.327 58.000 -0.127 0.000 1.380 124 F CB -0.074 38.875 39.000 -0.085 0.000 1.093 124 F HN -0.065 nan 8.300 nan 0.000 0.524 125 M N 0.801 120.220 119.600 -0.301 0.000 2.296 125 M HA -0.120 4.347 4.480 -0.023 0.000 0.265 125 M C 2.141 178.292 176.300 -0.248 0.000 1.064 125 M CA 1.189 56.274 55.300 -0.359 0.000 1.109 125 M CB -1.158 31.212 32.600 -0.383 0.000 1.396 125 M HN 0.231 nan 8.290 nan 0.000 0.430 126 K N 0.719 121.009 120.400 -0.183 0.000 2.001 126 K HA -0.165 4.142 4.320 -0.023 0.000 0.208 126 K C 1.601 178.118 176.600 -0.138 0.000 1.048 126 K CA 1.388 57.600 56.287 -0.125 0.000 0.932 126 K CB -0.047 32.405 32.500 -0.080 0.000 0.715 126 K HN 0.212 nan 8.250 nan 0.000 0.437 127 N N 1.958 120.559 118.700 -0.165 0.000 2.137 127 N HA -0.174 4.552 4.740 -0.023 0.000 0.190 127 N C 0.503 175.913 175.510 -0.167 0.000 1.017 127 N CA 1.582 54.541 53.050 -0.152 0.000 0.859 127 N CB -0.539 37.855 38.487 -0.156 0.000 1.002 127 N HN 0.473 nan 8.380 nan 0.000 0.428 128 N N -0.531 118.030 118.700 -0.231 0.000 2.558 128 N HA 0.298 5.024 4.740 -0.023 0.000 0.281 128 N C 0.413 175.835 175.510 -0.147 0.000 1.219 128 N CA 0.007 52.940 53.050 -0.196 0.000 0.942 128 N CB 0.114 38.449 38.487 -0.253 0.000 1.241 128 N HN 0.103 nan 8.380 nan 0.000 0.511 129 G N -0.832 107.898 108.800 -0.117 0.000 2.256 129 G HA2 -0.199 3.747 3.960 -0.023 0.000 0.272 129 G HA3 -0.199 3.747 3.960 -0.023 0.000 0.272 129 G C -0.693 174.161 174.900 -0.077 0.000 1.076 129 G CA 0.263 45.313 45.100 -0.084 0.000 0.882 129 G HN 0.393 nan 8.290 nan 0.000 0.497 130 V N 0.173 120.035 119.914 -0.087 0.000 2.445 130 V HA 0.338 4.445 4.120 -0.023 0.000 0.283 130 V C -0.137 175.930 176.094 -0.045 0.000 1.014 130 V CA -1.388 60.873 62.300 -0.065 0.000 0.852 130 V CB 1.602 33.375 31.823 -0.083 0.000 1.021 130 V HN 0.305 nan 8.190 nan 0.000 0.435 131 N N 3.649 122.343 118.700 -0.010 0.000 2.405 131 N HA 0.344 5.070 4.740 -0.023 0.000 0.260 131 N C -0.559 174.986 175.510 0.059 0.000 1.152 131 N CA 0.049 53.107 53.050 0.014 0.000 0.948 131 N CB 1.070 39.573 38.487 0.026 0.000 1.111 131 N HN 0.712 nan 8.380 nan 0.000 0.485 132 L N 3.305 124.560 121.223 0.053 0.000 2.326 132 L HA 0.240 4.567 4.340 -0.023 0.000 0.278 132 L C 0.722 177.685 176.870 0.155 0.000 1.092 132 L CA -0.337 54.572 54.840 0.115 0.000 0.810 132 L CB 0.743 42.850 42.059 0.080 0.000 1.153 132 L HN 0.579 nan 8.230 nan 0.000 0.439 133 Y N 4.769 125.143 120.300 0.124 0.000 2.177 133 Y HA 0.374 4.910 4.550 -0.024 0.000 0.291 133 Y C 0.759 176.691 175.900 0.052 0.000 1.117 133 Y CA 1.074 59.240 58.100 0.111 0.000 1.114 133 Y CB 0.343 38.918 38.460 0.191 0.000 1.017 133 Y HN 0.659 nan 8.280 nan 0.000 0.505 134 A N -0.270 122.740 122.820 0.317 0.000 2.564 134 A HA 0.660 4.967 4.320 -0.023 0.000 0.288 134 A C -1.888 175.802 177.584 0.177 0.000 1.164 134 A CA -0.614 51.498 52.037 0.125 0.000 0.712 134 A CB 1.296 20.279 19.000 -0.029 0.000 1.303 134 A HN 0.238 nan 8.150 nan 0.000 0.418 135 I N -0.267 120.344 120.570 0.067 0.000 2.752 135 I HA 0.507 4.663 4.170 -0.023 0.000 0.295 135 I C -0.278 175.846 176.117 0.011 0.000 1.219 135 I CA -0.160 61.181 61.300 0.067 0.000 1.030 135 I CB 2.200 40.209 38.000 0.014 0.000 1.259 135 I HN 0.672 nan 8.210 nan 0.000 0.423 136 S N 3.287 118.997 115.700 0.017 0.000 2.687 136 S HA 0.459 4.916 4.470 -0.023 0.000 0.283 136 S C 0.717 175.267 174.600 -0.083 0.000 1.170 136 S CA -0.579 57.598 58.200 -0.038 0.000 1.008 136 S CB 1.837 65.024 63.200 -0.021 0.000 1.026 136 S HN 0.452 nan 8.310 nan 0.000 0.541 137 V N 1.569 121.393 119.914 -0.150 0.000 2.599 137 V HA 0.212 4.318 4.120 -0.023 0.000 0.245 137 V C 0.413 176.285 176.094 -0.369 0.000 1.046 137 V CA 1.000 63.147 62.300 -0.255 0.000 1.065 137 V CB -0.350 31.254 31.823 -0.366 0.000 0.703 137 V HN 0.819 nan 8.190 nan 0.000 0.464 138 Q N -0.610 118.971 119.800 -0.365 0.000 2.574 138 Q HA 0.261 4.587 4.340 -0.023 0.000 0.265 138 Q C -1.062 174.760 176.000 -0.296 0.000 0.975 138 Q CA -0.346 55.257 55.803 -0.333 0.000 0.923 138 Q CB 0.908 29.311 28.738 -0.559 0.000 1.518 138 Q HN 0.337 nan 8.270 nan 0.000 0.401 139 N N 2.008 120.472 118.700 -0.393 0.000 2.497 139 N HA 0.191 4.917 4.740 -0.023 0.000 0.271 139 N C -0.935 174.539 175.510 -0.059 0.000 1.142 139 N CA 0.167 52.920 53.050 -0.495 0.000 0.965 139 N CB 0.507 38.132 38.487 -1.437 0.000 1.077 139 N HN 0.643 nan 8.380 nan 0.000 0.462 140 E N 1.489 121.719 120.200 0.049 0.000 2.131 140 E HA -0.202 4.135 4.350 -0.023 0.000 0.166 140 E C -1.810 175.004 176.600 0.357 0.000 1.514 140 E CA -0.208 56.364 56.400 0.288 0.000 0.646 140 E CB -0.530 29.528 29.700 0.598 0.000 1.051 140 E HN 0.665 nan 8.360 nan 0.000 0.315 141 P HA -0.149 nan 4.420 nan 0.000 0.223 141 P C 0.781 178.020 177.300 -0.103 0.000 1.151 141 P CA 1.165 64.362 63.100 0.162 0.000 0.787 141 P CB 0.154 31.938 31.700 0.139 0.000 0.788 142 D N -2.552 117.817 120.400 -0.051 0.000 2.328 142 D HA -0.076 4.550 4.640 -0.023 0.000 0.221 142 D C -0.239 176.035 176.300 -0.044 0.000 1.072 142 D CA -0.132 53.779 54.000 -0.148 0.000 0.850 142 D CB -0.556 40.266 40.800 0.038 0.000 0.922 142 D HN 0.183 nan 8.370 nan 0.000 0.516 143 Y N 0.783 120.964 120.300 -0.199 0.000 2.520 143 Y HA 0.500 5.037 4.550 -0.023 0.000 0.339 143 Y C -1.169 174.555 175.900 -0.293 0.000 1.113 143 Y CA -1.135 56.775 58.100 -0.316 0.000 1.255 143 Y CB 0.856 38.793 38.460 -0.871 0.000 1.099 143 Y HN 0.035 nan 8.280 nan 0.000 0.628 144 A N 3.286 125.931 122.820 -0.291 0.000 3.308 144 A HA 0.289 4.595 4.320 -0.023 0.000 0.275 144 A C 0.178 177.494 177.584 -0.446 0.000 0.950 144 A CA -0.430 51.188 52.037 -0.698 0.000 0.987 144 A CB -0.583 18.075 19.000 -0.570 0.000 1.146 144 A HN 0.820 nan 8.150 nan 0.000 0.488 145 H N 0.195 118.949 119.070 -0.527 0.000 2.566 145 H HA -0.079 4.463 4.556 -0.023 0.000 0.285 145 H C 0.828 175.898 175.328 -0.431 0.000 1.041 145 H CA 1.483 57.261 56.048 -0.449 0.000 1.207 145 H CB 0.676 30.205 29.762 -0.390 0.000 1.353 145 H HN 0.650 nan 8.280 nan 0.000 0.604 146 E N 0.024 119.986 120.200 -0.398 0.000 2.870 146 E HA 0.005 4.342 4.350 -0.023 0.000 0.185 146 E C 1.272 177.854 176.600 -0.030 0.000 1.084 146 E CA 0.104 56.387 56.400 -0.194 0.000 1.246 146 E CB -0.382 29.270 29.700 -0.080 0.000 1.382 146 E HN 0.336 nan 8.360 nan 0.000 0.492 147 W N 2.813 124.190 121.300 0.128 0.000 1.763 147 W HA 0.428 5.075 4.660 -0.021 0.000 0.619 147 W C 0.329 176.943 176.519 0.159 0.000 1.755 147 W CA -0.250 57.207 57.345 0.186 0.000 1.933 147 W CB -1.200 28.463 29.460 0.339 0.000 3.002 147 W HN -0.341 nan 8.180 nan 0.000 0.782 148 T N 0.269 115.182 114.554 0.599 0.000 2.910 148 T HA 0.136 4.472 4.350 -0.023 0.000 0.293 148 T C -1.430 173.583 174.700 0.520 0.000 1.015 148 T CA -0.065 62.278 62.100 0.405 0.000 1.094 148 T CB 0.512 69.590 68.868 0.349 0.000 0.968 148 T HN 0.264 nan 8.240 nan 0.000 0.521 149 W N 1.923 123.266 121.300 0.071 0.000 2.475 149 W HA 0.561 5.207 4.660 -0.023 0.000 0.317 149 W C -1.518 175.012 176.519 0.018 0.000 1.046 149 W CA -1.497 55.897 57.345 0.082 0.000 1.215 149 W CB 0.893 30.388 29.460 0.059 0.000 1.335 149 W HN 0.637 nan 8.180 nan 0.000 0.471 150 W N 3.093 124.430 121.300 0.061 0.000 2.702 150 W HA 0.496 5.142 4.660 -0.023 0.000 0.331 150 W C 0.442 176.917 176.519 -0.074 0.000 1.049 150 W CA -0.679 56.664 57.345 -0.003 0.000 1.230 150 W CB 1.400 30.839 29.460 -0.034 0.000 1.408 150 W HN 0.176 nan 8.180 nan 0.000 0.492 151 T N -0.344 114.308 114.554 0.163 0.000 2.897 151 T HA 0.367 4.704 4.350 -0.023 0.000 0.278 151 T C -1.974 172.788 174.700 0.105 0.000 0.981 151 T CA -1.766 60.374 62.100 0.067 0.000 0.973 151 T CB 1.457 70.350 68.868 0.042 0.000 1.092 151 T HN 0.051 nan 8.240 nan 0.000 0.543 152 P HA -0.149 nan 4.420 nan 0.000 0.216 152 P C 1.912 179.266 177.300 0.091 0.000 1.150 152 P CA 1.085 64.225 63.100 0.066 0.000 0.837 152 P CB -0.010 31.715 31.700 0.042 0.000 0.786 153 Q N -0.185 119.672 119.800 0.093 0.000 2.187 153 Q HA -0.112 4.215 4.340 -0.023 0.000 0.199 153 Q C 1.786 177.880 176.000 0.157 0.000 0.957 153 Q CA 1.321 57.188 55.803 0.107 0.000 0.857 153 Q CB -0.905 27.887 28.738 0.090 0.000 0.929 153 Q HN 0.351 nan 8.270 nan 0.000 0.453 154 E N 0.628 120.946 120.200 0.197 0.000 2.047 154 E HA -0.106 4.230 4.350 -0.023 0.000 0.191 154 E C 1.953 178.778 176.600 0.374 0.000 0.987 154 E CA 0.792 57.357 56.400 0.275 0.000 0.799 154 E CB -0.020 29.814 29.700 0.224 0.000 0.752 154 E HN 0.235 nan 8.360 nan 0.000 0.449 155 I N 0.988 121.768 120.570 0.351 0.000 2.493 155 I HA -0.205 3.952 4.170 -0.023 0.000 0.254 155 I C 2.052 178.278 176.117 0.182 0.000 1.160 155 I CA 0.445 61.902 61.300 0.261 0.000 1.445 155 I CB 0.062 38.133 38.000 0.118 0.000 1.086 155 I HN 0.090 nan 8.210 nan 0.000 0.433 156 L N 0.330 121.640 121.223 0.145 0.000 2.044 156 L HA -0.103 4.224 4.340 -0.023 0.000 0.205 156 L C 2.480 179.401 176.870 0.084 0.000 1.075 156 L CA 1.791 56.688 54.840 0.095 0.000 0.747 156 L CB -0.791 41.313 42.059 0.076 0.000 0.903 156 L HN 0.110 nan 8.230 nan 0.000 0.435 157 R N -1.900 118.657 120.500 0.095 0.000 2.193 157 R HA -0.092 4.234 4.340 -0.023 0.000 0.213 157 R C 2.159 178.442 176.300 -0.029 0.000 1.055 157 R CA 0.973 57.096 56.100 0.038 0.000 0.995 157 R CB -0.264 30.073 30.300 0.061 0.000 0.893 157 R HN 0.444 nan 8.270 nan 0.000 0.459 158 F N 0.426 120.300 119.950 -0.128 0.000 2.146 158 F HA -0.166 4.347 4.527 -0.023 0.000 0.298 158 F C 1.880 177.641 175.800 -0.065 0.000 1.096 158 F CA 1.292 59.196 58.000 -0.161 0.000 1.275 158 F CB 0.092 39.127 39.000 0.058 0.000 1.008 158 F HN -0.067 nan 8.300 nan 0.000 0.480 159 M N 0.045 119.693 119.600 0.080 0.000 2.296 159 M HA -0.124 4.343 4.480 -0.023 0.000 0.265 159 M C 2.137 178.378 176.300 -0.099 0.000 1.064 159 M CA 1.373 56.665 55.300 -0.014 0.000 1.109 159 M CB -1.104 31.527 32.600 0.051 0.000 1.396 159 M HN 0.196 nan 8.290 nan 0.000 0.430 160 R N -0.176 120.275 120.500 -0.082 0.000 2.115 160 R HA -0.128 4.198 4.340 -0.023 0.000 0.226 160 R C 1.385 177.619 176.300 -0.110 0.000 1.100 160 R CA 1.099 57.153 56.100 -0.076 0.000 0.980 160 R CB 0.119 30.394 30.300 -0.041 0.000 0.875 160 R HN 0.301 nan 8.270 nan 0.000 0.445 161 E N -1.752 118.344 120.200 -0.174 0.000 2.508 161 E HA 0.094 4.431 4.350 -0.023 0.000 0.217 161 E C 0.411 176.875 176.600 -0.226 0.000 0.896 161 E CA 0.272 56.575 56.400 -0.161 0.000 1.118 161 E CB 0.756 30.389 29.700 -0.112 0.000 1.133 161 E HN 0.213 nan 8.360 nan 0.000 0.526 162 N N -0.657 117.787 118.700 -0.427 0.000 2.360 162 N HA 0.161 4.887 4.740 -0.023 0.000 0.211 162 N C 0.922 176.150 175.510 -0.471 0.000 1.147 162 N CA 0.619 53.356 53.050 -0.520 0.000 0.866 162 N CB 0.729 38.707 38.487 -0.848 0.000 1.206 162 N HN 0.032 nan 8.380 nan 0.000 0.478 163 A N 0.466 123.009 122.820 -0.462 0.000 2.261 163 A HA 0.307 4.613 4.320 -0.023 0.000 0.208 163 A C 1.925 179.431 177.584 -0.130 0.000 1.223 163 A CA 0.777 52.691 52.037 -0.205 0.000 0.833 163 A CB -0.808 18.129 19.000 -0.105 0.000 0.830 163 A HN 0.329 nan 8.150 nan 0.000 0.483 164 G N 0.021 108.738 108.800 -0.139 0.000 2.430 164 G HA2 -0.009 3.938 3.960 -0.023 0.000 0.216 164 G HA3 -0.009 3.938 3.960 -0.023 0.000 0.216 164 G C 1.298 176.158 174.900 -0.068 0.000 1.146 164 G CA 1.115 46.160 45.100 -0.091 0.000 0.793 164 G HN 0.887 nan 8.290 nan 0.000 0.537 165 S N -0.060 115.600 115.700 -0.066 0.000 2.506 165 S HA 0.536 4.993 4.470 -0.023 0.000 0.245 165 S C 0.062 174.643 174.600 -0.031 0.000 1.088 165 S CA -0.711 57.465 58.200 -0.040 0.000 1.099 165 S CB -0.431 62.754 63.200 -0.025 0.000 0.805 165 S HN 0.147 nan 8.310 nan 0.000 0.461 166 I N 1.811 122.357 120.570 -0.040 0.000 2.378 166 I HA 0.364 4.520 4.170 -0.023 0.000 0.291 166 I C -0.355 175.739 176.117 -0.038 0.000 0.992 166 I CA -0.816 60.465 61.300 -0.033 0.000 1.154 166 I CB 1.514 39.495 38.000 -0.031 0.000 1.315 166 I HN 0.079 nan 8.210 nan 0.000 0.448 167 N N 5.637 124.318 118.700 -0.032 0.000 3.229 167 N HA 0.609 5.335 4.740 -0.023 0.000 0.275 167 N C -0.608 174.873 175.510 -0.047 0.000 1.225 167 N CA 0.042 53.068 53.050 -0.039 0.000 1.119 167 N CB 0.537 39.007 38.487 -0.029 0.000 1.392 167 N HN 0.796 nan 8.380 nan 0.000 0.520 168 A N 0.630 123.412 122.820 -0.064 0.000 2.438 168 A HA 0.560 4.866 4.320 -0.023 0.000 0.301 168 A C -1.159 176.353 177.584 -0.119 0.000 1.101 168 A CA -0.868 51.118 52.037 -0.084 0.000 0.621 168 A CB 0.751 19.726 19.000 -0.042 0.000 1.350 168 A HN 0.312 nan 8.150 nan 0.000 0.496 169 R N 0.163 120.563 120.500 -0.165 0.000 2.248 169 R HA 0.477 4.804 4.340 -0.023 0.000 0.328 169 R C -0.666 175.538 176.300 -0.161 0.000 1.067 169 R CA -0.113 55.870 56.100 -0.195 0.000 0.924 169 R CB 0.861 30.986 30.300 -0.292 0.000 1.013 169 R HN 0.428 nan 8.270 nan 0.000 0.454 170 V N 5.997 125.830 119.914 -0.135 0.000 2.470 170 V HA 0.122 4.228 4.120 -0.023 0.000 0.276 170 V C 0.638 176.643 176.094 -0.149 0.000 1.040 170 V CA 0.021 62.257 62.300 -0.106 0.000 1.008 170 V CB 0.389 32.173 31.823 -0.065 0.000 0.990 170 V HN 0.640 nan 8.190 nan 0.000 0.477 171 I N 4.867 125.347 120.570 -0.149 0.000 2.315 171 I HA 0.681 4.838 4.170 -0.023 0.000 0.291 171 I C 0.335 176.369 176.117 -0.138 0.000 1.006 171 I CA -0.025 61.167 61.300 -0.181 0.000 1.265 171 I CB 1.361 39.250 38.000 -0.186 0.000 1.387 171 I HN 0.716 nan 8.210 nan 0.000 0.475 172 A N 8.673 131.413 122.820 -0.134 0.000 2.515 172 A HA 0.815 5.122 4.320 -0.023 0.000 0.298 172 A C -2.535 174.980 177.584 -0.115 0.000 1.059 172 A CA -1.124 50.839 52.037 -0.122 0.000 0.698 172 A CB 1.915 20.866 19.000 -0.081 0.000 1.289 172 A HN 0.498 nan 8.150 nan 0.000 0.404 173 P HA 0.201 nan 4.420 nan 0.000 0.280 173 P C -0.480 176.705 177.300 -0.191 0.000 1.431 173 P CA -0.006 62.998 63.100 -0.159 0.000 1.058 173 P CB 0.188 31.820 31.700 -0.114 0.000 1.521 174 E N -0.242 119.837 120.200 -0.202 0.000 2.222 174 E HA -0.161 4.175 4.350 -0.023 0.000 0.189 174 E C -0.238 176.148 176.600 -0.357 0.000 1.415 174 E CA 0.223 56.450 56.400 -0.290 0.000 0.689 174 E CB -1.644 27.912 29.700 -0.239 0.000 1.107 174 E HN 0.202 nan 8.360 nan 0.000 0.350 175 S N 0.082 115.609 115.700 -0.287 0.000 2.572 175 S HA 0.226 4.683 4.470 -0.023 0.000 0.279 175 S C 0.868 175.318 174.600 -0.249 0.000 1.341 175 S CA 0.077 58.158 58.200 -0.199 0.000 1.043 175 S CB 0.391 63.491 63.200 -0.167 0.000 0.887 175 S HN 0.431 nan 8.310 nan 0.000 0.516 176 F N 2.733 122.597 119.950 -0.144 0.000 2.512 176 F HA 0.289 4.802 4.527 -0.023 0.000 0.296 176 F C 1.664 177.486 175.800 0.036 0.000 1.110 176 F CA 0.746 58.743 58.000 -0.006 0.000 1.446 176 F CB -0.032 39.018 39.000 0.084 0.000 1.092 176 F HN 0.637 nan 8.300 nan 0.000 0.554 177 Q N -1.255 118.018 119.800 -0.877 0.000 2.093 177 Q HA 0.087 4.413 4.340 -0.023 0.000 0.217 177 Q C -0.445 175.369 176.000 -0.310 0.000 0.785 177 Q CA -0.443 54.920 55.803 -0.733 0.000 1.038 177 Q CB 0.072 28.063 28.738 -1.245 0.000 1.190 177 Q HN 0.308 nan 8.270 nan 0.000 0.468 178 Y N 0.040 120.108 120.300 -0.388 0.000 3.589 178 Y HA -0.276 4.260 4.550 -0.022 0.000 0.218 178 Y C -1.224 174.483 175.900 -0.321 0.000 1.234 178 Y CA 0.381 58.291 58.100 -0.316 0.000 1.576 178 Y CB -1.732 36.549 38.460 -0.298 0.000 1.487 178 Y HN 0.227 nan 8.280 nan 0.000 0.616 179 L N 1.725 122.875 121.223 -0.122 0.000 2.462 179 L HA 0.010 4.336 4.340 -0.023 0.000 0.272 179 L C 1.622 178.449 176.870 -0.071 0.000 1.166 179 L CA -0.176 54.587 54.840 -0.130 0.000 0.880 179 L CB 0.494 42.469 42.059 -0.139 0.000 1.142 179 L HN 0.004 nan 8.230 nan 0.000 0.473 180 K N 2.473 122.811 120.400 -0.104 0.000 2.288 180 K HA -0.089 4.218 4.320 -0.023 0.000 0.201 180 K C 1.468 178.098 176.600 0.050 0.000 1.048 180 K CA 0.871 57.121 56.287 -0.063 0.000 0.956 180 K CB -0.315 32.120 32.500 -0.108 0.000 0.746 180 K HN 0.695 nan 8.250 nan 0.000 0.461 181 N N 0.838 119.548 118.700 0.018 0.000 2.443 181 N HA -0.143 4.584 4.740 -0.023 0.000 0.184 181 N C 1.418 176.952 175.510 0.040 0.000 1.037 181 N CA 0.827 53.896 53.050 0.032 0.000 0.896 181 N CB -0.391 38.103 38.487 0.013 0.000 0.959 181 N HN 0.021 nan 8.380 nan 0.000 0.442 182 L N -0.528 120.715 121.223 0.034 0.000 2.307 182 L HA 0.215 4.542 4.340 -0.023 0.000 0.211 182 L C 1.552 178.455 176.870 0.055 0.000 1.099 182 L CA 0.896 55.754 54.840 0.030 0.000 0.816 182 L CB -0.136 41.922 42.059 -0.001 0.000 0.952 182 L HN 0.111 nan 8.230 nan 0.000 0.455 183 S N -1.319 114.446 115.700 0.107 0.000 2.535 183 S HA 0.010 4.467 4.470 -0.023 0.000 0.214 183 S C 1.039 175.743 174.600 0.174 0.000 0.980 183 S CA 0.086 58.388 58.200 0.170 0.000 0.907 183 S CB 0.082 63.481 63.200 0.332 0.000 0.790 183 S HN 0.335 nan 8.310 nan 0.000 0.510 184 D N 1.919 122.407 120.400 0.147 0.000 2.249 184 D HA 0.045 4.672 4.640 -0.023 0.000 0.205 184 D C -1.159 175.179 176.300 0.063 0.000 0.962 184 D CA 0.390 54.455 54.000 0.108 0.000 0.860 184 D CB -0.826 40.036 40.800 0.103 0.000 0.955 184 D HN 0.311 nan 8.370 nan 0.000 0.505 185 P HA 0.077 nan 4.420 nan 0.000 0.236 185 P C 0.995 178.318 177.300 0.038 0.000 1.177 185 P CA 0.684 63.812 63.100 0.047 0.000 0.773 185 P CB 0.323 32.055 31.700 0.055 0.000 0.878 186 I N -1.562 119.032 120.570 0.040 0.000 2.681 186 I HA -0.045 4.112 4.170 -0.023 0.000 0.247 186 I C 2.073 178.197 176.117 0.011 0.000 1.091 186 I CA 0.545 61.861 61.300 0.027 0.000 1.442 186 I CB -0.544 37.474 38.000 0.031 0.000 1.219 186 I HN -0.230 nan 8.210 nan 0.000 0.451 187 L N 1.048 122.278 121.223 0.011 0.000 2.265 187 L HA -0.169 4.157 4.340 -0.023 0.000 0.215 187 L C 2.076 178.925 176.870 -0.035 0.000 1.117 187 L CA 0.931 55.757 54.840 -0.023 0.000 0.782 187 L CB -0.753 41.273 42.059 -0.056 0.000 0.914 187 L HN 0.350 nan 8.230 nan 0.000 0.441 188 N N -0.025 118.664 118.700 -0.017 0.000 2.124 188 N HA -0.104 4.623 4.740 -0.023 0.000 0.188 188 N C 0.605 176.104 175.510 -0.017 0.000 1.045 188 N CA 0.775 53.815 53.050 -0.018 0.000 0.846 188 N CB -0.362 38.123 38.487 -0.004 0.000 1.020 188 N HN 0.165 nan 8.380 nan 0.000 0.432 189 D N 2.178 122.573 120.400 -0.008 0.000 2.349 189 D HA 0.081 4.707 4.640 -0.023 0.000 0.266 189 D C -2.040 174.250 176.300 -0.016 0.000 1.293 189 D CA -1.540 52.455 54.000 -0.009 0.000 0.926 189 D CB 0.989 41.788 40.800 -0.000 0.000 1.090 189 D HN 0.112 nan 8.370 nan 0.000 0.502 190 P HA 0.005 nan 4.420 nan 0.000 0.258 190 P C 0.050 177.333 177.300 -0.028 0.000 1.319 190 P CA 0.584 63.667 63.100 -0.029 0.000 0.785 190 P CB 0.192 31.874 31.700 -0.031 0.000 1.252 191 Q N -1.524 118.261 119.800 -0.025 0.000 2.280 191 Q HA 0.283 4.609 4.340 -0.023 0.000 0.244 191 Q C 1.709 177.691 176.000 -0.031 0.000 0.847 191 Q CA 0.237 56.023 55.803 -0.028 0.000 0.945 191 Q CB 0.266 28.989 28.738 -0.025 0.000 1.115 191 Q HN 0.168 nan 8.270 nan 0.000 0.513 192 A N 0.424 123.230 122.820 -0.023 0.000 2.147 192 A HA 0.038 4.345 4.320 -0.023 0.000 0.211 192 A C 1.761 179.333 177.584 -0.020 0.000 1.160 192 A CA 0.255 52.281 52.037 -0.020 0.000 0.781 192 A CB 0.061 19.059 19.000 -0.003 0.000 0.842 192 A HN 0.264 nan 8.150 nan 0.000 0.475 193 L N -0.624 120.585 121.223 -0.024 0.000 2.209 193 L HA 0.235 4.562 4.340 -0.023 0.000 0.207 193 L C 2.440 179.288 176.870 -0.036 0.000 1.094 193 L CA 1.692 56.515 54.840 -0.027 0.000 0.790 193 L CB -0.576 41.463 42.059 -0.033 0.000 0.932 193 L HN 0.274 nan 8.230 nan 0.000 0.447 194 A N -0.209 122.588 122.820 -0.039 0.000 1.940 194 A HA -0.197 4.109 4.320 -0.023 0.000 0.219 194 A C 1.826 179.381 177.584 -0.049 0.000 1.176 194 A CA 1.850 53.861 52.037 -0.044 0.000 0.631 194 A CB -0.694 18.281 19.000 -0.042 0.000 0.814 194 A HN 0.562 nan 8.150 nan 0.000 0.446 195 N N -1.005 117.665 118.700 -0.049 0.000 2.449 195 N HA 0.120 4.846 4.740 -0.023 0.000 0.191 195 N C 0.102 175.580 175.510 -0.053 0.000 1.161 195 N CA 0.250 53.266 53.050 -0.056 0.000 0.863 195 N CB 0.026 38.474 38.487 -0.065 0.000 0.980 195 N HN 0.657 nan 8.380 nan 0.000 0.458 196 M N 0.078 119.648 119.600 -0.050 0.000 2.294 196 M HA 0.209 4.676 4.480 -0.023 0.000 0.335 196 M C -0.687 175.572 176.300 -0.068 0.000 1.079 196 M CA -0.295 54.971 55.300 -0.056 0.000 0.982 196 M CB 1.285 33.862 32.600 -0.037 0.000 1.651 196 M HN -0.150 nan 8.290 nan 0.000 0.437 197 D N 4.703 125.041 120.400 -0.103 0.000 2.454 197 D HA 0.339 4.966 4.640 -0.023 0.000 0.214 197 D C -0.243 175.964 176.300 -0.155 0.000 1.088 197 D CA 0.692 54.621 54.000 -0.118 0.000 0.855 197 D CB 1.212 41.922 40.800 -0.151 0.000 1.025 197 D HN 0.519 nan 8.370 nan 0.000 0.502 198 I N 1.654 122.101 120.570 -0.205 0.000 2.571 198 I HA 0.162 4.319 4.170 -0.023 0.000 0.286 198 I C -0.859 175.128 176.117 -0.217 0.000 1.134 198 I CA -0.529 60.581 61.300 -0.315 0.000 1.052 198 I CB 3.106 40.693 38.000 -0.689 0.000 1.237 198 I HN -0.248 nan 8.210 nan 0.000 0.435 199 L N 5.989 127.126 121.223 -0.143 0.000 2.325 199 L HA 0.523 4.850 4.340 -0.023 0.000 0.284 199 L C 0.509 177.278 176.870 -0.168 0.000 1.089 199 L CA 0.045 54.800 54.840 -0.141 0.000 0.836 199 L CB 0.465 42.423 42.059 -0.168 0.000 1.184 199 L HN 0.760 nan 8.230 nan 0.000 0.444 200 G N 2.313 111.021 108.800 -0.154 0.000 2.400 200 G HA2 0.574 4.520 3.960 -0.023 0.000 0.333 200 G HA3 0.574 4.520 3.960 -0.023 0.000 0.333 200 G C -0.921 173.867 174.900 -0.187 0.000 1.143 200 G CA -0.215 44.816 45.100 -0.114 0.000 0.914 200 G HN 0.503 nan 8.290 nan 0.000 0.480 201 T N -0.443 114.011 114.554 -0.166 0.000 2.827 201 T HA 0.483 4.820 4.350 -0.023 0.000 0.328 201 T C -1.060 173.566 174.700 -0.123 0.000 1.598 201 T CA -0.669 61.254 62.100 -0.296 0.000 1.043 201 T CB 0.791 69.302 68.868 -0.596 0.000 1.447 201 T HN 0.683 nan 8.240 nan 0.000 0.491 202 H N 0.995 119.916 119.070 -0.248 0.000 2.713 202 H HA 0.692 5.235 4.556 -0.023 0.000 0.340 202 H C -0.143 174.957 175.328 -0.380 0.000 1.271 202 H CA -1.212 54.651 56.048 -0.309 0.000 1.306 202 H CB 1.394 31.094 29.762 -0.104 0.000 1.839 202 H HN 0.265 nan 8.280 nan 0.000 0.627 203 L N 1.504 122.509 121.223 -0.362 0.000 3.186 203 L HA 0.209 4.535 4.340 -0.023 0.000 0.317 203 L C -1.226 175.491 176.870 -0.254 0.000 1.296 203 L CA -0.276 54.384 54.840 -0.299 0.000 0.870 203 L CB 0.094 41.975 42.059 -0.296 0.000 1.302 203 L HN 0.490 nan 8.230 nan 0.000 0.590 204 Y N 0.499 120.756 120.300 -0.073 0.000 2.504 204 Y HA 0.476 5.012 4.550 -0.023 0.000 0.351 204 Y C 1.461 177.338 175.900 -0.039 0.000 0.988 204 Y CA 0.442 58.500 58.100 -0.070 0.000 1.239 204 Y CB 0.963 39.408 38.460 -0.026 0.000 1.128 204 Y HN 0.388 nan 8.280 nan 0.000 0.525 205 G N 1.716 110.589 108.800 0.121 0.000 2.241 205 G HA2 -0.294 3.652 3.960 -0.023 0.000 0.244 205 G HA3 -0.294 3.652 3.960 -0.023 0.000 0.244 205 G C 0.254 175.194 174.900 0.066 0.000 0.998 205 G CA 0.003 45.152 45.100 0.082 0.000 0.621 205 G HN 0.555 nan 8.290 nan 0.000 0.519 206 T N 3.282 117.880 114.554 0.074 0.000 2.853 206 T HA 0.461 4.798 4.350 -0.023 0.000 0.298 206 T C 0.270 175.147 174.700 0.295 0.000 0.978 206 T CA 0.156 62.336 62.100 0.134 0.000 1.152 206 T CB 1.414 70.346 68.868 0.107 0.000 0.914 206 T HN 0.295 nan 8.240 nan 0.000 0.539 207 Q N 2.250 122.165 119.800 0.192 0.000 2.259 207 Q HA 0.230 4.557 4.340 -0.023 0.000 0.246 207 Q C 1.629 177.674 176.000 0.076 0.000 0.920 207 Q CA -0.433 55.439 55.803 0.115 0.000 0.895 207 Q CB 1.241 30.004 28.738 0.042 0.000 1.220 207 Q HN 0.485 nan 8.270 nan 0.000 0.439 208 V N 1.402 121.156 119.914 -0.266 0.000 2.439 208 V HA -0.280 3.827 4.120 -0.023 0.000 0.253 208 V C 1.784 177.781 176.094 -0.162 0.000 1.074 208 V CA 2.117 64.064 62.300 -0.588 0.000 1.076 208 V CB -0.520 31.012 31.823 -0.486 0.000 0.664 208 V HN 0.656 nan 8.190 nan 0.000 0.461 209 S N -1.024 114.640 115.700 -0.060 0.000 2.603 209 S HA -0.073 4.383 4.470 -0.023 0.000 0.229 209 S C 1.659 176.257 174.600 -0.003 0.000 0.972 209 S CA 0.686 58.874 58.200 -0.021 0.000 0.935 209 S CB -0.165 63.022 63.200 -0.021 0.000 0.769 209 S HN 0.638 nan 8.310 nan 0.000 0.536 210 Q N -1.249 118.581 119.800 0.051 0.000 2.189 210 Q HA 0.269 4.595 4.340 -0.023 0.000 0.223 210 Q C 0.702 176.655 176.000 -0.078 0.000 0.828 210 Q CA -0.060 55.715 55.803 -0.048 0.000 0.967 210 Q CB -0.046 28.651 28.738 -0.069 0.000 1.139 210 Q HN 0.448 nan 8.270 nan 0.000 0.497 211 F N 2.425 122.281 119.950 -0.157 0.000 2.134 211 F HA -0.032 4.481 4.527 -0.022 0.000 0.299 211 F C -0.902 174.824 175.800 -0.125 0.000 1.097 211 F CA 0.275 58.243 58.000 -0.054 0.000 1.264 211 F CB -1.525 37.496 39.000 0.035 0.000 1.001 211 F HN 0.055 nan 8.300 nan 0.000 0.479 212 P HA 0.010 nan 4.420 nan 0.000 0.286 212 P C -1.355 175.894 177.300 -0.085 0.000 1.293 212 P CA 0.219 63.314 63.100 -0.007 0.000 0.770 212 P CB 0.882 32.602 31.700 0.033 0.000 1.206 213 Y N -0.361 119.883 120.300 -0.093 0.000 2.358 213 Y HA 0.294 4.831 4.550 -0.023 0.000 0.324 213 Y C -2.191 173.717 175.900 0.014 0.000 1.123 213 Y CA -2.709 55.350 58.100 -0.068 0.000 1.067 213 Y CB 1.322 39.785 38.460 0.006 0.000 1.230 213 Y HN 0.179 nan 8.280 nan 0.000 0.429 214 P HA 0.009 nan 4.420 nan 0.000 0.230 214 P C 1.385 178.661 177.300 -0.041 0.000 1.168 214 P CA 0.539 63.688 63.100 0.082 0.000 0.793 214 P CB 0.802 32.545 31.700 0.072 0.000 0.851 215 L N -1.864 119.246 121.223 -0.189 0.000 2.162 215 L HA 0.127 4.454 4.340 -0.023 0.000 0.205 215 L C 2.073 178.680 176.870 -0.438 0.000 1.086 215 L CA 1.216 55.843 54.840 -0.356 0.000 0.778 215 L CB -1.010 40.822 42.059 -0.378 0.000 0.928 215 L HN -0.170 nan 8.230 nan 0.000 0.446 216 F N 0.254 119.723 119.950 -0.802 0.000 2.186 216 F HA -0.154 4.359 4.527 -0.023 0.000 0.299 216 F C 2.100 177.772 175.800 -0.213 0.000 1.090 216 F CA 1.403 59.140 58.000 -0.438 0.000 1.307 216 F CB -0.094 38.728 39.000 -0.297 0.000 1.019 216 F HN -0.064 nan 8.300 nan 0.000 0.489 217 K N 0.175 120.487 120.400 -0.147 0.000 2.486 217 K HA -0.080 4.226 4.320 -0.023 0.000 0.194 217 K C 1.853 178.344 176.600 -0.182 0.000 1.033 217 K CA 0.587 56.779 56.287 -0.158 0.000 1.004 217 K CB -0.181 32.305 32.500 -0.024 0.000 0.798 217 K HN 0.481 nan 8.250 nan 0.000 0.495 218 Q N 0.049 119.734 119.800 -0.191 0.000 2.387 218 Q HA 0.068 4.395 4.340 -0.023 0.000 0.208 218 Q C 0.933 176.823 176.000 -0.182 0.000 0.935 218 Q CA 0.689 56.399 55.803 -0.155 0.000 0.891 218 Q CB 0.573 29.243 28.738 -0.114 0.000 1.007 218 Q HN 0.067 nan 8.270 nan 0.000 0.548 219 K N -1.184 119.084 120.400 -0.220 0.000 2.373 219 K HA 0.197 4.504 4.320 -0.023 0.000 0.200 219 K C 0.906 177.349 176.600 -0.262 0.000 1.054 219 K CA 0.278 56.447 56.287 -0.197 0.000 1.065 219 K CB 1.186 33.601 32.500 -0.142 0.000 0.886 219 K HN 0.070 nan 8.250 nan 0.000 0.546 220 G N 0.879 109.406 108.800 -0.455 0.000 3.609 220 G HA2 0.271 4.217 3.960 -0.023 0.000 0.280 220 G HA3 0.271 4.217 3.960 -0.023 0.000 0.280 220 G C -0.031 174.359 174.900 -0.850 0.000 1.155 220 G CA -0.290 44.386 45.100 -0.708 0.000 0.876 220 G HN 0.184 nan 8.290 nan 0.000 0.535 221 A N -0.217 122.313 122.820 -0.483 0.000 2.404 221 A HA 0.590 4.896 4.320 -0.023 0.000 0.273 221 A C 1.488 178.950 177.584 -0.203 0.000 1.144 221 A CA 0.562 52.399 52.037 -0.333 0.000 0.806 221 A CB 0.125 18.991 19.000 -0.224 0.000 1.080 221 A HN 1.508 nan 8.150 nan 0.000 0.509 222 G N 1.894 110.609 108.800 -0.142 0.000 2.176 222 G HA2 -0.166 3.781 3.960 -0.023 0.000 0.232 222 G HA3 -0.166 3.781 3.960 -0.023 0.000 0.232 222 G C 0.193 175.074 174.900 -0.031 0.000 0.986 222 G CA 0.326 45.386 45.100 -0.067 0.000 0.643 222 G HN 0.729 nan 8.290 nan 0.000 0.522 223 K N 0.615 120.999 120.400 -0.027 0.000 2.211 223 K HA 0.637 4.943 4.320 -0.023 0.000 0.237 223 K C -0.668 176.058 176.600 0.211 0.000 1.002 223 K CA -0.831 55.498 56.287 0.070 0.000 0.885 223 K CB 1.055 33.616 32.500 0.102 0.000 1.136 223 K HN 0.088 nan 8.250 nan 0.000 0.448 224 D N 0.390 120.885 120.400 0.158 0.000 2.348 224 D HA 0.378 5.005 4.640 -0.023 0.000 0.249 224 D C -0.855 175.533 176.300 0.147 0.000 1.110 224 D CA -0.352 53.755 54.000 0.178 0.000 0.967 224 D CB 0.631 41.417 40.800 -0.024 0.000 1.139 224 D HN 0.097 nan 8.370 nan 0.000 0.466 225 L N 2.123 123.447 121.223 0.168 0.000 2.457 225 L HA 0.471 4.797 4.340 -0.023 0.000 0.266 225 L C -2.186 174.869 176.870 0.307 0.000 0.979 225 L CA -0.531 54.238 54.840 -0.118 0.000 0.857 225 L CB 0.674 42.327 42.059 -0.677 0.000 1.213 225 L HN 0.302 nan 8.230 nan 0.000 0.418 226 W N 5.409 126.656 121.300 -0.087 0.000 2.706 226 W HA 0.652 5.297 4.660 -0.024 0.000 0.346 226 W C -0.224 176.313 176.519 0.031 0.000 1.071 226 W CA -1.028 56.305 57.345 -0.019 0.000 1.206 226 W CB 1.799 31.152 29.460 -0.179 0.000 1.413 226 W HN 0.256 nan 8.180 nan 0.000 0.542 227 M N 3.157 122.748 119.600 -0.014 0.000 2.036 227 M HA 0.147 4.614 4.480 -0.023 0.000 0.337 227 M C 0.753 176.903 176.300 -0.251 0.000 1.012 227 M CA -0.103 54.959 55.300 -0.396 0.000 0.962 227 M CB 0.623 32.652 32.600 -0.952 0.000 1.423 227 M HN 0.663 nan 8.290 nan 0.000 0.405 228 T N 0.278 114.804 114.554 -0.046 0.000 3.037 228 T HA 0.266 4.602 4.350 -0.023 0.000 0.251 228 T C 0.446 175.151 174.700 0.007 0.000 1.079 228 T CA 0.055 62.238 62.100 0.138 0.000 1.067 228 T CB 0.711 69.769 68.868 0.317 0.000 0.948 228 T HN 0.671 nan 8.240 nan 0.000 0.496 229 E N -0.281 119.730 120.200 -0.314 0.000 2.388 229 E HA 0.560 4.897 4.350 -0.023 0.000 0.289 229 E C -2.261 173.968 176.600 -0.619 0.000 0.944 229 E CA -0.639 55.482 56.400 -0.466 0.000 0.792 229 E CB 2.673 31.901 29.700 -0.786 0.000 1.239 229 E HN 0.043 nan 8.360 nan 0.000 0.412 230 V N 3.927 123.502 119.914 -0.565 0.000 3.177 230 V HA 0.492 4.599 4.120 -0.023 0.000 0.287 230 V C -2.100 173.483 176.094 -0.851 0.000 1.465 230 V CA -0.652 61.116 62.300 -0.886 0.000 1.020 230 V CB 2.051 33.330 31.823 -0.906 0.000 1.152 230 V HN 0.660 nan 8.190 nan 0.000 0.448 231 Y N 3.352 123.231 120.300 -0.702 0.000 2.512 231 Y HA 0.915 5.451 4.550 -0.023 0.000 0.348 231 Y C -1.541 174.164 175.900 -0.325 0.000 0.990 231 Y CA -1.729 55.872 58.100 -0.831 0.000 1.033 231 Y CB 1.675 40.034 38.460 -0.169 0.000 1.259 231 Y HN 0.669 nan 8.280 nan 0.000 0.461 232 Y N 4.025 124.248 120.300 -0.127 0.000 2.480 232 Y HA 0.382 4.918 4.550 -0.023 0.000 0.329 232 Y C -2.413 173.674 175.900 0.313 0.000 1.127 232 Y CA -2.171 55.928 58.100 -0.000 0.000 1.037 232 Y CB 2.962 41.267 38.460 -0.259 0.000 1.320 232 Y HN 0.490 nan 8.280 nan 0.000 0.446 233 P HA 0.060 nan 4.420 nan 0.000 0.235 233 P C -0.999 176.171 177.300 -0.218 0.000 1.177 233 P CA 1.069 63.785 63.100 -0.640 0.000 0.785 233 P CB 0.692 32.129 31.700 -0.440 0.000 0.885 234 N N -1.360 117.402 118.700 0.102 0.000 3.106 234 N HA 0.217 4.944 4.740 -0.023 0.000 0.253 234 N C -0.845 174.703 175.510 0.063 0.000 1.506 234 N CA -0.762 52.400 53.050 0.188 0.000 0.876 234 N CB -0.017 38.498 38.487 0.046 0.000 1.452 234 N HN -0.252 nan 8.380 nan 0.000 0.542 235 S N -1.827 113.664 115.700 -0.349 0.000 2.383 235 S HA 0.303 4.759 4.470 -0.023 0.000 0.227 235 S C -1.091 173.280 174.600 -0.382 0.000 1.261 235 S CA -0.805 56.839 58.200 -0.928 0.000 1.262 235 S CB -0.859 61.139 63.200 -2.005 0.000 0.992 235 S HN 0.449 nan 8.310 nan 0.000 0.491 236 D N 3.120 123.466 120.400 -0.090 0.000 2.390 236 D HA 0.142 4.769 4.640 -0.023 0.000 0.249 236 D C 0.132 176.488 176.300 0.094 0.000 1.144 236 D CA 0.417 54.422 54.000 0.009 0.000 0.880 236 D CB 0.862 41.688 40.800 0.043 0.000 1.182 236 D HN 0.251 nan 8.370 nan 0.000 0.451 237 T N 2.904 117.513 114.554 0.092 0.000 2.800 237 T HA -0.103 4.233 4.350 -0.023 0.000 0.283 237 T C 1.008 175.785 174.700 0.129 0.000 0.999 237 T CA 0.268 62.447 62.100 0.131 0.000 1.176 237 T CB -0.213 68.708 68.868 0.088 0.000 0.973 237 T HN 0.509 nan 8.240 nan 0.000 0.519 238 N N 1.525 120.318 118.700 0.156 0.000 2.754 238 N HA -0.218 4.508 4.740 -0.023 0.000 0.248 238 N C 1.063 176.656 175.510 0.138 0.000 1.093 238 N CA 0.932 54.059 53.050 0.129 0.000 0.699 238 N CB -1.117 37.425 38.487 0.091 0.000 1.016 238 N HN 0.712 nan 8.380 nan 0.000 0.552 239 S N -2.516 113.290 115.700 0.176 0.000 2.558 239 S HA 0.334 4.791 4.470 -0.023 0.000 0.217 239 S C 1.968 176.685 174.600 0.195 0.000 0.975 239 S CA 0.305 58.608 58.200 0.172 0.000 0.912 239 S CB 0.278 63.580 63.200 0.169 0.000 0.776 239 S HN 0.534 nan 8.310 nan 0.000 0.526 240 A N 1.957 124.897 122.820 0.200 0.000 1.933 240 A HA -0.013 4.293 4.320 -0.023 0.000 0.218 240 A C 1.314 179.008 177.584 0.184 0.000 1.175 240 A CA 1.390 53.542 52.037 0.191 0.000 0.628 240 A CB -0.510 18.575 19.000 0.141 0.000 0.814 240 A HN 0.415 nan 8.150 nan 0.000 0.444 241 D N 0.012 120.513 120.400 0.168 0.000 3.168 241 D HA 0.261 4.887 4.640 -0.023 0.000 0.255 241 D C 0.277 176.700 176.300 0.205 0.000 1.314 241 D CA 0.070 54.181 54.000 0.185 0.000 0.900 241 D CB -0.116 40.767 40.800 0.138 0.000 1.072 241 D HN 0.286 nan 8.370 nan 0.000 0.487 242 R N -0.071 120.573 120.500 0.240 0.000 2.856 242 R HA 0.614 4.940 4.340 -0.023 0.000 0.258 242 R C -0.969 175.560 176.300 0.381 0.000 1.066 242 R CA -0.790 55.460 56.100 0.250 0.000 1.045 242 R CB 2.342 32.748 30.300 0.177 0.000 1.178 242 R HN 0.172 nan 8.270 nan 0.000 0.499 243 W N 2.727 124.075 121.300 0.081 0.000 4.020 243 W HA 0.179 4.826 4.660 -0.023 0.000 0.293 243 W C -2.253 174.305 176.519 0.065 0.000 1.236 243 W CA -1.098 56.293 57.345 0.077 0.000 1.265 243 W CB 1.485 30.986 29.460 0.068 0.000 1.248 243 W HN 0.535 nan 8.180 nan 0.000 0.501 244 P HA 0.005 nan 4.420 nan 0.000 0.253 244 P C 0.862 177.947 177.300 -0.358 0.000 1.260 244 P CA 0.652 63.459 63.100 -0.490 0.000 0.800 244 P CB 0.145 31.685 31.700 -0.266 0.000 1.162 245 E N 1.109 121.236 120.200 -0.121 0.000 2.209 245 E HA -0.157 4.179 4.350 -0.023 0.000 0.196 245 E C 1.500 178.080 176.600 -0.033 0.000 0.993 245 E CA 1.164 57.539 56.400 -0.043 0.000 0.819 245 E CB -0.056 29.667 29.700 0.040 0.000 0.745 245 E HN 0.274 nan 8.360 nan 0.000 0.477 246 A N 0.077 122.856 122.820 -0.068 0.000 2.169 246 A HA -0.001 4.306 4.320 -0.023 0.000 0.212 246 A C 1.843 179.396 177.584 -0.052 0.000 1.153 246 A CA 0.205 52.262 52.037 0.034 0.000 0.756 246 A CB -0.081 19.044 19.000 0.208 0.000 0.813 246 A HN 0.172 nan 8.150 nan 0.000 0.471 247 L N -0.318 120.736 121.223 -0.282 0.000 2.478 247 L HA -0.027 4.300 4.340 -0.023 0.000 0.223 247 L C 1.446 178.323 176.870 0.010 0.000 1.140 247 L CA 0.880 55.603 54.840 -0.194 0.000 0.842 247 L CB -0.313 41.536 42.059 -0.350 0.000 0.953 247 L HN 0.191 nan 8.230 nan 0.000 0.452 248 D N -0.320 120.118 120.400 0.063 0.000 2.144 248 D HA -0.144 4.482 4.640 -0.023 0.000 0.199 248 D C 2.369 178.898 176.300 0.382 0.000 0.984 248 D CA 1.135 55.264 54.000 0.215 0.000 0.834 248 D CB -0.009 40.899 40.800 0.180 0.000 0.955 248 D HN 0.128 nan 8.370 nan 0.000 0.465 249 V N 1.446 121.584 119.914 0.373 0.000 2.233 249 V HA -0.266 3.840 4.120 -0.023 0.000 0.247 249 V C 2.570 178.862 176.094 0.329 0.000 1.050 249 V CA 2.261 64.838 62.300 0.462 0.000 1.010 249 V CB -0.805 31.270 31.823 0.420 0.000 0.637 249 V HN 0.274 nan 8.190 nan 0.000 0.444 250 S N -0.815 115.050 115.700 0.274 0.000 2.481 250 S HA -0.218 4.238 4.470 -0.023 0.000 0.231 250 S C 1.892 176.632 174.600 0.233 0.000 0.996 250 S CA 1.276 59.674 58.200 0.331 0.000 0.942 250 S CB -0.367 63.079 63.200 0.410 0.000 0.768 250 S HN 0.671 nan 8.310 nan 0.000 0.520 251 Q N 0.697 120.577 119.800 0.133 0.000 2.119 251 Q HA -0.196 4.130 4.340 -0.023 0.000 0.201 251 Q C 2.101 178.084 176.000 -0.028 0.000 0.972 251 Q CA 1.221 57.011 55.803 -0.022 0.000 0.847 251 Q CB -0.294 28.390 28.738 -0.090 0.000 0.903 251 Q HN 0.819 nan 8.270 nan 0.000 0.433 252 H N -0.151 118.848 119.070 -0.119 0.000 2.428 252 H HA -0.015 4.527 4.556 -0.023 0.000 0.296 252 H C 1.977 177.159 175.328 -0.244 0.000 1.062 252 H CA 1.082 56.979 56.048 -0.252 0.000 1.350 252 H CB 0.279 29.761 29.762 -0.466 0.000 1.403 252 H HN 0.285 nan 8.280 nan 0.000 0.533 253 I N -0.226 120.105 120.570 -0.399 0.000 2.233 253 I HA -0.245 3.912 4.170 -0.023 0.000 0.243 253 I C 2.600 178.421 176.117 -0.493 0.000 1.093 253 I CA 1.237 62.000 61.300 -0.895 0.000 1.380 253 I CB -0.503 36.673 38.000 -1.372 0.000 1.067 253 I HN 0.291 nan 8.210 nan 0.000 0.413 254 H N 1.793 120.707 119.070 -0.261 0.000 2.319 254 H HA -0.207 4.335 4.556 -0.023 0.000 0.297 254 H C 2.033 177.332 175.328 -0.048 0.000 1.097 254 H CA 2.318 58.366 56.048 -0.000 0.000 1.285 254 H CB -0.020 29.810 29.762 0.114 0.000 1.368 254 H HN 0.194 nan 8.280 nan 0.000 0.495 255 N N 0.197 118.839 118.700 -0.096 0.000 2.120 255 N HA -0.109 4.618 4.740 -0.023 0.000 0.188 255 N C 1.962 177.523 175.510 0.084 0.000 1.024 255 N CA 1.391 54.336 53.050 -0.175 0.000 0.852 255 N CB -0.660 37.581 38.487 -0.411 0.000 1.003 255 N HN 0.577 nan 8.380 nan 0.000 0.424 256 A N 0.755 123.629 122.820 0.090 0.000 1.873 256 A HA -0.054 4.253 4.320 -0.023 0.000 0.215 256 A C 2.110 179.877 177.584 0.305 0.000 1.186 256 A CA 1.197 53.389 52.037 0.259 0.000 0.616 256 A CB -0.298 18.657 19.000 -0.076 0.000 0.823 256 A HN 0.073 nan 8.150 nan 0.000 0.442 257 M N -0.437 119.217 119.600 0.089 0.000 2.132 257 M HA -0.067 4.400 4.480 -0.023 0.000 0.263 257 M C 2.126 178.475 176.300 0.082 0.000 1.065 257 M CA 1.369 56.754 55.300 0.142 0.000 1.122 257 M CB -1.284 31.449 32.600 0.221 0.000 1.365 257 M HN 0.240 nan 8.290 nan 0.000 0.411 258 V N -0.247 119.627 119.914 -0.067 0.000 2.436 258 V HA -0.092 4.015 4.120 -0.023 0.000 0.240 258 V C 2.342 178.414 176.094 -0.037 0.000 1.040 258 V CA 1.128 63.353 62.300 -0.125 0.000 1.052 258 V CB -0.432 31.164 31.823 -0.379 0.000 0.707 258 V HN 0.328 nan 8.190 nan 0.000 0.469 259 E N 0.958 121.151 120.200 -0.012 0.000 2.112 259 E HA -0.020 4.316 4.350 -0.023 0.000 0.190 259 E C 2.013 178.703 176.600 0.150 0.000 0.979 259 E CA 1.349 57.783 56.400 0.058 0.000 0.814 259 E CB -0.274 29.437 29.700 0.018 0.000 0.762 259 E HN 0.567 nan 8.360 nan 0.000 0.460 260 G N 1.025 109.983 108.800 0.262 0.000 3.337 260 G HA2 0.021 3.968 3.960 -0.023 0.000 0.246 260 G HA3 0.021 3.968 3.960 -0.023 0.000 0.246 260 G C -0.428 174.383 174.900 -0.149 0.000 1.131 260 G CA -0.333 44.864 45.100 0.162 0.000 0.773 260 G HN -0.007 nan 8.290 nan 0.000 0.544 261 D N -0.370 120.035 120.400 0.008 0.000 2.733 261 D HA -0.183 4.444 4.640 -0.023 0.000 0.228 261 D C -0.096 176.155 176.300 -0.082 0.000 1.182 261 D CA 0.676 54.675 54.000 -0.002 0.000 0.620 261 D CB -1.192 39.623 40.800 0.024 0.000 1.027 261 D HN 0.343 nan 8.370 nan 0.000 0.415 262 F N -0.038 119.919 119.950 0.011 0.000 2.429 262 F HA 0.176 4.690 4.527 -0.023 0.000 0.348 262 F C 1.990 177.745 175.800 -0.075 0.000 1.109 262 F CA -0.009 57.960 58.000 -0.051 0.000 1.232 262 F CB 0.809 39.761 39.000 -0.080 0.000 1.157 262 F HN -0.055 nan 8.300 nan 0.000 0.564 263 Q N 1.811 121.652 119.800 0.069 0.000 2.396 263 Q HA 0.397 4.724 4.340 -0.023 0.000 0.209 263 Q C -0.158 175.577 176.000 -0.441 0.000 0.906 263 Q CA 0.145 55.900 55.803 -0.080 0.000 0.927 263 Q CB 0.659 29.438 28.738 0.068 0.000 1.069 263 Q HN 0.605 nan 8.270 nan 0.000 0.523 264 A N 0.420 122.886 122.820 -0.592 0.000 2.520 264 A HA 0.579 4.886 4.320 -0.023 0.000 0.298 264 A C -2.201 175.047 177.584 -0.560 0.000 1.051 264 A CA -0.484 50.995 52.037 -0.930 0.000 0.690 264 A CB 1.080 19.026 19.000 -1.757 0.000 1.281 264 A HN 0.210 nan 8.150 nan 0.000 0.402 265 Y N 2.131 122.012 120.300 -0.698 0.000 2.402 265 Y HA 0.533 5.069 4.550 -0.023 0.000 0.325 265 Y C -1.228 174.571 175.900 -0.168 0.000 1.009 265 Y CA -0.482 57.404 58.100 -0.357 0.000 1.278 265 Y CB 1.586 39.961 38.460 -0.141 0.000 1.105 265 Y HN 0.501 nan 8.280 nan 0.000 0.476 266 V N 6.648 126.374 119.914 -0.314 0.000 2.347 266 V HA 0.134 4.240 4.120 -0.023 0.000 0.280 266 V C -0.088 175.950 176.094 -0.094 0.000 1.021 266 V CA -0.846 61.393 62.300 -0.101 0.000 0.847 266 V CB 0.854 32.725 31.823 0.080 0.000 0.990 266 V HN 0.769 nan 8.190 nan 0.000 0.444 267 W N 4.811 126.052 121.300 -0.098 0.000 2.093 267 W HA 0.147 4.793 4.660 -0.023 0.000 0.352 267 W C 0.770 177.428 176.519 0.231 0.000 1.294 267 W CA -0.517 56.862 57.345 0.057 0.000 1.290 267 W CB 0.775 30.328 29.460 0.156 0.000 1.149 267 W HN 0.695 nan 8.180 nan 0.000 0.606 268 W N 2.435 123.655 121.300 -0.134 0.000 1.561 268 W HA -0.102 4.546 4.660 -0.021 0.000 0.430 268 W C -0.153 176.617 176.519 0.419 0.000 1.981 268 W CA -0.184 57.209 57.345 0.080 0.000 2.169 268 W CB -0.553 28.921 29.460 0.023 0.000 1.747 268 W HN 0.100 nan 8.180 nan 0.000 0.870 269 Y N 2.028 122.165 120.300 -0.271 0.000 2.865 269 Y HA -0.161 4.376 4.550 -0.022 0.000 0.338 269 Y C 1.270 177.209 175.900 0.064 0.000 1.269 269 Y CA 0.566 58.485 58.100 -0.302 0.000 1.585 269 Y CB -0.516 37.672 38.460 -0.453 0.000 1.224 269 Y HN 0.123 nan 8.280 nan 0.000 0.554 270 I N 1.533 122.213 120.570 0.183 0.000 2.202 270 I HA -0.159 3.998 4.170 -0.023 0.000 0.242 270 I C 1.399 177.495 176.117 -0.036 0.000 1.091 270 I CA 1.133 62.491 61.300 0.096 0.000 1.368 270 I CB -0.103 37.922 38.000 0.042 0.000 1.058 270 I HN 0.369 nan 8.210 nan 0.000 0.410 271 R N 1.604 122.059 120.500 -0.075 0.000 2.265 271 R HA 0.574 4.901 4.340 -0.023 0.000 0.328 271 R C -1.016 175.189 176.300 -0.158 0.000 0.969 271 R CA -0.395 55.632 56.100 -0.122 0.000 0.832 271 R CB 0.940 31.168 30.300 -0.121 0.000 1.139 271 R HN 0.095 nan 8.270 nan 0.000 0.457 272 R N 0.372 120.777 120.500 -0.157 0.000 3.062 272 R HA -0.022 4.305 4.340 -0.023 0.000 0.279 272 R C 0.504 176.714 176.300 -0.149 0.000 1.003 272 R CA 0.119 56.093 56.100 -0.209 0.000 0.872 272 R CB 0.716 30.776 30.300 -0.400 0.000 1.280 272 R HN 0.646 nan 8.270 nan 0.000 0.516 273 S N 0.667 116.328 115.700 -0.064 0.000 2.462 273 S HA -0.209 4.247 4.470 -0.023 0.000 0.243 273 S C 1.148 175.845 174.600 0.161 0.000 1.003 273 S CA 1.706 59.942 58.200 0.061 0.000 0.970 273 S CB -0.418 62.855 63.200 0.122 0.000 0.762 273 S HN 0.689 nan 8.310 nan 0.000 0.510 274 Y N -0.604 119.795 120.300 0.164 0.000 2.557 274 Y HA 0.751 5.287 4.550 -0.022 0.000 0.247 274 Y C 0.756 176.859 175.900 0.340 0.000 1.164 274 Y CA -1.170 57.065 58.100 0.223 0.000 1.218 274 Y CB -0.343 38.233 38.460 0.194 0.000 1.210 274 Y HN 0.201 nan 8.280 nan 0.000 0.529 275 G N 1.234 110.079 108.800 0.074 0.000 2.642 275 G HA2 0.386 4.333 3.960 -0.023 0.000 0.291 275 G HA3 0.386 4.333 3.960 -0.023 0.000 0.291 275 G C -1.798 173.000 174.900 -0.170 0.000 1.345 275 G CA -1.823 43.311 45.100 0.057 0.000 1.043 275 G HN -0.079 nan 8.290 nan 0.000 0.528 276 P HA -0.039 nan 4.420 nan 0.000 0.220 276 P C 0.608 177.752 177.300 -0.260 0.000 1.148 276 P CA 1.116 64.018 63.100 -0.330 0.000 0.803 276 P CB 0.389 31.928 31.700 -0.267 0.000 0.782 277 M N -0.070 119.401 119.600 -0.215 0.000 2.227 277 M HA 0.250 4.716 4.480 -0.023 0.000 0.335 277 M C 0.034 176.259 176.300 -0.124 0.000 1.053 277 M CA -0.723 54.461 55.300 -0.193 0.000 0.973 277 M CB 1.916 34.391 32.600 -0.208 0.000 1.623 277 M HN -0.283 nan 8.290 nan 0.000 0.434 278 K N 1.882 122.226 120.400 -0.093 0.000 2.276 278 K HA 0.030 4.337 4.320 -0.023 0.000 0.259 278 K C 0.723 177.287 176.600 -0.060 0.000 1.001 278 K CA -0.306 55.950 56.287 -0.052 0.000 0.927 278 K CB 0.649 33.135 32.500 -0.022 0.000 0.969 278 K HN 0.606 nan 8.250 nan 0.000 0.490 279 E N 1.483 121.657 120.200 -0.044 0.000 2.268 279 E HA -0.169 4.167 4.350 -0.023 0.000 0.195 279 E C 1.079 177.653 176.600 -0.043 0.000 0.995 279 E CA 1.118 57.488 56.400 -0.050 0.000 0.836 279 E CB 0.034 29.711 29.700 -0.039 0.000 0.763 279 E HN 0.595 nan 8.360 nan 0.000 0.491 280 D N -1.095 119.285 120.400 -0.033 0.000 2.347 280 D HA -0.016 4.611 4.640 -0.023 0.000 0.213 280 D C 1.384 177.661 176.300 -0.039 0.000 0.985 280 D CA 1.069 55.052 54.000 -0.029 0.000 0.879 280 D CB 0.273 41.063 40.800 -0.017 0.000 0.919 280 D HN 0.181 nan 8.370 nan 0.000 0.526 281 G N -0.206 108.561 108.800 -0.054 0.000 2.255 281 G HA2 -0.205 3.742 3.960 -0.023 0.000 0.196 281 G HA3 -0.205 3.742 3.960 -0.023 0.000 0.196 281 G C 0.465 175.315 174.900 -0.083 0.000 0.998 281 G CA 0.159 45.217 45.100 -0.071 0.000 0.656 281 G HN 0.670 nan 8.290 nan 0.000 0.490 282 T N 0.302 114.818 114.554 -0.062 0.000 2.899 282 T HA 0.623 4.960 4.350 -0.023 0.000 0.295 282 T C 0.758 175.396 174.700 -0.103 0.000 1.033 282 T CA -0.373 61.693 62.100 -0.057 0.000 1.084 282 T CB 1.715 70.578 68.868 -0.009 0.000 0.979 282 T HN 0.452 nan 8.240 nan 0.000 0.532 283 I N 2.943 123.428 120.570 -0.142 0.000 2.517 283 I HA 0.155 4.312 4.170 -0.023 0.000 0.285 283 I C 1.336 177.307 176.117 -0.243 0.000 1.106 283 I CA -0.333 60.765 61.300 -0.337 0.000 1.402 283 I CB 0.431 38.046 38.000 -0.642 0.000 1.399 283 I HN 0.866 nan 8.210 nan 0.000 0.535 284 S N 5.323 120.899 115.700 -0.207 0.000 2.624 284 S HA 0.213 4.670 4.470 -0.023 0.000 0.263 284 S C 1.047 175.704 174.600 0.095 0.000 1.287 284 S CA -0.561 57.632 58.200 -0.012 0.000 0.990 284 S CB 1.505 64.698 63.200 -0.012 0.000 0.950 284 S HN 0.604 nan 8.310 nan 0.000 0.561 285 K N 0.845 121.414 120.400 0.281 0.000 2.032 285 K HA -0.000 4.306 4.320 -0.023 0.000 0.209 285 K C 2.439 179.268 176.600 0.382 0.000 1.048 285 K CA 1.645 58.202 56.287 0.450 0.000 0.927 285 K CB -0.311 32.445 32.500 0.426 0.000 0.712 285 K HN 0.666 nan 8.250 nan 0.000 0.441 286 R N -0.958 119.674 120.500 0.220 0.000 2.120 286 R HA -0.063 4.263 4.340 -0.023 0.000 0.234 286 R C 2.312 178.611 176.300 -0.000 0.000 1.123 286 R CA 1.177 57.350 56.100 0.122 0.000 0.975 286 R CB -0.486 29.846 30.300 0.053 0.000 0.866 286 R HN 0.363 nan 8.270 nan 0.000 0.446 287 G N 0.347 109.092 108.800 -0.092 0.000 2.446 287 G HA2 -0.274 3.673 3.960 -0.023 0.000 0.217 287 G HA3 -0.274 3.673 3.960 -0.023 0.000 0.217 287 G C 0.930 175.747 174.900 -0.140 0.000 1.168 287 G CA 0.749 45.720 45.100 -0.216 0.000 0.771 287 G HN 0.291 nan 8.290 nan 0.000 0.551 288 Y N 1.085 121.446 120.300 0.101 0.000 2.224 288 Y HA -0.060 4.477 4.550 -0.022 0.000 0.289 288 Y C 2.831 178.920 175.900 0.314 0.000 1.146 288 Y CA 1.048 59.243 58.100 0.157 0.000 1.182 288 Y CB -0.401 38.165 38.460 0.176 0.000 0.983 288 Y HN 0.152 nan 8.280 nan 0.000 0.524 289 N N -0.043 118.926 118.700 0.448 0.000 2.104 289 N HA -0.191 4.535 4.740 -0.023 0.000 0.190 289 N C 1.743 177.476 175.510 0.372 0.000 1.024 289 N CA 1.743 55.031 53.050 0.396 0.000 0.853 289 N CB -0.263 38.412 38.487 0.314 0.000 1.008 289 N HN 0.417 nan 8.380 nan 0.000 0.424 290 M N 0.490 120.238 119.600 0.248 0.000 2.132 290 M HA -0.050 4.416 4.480 -0.023 0.000 0.263 290 M C 2.390 178.800 176.300 0.184 0.000 1.065 290 M CA 0.930 56.346 55.300 0.193 0.000 1.122 290 M CB -0.283 32.380 32.600 0.106 0.000 1.365 290 M HN 0.105 nan 8.290 nan 0.000 0.411 291 A N -0.586 122.338 122.820 0.174 0.000 1.972 291 A HA -0.184 4.123 4.320 -0.023 0.000 0.219 291 A C 1.768 179.417 177.584 0.109 0.000 1.169 291 A CA 1.347 53.439 52.037 0.093 0.000 0.635 291 A CB -1.149 17.859 19.000 0.013 0.000 0.810 291 A HN 0.481 nan 8.150 nan 0.000 0.446 292 H N -2.166 116.982 119.070 0.130 0.000 2.543 292 H HA -0.080 4.462 4.556 -0.022 0.000 0.286 292 H C 1.195 176.352 175.328 -0.285 0.000 1.037 292 H CA 1.550 57.577 56.048 -0.034 0.000 1.250 292 H CB -0.001 29.632 29.762 -0.214 0.000 1.373 292 H HN 0.671 nan 8.280 nan 0.000 0.580 293 F N -1.059 118.871 119.950 -0.033 0.000 2.480 293 F HA 0.006 4.519 4.527 -0.023 0.000 0.280 293 F C 2.772 178.334 175.800 -0.397 0.000 1.002 293 F CA 0.377 58.157 58.000 -0.367 0.000 1.325 293 F CB -0.635 37.799 39.000 -0.943 0.000 1.134 293 F HN -0.109 nan 8.300 nan 0.000 0.646 294 S N 0.680 116.248 115.700 -0.221 0.000 2.372 294 S HA -0.244 4.213 4.470 -0.023 0.000 0.227 294 S C 1.843 176.376 174.600 -0.111 0.000 1.044 294 S CA 1.828 59.961 58.200 -0.112 0.000 1.050 294 S CB -0.368 62.862 63.200 0.049 0.000 0.901 294 S HN 0.320 nan 8.310 nan 0.000 0.447 295 K N -1.004 119.255 120.400 -0.235 0.000 2.486 295 K HA 0.080 4.386 4.320 -0.023 0.000 0.194 295 K C 0.841 176.922 176.600 -0.865 0.000 1.033 295 K CA 0.712 56.639 56.287 -0.599 0.000 1.004 295 K CB -0.015 31.937 32.500 -0.912 0.000 0.798 295 K HN 0.481 nan 8.250 nan 0.000 0.495 296 F N -0.480 119.319 119.950 -0.251 0.000 2.747 296 F HA 0.116 4.630 4.527 -0.022 0.000 0.305 296 F C 0.469 176.044 175.800 -0.375 0.000 1.065 296 F CA -0.480 57.359 58.000 -0.268 0.000 1.230 296 F CB 0.802 39.671 39.000 -0.218 0.000 1.027 296 F HN -0.354 nan 8.300 nan 0.000 0.607 297 V N 3.232 123.014 119.914 -0.219 0.000 2.357 297 V HA 0.471 4.577 4.120 -0.023 0.000 0.284 297 V C -0.175 175.716 176.094 -0.339 0.000 1.018 297 V CA -0.874 61.188 62.300 -0.397 0.000 0.841 297 V CB 1.147 32.829 31.823 -0.236 0.000 0.991 297 V HN 0.035 nan 8.190 nan 0.000 0.437 298 R N 4.828 124.932 120.500 -0.660 0.000 2.828 298 R HA 0.499 4.825 4.340 -0.023 0.000 0.264 298 R C -2.727 173.574 176.300 0.001 0.000 1.022 298 R CA -2.355 53.585 56.100 -0.266 0.000 1.021 298 R CB 1.376 31.517 30.300 -0.265 0.000 1.163 298 R HN 0.324 nan 8.270 nan 0.000 0.494 299 P HA 0.034 nan 4.420 nan 0.000 0.263 299 P C 0.359 177.756 177.300 0.163 0.000 1.276 299 P CA 0.747 63.891 63.100 0.072 0.000 0.986 299 P CB -0.085 31.641 31.700 0.043 0.000 1.105 300 G N 2.085 111.015 108.800 0.217 0.000 2.902 300 G HA2 -0.144 3.802 3.960 -0.023 0.000 0.215 300 G HA3 -0.144 3.802 3.960 -0.023 0.000 0.215 300 G C -0.482 174.574 174.900 0.260 0.000 0.976 300 G CA -0.549 44.686 45.100 0.225 0.000 0.794 300 G HN 0.389 nan 8.290 nan 0.000 0.557 301 Y N 1.602 121.956 120.300 0.092 0.000 2.365 301 Y HA 0.477 5.014 4.550 -0.022 0.000 0.340 301 Y C 0.931 176.927 175.900 0.159 0.000 1.016 301 Y CA -0.955 57.223 58.100 0.129 0.000 1.196 301 Y CB 1.557 40.100 38.460 0.139 0.000 1.167 301 Y HN 0.033 nan 8.280 nan 0.000 0.509 302 V N 4.718 124.757 119.914 0.208 0.000 2.732 302 V HA 0.250 4.356 4.120 -0.023 0.000 0.297 302 V C 0.179 176.445 176.094 0.287 0.000 1.060 302 V CA -1.003 61.414 62.300 0.196 0.000 1.038 302 V CB 1.176 33.062 31.823 0.105 0.000 1.003 302 V HN 0.687 nan 8.190 nan 0.000 0.481 303 R N 3.642 124.302 120.500 0.266 0.000 2.265 303 R HA 0.552 4.879 4.340 -0.023 0.000 0.314 303 R C -0.427 175.912 176.300 0.066 0.000 1.053 303 R CA -0.437 55.784 56.100 0.202 0.000 0.931 303 R CB 0.590 31.003 30.300 0.189 0.000 1.024 303 R HN 0.833 nan 8.270 nan 0.000 0.457 304 I N -0.012 120.557 120.570 -0.002 0.000 2.525 304 I HA 0.411 4.568 4.170 -0.023 0.000 0.301 304 I C -0.384 175.707 176.117 -0.044 0.000 0.992 304 I CA -1.049 60.248 61.300 -0.005 0.000 1.162 304 I CB 1.608 39.620 38.000 0.020 0.000 1.332 304 I HN 0.426 nan 8.210 nan 0.000 0.458 305 D N 3.812 124.201 120.400 -0.018 0.000 2.455 305 D HA 0.525 5.152 4.640 -0.023 0.000 0.241 305 D C -0.516 175.773 176.300 -0.018 0.000 1.138 305 D CA 0.715 54.703 54.000 -0.019 0.000 0.877 305 D CB 0.936 41.732 40.800 -0.007 0.000 1.187 305 D HN 0.932 nan 8.370 nan 0.000 0.451 306 A N 2.225 125.036 122.820 -0.015 0.000 2.547 306 A HA 0.484 4.791 4.320 -0.023 0.000 0.297 306 A C -0.343 177.251 177.584 0.016 0.000 1.056 306 A CA -0.883 51.155 52.037 0.001 0.000 0.688 306 A CB 1.115 20.125 19.000 0.016 0.000 1.282 306 A HN 0.434 nan 8.150 nan 0.000 0.400 307 T N 2.345 116.897 114.554 -0.003 0.000 2.778 307 T HA 0.097 4.434 4.350 -0.023 0.000 0.282 307 T C 1.424 176.150 174.700 0.043 0.000 0.983 307 T CA 0.808 62.905 62.100 -0.005 0.000 1.193 307 T CB 0.225 69.060 68.868 -0.055 0.000 0.938 307 T HN 0.762 nan 8.240 nan 0.000 0.523 308 K N 2.982 123.433 120.400 0.086 0.000 2.296 308 K HA 0.009 4.315 4.320 -0.023 0.000 0.200 308 K C 0.704 177.416 176.600 0.186 0.000 1.048 308 K CA 0.751 57.165 56.287 0.211 0.000 0.966 308 K CB 0.270 32.897 32.500 0.212 0.000 0.754 308 K HN 0.528 nan 8.250 nan 0.000 0.466 309 N N 0.797 119.532 118.700 0.058 0.000 2.685 309 N HA 0.173 4.899 4.740 -0.023 0.000 0.252 309 N C -2.380 173.077 175.510 -0.088 0.000 1.261 309 N CA -1.211 51.820 53.050 -0.032 0.000 0.768 309 N CB 1.558 40.059 38.487 0.023 0.000 1.304 309 N HN -0.086 nan 8.380 nan 0.000 0.536 310 P HA 0.137 nan 4.420 nan 0.000 0.213 310 P C -0.429 176.787 177.300 -0.140 0.000 1.176 310 P CA 0.857 63.871 63.100 -0.142 0.000 0.894 310 P CB 0.366 31.955 31.700 -0.185 0.000 0.771 311 N N -1.323 117.278 118.700 -0.164 0.000 2.402 311 N HA 0.519 5.246 4.740 -0.023 0.000 0.294 311 N C -0.851 174.549 175.510 -0.183 0.000 1.203 311 N CA -0.774 52.189 53.050 -0.145 0.000 0.838 311 N CB 0.854 39.268 38.487 -0.122 0.000 1.306 311 N HN 0.004 nan 8.380 nan 0.000 0.510 312 A N 1.025 123.762 122.820 -0.139 0.000 2.566 312 A HA 0.104 4.411 4.320 -0.023 0.000 0.245 312 A C 0.467 177.933 177.584 -0.197 0.000 1.056 312 A CA 0.240 52.192 52.037 -0.141 0.000 0.757 312 A CB -0.718 18.235 19.000 -0.079 0.000 0.979 312 A HN 0.829 nan 8.150 nan 0.000 0.508 313 N N -0.461 118.066 118.700 -0.288 0.000 2.800 313 N HA -0.151 4.576 4.740 -0.023 0.000 0.250 313 N C -0.519 174.645 175.510 -0.577 0.000 1.078 313 N CA 1.013 53.859 53.050 -0.340 0.000 0.804 313 N CB -1.392 37.040 38.487 -0.092 0.000 1.135 313 N HN 0.450 nan 8.380 nan 0.000 0.565 314 V N 1.146 120.610 119.914 -0.750 0.000 2.513 314 V HA 0.516 4.622 4.120 -0.023 0.000 0.299 314 V C -0.530 175.065 176.094 -0.832 0.000 1.035 314 V CA -0.426 61.524 62.300 -0.583 0.000 0.889 314 V CB 1.345 32.994 31.823 -0.289 0.000 0.988 314 V HN 0.091 nan 8.190 nan 0.000 0.440 315 Y N 2.830 123.037 120.300 -0.155 0.000 2.322 315 Y HA 0.629 5.165 4.550 -0.022 0.000 0.324 315 Y C -0.290 175.464 175.900 -0.245 0.000 1.027 315 Y CA -0.834 57.048 58.100 -0.363 0.000 1.179 315 Y CB 1.930 39.996 38.460 -0.656 0.000 1.136 315 Y HN 0.354 nan 8.280 nan 0.000 0.449 316 V N 2.550 122.507 119.914 0.070 0.000 2.581 316 V HA 0.755 4.862 4.120 -0.023 0.000 0.303 316 V C -0.268 176.034 176.094 0.346 0.000 1.041 316 V CA -0.612 61.808 62.300 0.200 0.000 0.907 316 V CB 1.982 33.888 31.823 0.137 0.000 0.994 316 V HN 0.779 nan 8.190 nan 0.000 0.442 317 S N 1.759 117.652 115.700 0.321 0.000 2.569 317 S HA 0.916 5.373 4.470 -0.023 0.000 0.280 317 S C -0.466 174.154 174.600 0.034 0.000 1.111 317 S CA -0.465 57.856 58.200 0.201 0.000 0.887 317 S CB 2.055 65.484 63.200 0.381 0.000 1.095 317 S HN 1.172 nan 8.310 nan 0.000 0.476 318 A N 1.444 124.097 122.820 -0.278 0.000 2.454 318 A HA 0.918 5.225 4.320 -0.023 0.000 0.302 318 A C -2.105 175.129 177.584 -0.583 0.000 1.079 318 A CA -0.646 51.263 52.037 -0.213 0.000 0.731 318 A CB 1.065 20.043 19.000 -0.038 0.000 1.299 318 A HN 0.730 nan 8.150 nan 0.000 0.413 319 Y N 0.075 120.500 120.300 0.209 0.000 2.441 319 Y HA 0.506 5.042 4.550 -0.022 0.000 0.334 319 Y C -0.035 175.993 175.900 0.213 0.000 1.061 319 Y CA -0.594 57.653 58.100 0.244 0.000 1.032 319 Y CB 2.248 40.914 38.460 0.342 0.000 1.266 319 Y HN 0.779 nan 8.280 nan 0.000 0.441 320 K N 1.354 121.914 120.400 0.268 0.000 2.123 320 K HA 0.888 5.195 4.320 -0.023 0.000 0.248 320 K C -0.462 176.043 176.600 -0.157 0.000 0.969 320 K CA -0.572 55.767 56.287 0.087 0.000 0.882 320 K CB 1.626 34.151 32.500 0.041 0.000 1.080 320 K HN 0.974 nan 8.250 nan 0.000 0.441 321 G N 1.850 110.407 108.800 -0.405 0.000 2.277 321 G HA2 0.110 4.057 3.960 -0.023 0.000 0.272 321 G HA3 0.110 4.057 3.960 -0.023 0.000 0.272 321 G C -1.021 173.471 174.900 -0.681 0.000 1.692 321 G CA -0.297 44.237 45.100 -0.943 0.000 0.926 321 G HN 0.722 nan 8.290 nan 0.000 0.720 322 D N 1.096 121.284 120.400 -0.353 0.000 2.835 322 D HA -0.200 4.427 4.640 -0.023 0.000 0.230 322 D C 0.896 177.174 176.300 -0.036 0.000 1.130 322 D CA 1.735 55.676 54.000 -0.098 0.000 0.738 322 D CB -0.951 39.874 40.800 0.042 0.000 1.090 322 D HN 1.140 nan 8.370 nan 0.000 0.433 323 N N -0.792 117.878 118.700 -0.050 0.000 2.693 323 N HA -0.263 4.463 4.740 -0.023 0.000 0.249 323 N C -0.786 174.734 175.510 0.016 0.000 1.119 323 N CA 1.661 54.705 53.050 -0.010 0.000 0.717 323 N CB -0.325 38.166 38.487 0.008 0.000 1.071 323 N HN 0.571 nan 8.380 nan 0.000 0.555 324 K N -0.693 119.717 120.400 0.016 0.000 2.509 324 K HA 0.615 4.921 4.320 -0.023 0.000 0.266 324 K C -0.878 175.784 176.600 0.105 0.000 0.987 324 K CA -0.746 55.586 56.287 0.076 0.000 0.868 324 K CB 2.441 35.017 32.500 0.126 0.000 1.421 324 K HN -0.115 nan 8.250 nan 0.000 0.444 325 V N 1.736 121.740 119.914 0.150 0.000 2.540 325 V HA 0.375 4.481 4.120 -0.023 0.000 0.302 325 V C -0.747 175.497 176.094 0.250 0.000 1.035 325 V CA -0.906 61.507 62.300 0.189 0.000 0.873 325 V CB 1.837 33.746 31.823 0.143 0.000 0.992 325 V HN 0.439 nan 8.190 nan 0.000 0.428 326 V N 6.203 126.317 119.914 0.332 0.000 2.435 326 V HA 0.532 4.638 4.120 -0.023 0.000 0.290 326 V C -0.279 176.018 176.094 0.339 0.000 1.030 326 V CA -0.362 62.141 62.300 0.339 0.000 0.881 326 V CB 1.701 33.758 31.823 0.391 0.000 0.983 326 V HN 0.684 nan 8.190 nan 0.000 0.445 327 I N 5.217 125.959 120.570 0.287 0.000 2.410 327 I HA 0.414 4.571 4.170 -0.023 0.000 0.286 327 I C -0.590 175.699 176.117 0.287 0.000 1.009 327 I CA -0.702 60.769 61.300 0.285 0.000 1.111 327 I CB 1.973 40.083 38.000 0.184 0.000 1.262 327 I HN 0.259 nan 8.210 nan 0.000 0.443 328 V N 5.748 125.806 119.914 0.240 0.000 2.350 328 V HA 0.668 4.774 4.120 -0.023 0.000 0.276 328 V C 0.307 176.515 176.094 0.190 0.000 1.028 328 V CA -0.420 61.934 62.300 0.090 0.000 0.860 328 V CB 1.247 32.977 31.823 -0.154 0.000 0.990 328 V HN 0.807 nan 8.190 nan 0.000 0.453 329 A N 6.774 129.708 122.820 0.190 0.000 2.332 329 A HA 0.854 5.160 4.320 -0.023 0.000 0.300 329 A C -0.705 176.954 177.584 0.125 0.000 1.153 329 A CA -0.470 51.701 52.037 0.223 0.000 0.764 329 A CB 0.625 19.870 19.000 0.409 0.000 1.174 329 A HN 0.795 nan 8.150 nan 0.000 0.467 330 I N 2.565 123.196 120.570 0.101 0.000 2.330 330 I HA 0.253 4.409 4.170 -0.023 0.000 0.286 330 I C -0.002 176.159 176.117 0.074 0.000 1.025 330 I CA -0.555 60.799 61.300 0.089 0.000 1.197 330 I CB 1.197 39.280 38.000 0.138 0.000 1.358 330 I HN 0.596 nan 8.210 nan 0.000 0.467 331 N N 6.559 125.295 118.700 0.059 0.000 2.479 331 N HA 0.447 5.174 4.740 -0.023 0.000 0.285 331 N C -0.889 174.644 175.510 0.038 0.000 1.075 331 N CA -0.238 52.829 53.050 0.028 0.000 0.967 331 N CB 1.106 39.618 38.487 0.040 0.000 1.137 331 N HN 0.485 nan 8.380 nan 0.000 0.472 337 V N -0.238 119.598 119.914 -0.130 0.000 2.612 337 V HA 0.648 4.754 4.120 -0.023 0.000 0.301 337 V C 0.010 176.002 176.094 -0.170 0.000 1.046 337 V CA -1.717 60.501 62.300 -0.137 0.000 0.946 337 V CB 1.634 33.414 31.823 -0.070 0.000 1.003 337 V HN 0.457 nan 8.190 nan 0.000 0.459 338 N N 2.219 120.852 118.700 -0.112 0.000 2.503 338 N HA 0.480 5.206 4.740 -0.023 0.000 0.267 338 N C -0.421 175.198 175.510 0.182 0.000 1.214 338 N CA -0.246 52.831 53.050 0.045 0.000 0.959 338 N CB 0.925 39.480 38.487 0.113 0.000 1.142 338 N HN 0.857 nan 8.380 nan 0.000 0.455 339 Q N 0.359 120.279 119.800 0.200 0.000 2.372 339 Q HA 0.424 4.751 4.340 -0.023 0.000 0.273 339 Q C -1.610 174.049 176.000 -0.568 0.000 1.078 339 Q CA -0.668 55.002 55.803 -0.222 0.000 0.806 339 Q CB 1.537 29.998 28.738 -0.461 0.000 1.332 339 Q HN 0.554 nan 8.270 nan 0.000 0.435 340 N N 1.924 119.972 118.700 -1.086 0.000 2.424 340 N HA 0.485 5.212 4.740 -0.023 0.000 0.271 340 N C -1.736 173.120 175.510 -1.089 0.000 0.985 340 N CA -0.169 52.080 53.050 -1.335 0.000 0.921 340 N CB 0.537 38.043 38.487 -1.635 0.000 1.149 340 N HN 0.374 nan 8.380 nan 0.000 0.492 341 F N 2.872 122.290 119.950 -0.885 0.000 2.427 341 F HA 0.380 4.893 4.527 -0.022 0.000 0.346 341 F C 0.160 175.665 175.800 -0.493 0.000 1.120 341 F CA -0.975 56.554 58.000 -0.784 0.000 1.033 341 F CB 1.260 39.462 39.000 -1.330 0.000 1.126 341 F HN 0.115 nan 8.300 nan 0.000 0.462 342 V N 3.064 122.894 119.914 -0.141 0.000 2.540 342 V HA 0.720 4.827 4.120 -0.023 0.000 0.302 342 V C -0.882 175.229 176.094 0.029 0.000 1.035 342 V CA -0.950 61.331 62.300 -0.032 0.000 0.873 342 V CB 1.517 33.275 31.823 -0.109 0.000 0.992 342 V HN 0.647 nan 8.190 nan 0.000 0.428 343 L N 4.444 125.719 121.223 0.086 0.000 2.317 343 L HA 0.573 4.899 4.340 -0.023 0.000 0.281 343 L C 0.542 177.449 176.870 0.062 0.000 1.024 343 L CA -0.647 54.239 54.840 0.076 0.000 0.810 343 L CB 1.547 43.664 42.059 0.096 0.000 1.240 343 L HN 0.641 nan 8.230 nan 0.000 0.427 355 I N 2.515 123.174 120.570 0.147 0.000 2.411 355 I HA 0.220 4.376 4.170 -0.023 0.000 0.284 355 I C 0.333 176.508 176.117 0.097 0.000 1.012 355 I CA -0.465 60.894 61.300 0.099 0.000 1.119 355 I CB 2.074 40.075 38.000 0.002 0.000 1.261 355 I HN 0.006 nan 8.210 nan 0.000 0.448 356 T N 5.009 119.671 114.554 0.180 0.000 2.761 356 T HA 0.371 4.708 4.350 -0.023 0.000 0.296 356 T C 0.441 175.109 174.700 -0.055 0.000 0.934 356 T CA -0.297 61.845 62.100 0.069 0.000 1.091 356 T CB 0.743 69.788 68.868 0.296 0.000 0.896 356 T HN 0.815 nan 8.240 nan 0.000 0.515 357 S N 1.896 117.361 115.700 -0.392 0.000 3.516 357 S HA 0.442 4.899 4.470 -0.023 0.000 0.288 357 S C 1.776 175.551 174.600 -1.375 0.000 1.051 357 S CA -0.095 57.769 58.200 -0.561 0.000 1.109 357 S CB 0.483 63.588 63.200 -0.159 0.000 1.338 357 S HN 0.506 nan 8.310 nan 0.000 0.743 358 S N 1.681 116.826 115.700 -0.925 0.000 2.357 358 S HA -0.003 4.453 4.470 -0.023 0.000 0.221 358 S C 1.449 175.755 174.600 -0.490 0.000 1.031 358 S CA 1.058 58.762 58.200 -0.827 0.000 0.982 358 S CB -0.901 62.122 63.200 -0.295 0.000 0.853 358 S HN 1.304 nan 8.310 nan 0.000 0.458 359 S N 0.118 115.621 115.700 -0.328 0.000 2.581 359 S HA 0.620 5.076 4.470 -0.023 0.000 0.245 359 S C -0.233 174.236 174.600 -0.218 0.000 1.115 359 S CA -0.659 57.406 58.200 -0.225 0.000 1.093 359 S CB 0.161 63.279 63.200 -0.137 0.000 0.853 359 S HN 0.193 nan 8.310 nan 0.000 0.479 360 S N 2.036 117.559 115.700 -0.294 0.000 2.546 360 S HA 0.548 5.004 4.470 -0.023 0.000 0.272 360 S C -1.343 173.058 174.600 -0.332 0.000 1.140 360 S CA -0.848 57.203 58.200 -0.249 0.000 0.920 360 S CB 1.216 64.309 63.200 -0.177 0.000 1.083 360 S HN 0.459 nan 8.310 nan 0.000 0.476 361 N N 2.359 120.849 118.700 -0.350 0.000 2.626 361 N HA 0.325 5.052 4.740 -0.023 0.000 0.249 361 N C 0.103 175.380 175.510 -0.389 0.000 1.021 361 N CA -0.439 52.242 53.050 -0.615 0.000 0.886 361 N CB 1.160 39.009 38.487 -1.063 0.000 1.149 361 N HN 0.802 nan 8.380 nan 0.000 0.517 362 L N 0.209 121.357 121.223 -0.126 0.000 4.429 362 L HA -0.273 4.054 4.340 -0.023 0.000 0.422 362 L C -0.458 176.513 176.870 0.167 0.000 1.149 362 L CA 1.052 55.934 54.840 0.070 0.000 0.972 362 L CB -0.417 41.668 42.059 0.044 0.000 2.059 362 L HN 0.498 nan 8.230 nan 0.000 0.870 363 Q N 1.297 121.127 119.800 0.050 0.000 2.289 363 Q HA 0.244 4.571 4.340 -0.023 0.000 0.273 363 Q C -2.028 173.968 176.000 -0.007 0.000 1.029 363 Q CA -1.409 54.411 55.803 0.028 0.000 0.896 363 Q CB -0.013 28.696 28.738 -0.049 0.000 1.182 363 Q HN 0.233 nan 8.270 nan 0.000 0.385 364 P HA -0.010 nan 4.420 nan 0.000 0.262 364 P C 0.083 177.147 177.300 -0.394 0.000 1.199 364 P CA 0.356 63.172 63.100 -0.473 0.000 0.763 364 P CB 0.407 31.896 31.700 -0.351 0.000 0.790 365 G N 2.195 110.706 108.800 -0.481 0.000 2.522 365 G HA2 0.368 4.315 3.960 -0.023 0.000 0.304 365 G HA3 0.368 4.315 3.960 -0.023 0.000 0.304 365 G C -0.456 174.282 174.900 -0.269 0.000 1.210 365 G CA -0.360 44.563 45.100 -0.295 0.000 0.960 365 G HN 0.428 nan 8.290 nan 0.000 0.497 366 T N 0.198 114.659 114.554 -0.155 0.000 2.940 366 T HA 0.126 4.463 4.350 -0.023 0.000 0.309 366 T C 0.771 175.416 174.700 -0.091 0.000 1.056 366 T CA -0.342 61.695 62.100 -0.106 0.000 1.137 366 T CB -0.149 68.689 68.868 -0.050 0.000 0.976 366 T HN 0.424 nan 8.240 nan 0.000 0.547 375 F N -0.356 119.652 119.950 0.095 0.000 2.613 375 F HA 0.799 5.313 4.527 -0.023 0.000 0.314 375 F C -1.590 174.268 175.800 0.097 0.000 1.075 375 F CA -1.501 56.561 58.000 0.104 0.000 0.945 375 F CB 1.236 40.280 39.000 0.072 0.000 1.310 375 F HN 0.544 nan 8.300 nan 0.000 0.467 376 W N 1.650 123.122 121.300 0.286 0.000 2.448 376 W HA 0.768 5.415 4.660 -0.023 0.000 0.339 376 W C -0.636 176.128 176.519 0.409 0.000 1.124 376 W CA -0.505 56.966 57.345 0.210 0.000 1.262 376 W CB 2.004 31.558 29.460 0.156 0.000 1.251 376 W HN 0.849 nan 8.180 nan 0.000 0.597 377 A N 1.669 124.890 122.820 0.669 0.000 2.491 377 A HA 0.310 4.617 4.320 -0.023 0.000 0.293 377 A C -1.846 176.062 177.584 0.539 0.000 1.047 377 A CA -0.830 51.596 52.037 0.649 0.000 0.735 377 A CB 0.434 19.914 19.000 0.799 0.000 1.281 377 A HN 0.742 nan 8.150 nan 0.000 0.398 378 H N 1.660 120.934 119.070 0.340 0.000 2.929 378 H HA 0.469 5.011 4.556 -0.023 0.000 0.317 378 H C -0.737 174.732 175.328 0.234 0.000 1.031 378 H CA 0.643 56.832 56.048 0.235 0.000 1.466 378 H CB 0.321 30.173 29.762 0.149 0.000 1.482 378 H HN 0.527 nan 8.280 nan 0.000 0.561 379 L N 9.099 130.331 121.223 0.016 0.000 2.283 379 L HA 0.324 4.651 4.340 -0.023 0.000 0.281 379 L C -2.146 174.759 176.870 0.059 0.000 1.033 379 L CA -2.125 52.780 54.840 0.108 0.000 0.848 379 L CB 1.311 43.434 42.059 0.106 0.000 1.226 379 L HN 0.634 nan 8.230 nan 0.000 0.429 380 P HA 0.035 nan 4.420 nan 0.000 0.270 380 P C -0.524 176.865 177.300 0.149 0.000 1.223 380 P CA -0.311 62.923 63.100 0.223 0.000 0.785 380 P CB 0.651 32.473 31.700 0.204 0.000 0.923 381 A N 2.340 125.247 122.820 0.144 0.000 2.454 381 A HA 0.218 4.524 4.320 -0.023 0.000 0.260 381 A C 0.114 177.803 177.584 0.177 0.000 1.106 381 A CA 0.177 52.288 52.037 0.123 0.000 0.780 381 A CB -0.756 18.306 19.000 0.104 0.000 1.044 381 A HN 0.555 nan 8.150 nan 0.000 0.498 382 Q N 0.015 119.914 119.800 0.164 0.000 2.457 382 Q HA -0.146 4.181 4.340 -0.023 0.000 0.333 382 Q C -0.007 176.268 176.000 0.458 0.000 1.448 382 Q CA 1.386 57.327 55.803 0.229 0.000 0.891 382 Q CB -1.727 27.184 28.738 0.288 0.000 1.142 382 Q HN 1.562 nan 8.270 nan 0.000 0.375 383 S N -2.313 113.577 115.700 0.316 0.000 2.618 383 S HA 0.895 5.351 4.470 -0.023 0.000 0.277 383 S C -1.109 173.621 174.600 0.216 0.000 1.138 383 S CA -0.330 58.089 58.200 0.364 0.000 0.844 383 S CB 2.814 66.145 63.200 0.218 0.000 1.127 383 S HN 0.713 nan 8.310 nan 0.000 0.474 384 V N 1.489 121.497 119.914 0.156 0.000 2.623 384 V HA 0.761 4.868 4.120 -0.023 0.000 0.304 384 V C -1.271 174.671 176.094 -0.252 0.000 1.054 384 V CA 0.065 62.320 62.300 -0.075 0.000 0.882 384 V CB 1.811 33.541 31.823 -0.154 0.000 1.002 384 V HN 1.165 nan 8.190 nan 0.000 0.424 385 T N 4.767 119.208 114.554 -0.187 0.000 2.824 385 T HA 0.580 4.917 4.350 -0.023 0.000 0.282 385 T C -0.424 174.145 174.700 -0.219 0.000 0.993 385 T CA -0.381 61.605 62.100 -0.190 0.000 0.967 385 T CB 1.619 70.390 68.868 -0.162 0.000 0.960 385 T HN 0.738 nan 8.240 nan 0.000 0.441 386 T N 3.158 117.583 114.554 -0.215 0.000 2.829 386 T HA 0.684 5.020 4.350 -0.023 0.000 0.280 386 T C -0.844 173.647 174.700 -0.349 0.000 0.999 386 T CA -0.434 61.480 62.100 -0.311 0.000 0.983 386 T CB 0.585 69.059 68.868 -0.655 0.000 0.968 386 T HN 0.327 nan 8.240 nan 0.000 0.446 387 F N 1.137 121.047 119.950 -0.068 0.000 2.541 387 F HA 0.747 5.261 4.527 -0.022 0.000 0.331 387 F C 0.041 175.900 175.800 0.098 0.000 1.057 387 F CA -0.951 57.079 58.000 0.049 0.000 0.975 387 F CB 1.696 40.683 39.000 -0.021 0.000 1.246 387 F HN 0.247 nan 8.300 nan 0.000 0.484 388 V N 2.963 123.119 119.914 0.404 0.000 2.638 388 V HA 0.762 4.868 4.120 -0.023 0.000 0.306 388 V C -1.655 174.553 176.094 0.190 0.000 1.052 388 V CA -0.562 61.916 62.300 0.297 0.000 0.885 388 V CB 1.959 33.982 31.823 0.333 0.000 0.999 388 V HN 0.506 nan 8.190 nan 0.000 0.424 389 V N 5.636 125.637 119.914 0.144 0.000 2.588 389 V HA 0.512 4.619 4.120 -0.023 0.000 0.304 389 V C -0.290 175.847 176.094 0.070 0.000 1.042 389 V CA -0.821 61.519 62.300 0.067 0.000 0.877 389 V CB 2.115 33.978 31.823 0.067 0.000 0.996 389 V HN 0.943 nan 8.190 nan 0.000 0.425 390 N N 3.510 122.233 118.700 0.039 0.000 2.439 390 N HA 0.478 5.205 4.740 -0.023 0.000 0.249 390 N C 0.033 175.561 175.510 0.029 0.000 1.003 390 N CA -0.625 52.448 53.050 0.039 0.000 0.942 390 N CB 1.055 39.562 38.487 0.033 0.000 1.115 390 N HN 0.566 nan 8.380 nan 0.000 0.505 391 R N 0.000 120.522 120.500 0.036 0.000 2.786 391 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 391 R CA 0.000 56.119 56.100 0.031 0.000 0.921 391 R CB 0.000 30.320 30.300 0.033 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535