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 3gnd_1_N DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.893 174.900 -0.011 0.000 0.946 10 G CA 0.000 45.105 45.100 0.008 0.000 0.502 11 K N 0.471 120.872 120.400 0.001 0.000 2.259 11 K HA 0.546 4.867 4.320 0.001 0.000 0.249 11 K C -1.728 174.834 176.600 -0.064 0.000 0.942 11 K CA -0.957 55.283 56.287 -0.079 0.000 0.816 11 K CB 2.479 34.921 32.500 -0.097 0.000 1.155 11 K HN 0.051 nan 8.250 nan 0.000 0.428 12 D N 2.038 122.333 120.400 -0.177 0.000 2.454 12 D HA 0.220 4.860 4.640 0.001 0.000 0.247 12 D C -0.538 175.666 176.300 -0.159 0.000 1.129 12 D CA -0.505 53.444 54.000 -0.084 0.000 0.877 12 D CB 0.339 41.109 40.800 -0.051 0.000 1.082 12 D HN 0.343 nan 8.370 nan 0.000 0.537 13 F N 1.828 121.779 119.950 0.002 0.000 2.797 13 F HA 0.229 4.757 4.527 0.001 0.000 0.302 13 F C 1.471 177.273 175.800 0.003 0.000 1.130 13 F CA -0.271 57.731 58.000 0.002 0.000 1.387 13 F CB -0.121 38.880 39.000 0.001 0.000 1.107 13 F HN 0.309 nan 8.300 nan 0.000 0.577 14 R N 1.228 121.805 120.500 0.129 0.000 2.955 14 R HA -0.238 4.102 4.340 0.001 0.000 0.239 14 R C 1.070 177.426 176.300 0.092 0.000 0.848 14 R CA 0.739 56.889 56.100 0.084 0.000 0.586 14 R CB -1.281 29.047 30.300 0.047 0.000 1.098 14 R HN 0.430 nan 8.270 nan 0.000 0.499 15 T N -2.852 111.763 114.554 0.101 0.000 3.160 15 T HA -0.071 4.279 4.350 0.001 0.000 0.257 15 T C 0.934 175.660 174.700 0.043 0.000 1.147 15 T CA 0.830 62.972 62.100 0.070 0.000 1.064 15 T CB -0.004 68.893 68.868 0.049 0.000 0.949 15 T HN 0.577 nan 8.240 nan 0.000 0.526 16 D N 0.073 120.498 120.400 0.041 0.000 2.340 16 D HA 0.050 4.690 4.640 0.001 0.000 0.220 16 D C 0.861 177.177 176.300 0.027 0.000 1.039 16 D CA 0.106 54.123 54.000 0.029 0.000 0.866 16 D CB -0.106 40.709 40.800 0.026 0.000 0.913 16 D HN 0.548 nan 8.370 nan 0.000 0.523 17 Q N 0.876 120.695 119.800 0.032 0.000 2.490 17 Q HA 0.337 4.677 4.340 0.001 0.000 0.255 17 Q C -2.690 173.329 176.000 0.032 0.000 0.997 17 Q CA -1.964 53.856 55.803 0.029 0.000 0.709 17 Q CB 1.509 30.264 28.738 0.028 0.000 1.255 17 Q HN -0.065 nan 8.270 nan 0.000 0.486 18 P HA -0.050 nan 4.420 nan 0.000 0.269 18 P C -1.012 176.306 177.300 0.029 0.000 1.209 18 P CA -0.168 62.949 63.100 0.028 0.000 0.776 18 P CB 0.559 32.272 31.700 0.021 0.000 0.876 19 Q N 2.277 122.097 119.800 0.032 0.000 2.337 19 Q HA 0.112 4.452 4.340 0.001 0.000 0.270 19 Q C -0.703 175.316 176.000 0.030 0.000 1.002 19 Q CA 0.330 56.153 55.803 0.033 0.000 0.888 19 Q CB 0.360 29.120 28.738 0.036 0.000 1.222 19 Q HN 0.299 nan 8.270 nan 0.000 0.400 20 K N 3.131 123.550 120.400 0.032 0.000 2.427 20 K HA 0.351 4.671 4.320 0.001 0.000 0.252 20 K C -1.129 175.494 176.600 0.038 0.000 0.931 20 K CA -0.972 55.334 56.287 0.032 0.000 0.793 20 K CB 1.354 33.871 32.500 0.028 0.000 1.211 20 K HN 0.620 nan 8.250 nan 0.000 0.426 21 N N 2.282 121.006 118.700 0.040 0.000 2.483 21 N HA 0.105 4.846 4.740 0.001 0.000 0.264 21 N C -0.301 175.242 175.510 0.054 0.000 1.197 21 N CA 0.193 53.273 53.050 0.050 0.000 0.927 21 N CB 0.410 38.926 38.487 0.049 0.000 1.065 21 N HN 0.413 nan 8.380 nan 0.000 0.461 22 I N 3.582 124.192 120.570 0.068 0.000 2.352 22 I HA 0.161 4.331 4.170 0.001 0.000 0.290 22 I C -1.566 174.604 176.117 0.089 0.000 1.036 22 I CA -1.609 59.733 61.300 0.071 0.000 1.336 22 I CB 0.460 38.506 38.000 0.078 0.000 1.407 22 I HN 0.257 nan 8.210 nan 0.000 0.497 23 P HA 0.090 nan 4.420 nan 0.000 0.271 23 P C -0.886 176.489 177.300 0.125 0.000 1.218 23 P CA -0.176 62.975 63.100 0.084 0.000 0.780 23 P CB 0.378 32.102 31.700 0.041 0.000 0.901 24 F N 2.192 122.129 119.950 -0.023 0.000 2.361 24 F HA 0.251 4.778 4.527 0.001 0.000 0.364 24 F C 1.314 177.086 175.800 -0.047 0.000 1.120 24 F CA -0.222 57.753 58.000 -0.041 0.000 1.102 24 F CB 0.901 39.869 39.000 -0.054 0.000 1.183 24 F HN 0.328 nan 8.300 nan 0.000 0.476 25 T N 2.953 117.264 114.554 -0.405 0.000 3.060 25 T HA 0.126 4.477 4.350 0.001 0.000 0.249 25 T C 0.594 175.097 174.700 -0.328 0.000 1.079 25 T CA -0.205 61.735 62.100 -0.266 0.000 1.013 25 T CB -0.251 68.499 68.868 -0.197 0.000 0.975 25 T HN 0.357 nan 8.240 nan 0.000 0.518 26 L N 3.041 123.920 121.223 -0.573 0.000 2.601 26 L HA 0.189 4.529 4.340 0.001 0.000 0.277 26 L C 0.583 177.314 176.870 -0.231 0.000 1.219 26 L CA -0.068 54.521 54.840 -0.418 0.000 0.915 26 L CB -0.113 41.670 42.059 -0.461 0.000 1.160 26 L HN 0.225 nan 8.230 nan 0.000 0.494 27 K N 5.078 125.338 120.400 -0.233 0.000 2.441 27 K HA 0.060 4.380 4.320 0.001 0.000 0.273 27 K C 1.079 177.607 176.600 -0.120 0.000 1.090 27 K CA 0.970 57.158 56.287 -0.165 0.000 1.158 27 K CB -0.359 32.032 32.500 -0.181 0.000 0.847 27 K HN 1.023 nan 8.250 nan 0.000 0.483 28 G N 3.169 111.928 108.800 -0.069 0.000 2.168 28 G HA2 -0.287 3.673 3.960 0.001 0.000 0.257 28 G HA3 -0.287 3.673 3.960 0.001 0.000 0.257 28 G C 0.308 175.201 174.900 -0.011 0.000 0.997 28 G CA 0.267 45.342 45.100 -0.042 0.000 0.708 28 G HN 0.695 nan 8.290 nan 0.000 0.520 29 C N 0.210 119.531 119.300 0.035 0.000 2.849 29 C HA 0.605 5.065 4.460 0.001 0.000 0.271 29 C C 2.133 177.230 174.990 0.178 0.000 1.519 29 C CA -0.055 59.026 59.018 0.104 0.000 1.783 29 C CB -0.131 27.721 27.740 0.187 0.000 2.869 29 C HN 0.765 nan 8.230 nan 0.000 0.527 30 G N 0.384 109.263 108.800 0.132 0.000 3.088 30 G HA2 0.375 4.336 3.960 0.001 0.000 0.212 30 G HA3 0.375 4.336 3.960 0.001 0.000 0.212 30 G C 0.786 175.715 174.900 0.049 0.000 1.173 30 G CA 0.892 46.078 45.100 0.144 0.000 0.779 30 G HN 0.641 nan 8.290 nan 0.000 0.540 31 A N 0.348 123.175 122.820 0.012 0.000 2.806 31 A HA 0.670 4.991 4.320 0.001 0.000 0.266 31 A C -0.170 177.395 177.584 -0.032 0.000 0.926 31 A CA -0.382 51.649 52.037 -0.010 0.000 1.068 31 A CB 0.108 19.107 19.000 -0.002 0.000 1.189 31 A HN 0.186 nan 8.150 nan 0.000 0.481 32 L N -0.453 120.727 121.223 -0.071 0.000 2.319 32 L HA 0.480 4.821 4.340 0.001 0.000 0.267 32 L C -0.009 176.800 176.870 -0.103 0.000 1.011 32 L CA -1.109 53.680 54.840 -0.085 0.000 0.818 32 L CB 1.549 43.544 42.059 -0.107 0.000 1.316 32 L HN 0.340 nan 8.230 nan 0.000 0.432 33 D N -0.205 120.161 120.400 -0.056 0.000 2.378 33 D HA -0.097 4.543 4.640 0.001 0.000 0.238 33 D C 0.571 176.863 176.300 -0.013 0.000 1.180 33 D CA 0.321 54.316 54.000 -0.007 0.000 0.895 33 D CB 0.827 41.643 40.800 0.027 0.000 1.192 33 D HN 0.413 nan 8.370 nan 0.000 0.438 34 W N 2.235 123.466 121.300 -0.116 0.000 2.318 34 W HA -0.151 4.509 4.660 0.001 0.000 0.313 34 W C 2.140 178.591 176.519 -0.113 0.000 1.221 34 W CA 2.059 59.328 57.345 -0.128 0.000 1.266 34 W CB -0.550 28.861 29.460 -0.082 0.000 1.150 34 W HN 0.564 nan 8.180 nan 0.000 0.496 35 G N 0.105 109.112 108.800 0.344 0.000 2.440 35 G HA2 -0.348 3.612 3.960 0.001 0.000 0.218 35 G HA3 -0.348 3.612 3.960 0.001 0.000 0.218 35 G C 1.461 176.347 174.900 -0.024 0.000 1.154 35 G CA 1.195 46.433 45.100 0.231 0.000 0.767 35 G HN 0.392 nan 8.290 nan 0.000 0.552 36 M N -0.106 119.460 119.600 -0.056 0.000 2.156 36 M HA -0.011 4.470 4.480 0.001 0.000 0.264 36 M C 2.726 178.927 176.300 -0.166 0.000 1.067 36 M CA 1.295 56.546 55.300 -0.082 0.000 1.131 36 M CB -0.063 32.502 32.600 -0.059 0.000 1.368 36 M HN 0.241 nan 8.290 nan 0.000 0.416 37 Q N -0.978 118.622 119.800 -0.333 0.000 2.170 37 Q HA -0.173 4.167 4.340 0.001 0.000 0.203 37 Q C 2.142 177.883 176.000 -0.432 0.000 0.976 37 Q CA 1.719 57.193 55.803 -0.548 0.000 0.858 37 Q CB -0.217 27.840 28.738 -1.135 0.000 0.907 37 Q HN 0.564 nan 8.270 nan 0.000 0.433 38 S N 0.664 116.033 115.700 -0.551 0.000 2.348 38 S HA -0.145 4.326 4.470 0.001 0.000 0.221 38 S C 1.873 176.365 174.600 -0.181 0.000 1.033 38 S CA 0.976 58.870 58.200 -0.509 0.000 1.010 38 S CB 0.037 62.821 63.200 -0.693 0.000 0.891 38 S HN 0.288 nan 8.310 nan 0.000 0.442 39 R N 0.383 120.819 120.500 -0.107 0.000 2.091 39 R HA -0.006 4.335 4.340 0.001 0.000 0.238 39 R C 2.405 178.712 176.300 0.012 0.000 1.136 39 R CA 1.573 57.654 56.100 -0.032 0.000 0.959 39 R CB -0.638 29.653 30.300 -0.016 0.000 0.856 39 R HN 0.419 nan 8.270 nan 0.000 0.437 40 L N 0.272 121.525 121.223 0.050 0.000 2.083 40 L HA -0.172 4.169 4.340 0.001 0.000 0.209 40 L C 2.247 179.260 176.870 0.238 0.000 1.083 40 L CA 1.145 56.099 54.840 0.191 0.000 0.752 40 L CB -0.283 41.921 42.059 0.242 0.000 0.899 40 L HN 0.141 nan 8.230 nan 0.000 0.433 41 S N -0.748 115.050 115.700 0.164 0.000 2.453 41 S HA -0.063 4.408 4.470 0.001 0.000 0.231 41 S C 1.956 176.598 174.600 0.070 0.000 1.005 41 S CA 0.691 58.978 58.200 0.146 0.000 0.949 41 S CB -0.121 63.148 63.200 0.114 0.000 0.774 41 S HN 0.370 nan 8.310 nan 0.000 0.510 42 R N 0.446 120.963 120.500 0.028 0.000 2.115 42 R HA 0.119 4.459 4.340 0.001 0.000 0.226 42 R C 1.847 178.127 176.300 -0.034 0.000 1.100 42 R CA 0.962 57.060 56.100 -0.003 0.000 0.980 42 R CB -0.275 30.017 30.300 -0.014 0.000 0.875 42 R HN 0.414 nan 8.270 nan 0.000 0.445 43 I N -0.556 119.977 120.570 -0.061 0.000 2.385 43 I HA -0.084 4.086 4.170 0.001 0.000 0.244 43 I C 0.156 176.061 176.117 -0.353 0.000 1.089 43 I CA 0.667 61.814 61.300 -0.254 0.000 1.410 43 I CB 0.168 37.939 38.000 -0.383 0.000 1.117 43 I HN -0.098 nan 8.210 nan 0.000 0.429 44 F N 2.055 122.015 119.950 0.017 0.000 2.334 44 F HA 0.252 4.779 4.527 0.000 0.000 0.367 44 F C 0.576 176.381 175.800 0.008 0.000 1.115 44 F CA -0.987 57.021 58.000 0.013 0.000 1.116 44 F CB -0.093 38.897 39.000 -0.017 0.000 1.230 44 F HN -0.033 nan 8.300 nan 0.000 0.484 45 N N 5.683 124.486 118.700 0.172 0.000 2.236 45 N HA -0.089 4.651 4.740 0.001 0.000 0.274 45 N C -1.714 173.839 175.510 0.073 0.000 1.339 45 N CA -0.795 52.314 53.050 0.099 0.000 0.845 45 N CB 0.915 39.456 38.487 0.089 0.000 1.091 45 N HN 0.234 nan 8.380 nan 0.000 0.489 46 P HA -0.154 nan 4.420 nan 0.000 0.218 46 P C 1.056 178.336 177.300 -0.033 0.000 1.148 46 P CA 1.347 64.431 63.100 -0.027 0.000 0.822 46 P CB 0.343 32.038 31.700 -0.009 0.000 0.784 47 K N -0.642 119.758 120.400 0.000 0.000 1.973 47 K HA -0.071 4.250 4.320 0.001 0.000 0.210 47 K C 2.123 178.732 176.600 0.016 0.000 1.045 47 K CA 2.320 58.612 56.287 0.008 0.000 0.937 47 K CB -1.744 30.769 32.500 0.022 0.000 0.721 47 K HN 0.294 nan 8.250 nan 0.000 0.438 48 T N -2.609 111.979 114.554 0.056 0.000 3.067 48 T HA 0.143 4.493 4.350 0.001 0.000 0.257 48 T C 1.411 176.134 174.700 0.038 0.000 1.105 48 T CA 0.919 63.061 62.100 0.071 0.000 1.104 48 T CB 0.030 69.005 68.868 0.179 0.000 0.925 48 T HN 0.416 nan 8.240 nan 0.000 0.498 49 G N 1.342 110.167 108.800 0.041 0.000 2.153 49 G HA2 -0.254 3.706 3.960 0.001 0.000 0.252 49 G HA3 -0.254 3.706 3.960 0.001 0.000 0.252 49 G C -0.052 174.910 174.900 0.104 0.000 0.994 49 G CA 0.667 45.773 45.100 0.010 0.000 0.698 49 G HN 0.728 nan 8.290 nan 0.000 0.521 50 K N -1.257 119.248 120.400 0.174 0.000 2.331 50 K HA 0.829 5.150 4.320 0.001 0.000 0.238 50 K C -0.573 176.142 176.600 0.191 0.000 1.058 50 K CA -0.431 55.952 56.287 0.159 0.000 0.871 50 K CB 2.098 34.523 32.500 -0.125 0.000 1.292 50 K HN 0.124 nan 8.250 nan 0.000 0.470 51 T N 0.002 114.568 114.554 0.020 0.000 3.041 51 T HA 0.332 4.683 4.350 0.001 0.000 0.321 51 T C -1.774 172.884 174.700 -0.070 0.000 1.184 51 T CA -0.614 61.459 62.100 -0.044 0.000 1.050 51 T CB 1.228 69.885 68.868 -0.352 0.000 1.159 51 T HN 0.182 nan 8.240 nan 0.000 0.469 52 V N 6.191 126.128 119.914 0.038 0.000 2.318 52 V HA 0.487 4.608 4.120 0.001 0.000 0.271 52 V C 0.195 176.314 176.094 0.041 0.000 1.030 52 V CA -0.572 61.749 62.300 0.034 0.000 0.844 52 V CB 0.987 32.870 31.823 0.100 0.000 1.015 52 V HN 0.886 nan 8.190 nan 0.000 0.460 53 M N 5.788 125.398 119.600 0.018 0.000 2.149 53 M HA 0.525 5.006 4.480 0.001 0.000 0.342 53 M C -1.091 175.272 176.300 0.105 0.000 1.068 53 M CA -0.958 54.361 55.300 0.030 0.000 0.991 53 M CB 1.448 34.030 32.600 -0.031 0.000 1.596 53 M HN 0.578 nan 8.290 nan 0.000 0.439 54 L N 5.777 127.110 121.223 0.182 0.000 2.261 54 L HA 0.629 4.970 4.340 0.001 0.000 0.289 54 L C -0.765 176.347 176.870 0.404 0.000 1.059 54 L CA 0.138 55.164 54.840 0.309 0.000 0.816 54 L CB 0.732 43.023 42.059 0.387 0.000 1.191 54 L HN 0.729 nan 8.230 nan 0.000 0.431 55 A N 5.718 128.777 122.820 0.399 0.000 2.260 55 A HA 0.637 4.958 4.320 0.001 0.000 0.314 55 A C -0.534 177.440 177.584 0.651 0.000 1.257 55 A CA -0.486 51.751 52.037 0.334 0.000 0.871 55 A CB -0.105 19.017 19.000 0.204 0.000 1.166 55 A HN 0.800 nan 8.150 nan 0.000 0.522 56 F N 1.211 121.357 119.950 0.326 0.000 2.619 56 F HA 0.305 4.832 4.527 0.000 0.000 0.382 56 F C 0.275 176.251 175.800 0.293 0.000 1.466 56 F CA -0.860 57.355 58.000 0.359 0.000 1.137 56 F CB 0.528 39.623 39.000 0.158 0.000 1.205 56 F HN 0.420 nan 8.300 nan 0.000 0.525 57 D N -1.093 119.399 120.400 0.153 0.000 2.349 57 D HA -0.084 4.556 4.640 0.001 0.000 0.214 57 D C 1.379 177.850 176.300 0.285 0.000 1.063 57 D CA 0.226 54.294 54.000 0.114 0.000 0.847 57 D CB -0.781 40.026 40.800 0.010 0.000 0.933 57 D HN 0.523 nan 8.370 nan 0.000 0.513 58 H N 1.158 120.346 119.070 0.196 0.000 2.431 58 H HA -0.115 4.442 4.556 0.001 0.000 0.297 58 H C 2.075 177.306 175.328 -0.161 0.000 1.115 58 H CA 1.478 57.554 56.048 0.047 0.000 1.277 58 H CB -0.356 29.438 29.762 0.053 0.000 1.372 58 H HN 0.371 nan 8.280 nan 0.000 0.516 59 G N 1.100 109.959 108.800 0.098 0.000 2.535 59 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 59 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 59 G C 1.466 176.375 174.900 0.016 0.000 1.122 59 G CA 0.627 45.726 45.100 -0.002 0.000 0.769 59 G HN 0.670 nan 8.290 nan 0.000 0.549 60 Y N 0.471 120.811 120.300 0.068 0.000 2.403 60 Y HA 0.088 4.639 4.550 0.001 0.000 0.291 60 Y C 1.700 177.737 175.900 0.228 0.000 1.143 60 Y CA 0.965 59.150 58.100 0.140 0.000 1.257 60 Y CB -0.430 38.128 38.460 0.164 0.000 0.984 60 Y HN 0.283 nan 8.280 nan 0.000 0.550 61 F N -1.673 118.034 119.950 -0.405 0.000 2.915 61 F HA 0.430 4.957 4.527 0.001 0.000 0.347 61 F C 1.071 176.777 175.800 -0.157 0.000 1.104 61 F CA -0.494 57.336 58.000 -0.283 0.000 1.126 61 F CB -0.104 38.637 39.000 -0.431 0.000 1.145 61 F HN -0.047 nan 8.300 nan 0.000 0.541 62 Q N 1.487 120.861 119.800 -0.710 0.000 2.246 62 Q HA 0.426 4.767 4.340 0.001 0.000 0.222 62 Q C 1.236 177.107 176.000 -0.215 0.000 0.851 62 Q CA 0.209 55.708 55.803 -0.506 0.000 0.945 62 Q CB 1.259 29.618 28.738 -0.631 0.000 1.122 62 Q HN 0.579 nan 8.270 nan 0.000 0.508 63 G N 2.338 111.053 108.800 -0.140 0.000 2.601 63 G HA2 -0.241 3.720 3.960 0.001 0.000 0.252 63 G HA3 -0.241 3.720 3.960 0.001 0.000 0.252 63 G C -2.520 172.342 174.900 -0.063 0.000 1.294 63 G CA -0.770 44.290 45.100 -0.066 0.000 0.912 63 G HN 0.115 nan 8.290 nan 0.000 0.574 64 P HA 0.334 nan 4.420 nan 0.000 0.256 64 P C 0.382 177.649 177.300 -0.056 0.000 1.688 64 P CA 0.497 63.571 63.100 -0.043 0.000 1.162 64 P CB 0.452 32.134 31.700 -0.031 0.000 1.870 65 T N 2.286 116.797 114.554 -0.071 0.000 2.898 65 T HA 0.104 4.455 4.350 0.001 0.000 0.301 65 T C 0.267 174.933 174.700 -0.058 0.000 1.049 65 T CA 0.006 62.066 62.100 -0.067 0.000 1.095 65 T CB -0.043 68.781 68.868 -0.073 0.000 0.976 65 T HN 0.162 nan 8.240 nan 0.000 0.539 66 T N 3.510 118.054 114.554 -0.018 0.000 2.871 66 T HA 0.405 4.755 4.350 0.001 0.000 0.296 66 T C 1.451 176.173 174.700 0.037 0.000 0.998 66 T CA 0.833 62.937 62.100 0.006 0.000 1.162 66 T CB 0.056 68.941 68.868 0.028 0.000 0.947 66 T HN 1.101 nan 8.240 nan 0.000 0.536 67 G N 2.734 111.533 108.800 -0.001 0.000 2.234 67 G HA2 -0.215 3.745 3.960 0.001 0.000 0.235 67 G HA3 -0.215 3.745 3.960 0.001 0.000 0.235 67 G C 0.510 175.257 174.900 -0.255 0.000 0.997 67 G CA -0.038 45.061 45.100 -0.002 0.000 0.623 67 G HN 0.663 nan 8.290 nan 0.000 0.514 68 L N 0.448 121.494 121.223 -0.296 0.000 3.066 68 L HA 0.380 4.720 4.340 0.001 0.000 0.265 68 L C 1.754 178.533 176.870 -0.151 0.000 1.232 68 L CA -0.066 54.581 54.840 -0.321 0.000 1.031 68 L CB 0.594 42.428 42.059 -0.375 0.000 1.379 68 L HN 0.098 nan 8.230 nan 0.000 0.563 69 E N 0.733 120.867 120.200 -0.110 0.000 2.077 69 E HA -0.038 4.312 4.350 0.001 0.000 0.193 69 E C 0.561 177.126 176.600 -0.058 0.000 0.989 69 E CA 1.026 57.386 56.400 -0.066 0.000 0.800 69 E CB 0.192 29.862 29.700 -0.049 0.000 0.746 69 E HN 0.124 nan 8.360 nan 0.000 0.452 70 R N 0.895 121.350 120.500 -0.075 0.000 2.564 70 R HA 0.206 4.546 4.340 0.001 0.000 0.282 70 R C 0.436 176.681 176.300 -0.091 0.000 1.573 70 R CA -0.192 55.870 56.100 -0.063 0.000 1.588 70 R CB 0.401 30.669 30.300 -0.053 0.000 1.154 70 R HN 0.114 nan 8.270 nan 0.000 0.606 71 I N 1.396 121.917 120.570 -0.081 0.000 2.194 71 I HA -0.334 3.836 4.170 0.001 0.000 0.246 71 I C 1.923 177.975 176.117 -0.109 0.000 1.093 71 I CA 1.754 62.987 61.300 -0.111 0.000 1.355 71 I CB -0.599 37.405 38.000 0.007 0.000 1.046 71 I HN 0.438 nan 8.210 nan 0.000 0.413 72 D N 0.603 120.978 120.400 -0.042 0.000 2.218 72 D HA -0.179 4.461 4.640 0.001 0.000 0.204 72 D C 2.029 178.286 176.300 -0.072 0.000 0.976 72 D CA 1.272 55.257 54.000 -0.025 0.000 0.853 72 D CB -0.275 40.528 40.800 0.006 0.000 0.939 72 D HN 0.411 nan 8.370 nan 0.000 0.481 73 I N -0.149 120.367 120.570 -0.091 0.000 2.899 73 I HA -0.046 4.124 4.170 0.001 0.000 0.257 73 I C 1.774 177.811 176.117 -0.133 0.000 1.115 73 I CA 0.118 61.361 61.300 -0.094 0.000 1.451 73 I CB -0.012 37.948 38.000 -0.066 0.000 1.251 73 I HN -0.180 nan 8.210 nan 0.000 0.456 74 N N 0.940 119.554 118.700 -0.144 0.000 2.207 74 N HA -0.001 4.739 4.740 0.001 0.000 0.182 74 N C 1.671 177.046 175.510 -0.226 0.000 1.020 74 N CA 1.225 54.186 53.050 -0.149 0.000 0.858 74 N CB 0.060 38.475 38.487 -0.120 0.000 0.991 74 N HN 0.176 nan 8.380 nan 0.000 0.427 75 I N 0.631 121.000 120.570 -0.335 0.000 2.852 75 I HA 0.137 4.307 4.170 0.001 0.000 0.264 75 I C 2.141 177.684 176.117 -0.957 0.000 1.179 75 I CA 0.186 61.164 61.300 -0.536 0.000 1.480 75 I CB -1.518 36.103 38.000 -0.631 0.000 1.111 75 I HN -0.057 nan 8.210 nan 0.000 0.441 76 A N 2.522 124.857 122.820 -0.808 0.000 1.884 76 A HA -0.160 4.161 4.320 0.001 0.000 0.219 76 A C -0.116 177.001 177.584 -0.778 0.000 1.197 76 A CA 2.046 53.511 52.037 -0.953 0.000 0.637 76 A CB -2.170 16.648 19.000 -0.303 0.000 0.827 76 A HN 0.300 nan 8.150 nan 0.000 0.450 77 P HA 0.004 nan 4.420 nan 0.000 0.239 77 P C 0.912 178.151 177.300 -0.101 0.000 1.184 77 P CA 0.621 63.610 63.100 -0.184 0.000 0.760 77 P CB -0.026 31.613 31.700 -0.103 0.000 0.884 78 L N -3.409 117.660 121.223 -0.258 0.000 2.463 78 L HA 0.074 4.414 4.340 0.001 0.000 0.219 78 L C 1.828 178.753 176.870 0.091 0.000 1.088 78 L CA 0.281 55.105 54.840 -0.026 0.000 0.849 78 L CB -0.635 41.378 42.059 -0.077 0.000 1.012 78 L HN -0.104 nan 8.230 nan 0.000 0.468 79 F N 1.715 121.684 119.950 0.032 0.000 2.065 79 F HA -0.274 4.253 4.527 0.001 0.000 0.298 79 F C 2.606 178.412 175.800 0.011 0.000 1.112 79 F CA 1.618 59.636 58.000 0.029 0.000 1.212 79 F CB -1.093 37.913 39.000 0.010 0.000 0.975 79 F HN 0.277 nan 8.300 nan 0.000 0.476 80 E N -0.675 119.597 120.200 0.119 0.000 2.209 80 E HA -0.236 4.115 4.350 0.001 0.000 0.196 80 E C 1.320 177.832 176.600 -0.147 0.000 0.993 80 E CA 1.805 58.160 56.400 -0.074 0.000 0.819 80 E CB -0.831 28.732 29.700 -0.228 0.000 0.745 80 E HN 0.529 nan 8.360 nan 0.000 0.477 81 H N 0.562 119.689 119.070 0.095 0.000 2.533 81 H HA 0.414 4.971 4.556 0.001 0.000 0.271 81 H C 0.273 175.661 175.328 0.100 0.000 1.000 81 H CA 0.536 56.634 56.048 0.084 0.000 1.149 81 H CB 0.255 30.059 29.762 0.070 0.000 1.375 81 H HN 0.224 nan 8.280 nan 0.000 0.582 82 A N 0.542 123.476 122.820 0.190 0.000 2.340 82 A HA 0.274 4.594 4.320 0.001 0.000 0.331 82 A C 0.378 178.030 177.584 0.113 0.000 1.140 82 A CA -0.705 51.434 52.037 0.171 0.000 0.801 82 A CB 1.340 20.471 19.000 0.217 0.000 1.234 82 A HN -0.023 nan 8.150 nan 0.000 0.469 83 D N -0.152 120.304 120.400 0.093 0.000 2.103 83 D HA 0.053 4.693 4.640 0.001 0.000 0.199 83 D C 0.601 176.911 176.300 0.018 0.000 0.978 83 D CA 2.059 56.086 54.000 0.046 0.000 0.829 83 D CB 0.171 41.003 40.800 0.053 0.000 0.981 83 D HN 0.406 nan 8.370 nan 0.000 0.464 84 V N 0.190 120.117 119.914 0.021 0.000 2.971 84 V HA 0.385 4.505 4.120 0.001 0.000 0.309 84 V C -1.636 174.486 176.094 0.047 0.000 1.130 84 V CA -0.914 61.384 62.300 -0.003 0.000 0.964 84 V CB 2.023 33.802 31.823 -0.074 0.000 1.029 84 V HN -0.075 nan 8.190 nan 0.000 0.427 85 L N 5.992 127.236 121.223 0.035 0.000 2.325 85 L HA 0.654 4.994 4.340 0.001 0.000 0.279 85 L C -0.194 176.633 176.870 -0.073 0.000 1.054 85 L CA -0.446 54.447 54.840 0.090 0.000 0.804 85 L CB 1.646 43.755 42.059 0.083 0.000 1.200 85 L HN 0.785 nan 8.230 nan 0.000 0.436 86 M N 4.882 124.379 119.600 -0.172 0.000 2.190 86 M HA 0.627 5.107 4.480 0.001 0.000 0.312 86 M C -0.798 175.135 176.300 -0.612 0.000 0.990 86 M CA -0.169 54.956 55.300 -0.292 0.000 0.927 86 M CB 1.344 33.847 32.600 -0.161 0.000 1.571 86 M HN 0.945 nan 8.290 nan 0.000 0.427 87 C N 0.184 119.185 119.300 -0.498 0.000 3.266 87 C HA 0.856 5.317 4.460 0.001 0.000 0.369 87 C C 0.191 175.038 174.990 -0.239 0.000 1.580 87 C CA -0.094 58.618 59.018 -0.511 0.000 1.165 87 C CB 1.197 28.434 27.740 -0.837 0.000 1.835 87 C HN 0.976 nan 8.230 nan 0.000 0.433 88 T N -1.224 113.249 114.554 -0.136 0.000 2.881 88 T HA 0.484 4.835 4.350 0.001 0.000 0.278 88 T C 1.071 175.739 174.700 -0.053 0.000 0.982 88 T CA 0.044 62.099 62.100 -0.074 0.000 0.989 88 T CB 0.934 69.801 68.868 -0.001 0.000 1.058 88 T HN 1.143 nan 8.240 nan 0.000 0.529 89 R N 0.324 120.799 120.500 -0.041 0.000 2.148 89 R HA 0.104 4.444 4.340 0.001 0.000 0.227 89 R C 2.234 178.533 176.300 -0.001 0.000 1.103 89 R CA 1.189 57.273 56.100 -0.027 0.000 0.983 89 R CB -1.197 29.087 30.300 -0.026 0.000 0.874 89 R HN 0.696 nan 8.270 nan 0.000 0.451 90 G N 2.179 110.987 108.800 0.013 0.000 2.453 90 G HA2 -0.176 3.784 3.960 0.001 0.000 0.215 90 G HA3 -0.176 3.784 3.960 0.001 0.000 0.215 90 G C 1.454 176.382 174.900 0.045 0.000 1.201 90 G CA 0.724 45.842 45.100 0.031 0.000 0.784 90 G HN 0.140 nan 8.290 nan 0.000 0.545 91 I N 0.495 121.102 120.570 0.062 0.000 2.226 91 I HA -0.067 4.104 4.170 0.001 0.000 0.245 91 I C 2.696 178.871 176.117 0.097 0.000 1.100 91 I CA 0.657 62.020 61.300 0.105 0.000 1.374 91 I CB -1.024 37.076 38.000 0.167 0.000 1.057 91 I HN 0.117 nan 8.210 nan 0.000 0.413 92 L N 1.121 122.373 121.223 0.049 0.000 1.971 92 L HA -0.218 4.122 4.340 0.001 0.000 0.215 92 L C 2.774 179.657 176.870 0.021 0.000 1.072 92 L CA 1.954 56.806 54.840 0.020 0.000 0.758 92 L CB -0.601 41.443 42.059 -0.025 0.000 0.889 92 L HN 0.118 nan 8.230 nan 0.000 0.433 93 R N -0.923 119.588 120.500 0.018 0.000 2.096 93 R HA -0.115 4.225 4.340 0.001 0.000 0.235 93 R C 2.353 178.670 176.300 0.029 0.000 1.127 93 R CA 1.558 57.669 56.100 0.017 0.000 0.968 93 R CB -0.435 29.873 30.300 0.012 0.000 0.861 93 R HN 0.663 nan 8.270 nan 0.000 0.440 94 S N -0.089 115.636 115.700 0.041 0.000 2.377 94 S HA -0.060 4.410 4.470 0.001 0.000 0.223 94 S C 1.915 176.549 174.600 0.056 0.000 1.030 94 S CA 1.029 59.256 58.200 0.045 0.000 0.970 94 S CB 0.025 63.253 63.200 0.047 0.000 0.830 94 S HN 0.254 nan 8.310 nan 0.000 0.473 95 V N -2.004 117.958 119.914 0.081 0.000 3.411 95 V HA 0.520 4.641 4.120 0.001 0.000 0.287 95 V C 0.077 176.259 176.094 0.147 0.000 1.543 95 V CA -0.505 61.856 62.300 0.102 0.000 1.028 95 V CB 0.208 32.094 31.823 0.104 0.000 0.840 95 V HN 0.238 nan 8.190 nan 0.000 0.435 96 V N 4.191 124.176 119.914 0.118 0.000 2.389 96 V HA 0.406 4.526 4.120 0.001 0.000 0.264 96 V C -2.241 173.866 176.094 0.022 0.000 1.049 96 V CA -1.307 61.023 62.300 0.051 0.000 0.932 96 V CB 0.671 32.445 31.823 -0.082 0.000 1.011 96 V HN 0.375 nan 8.190 nan 0.000 0.475 97 P HA 0.223 nan 4.420 nan 0.000 0.271 97 P C -2.079 175.222 177.300 0.001 0.000 1.220 97 P CA -1.505 61.620 63.100 0.042 0.000 0.768 97 P CB 0.394 32.138 31.700 0.074 0.000 0.848 98 P HA -0.197 nan 4.420 nan 0.000 0.217 98 P C 1.109 178.405 177.300 -0.008 0.000 1.148 98 P CA 1.502 64.594 63.100 -0.013 0.000 0.828 98 P CB -0.315 31.382 31.700 -0.005 0.000 0.783 99 A N -1.075 121.749 122.820 0.007 0.000 2.216 99 A HA -0.109 4.211 4.320 0.001 0.000 0.214 99 A C 1.986 179.579 177.584 0.016 0.000 1.160 99 A CA 1.520 53.564 52.037 0.012 0.000 0.725 99 A CB -1.704 17.307 19.000 0.018 0.000 0.784 99 A HN 0.160 nan 8.150 nan 0.000 0.472 100 T N 0.541 115.103 114.554 0.013 0.000 2.897 100 T HA -0.149 4.201 4.350 0.001 0.000 0.271 100 T C 1.062 175.765 174.700 0.004 0.000 1.084 100 T CA 1.157 63.270 62.100 0.022 0.000 1.123 100 T CB -0.472 68.376 68.868 -0.034 0.000 0.865 100 T HN 0.699 nan 8.240 nan 0.000 0.496 101 N N 1.080 119.775 118.700 -0.010 0.000 2.714 101 N HA -0.180 4.561 4.740 0.001 0.000 0.252 101 N C -0.543 174.961 175.510 -0.011 0.000 1.014 101 N CA 0.487 53.532 53.050 -0.008 0.000 0.735 101 N CB -0.672 37.816 38.487 0.001 0.000 0.924 101 N HN 0.287 nan 8.380 nan 0.000 0.540 102 R N 0.270 120.754 120.500 -0.026 0.000 2.575 102 R HA 0.589 4.929 4.340 0.001 0.000 0.293 102 R C -2.472 173.805 176.300 -0.037 0.000 0.983 102 R CA -1.894 54.193 56.100 -0.022 0.000 0.887 102 R CB 1.096 31.387 30.300 -0.016 0.000 1.184 102 R HN -0.003 nan 8.270 nan 0.000 0.445 103 P HA 0.039 nan 4.420 nan 0.000 0.266 103 P C -0.835 176.432 177.300 -0.054 0.000 1.195 103 P CA -0.298 62.778 63.100 -0.041 0.000 0.768 103 P CB 0.583 32.258 31.700 -0.042 0.000 0.838 104 V N 0.898 120.774 119.914 -0.063 0.000 2.715 104 V HA 0.659 4.780 4.120 0.001 0.000 0.310 104 V C -0.555 175.487 176.094 -0.085 0.000 1.054 104 V CA -0.927 61.324 62.300 -0.082 0.000 0.928 104 V CB 2.231 33.998 31.823 -0.092 0.000 1.007 104 V HN 0.197 nan 8.190 nan 0.000 0.437 105 V N 5.251 125.103 119.914 -0.104 0.000 2.378 105 V HA 0.441 4.561 4.120 0.001 0.000 0.288 105 V C -0.036 175.983 176.094 -0.125 0.000 1.016 105 V CA -0.439 61.799 62.300 -0.103 0.000 0.840 105 V CB 1.382 33.143 31.823 -0.102 0.000 0.994 105 V HN 0.832 nan 8.190 nan 0.000 0.431 106 L N 4.478 125.635 121.223 -0.111 0.000 2.305 106 L HA 0.507 4.847 4.340 0.001 0.000 0.281 106 L C 0.640 177.425 176.870 -0.140 0.000 1.085 106 L CA -0.632 54.134 54.840 -0.123 0.000 0.813 106 L CB 1.083 43.085 42.059 -0.096 0.000 1.157 106 L HN 0.609 nan 8.230 nan 0.000 0.436 107 R N 3.587 123.982 120.500 -0.175 0.000 2.404 107 R HA 0.145 4.486 4.340 0.001 0.000 0.315 107 R C 0.089 176.259 176.300 -0.216 0.000 1.032 107 R CA 0.379 56.338 56.100 -0.235 0.000 0.992 107 R CB 0.561 30.673 30.300 -0.313 0.000 0.959 107 R HN 0.659 nan 8.270 nan 0.000 0.428 108 A N 3.423 126.125 122.820 -0.196 0.000 2.574 108 A HA 0.293 4.613 4.320 0.001 0.000 0.283 108 A C -0.456 177.041 177.584 -0.145 0.000 1.270 108 A CA 0.126 52.078 52.037 -0.143 0.000 0.945 108 A CB -0.176 18.766 19.000 -0.097 0.000 1.127 108 A HN 0.784 nan 8.150 nan 0.000 0.522 109 S N -2.095 113.469 115.700 -0.228 0.000 2.661 109 S HA 0.954 5.424 4.470 0.001 0.000 0.285 109 S C 0.005 174.494 174.600 -0.185 0.000 1.138 109 S CA -0.189 57.914 58.200 -0.160 0.000 0.855 109 S CB 1.821 64.956 63.200 -0.108 0.000 1.136 109 S HN 1.606 nan 8.310 nan 0.000 0.484 110 G N -0.538 108.274 108.800 0.019 0.000 2.399 110 G HA2 0.598 4.558 3.960 0.001 0.000 0.256 110 G HA3 0.598 4.558 3.960 0.001 0.000 0.256 110 G C 0.060 175.039 174.900 0.131 0.000 1.236 110 G CA 0.406 45.625 45.100 0.199 0.000 0.914 110 G HN 2.172 nan 8.290 nan 0.000 0.482 111 A N -1.006 121.893 122.820 0.132 0.000 2.952 111 A HA -0.087 4.233 4.320 0.001 0.000 0.252 111 A C 0.497 178.100 177.584 0.031 0.000 1.323 111 A CA 2.103 54.177 52.037 0.062 0.000 0.957 111 A CB -2.498 16.512 19.000 0.017 0.000 1.130 111 A HN 2.485 nan 8.150 nan 0.000 0.799 112 N N -0.143 118.599 118.700 0.070 0.000 2.531 112 N HA 0.828 5.568 4.740 0.001 0.000 0.290 112 N C -0.376 175.194 175.510 0.101 0.000 1.257 112 N CA 0.137 53.196 53.050 0.016 0.000 0.863 112 N CB 1.596 40.037 38.487 -0.077 0.000 1.320 112 N HN 1.302 nan 8.380 nan 0.000 0.538 113 S N -2.000 113.760 115.700 0.099 0.000 2.615 113 S HA 0.330 4.800 4.470 0.001 0.000 0.269 113 S C 0.853 175.569 174.600 0.193 0.000 1.161 113 S CA -0.836 57.470 58.200 0.176 0.000 0.817 113 S CB 0.101 63.358 63.200 0.095 0.000 1.131 113 S HN 0.649 nan 8.310 nan 0.000 0.467 114 I N -0.796 119.888 120.570 0.190 0.000 3.083 114 I HA 0.146 4.317 4.170 0.001 0.000 0.273 114 I C 1.031 177.196 176.117 0.080 0.000 1.297 114 I CA 0.849 62.237 61.300 0.146 0.000 1.452 114 I CB -0.604 37.443 38.000 0.079 0.000 1.078 114 I HN 0.527 nan 8.210 nan 0.000 0.484 115 L N 0.994 122.254 121.223 0.061 0.000 2.592 115 L HA 0.409 4.749 4.340 0.001 0.000 0.227 115 L C 1.134 178.024 176.870 0.033 0.000 1.127 115 L CA 0.086 54.950 54.840 0.040 0.000 0.884 115 L CB -0.208 41.869 42.059 0.030 0.000 1.065 115 L HN 0.447 nan 8.230 nan 0.000 0.457 116 A N -0.444 122.396 122.820 0.034 0.000 2.701 116 A HA 0.458 4.778 4.320 0.001 0.000 0.290 116 A C -0.879 176.710 177.584 0.007 0.000 1.267 116 A CA -0.460 51.588 52.037 0.019 0.000 0.709 116 A CB 0.616 19.620 19.000 0.006 0.000 1.352 116 A HN 0.008 nan 8.150 nan 0.000 0.519 117 E N 0.044 120.244 120.200 0.000 0.000 2.406 117 E HA 0.155 4.506 4.350 0.001 0.000 0.258 117 E C 0.621 177.159 176.600 -0.103 0.000 1.043 117 E CA -0.058 56.337 56.400 -0.008 0.000 0.929 117 E CB 0.365 30.121 29.700 0.094 0.000 0.969 117 E HN 0.606 nan 8.360 nan 0.000 0.462 118 L N 4.057 125.202 121.223 -0.131 0.000 2.079 118 L HA -0.157 4.184 4.340 0.001 0.000 0.210 118 L C 1.775 178.325 176.870 -0.533 0.000 1.081 118 L CA 2.364 57.055 54.840 -0.248 0.000 0.752 118 L CB -0.477 41.482 42.059 -0.167 0.000 0.896 118 L HN 0.663 nan 8.230 nan 0.000 0.433 119 S N -1.335 113.972 115.700 -0.654 0.000 2.650 119 S HA 0.006 4.476 4.470 0.001 0.000 0.219 119 S C 1.082 175.404 174.600 -0.463 0.000 0.960 119 S CA 0.061 57.581 58.200 -1.133 0.000 0.925 119 S CB -0.980 61.786 63.200 -0.722 0.000 0.775 119 S HN 0.518 nan 8.310 nan 0.000 0.525 120 N N 2.874 121.313 118.700 -0.436 0.000 3.245 120 N HA 0.168 4.908 4.740 0.001 0.000 0.296 120 N C -0.810 174.500 175.510 -0.334 0.000 1.254 120 N CA -0.054 52.594 53.050 -0.670 0.000 1.190 120 N CB -0.184 37.792 38.487 -0.851 0.000 1.460 120 N HN 0.549 nan 8.380 nan 0.000 0.538 121 E N 0.058 120.170 120.200 -0.145 0.000 2.214 121 E HA 0.642 4.992 4.350 0.001 0.000 0.274 121 E C -0.745 175.848 176.600 -0.012 0.000 0.977 121 E CA -0.876 55.517 56.400 -0.011 0.000 0.827 121 E CB 1.583 31.361 29.700 0.130 0.000 1.130 121 E HN 0.435 nan 8.360 nan 0.000 0.394 122 A N 1.845 124.662 122.820 -0.005 0.000 2.346 122 A HA 0.524 4.845 4.320 0.001 0.000 0.313 122 A C -0.529 177.052 177.584 -0.006 0.000 1.140 122 A CA -0.695 51.339 52.037 -0.005 0.000 0.826 122 A CB 1.055 20.049 19.000 -0.010 0.000 1.332 122 A HN 0.395 nan 8.150 nan 0.000 0.457 123 V N 0.801 120.708 119.914 -0.011 0.000 2.585 123 V HA 0.318 4.439 4.120 0.001 0.000 0.296 123 V C 1.269 177.349 176.094 -0.024 0.000 1.035 123 V CA 1.000 63.285 62.300 -0.025 0.000 1.084 123 V CB 0.946 32.755 31.823 -0.024 0.000 0.953 123 V HN 1.133 nan 8.190 nan 0.000 0.483 124 A N 5.442 128.238 122.820 -0.041 0.000 2.390 124 A HA 0.597 4.917 4.320 0.001 0.000 0.232 124 A C 0.134 177.699 177.584 -0.032 0.000 1.233 124 A CA 0.228 52.245 52.037 -0.033 0.000 0.907 124 A CB -0.012 18.959 19.000 -0.049 0.000 0.967 124 A HN 0.972 nan 8.150 nan 0.000 0.512 125 L N -3.037 118.164 121.223 -0.037 0.000 2.545 125 L HA 0.656 4.996 4.340 0.001 0.000 0.258 125 L C -0.388 176.465 176.870 -0.028 0.000 0.942 125 L CA -0.706 54.115 54.840 -0.031 0.000 0.855 125 L CB 0.900 42.936 42.059 -0.039 0.000 1.374 125 L HN 0.093 nan 8.230 nan 0.000 0.411 126 S N 1.939 117.626 115.700 -0.020 0.000 2.585 126 S HA 0.365 4.835 4.470 0.001 0.000 0.273 126 S C 1.075 175.663 174.600 -0.019 0.000 1.339 126 S CA -0.020 58.170 58.200 -0.017 0.000 1.028 126 S CB 0.914 64.107 63.200 -0.012 0.000 0.906 126 S HN 0.939 nan 8.310 nan 0.000 0.528 127 M N 1.646 121.235 119.600 -0.018 0.000 2.159 127 M HA -0.065 4.416 4.480 0.001 0.000 0.263 127 M C 1.502 177.793 176.300 -0.014 0.000 1.063 127 M CA 2.075 57.364 55.300 -0.018 0.000 1.110 127 M CB -1.375 31.216 32.600 -0.015 0.000 1.374 127 M HN 0.987 nan 8.290 nan 0.000 0.411 128 D N -0.213 120.180 120.400 -0.011 0.000 2.160 128 D HA -0.276 4.364 4.640 0.001 0.000 0.189 128 D C 1.607 177.901 176.300 -0.010 0.000 1.003 128 D CA 2.241 56.236 54.000 -0.009 0.000 0.846 128 D CB -0.376 40.419 40.800 -0.007 0.000 0.949 128 D HN 0.545 nan 8.370 nan 0.000 0.446 129 D N -1.342 119.051 120.400 -0.012 0.000 2.224 129 D HA 0.058 4.698 4.640 0.001 0.000 0.205 129 D C 1.871 178.160 176.300 -0.018 0.000 0.965 129 D CA 1.161 55.153 54.000 -0.014 0.000 0.852 129 D CB -0.294 40.498 40.800 -0.014 0.000 0.947 129 D HN 0.302 nan 8.370 nan 0.000 0.494 130 A N -0.227 122.581 122.820 -0.022 0.000 1.902 130 A HA -0.115 4.205 4.320 0.001 0.000 0.217 130 A C 2.434 180.006 177.584 -0.020 0.000 1.181 130 A CA 1.388 53.409 52.037 -0.026 0.000 0.623 130 A CB -0.757 18.225 19.000 -0.030 0.000 0.818 130 A HN 0.181 nan 8.150 nan 0.000 0.443 131 V N -0.011 119.895 119.914 -0.014 0.000 2.343 131 V HA -0.243 3.878 4.120 0.001 0.000 0.247 131 V C 2.621 178.711 176.094 -0.007 0.000 1.051 131 V CA 2.208 64.503 62.300 -0.008 0.000 1.036 131 V CB -0.804 31.016 31.823 -0.004 0.000 0.654 131 V HN 0.663 nan 8.190 nan 0.000 0.451 132 R N -0.173 120.321 120.500 -0.008 0.000 2.105 132 R HA -0.131 4.209 4.340 0.001 0.000 0.239 132 R C 1.899 178.193 176.300 -0.009 0.000 1.135 132 R CA 1.525 57.621 56.100 -0.007 0.000 0.967 132 R CB -0.200 30.096 30.300 -0.007 0.000 0.861 132 R HN 0.457 nan 8.270 nan 0.000 0.442 133 L N 0.780 121.994 121.223 -0.014 0.000 2.612 133 L HA 0.063 4.403 4.340 0.001 0.000 0.230 133 L C 0.242 177.100 176.870 -0.020 0.000 1.140 133 L CA -0.123 54.706 54.840 -0.019 0.000 0.896 133 L CB -0.184 41.859 42.059 -0.026 0.000 1.065 133 L HN 0.314 nan 8.230 nan 0.000 0.447 134 N N 0.257 118.949 118.700 -0.014 0.000 2.740 134 N HA -0.186 4.554 4.740 0.001 0.000 0.248 134 N C -0.169 175.331 175.510 -0.018 0.000 1.062 134 N CA 0.544 53.588 53.050 -0.010 0.000 0.704 134 N CB -0.997 37.485 38.487 -0.008 0.000 0.968 134 N HN 0.180 nan 8.380 nan 0.000 0.547 135 S N -0.631 115.055 115.700 -0.023 0.000 2.579 135 S HA 0.133 4.604 4.470 0.001 0.000 0.275 135 S C 1.490 176.075 174.600 -0.026 0.000 1.345 135 S CA -0.151 58.029 58.200 -0.033 0.000 1.031 135 S CB 1.078 64.255 63.200 -0.039 0.000 0.892 135 S HN 0.497 nan 8.310 nan 0.000 0.529 136 C N 1.551 120.830 119.300 -0.034 0.000 2.551 136 C HA 0.577 5.037 4.460 0.001 0.000 0.277 136 C C 1.195 176.170 174.990 -0.025 0.000 1.349 136 C CA 0.200 59.202 59.018 -0.028 0.000 1.750 136 C CB -1.210 26.507 27.740 -0.039 0.000 2.058 136 C HN 0.891 nan 8.230 nan 0.000 0.518 137 A N -0.222 122.576 122.820 -0.037 0.000 2.610 137 A HA 0.659 4.979 4.320 0.001 0.000 0.291 137 A C -1.067 176.488 177.584 -0.048 0.000 1.086 137 A CA -0.199 51.818 52.037 -0.033 0.000 0.677 137 A CB 0.677 19.662 19.000 -0.024 0.000 1.278 137 A HN 0.578 nan 8.150 nan 0.000 0.414 138 V N -1.867 118.020 119.914 -0.046 0.000 2.667 138 V HA 0.987 5.107 4.120 0.001 0.000 0.308 138 V C 0.063 176.117 176.094 -0.066 0.000 1.048 138 V CA -0.236 62.027 62.300 -0.061 0.000 0.928 138 V CB 1.137 32.928 31.823 -0.054 0.000 1.004 138 V HN 2.230 nan 8.190 nan 0.000 0.444 139 A N 2.640 125.406 122.820 -0.090 0.000 2.393 139 A HA 1.054 5.375 4.320 0.001 0.000 0.306 139 A C -0.231 177.282 177.584 -0.117 0.000 1.050 139 A CA -0.147 51.833 52.037 -0.095 0.000 0.724 139 A CB 1.665 20.604 19.000 -0.102 0.000 1.248 139 A HN 2.378 nan 8.150 nan 0.000 0.424 140 A N 1.352 124.111 122.820 -0.102 0.000 2.556 140 A HA 0.754 5.075 4.320 0.001 0.000 0.294 140 A C -1.151 176.371 177.584 -0.104 0.000 1.091 140 A CA -0.625 51.348 52.037 -0.106 0.000 0.704 140 A CB 1.193 20.146 19.000 -0.078 0.000 1.300 140 A HN 0.711 nan 8.150 nan 0.000 0.406 141 Q N 0.257 119.989 119.800 -0.113 0.000 2.259 141 Q HA 0.454 4.794 4.340 0.001 0.000 0.249 141 Q C -0.739 175.118 176.000 -0.238 0.000 0.914 141 Q CA -0.369 55.297 55.803 -0.228 0.000 0.904 141 Q CB 1.996 30.521 28.738 -0.356 0.000 1.213 141 Q HN 0.702 nan 8.270 nan 0.000 0.428 142 V N 3.709 123.456 119.914 -0.279 0.000 2.448 142 V HA 0.344 4.464 4.120 0.001 0.000 0.295 142 V C -1.545 174.408 176.094 -0.236 0.000 1.025 142 V CA -0.492 61.712 62.300 -0.159 0.000 0.859 142 V CB 0.844 32.629 31.823 -0.064 0.000 0.988 142 V HN 0.690 nan 8.190 nan 0.000 0.431 143 Y N 6.982 127.340 120.300 0.095 0.000 2.806 143 Y HA 0.478 5.028 4.550 0.000 0.000 0.364 143 Y C 0.513 176.492 175.900 0.133 0.000 1.101 143 Y CA -1.026 57.151 58.100 0.127 0.000 1.256 143 Y CB 0.341 38.869 38.460 0.113 0.000 1.363 143 Y HN 0.398 nan 8.280 nan 0.000 0.592 144 I N 1.453 122.160 120.570 0.228 0.000 2.683 144 I HA 0.049 4.219 4.170 0.001 0.000 0.286 144 I C 1.415 177.697 176.117 0.275 0.000 1.175 144 I CA 0.851 62.263 61.300 0.187 0.000 1.429 144 I CB 0.060 38.090 38.000 0.050 0.000 1.371 144 I HN 0.848 nan 8.210 nan 0.000 0.569 145 G N 4.626 113.541 108.800 0.191 0.000 2.225 145 G HA2 -0.243 3.717 3.960 0.001 0.000 0.254 145 G HA3 -0.243 3.717 3.960 0.001 0.000 0.254 145 G C 0.494 175.457 174.900 0.105 0.000 0.988 145 G CA 0.328 45.518 45.100 0.150 0.000 0.625 145 G HN 0.585 nan 8.290 nan 0.000 0.527 146 S N -0.537 115.247 115.700 0.140 0.000 2.681 146 S HA 0.486 4.957 4.470 0.001 0.000 0.270 146 S C 1.196 175.818 174.600 0.037 0.000 1.209 146 S CA 0.258 58.510 58.200 0.086 0.000 0.988 146 S CB 1.803 65.067 63.200 0.106 0.000 1.006 146 S HN 0.415 nan 8.310 nan 0.000 0.558 147 E N -0.255 119.932 120.200 -0.022 0.000 2.077 147 E HA -0.167 4.184 4.350 0.001 0.000 0.193 147 E C -0.129 176.309 176.600 -0.271 0.000 0.989 147 E CA 1.314 57.617 56.400 -0.161 0.000 0.800 147 E CB -0.065 29.498 29.700 -0.229 0.000 0.746 147 E HN 0.706 nan 8.360 nan 0.000 0.452 148 Y N 0.817 121.115 120.300 -0.004 0.000 2.811 148 Y HA 0.142 4.692 4.550 0.000 0.000 0.330 148 Y C 1.494 177.455 175.900 0.101 0.000 1.081 148 Y CA -0.179 57.941 58.100 0.034 0.000 1.408 148 Y CB 0.078 38.533 38.460 -0.008 0.000 1.235 148 Y HN 0.153 nan 8.280 nan 0.000 0.529 149 E N 0.264 120.578 120.200 0.190 0.000 2.033 149 E HA -0.357 3.993 4.350 0.001 0.000 0.199 149 E C 1.754 178.470 176.600 0.193 0.000 1.011 149 E CA 1.972 58.493 56.400 0.201 0.000 0.815 149 E CB -0.088 29.702 29.700 0.150 0.000 0.755 149 E HN 0.698 nan 8.360 nan 0.000 0.451 150 H N 0.179 119.298 119.070 0.083 0.000 2.289 150 H HA -0.210 4.346 4.556 0.000 0.000 0.294 150 H C 2.194 177.575 175.328 0.088 0.000 1.095 150 H CA 2.623 58.712 56.048 0.067 0.000 1.256 150 H CB -0.255 29.532 29.762 0.042 0.000 1.359 150 H HN 0.144 nan 8.280 nan 0.000 0.487 151 Q N 0.346 120.240 119.800 0.156 0.000 2.084 151 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 151 Q C 2.636 178.670 176.000 0.057 0.000 0.978 151 Q CA 2.243 58.102 55.803 0.093 0.000 0.844 151 Q CB -0.615 28.246 28.738 0.206 0.000 0.898 151 Q HN 0.615 nan 8.270 nan 0.000 0.426 152 S N -0.578 115.201 115.700 0.130 0.000 2.382 152 S HA -0.153 4.318 4.470 0.001 0.000 0.228 152 S C 2.000 176.620 174.600 0.034 0.000 1.027 152 S CA 1.369 59.644 58.200 0.125 0.000 0.991 152 S CB -0.676 62.673 63.200 0.249 0.000 0.823 152 S HN 0.468 nan 8.310 nan 0.000 0.469 153 I N 1.744 122.316 120.570 0.004 0.000 2.315 153 I HA -0.137 4.034 4.170 0.001 0.000 0.248 153 I C 2.655 178.726 176.117 -0.078 0.000 1.117 153 I CA 1.241 62.517 61.300 -0.041 0.000 1.404 153 I CB -0.294 37.679 38.000 -0.045 0.000 1.071 153 I HN 0.278 nan 8.210 nan 0.000 0.419 154 K N 0.704 121.027 120.400 -0.128 0.000 2.097 154 K HA -0.145 4.175 4.320 0.001 0.000 0.206 154 K C 1.843 178.408 176.600 -0.058 0.000 1.049 154 K CA 1.278 57.495 56.287 -0.118 0.000 0.933 154 K CB -0.272 32.134 32.500 -0.158 0.000 0.717 154 K HN 0.308 nan 8.250 nan 0.000 0.442 155 N N 1.262 119.940 118.700 -0.036 0.000 2.104 155 N HA -0.156 4.584 4.740 0.001 0.000 0.190 155 N C 1.714 177.204 175.510 -0.032 0.000 1.024 155 N CA 1.102 54.137 53.050 -0.025 0.000 0.853 155 N CB -0.250 38.231 38.487 -0.009 0.000 1.008 155 N HN 0.099 nan 8.380 nan 0.000 0.424 156 I N 1.341 121.891 120.570 -0.035 0.000 2.179 156 I HA -0.172 3.998 4.170 0.001 0.000 0.242 156 I C 2.231 178.328 176.117 -0.034 0.000 1.088 156 I CA 0.786 62.064 61.300 -0.036 0.000 1.357 156 I CB -1.020 36.959 38.000 -0.036 0.000 1.051 156 I HN 0.083 nan 8.210 nan 0.000 0.409 157 I N 0.399 120.946 120.570 -0.038 0.000 2.264 157 I HA -0.342 3.828 4.170 0.001 0.000 0.248 157 I C 2.719 178.819 176.117 -0.028 0.000 1.111 157 I CA 1.405 62.684 61.300 -0.034 0.000 1.382 157 I CB -0.343 37.632 38.000 -0.041 0.000 1.060 157 I HN 0.375 nan 8.210 nan 0.000 0.418 158 Q N 1.156 120.939 119.800 -0.029 0.000 2.083 158 Q HA -0.168 4.172 4.340 0.001 0.000 0.198 158 Q C 2.373 178.360 176.000 -0.022 0.000 0.969 158 Q CA 1.295 57.084 55.803 -0.023 0.000 0.838 158 Q CB 0.037 28.762 28.738 -0.021 0.000 0.900 158 Q HN 0.503 nan 8.270 nan 0.000 0.436 159 L N -0.027 121.181 121.223 -0.026 0.000 2.046 159 L HA -0.166 4.174 4.340 0.001 0.000 0.208 159 L C 2.427 179.283 176.870 -0.023 0.000 1.077 159 L CA 0.734 55.558 54.840 -0.027 0.000 0.747 159 L CB -0.378 41.661 42.059 -0.033 0.000 0.896 159 L HN 0.129 nan 8.230 nan 0.000 0.432 160 V N -0.322 119.579 119.914 -0.022 0.000 2.295 160 V HA -0.293 3.827 4.120 0.001 0.000 0.246 160 V C 2.167 178.252 176.094 -0.015 0.000 1.049 160 V CA 1.876 64.165 62.300 -0.019 0.000 1.024 160 V CB -0.520 31.291 31.823 -0.019 0.000 0.648 160 V HN 0.417 nan 8.190 nan 0.000 0.447 161 D N 0.545 120.936 120.400 -0.015 0.000 2.106 161 D HA -0.192 4.448 4.640 0.001 0.000 0.191 161 D C 2.219 178.513 176.300 -0.011 0.000 0.997 161 D CA 1.959 55.952 54.000 -0.012 0.000 0.834 161 D CB -0.411 40.382 40.800 -0.012 0.000 0.956 161 D HN 0.442 nan 8.370 nan 0.000 0.448 162 A N 0.506 123.319 122.820 -0.012 0.000 1.898 162 A HA -0.011 4.310 4.320 0.001 0.000 0.216 162 A C 2.383 179.961 177.584 -0.010 0.000 1.181 162 A CA 2.115 54.146 52.037 -0.011 0.000 0.620 162 A CB -1.019 17.973 19.000 -0.013 0.000 0.819 162 A HN 0.316 nan 8.150 nan 0.000 0.442 163 G N -1.108 107.684 108.800 -0.012 0.000 2.422 163 G HA2 -0.159 3.801 3.960 0.001 0.000 0.218 163 G HA3 -0.159 3.801 3.960 0.001 0.000 0.218 163 G C 1.424 176.320 174.900 -0.007 0.000 1.140 163 G CA 1.147 46.241 45.100 -0.011 0.000 0.775 163 G HN 0.335 nan 8.290 nan 0.000 0.545 164 M N 0.515 120.110 119.600 -0.008 0.000 2.296 164 M HA 0.075 4.555 4.480 0.001 0.000 0.265 164 M C 2.220 178.518 176.300 -0.003 0.000 1.064 164 M CA 0.832 56.128 55.300 -0.006 0.000 1.109 164 M CB -0.603 31.993 32.600 -0.007 0.000 1.396 164 M HN 0.227 nan 8.290 nan 0.000 0.430 165 K N -0.739 119.659 120.400 -0.003 0.000 2.288 165 K HA -0.005 4.315 4.320 0.001 0.000 0.201 165 K C 1.676 178.277 176.600 0.002 0.000 1.048 165 K CA 0.791 57.077 56.287 -0.001 0.000 0.956 165 K CB 0.343 32.841 32.500 -0.002 0.000 0.746 165 K HN 0.161 nan 8.250 nan 0.000 0.461 166 V N -0.709 119.206 119.914 0.002 0.000 3.548 166 V HA 0.135 4.256 4.120 0.001 0.000 0.279 166 V C 0.745 176.846 176.094 0.011 0.000 1.446 166 V CA 0.609 62.913 62.300 0.006 0.000 1.023 166 V CB 1.038 32.862 31.823 0.002 0.000 0.820 166 V HN 0.497 nan 8.190 nan 0.000 0.438 167 G N 1.312 110.117 108.800 0.008 0.000 2.149 167 G HA2 -0.288 3.673 3.960 0.001 0.000 0.235 167 G HA3 -0.288 3.673 3.960 0.001 0.000 0.235 167 G C -0.081 174.821 174.900 0.003 0.000 1.018 167 G CA 0.484 45.589 45.100 0.009 0.000 0.728 167 G HN 0.401 nan 8.290 nan 0.000 0.508 168 M N 1.482 121.081 119.600 -0.001 0.000 2.080 168 M HA 0.606 5.087 4.480 0.001 0.000 0.350 168 M C -2.282 174.014 176.300 -0.007 0.000 1.173 168 M CA -2.606 52.690 55.300 -0.005 0.000 1.052 168 M CB 1.174 33.769 32.600 -0.009 0.000 1.577 168 M HN -0.055 nan 8.290 nan 0.000 0.455 169 P HA 0.209 nan 4.420 nan 0.000 0.271 169 P C -1.112 176.187 177.300 -0.003 0.000 1.218 169 P CA -0.191 62.912 63.100 0.005 0.000 0.780 169 P CB 0.547 32.264 31.700 0.027 0.000 0.901 170 T N 3.243 117.795 114.554 -0.004 0.000 2.797 170 T HA 0.505 4.855 4.350 0.001 0.000 0.279 170 T C -0.111 174.583 174.700 -0.010 0.000 0.991 170 T CA -0.428 61.663 62.100 -0.015 0.000 0.979 170 T CB 0.540 69.395 68.868 -0.022 0.000 0.943 170 T HN 0.350 nan 8.240 nan 0.000 0.444 171 M N 3.632 123.220 119.600 -0.020 0.000 2.129 171 M HA 0.663 5.143 4.480 0.001 0.000 0.348 171 M C -0.563 175.714 176.300 -0.039 0.000 1.116 171 M CA -0.740 54.550 55.300 -0.018 0.000 1.022 171 M CB 0.464 33.052 32.600 -0.020 0.000 1.599 171 M HN 0.673 nan 8.290 nan 0.000 0.449 172 A N 5.363 128.162 122.820 -0.036 0.000 2.274 172 A HA 0.648 4.969 4.320 0.001 0.000 0.309 172 A C -0.887 176.663 177.584 -0.057 0.000 1.226 172 A CA -0.629 51.379 52.037 -0.050 0.000 0.853 172 A CB 0.641 19.615 19.000 -0.043 0.000 1.146 172 A HN 0.679 nan 8.150 nan 0.000 0.518 173 V N 2.654 122.521 119.914 -0.077 0.000 2.398 173 V HA 0.410 4.530 4.120 0.001 0.000 0.286 173 V C 0.708 176.753 176.094 -0.081 0.000 1.026 173 V CA -0.226 62.024 62.300 -0.084 0.000 0.868 173 V CB 1.534 33.304 31.823 -0.090 0.000 0.982 173 V HN 0.973 nan 8.190 nan 0.000 0.443 174 T N 1.488 116.034 114.554 -0.013 0.000 2.987 174 T HA 0.471 4.821 4.350 0.001 0.000 0.288 174 T C 0.495 175.324 174.700 0.215 0.000 0.981 174 T CA -0.199 61.964 62.100 0.105 0.000 1.031 174 T CB 0.219 69.244 68.868 0.262 0.000 0.976 174 T HN 0.880 nan 8.240 nan 0.000 0.612 175 G N 2.317 111.115 108.800 -0.004 0.000 2.420 175 G HA2 0.555 4.516 3.960 0.001 0.000 0.284 175 G HA3 0.555 4.516 3.960 0.001 0.000 0.284 175 G C -0.414 174.659 174.900 0.289 0.000 1.177 175 G CA -0.631 44.513 45.100 0.072 0.000 0.841 175 G HN 0.714 nan 8.290 nan 0.000 0.527 182 R N 4.550 124.928 120.500 -0.203 0.000 2.790 182 R HA 0.474 4.814 4.340 0.001 0.000 0.274 182 R C -0.610 175.710 176.300 0.033 0.000 1.334 182 R CA -0.571 55.428 56.100 -0.168 0.000 1.543 182 R CB 0.365 30.723 30.300 0.096 0.000 1.154 182 R HN 0.820 nan 8.270 nan 0.000 0.601 183 D N -0.759 119.624 120.400 -0.029 0.000 2.494 183 D HA -0.020 4.620 4.640 0.001 0.000 0.259 183 D C 0.662 177.069 176.300 0.179 0.000 1.109 183 D CA -0.769 53.283 54.000 0.087 0.000 1.040 183 D CB 0.773 41.594 40.800 0.035 0.000 1.175 183 D HN 0.011 nan 8.370 nan 0.000 0.584 184 Q N 0.294 120.189 119.800 0.158 0.000 2.050 184 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 184 Q C 2.031 178.098 176.000 0.112 0.000 0.980 184 Q CA 1.836 57.734 55.803 0.159 0.000 0.840 184 Q CB -0.130 28.663 28.738 0.091 0.000 0.898 184 Q HN 0.706 nan 8.270 nan 0.000 0.424 185 R N -0.985 119.557 120.500 0.070 0.000 2.120 185 R HA -0.188 4.152 4.340 0.001 0.000 0.234 185 R C 2.229 178.545 176.300 0.028 0.000 1.123 185 R CA 1.556 57.679 56.100 0.039 0.000 0.975 185 R CB -1.108 29.210 30.300 0.031 0.000 0.866 185 R HN 0.309 nan 8.270 nan 0.000 0.446 186 Y N 1.199 121.440 120.300 -0.098 0.000 2.133 186 Y HA -0.119 4.432 4.550 0.001 0.000 0.287 186 Y C 1.718 177.523 175.900 -0.158 0.000 1.134 186 Y CA 1.426 59.412 58.100 -0.190 0.000 1.133 186 Y CB -0.340 37.899 38.460 -0.369 0.000 0.987 186 Y HN -0.079 nan 8.280 nan 0.000 0.502 187 F N -0.118 119.824 119.950 -0.014 0.000 2.293 187 F HA -0.139 4.388 4.527 0.000 0.000 0.300 187 F C 2.628 178.338 175.800 -0.151 0.000 1.086 187 F CA 1.409 59.349 58.000 -0.100 0.000 1.375 187 F CB -0.975 38.084 39.000 0.098 0.000 1.045 187 F HN -0.003 nan 8.300 nan 0.000 0.516 188 S N 0.278 116.001 115.700 0.039 0.000 2.356 188 S HA -0.169 4.301 4.470 0.001 0.000 0.223 188 S C 2.061 176.614 174.600 -0.080 0.000 1.032 188 S CA 1.052 59.236 58.200 -0.028 0.000 1.005 188 S CB -0.599 62.586 63.200 -0.025 0.000 0.867 188 S HN 0.283 nan 8.310 nan 0.000 0.449 189 L N 1.942 123.084 121.223 -0.135 0.000 1.989 189 L HA -0.095 4.246 4.340 0.001 0.000 0.211 189 L C 2.365 179.128 176.870 -0.179 0.000 1.071 189 L CA 2.193 56.939 54.840 -0.157 0.000 0.749 189 L CB -1.145 40.797 42.059 -0.196 0.000 0.890 189 L HN 0.248 nan 8.230 nan 0.000 0.431 190 A N -1.207 121.436 122.820 -0.294 0.000 1.858 190 A HA -0.229 4.091 4.320 0.001 0.000 0.216 190 A C 2.370 179.902 177.584 -0.087 0.000 1.190 190 A CA 2.729 54.636 52.037 -0.216 0.000 0.617 190 A CB -1.483 17.342 19.000 -0.291 0.000 0.827 190 A HN 0.649 nan 8.150 nan 0.000 0.443 191 T N -1.906 112.619 114.554 -0.048 0.000 2.746 191 T HA -0.211 4.139 4.350 0.001 0.000 0.267 191 T C 1.983 176.653 174.700 -0.051 0.000 1.039 191 T CA 1.677 63.756 62.100 -0.036 0.000 1.142 191 T CB -0.318 68.529 68.868 -0.034 0.000 0.866 191 T HN 0.372 nan 8.240 nan 0.000 0.444 192 R N 1.342 121.807 120.500 -0.059 0.000 2.081 192 R HA 0.179 4.519 4.340 0.001 0.000 0.235 192 R C 2.376 178.648 176.300 -0.047 0.000 1.131 192 R CA 1.282 57.350 56.100 -0.054 0.000 0.960 192 R CB -1.035 29.233 30.300 -0.054 0.000 0.856 192 R HN 0.598 nan 8.270 nan 0.000 0.436 193 I N 0.238 120.778 120.570 -0.050 0.000 2.179 193 I HA -0.250 3.920 4.170 0.001 0.000 0.242 193 I C 2.280 178.376 176.117 -0.035 0.000 1.088 193 I CA 1.378 62.654 61.300 -0.040 0.000 1.357 193 I CB -0.530 37.446 38.000 -0.040 0.000 1.051 193 I HN 0.321 nan 8.210 nan 0.000 0.409 194 A N 0.844 123.641 122.820 -0.038 0.000 1.883 194 A HA -0.199 4.121 4.320 0.001 0.000 0.217 194 A C 2.554 180.119 177.584 -0.033 0.000 1.186 194 A CA 2.021 54.037 52.037 -0.035 0.000 0.624 194 A CB -0.885 18.093 19.000 -0.036 0.000 0.822 194 A HN 0.444 nan 8.150 nan 0.000 0.444 195 A N -0.509 122.290 122.820 -0.036 0.000 1.877 195 A HA -0.174 4.146 4.320 0.001 0.000 0.216 195 A C 1.963 179.529 177.584 -0.031 0.000 1.186 195 A CA 2.119 54.135 52.037 -0.035 0.000 0.620 195 A CB -0.573 18.402 19.000 -0.042 0.000 0.822 195 A HN 0.570 nan 8.150 nan 0.000 0.443 196 E N -0.758 119.423 120.200 -0.031 0.000 2.085 196 E HA -0.188 4.162 4.350 0.001 0.000 0.194 196 E C 1.996 178.582 176.600 -0.023 0.000 0.994 196 E CA 1.652 58.036 56.400 -0.026 0.000 0.801 196 E CB -0.194 29.490 29.700 -0.026 0.000 0.743 196 E HN 0.457 nan 8.360 nan 0.000 0.453 197 M N -1.731 117.855 119.600 -0.024 0.000 2.296 197 M HA 0.060 4.541 4.480 0.001 0.000 0.265 197 M C 1.597 177.884 176.300 -0.022 0.000 1.064 197 M CA 1.651 56.938 55.300 -0.022 0.000 1.109 197 M CB -0.063 32.521 32.600 -0.026 0.000 1.396 197 M HN 0.405 nan 8.290 nan 0.000 0.430 198 G N -1.272 107.514 108.800 -0.022 0.000 2.613 198 G HA2 0.030 3.990 3.960 0.001 0.000 0.199 198 G HA3 0.030 3.990 3.960 0.001 0.000 0.199 198 G C 0.240 175.128 174.900 -0.019 0.000 0.991 198 G CA -0.123 44.965 45.100 -0.020 0.000 0.756 198 G HN 0.694 nan 8.290 nan 0.000 0.515 199 A N 0.285 123.092 122.820 -0.022 0.000 2.546 199 A HA 0.546 4.867 4.320 0.001 0.000 0.243 199 A C 1.203 178.779 177.584 -0.014 0.000 1.063 199 A CA 1.154 53.180 52.037 -0.019 0.000 0.757 199 A CB 0.396 19.382 19.000 -0.023 0.000 0.991 199 A HN 0.352 nan 8.150 nan 0.000 0.503 200 Q N 0.949 120.747 119.800 -0.003 0.000 2.354 200 Q HA 0.284 4.625 4.340 0.001 0.000 0.203 200 Q C -0.239 175.770 176.000 0.016 0.000 0.933 200 Q CA 0.974 56.779 55.803 0.003 0.000 0.901 200 Q CB 0.207 28.955 28.738 0.017 0.000 1.007 200 Q HN 0.784 nan 8.270 nan 0.000 0.495 201 I N 0.692 121.283 120.570 0.035 0.000 2.498 201 I HA 0.338 4.508 4.170 0.001 0.000 0.290 201 I C -0.947 175.186 176.117 0.026 0.000 1.032 201 I CA -0.963 60.377 61.300 0.067 0.000 1.073 201 I CB 1.994 40.083 38.000 0.147 0.000 1.251 201 I HN -0.095 nan 8.210 nan 0.000 0.426 202 I N 5.283 125.862 120.570 0.016 0.000 2.433 202 I HA 0.391 4.562 4.170 0.001 0.000 0.292 202 I C -0.268 175.842 176.117 -0.011 0.000 1.001 202 I CA -0.665 60.629 61.300 -0.011 0.000 1.119 202 I CB 1.801 39.784 38.000 -0.030 0.000 1.289 202 I HN 0.600 nan 8.210 nan 0.000 0.438 203 K N 4.315 124.692 120.400 -0.039 0.000 2.376 203 K HA 0.655 4.976 4.320 0.001 0.000 0.257 203 K C -0.852 175.669 176.600 -0.132 0.000 0.939 203 K CA -0.157 56.086 56.287 -0.073 0.000 0.809 203 K CB 2.116 34.565 32.500 -0.085 0.000 1.121 203 K HN 0.762 nan 8.250 nan 0.000 0.425 204 T N 1.937 116.385 114.554 -0.176 0.000 2.654 204 T HA 0.445 4.796 4.350 0.001 0.000 0.289 204 T C -1.575 172.865 174.700 -0.433 0.000 1.062 204 T CA -0.500 61.432 62.100 -0.280 0.000 1.041 204 T CB 0.416 69.165 68.868 -0.198 0.000 1.417 204 T HN 0.413 nan 8.240 nan 0.000 0.510 205 Y N 0.415 120.444 120.300 -0.453 0.000 2.419 205 Y HA 0.558 5.108 4.550 0.001 0.000 0.328 205 Y C -0.247 175.549 175.900 -0.174 0.000 1.162 205 Y CA -0.692 57.232 58.100 -0.294 0.000 1.174 205 Y CB 0.864 39.145 38.460 -0.299 0.000 1.228 205 Y HN 0.615 nan 8.280 nan 0.000 0.473 206 Y N 1.609 121.898 120.300 -0.018 0.000 2.411 206 Y HA 0.467 5.017 4.550 0.000 0.000 0.333 206 Y C -0.766 175.140 175.900 0.010 0.000 1.186 206 Y CA -0.456 57.520 58.100 -0.207 0.000 1.381 206 Y CB 0.510 38.744 38.460 -0.376 0.000 1.273 206 Y HN 0.344 nan 8.280 nan 0.000 0.546 207 V N 6.538 125.950 119.914 -0.835 0.000 2.680 207 V HA 0.165 4.285 4.120 0.001 0.000 0.309 207 V C 0.680 176.364 176.094 -0.684 0.000 1.052 207 V CA -0.831 61.207 62.300 -0.437 0.000 0.908 207 V CB 1.882 33.717 31.823 0.020 0.000 1.001 207 V HN 0.872 nan 8.190 nan 0.000 0.431 208 E N 2.653 122.702 120.200 -0.251 0.000 2.086 208 E HA -0.188 4.162 4.350 0.001 0.000 0.200 208 E C 0.448 177.017 176.600 -0.051 0.000 1.012 208 E CA 1.498 57.847 56.400 -0.084 0.000 0.812 208 E CB 0.014 29.719 29.700 0.009 0.000 0.743 208 E HN 0.768 nan 8.360 nan 0.000 0.453 209 K N -2.530 117.851 120.400 -0.032 0.000 2.501 209 K HA 0.556 4.877 4.320 0.001 0.000 0.252 209 K C 0.438 177.061 176.600 0.039 0.000 0.934 209 K CA -0.240 56.060 56.287 0.021 0.000 0.797 209 K CB 2.341 34.863 32.500 0.036 0.000 1.270 209 K HN 0.029 nan 8.250 nan 0.000 0.431 210 G N 1.689 110.528 108.800 0.064 0.000 2.195 210 G HA2 -0.316 3.644 3.960 0.001 0.000 0.224 210 G HA3 -0.316 3.644 3.960 0.001 0.000 0.224 210 G C 0.393 175.338 174.900 0.075 0.000 0.990 210 G CA 0.130 45.267 45.100 0.062 0.000 0.639 210 G HN 0.631 nan 8.290 nan 0.000 0.514 211 F N 1.760 121.674 119.950 -0.060 0.000 2.120 211 F HA -0.054 4.473 4.527 0.001 0.000 0.300 211 F C 2.412 178.213 175.800 0.002 0.000 1.095 211 F CA 2.718 60.686 58.000 -0.053 0.000 1.249 211 F CB -0.057 38.880 39.000 -0.105 0.000 0.995 211 F HN 0.415 nan 8.300 nan 0.000 0.480 212 E N -0.360 119.893 120.200 0.088 0.000 2.171 212 E HA -0.268 4.082 4.350 0.001 0.000 0.197 212 E C 2.205 178.746 176.600 -0.100 0.000 0.997 212 E CA 1.455 57.855 56.400 -0.000 0.000 0.810 212 E CB -0.171 29.561 29.700 0.054 0.000 0.738 212 E HN 0.488 nan 8.360 nan 0.000 0.467 213 R N 0.215 120.665 120.500 -0.083 0.000 2.115 213 R HA -0.022 4.318 4.340 0.001 0.000 0.226 213 R C 2.352 178.569 176.300 -0.138 0.000 1.100 213 R CA 0.774 56.824 56.100 -0.083 0.000 0.980 213 R CB -0.149 30.128 30.300 -0.039 0.000 0.875 213 R HN 0.184 nan 8.270 nan 0.000 0.445 214 I N 0.100 120.536 120.570 -0.224 0.000 2.142 214 I HA -0.277 3.893 4.170 0.001 0.000 0.240 214 I C 2.140 178.069 176.117 -0.313 0.000 1.078 214 I CA 1.275 62.409 61.300 -0.278 0.000 1.343 214 I CB -0.408 37.346 38.000 -0.409 0.000 1.046 214 I HN -0.031 nan 8.210 nan 0.000 0.405 215 V N 1.251 120.904 119.914 -0.435 0.000 2.287 215 V HA -0.314 3.807 4.120 0.001 0.000 0.248 215 V C 2.748 178.739 176.094 -0.172 0.000 1.053 215 V CA 2.135 64.256 62.300 -0.298 0.000 1.027 215 V CB -1.071 30.590 31.823 -0.270 0.000 0.646 215 V HN 0.518 nan 8.190 nan 0.000 0.447 216 A N 0.345 123.080 122.820 -0.142 0.000 1.972 216 A HA -0.056 4.264 4.320 0.001 0.000 0.219 216 A C 2.270 179.802 177.584 -0.085 0.000 1.169 216 A CA 1.767 53.747 52.037 -0.095 0.000 0.635 216 A CB -0.934 18.024 19.000 -0.071 0.000 0.810 216 A HN 0.571 nan 8.150 nan 0.000 0.446 217 G N -2.022 106.722 108.800 -0.094 0.000 2.813 217 G HA2 0.158 4.118 3.960 0.001 0.000 0.209 217 G HA3 0.158 4.118 3.960 0.001 0.000 0.209 217 G C 0.445 175.300 174.900 -0.076 0.000 1.150 217 G CA 0.746 45.801 45.100 -0.075 0.000 0.785 217 G HN 0.516 nan 8.290 nan 0.000 0.535 218 C N 1.454 120.698 119.300 -0.093 0.000 2.281 218 C HA 0.618 5.079 4.460 0.001 0.000 0.325 218 C C -1.299 173.643 174.990 -0.081 0.000 1.282 218 C CA -2.045 56.921 59.018 -0.087 0.000 1.640 218 C CB 1.624 29.302 27.740 -0.104 0.000 2.288 218 C HN 0.177 nan 8.230 nan 0.000 0.507 219 P HA 0.037 nan 4.420 nan 0.000 0.241 219 P C 0.123 177.380 177.300 -0.071 0.000 1.191 219 P CA 0.843 63.905 63.100 -0.063 0.000 0.771 219 P CB -0.184 31.486 31.700 -0.049 0.000 0.929 220 V N -6.083 113.784 119.914 -0.078 0.000 3.126 220 V HA 0.719 4.840 4.120 0.001 0.000 0.314 220 V C -3.015 173.008 176.094 -0.117 0.000 1.138 220 V CA -3.409 58.835 62.300 -0.093 0.000 1.034 220 V CB 1.107 32.889 31.823 -0.068 0.000 1.075 220 V HN -0.367 nan 8.190 nan 0.000 0.442 221 P HA 0.295 nan 4.420 nan 0.000 0.264 221 P C -0.656 176.600 177.300 -0.072 0.000 1.183 221 P CA 0.505 63.477 63.100 -0.212 0.000 0.763 221 P CB 0.186 31.575 31.700 -0.519 0.000 0.807 222 I N 2.768 123.316 120.570 -0.037 0.000 2.493 222 I HA 0.372 4.542 4.170 0.001 0.000 0.298 222 I C -0.291 175.879 176.117 0.089 0.000 0.998 222 I CA -0.932 60.377 61.300 0.015 0.000 1.137 222 I CB 2.014 39.998 38.000 -0.026 0.000 1.310 222 I HN -0.010 nan 8.210 nan 0.000 0.445 223 V N 6.375 126.339 119.914 0.084 0.000 2.656 223 V HA 0.458 4.579 4.120 0.001 0.000 0.307 223 V C -0.234 175.878 176.094 0.029 0.000 1.051 223 V CA -0.681 61.665 62.300 0.076 0.000 0.893 223 V CB 2.372 34.236 31.823 0.068 0.000 0.999 223 V HN 0.552 nan 8.190 nan 0.000 0.426 224 I N 2.078 122.659 120.570 0.019 0.000 2.428 224 I HA 0.898 5.069 4.170 0.001 0.000 0.296 224 I C 0.397 176.459 176.117 -0.092 0.000 0.985 224 I CA -0.402 60.878 61.300 -0.032 0.000 1.260 224 I CB 1.596 39.584 38.000 -0.020 0.000 1.389 224 I HN 0.632 nan 8.210 nan 0.000 0.484 225 A N 4.344 127.046 122.820 -0.197 0.000 2.407 225 A HA 0.482 4.803 4.320 0.001 0.000 0.248 225 A C 1.362 178.932 177.584 -0.023 0.000 1.082 225 A CA 0.201 52.139 52.037 -0.165 0.000 0.785 225 A CB 0.425 19.179 19.000 -0.409 0.000 1.020 225 A HN 1.084 nan 8.150 nan 0.000 0.489 226 G N 1.025 109.839 108.800 0.024 0.000 2.418 226 G HA2 0.367 4.328 3.960 0.001 0.000 0.217 226 G HA3 0.367 4.328 3.960 0.001 0.000 0.217 226 G C 1.214 176.170 174.900 0.093 0.000 1.158 226 G CA 1.019 46.141 45.100 0.037 0.000 0.771 226 G HN 2.400 nan 8.290 nan 0.000 0.545 227 G N -0.269 108.640 108.800 0.181 0.000 2.782 227 G HA2 -0.129 3.831 3.960 0.001 0.000 0.228 227 G HA3 -0.129 3.831 3.960 0.001 0.000 0.228 227 G C 0.104 175.081 174.900 0.128 0.000 1.372 227 G CA 0.042 45.282 45.100 0.234 0.000 0.862 227 G HN 1.089 nan 8.290 nan 0.000 0.547 228 K N -0.114 120.349 120.400 0.105 0.000 2.397 228 K HA 0.454 4.774 4.320 0.001 0.000 0.265 228 K C 0.512 177.121 176.600 0.015 0.000 0.982 228 K CA 0.165 56.487 56.287 0.057 0.000 0.931 228 K CB 0.480 33.010 32.500 0.049 0.000 0.943 228 K HN 0.575 nan 8.250 nan 0.000 0.501 229 K N 1.984 122.377 120.400 -0.013 0.000 2.511 229 K HA 0.036 4.356 4.320 0.001 0.000 0.280 229 K C -0.925 175.660 176.600 -0.025 0.000 1.008 229 K CA 0.504 56.768 56.287 -0.038 0.000 1.050 229 K CB -0.016 32.460 32.500 -0.040 0.000 0.889 229 K HN 0.590 nan 8.250 nan 0.000 0.484 230 L N 5.857 127.057 121.223 -0.038 0.000 2.301 230 L HA 0.542 4.882 4.340 0.001 0.000 0.264 230 L C -2.103 174.738 176.870 -0.048 0.000 1.016 230 L CA -2.867 51.951 54.840 -0.037 0.000 0.821 230 L CB 1.915 43.950 42.059 -0.040 0.000 1.346 230 L HN 0.561 nan 8.230 nan 0.000 0.429 231 P HA 0.006 nan 4.420 nan 0.000 0.262 231 P C -0.087 177.154 177.300 -0.099 0.000 1.182 231 P CA 0.127 63.194 63.100 -0.055 0.000 0.761 231 P CB 0.609 32.270 31.700 -0.065 0.000 0.795 232 E N 2.183 122.321 120.200 -0.103 0.000 2.114 232 E HA -0.251 4.100 4.350 0.001 0.000 0.199 232 E C 1.900 178.372 176.600 -0.213 0.000 1.008 232 E CA 1.434 57.714 56.400 -0.201 0.000 0.810 232 E CB -0.294 29.154 29.700 -0.421 0.000 0.739 232 E HN 0.367 nan 8.360 nan 0.000 0.456 233 R N 0.418 120.732 120.500 -0.311 0.000 2.092 233 R HA -0.125 4.216 4.340 0.001 0.000 0.231 233 R C 1.870 178.004 176.300 -0.275 0.000 1.119 233 R CA 1.373 57.174 56.100 -0.498 0.000 0.970 233 R CB 0.011 29.770 30.300 -0.901 0.000 0.864 233 R HN 0.300 nan 8.270 nan 0.000 0.440 234 E N -0.323 119.755 120.200 -0.204 0.000 2.072 234 E HA -0.110 4.240 4.350 0.001 0.000 0.190 234 E C 1.945 178.478 176.600 -0.112 0.000 0.982 234 E CA 0.872 57.190 56.400 -0.137 0.000 0.803 234 E CB -0.044 29.597 29.700 -0.099 0.000 0.755 234 E HN 0.343 nan 8.360 nan 0.000 0.453 235 A N 1.493 124.247 122.820 -0.111 0.000 1.908 235 A HA -0.192 4.128 4.320 0.001 0.000 0.218 235 A C 2.207 179.733 177.584 -0.097 0.000 1.181 235 A CA 1.214 53.192 52.037 -0.097 0.000 0.627 235 A CB -0.723 18.218 19.000 -0.098 0.000 0.818 235 A HN 0.136 nan 8.150 nan 0.000 0.445 236 L N -0.958 120.208 121.223 -0.095 0.000 2.093 236 L HA -0.153 4.187 4.340 0.001 0.000 0.208 236 L C 2.674 179.526 176.870 -0.030 0.000 1.085 236 L CA 1.183 55.992 54.840 -0.051 0.000 0.755 236 L CB -0.572 41.472 42.059 -0.026 0.000 0.904 236 L HN 0.342 nan 8.230 nan 0.000 0.435 237 E N 0.122 120.278 120.200 -0.072 0.000 2.085 237 E HA -0.273 4.077 4.350 0.001 0.000 0.194 237 E C 2.131 178.689 176.600 -0.072 0.000 0.994 237 E CA 1.433 57.798 56.400 -0.057 0.000 0.801 237 E CB -0.172 29.469 29.700 -0.098 0.000 0.743 237 E HN 0.443 nan 8.360 nan 0.000 0.453 238 M N -0.055 119.449 119.600 -0.159 0.000 2.065 238 M HA -0.223 4.258 4.480 0.001 0.000 0.259 238 M C 2.455 178.507 176.300 -0.414 0.000 1.069 238 M CA 1.629 56.717 55.300 -0.353 0.000 1.110 238 M CB -0.236 32.214 32.600 -0.250 0.000 1.328 238 M HN 0.184 nan 8.290 nan 0.000 0.405 239 C N -0.503 118.667 119.300 -0.216 0.000 2.413 239 C HA -0.232 4.229 4.460 0.001 0.000 0.276 239 C C 2.290 177.196 174.990 -0.140 0.000 1.236 239 C CA 1.124 60.037 59.018 -0.176 0.000 1.735 239 C CB -1.667 26.022 27.740 -0.085 0.000 2.031 239 C HN 0.895 nan 8.230 nan 0.000 0.474 240 W N 1.168 122.346 121.300 -0.203 0.000 2.338 240 W HA -0.185 4.475 4.660 0.001 0.000 0.304 240 W C 2.534 178.952 176.519 -0.170 0.000 1.212 240 W CA 1.610 58.867 57.345 -0.148 0.000 1.264 240 W CB -0.319 29.078 29.460 -0.105 0.000 1.142 240 W HN 0.301 nan 8.180 nan 0.000 0.512 241 Q N 0.376 120.222 119.800 0.078 0.000 2.030 241 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 241 Q C 2.407 178.217 176.000 -0.318 0.000 0.986 241 Q CA 2.109 57.861 55.803 -0.084 0.000 0.843 241 Q CB -1.563 27.065 28.738 -0.184 0.000 0.904 241 Q HN 0.433 nan 8.270 nan 0.000 0.420 242 A N 1.479 123.966 122.820 -0.556 0.000 1.859 242 A HA -0.208 4.112 4.320 0.001 0.000 0.217 242 A C 2.122 179.605 177.584 -0.170 0.000 1.198 242 A CA 1.692 53.454 52.037 -0.458 0.000 0.629 242 A CB -0.733 17.955 19.000 -0.521 0.000 0.830 242 A HN 0.299 nan 8.150 nan 0.000 0.446 243 I N 0.292 120.713 120.570 -0.248 0.000 2.163 243 I HA -0.240 3.930 4.170 0.001 0.000 0.243 243 I C 2.213 178.152 176.117 -0.298 0.000 1.085 243 I CA 2.278 63.436 61.300 -0.236 0.000 1.347 243 I CB -1.631 36.197 38.000 -0.287 0.000 1.044 243 I HN 0.447 nan 8.210 nan 0.000 0.408 244 D N 0.714 120.789 120.400 -0.542 0.000 2.190 244 D HA -0.232 4.408 4.640 0.001 0.000 0.200 244 D C 1.943 178.102 176.300 -0.235 0.000 0.992 244 D CA 1.318 54.969 54.000 -0.580 0.000 0.854 244 D CB 0.031 40.151 40.800 -1.133 0.000 0.936 244 D HN 0.431 nan 8.370 nan 0.000 0.462 245 Q N -1.540 118.212 119.800 -0.081 0.000 2.320 245 Q HA 0.299 4.640 4.340 0.001 0.000 0.201 245 Q C 0.989 177.060 176.000 0.118 0.000 0.910 245 Q CA 0.427 56.288 55.803 0.097 0.000 0.946 245 Q CB 0.980 29.905 28.738 0.312 0.000 1.062 245 Q HN 0.370 nan 8.270 nan 0.000 0.503 246 G N 0.194 109.025 108.800 0.052 0.000 2.192 246 G HA2 -0.193 3.768 3.960 0.001 0.000 0.193 246 G HA3 -0.193 3.768 3.960 0.001 0.000 0.193 246 G C 0.244 175.172 174.900 0.046 0.000 0.999 246 G CA -0.297 44.814 45.100 0.017 0.000 0.659 246 G HN 0.471 nan 8.290 nan 0.000 0.503 247 A N 0.354 123.268 122.820 0.156 0.000 2.466 247 A HA 0.628 4.948 4.320 0.001 0.000 0.238 247 A C 1.383 178.989 177.584 0.037 0.000 1.074 247 A CA 1.247 53.375 52.037 0.151 0.000 0.774 247 A CB 0.395 19.524 19.000 0.215 0.000 1.015 247 A HN 0.978 nan 8.150 nan 0.000 0.498 248 S N 0.287 116.016 115.700 0.049 0.000 2.597 248 S HA 0.485 4.955 4.470 0.001 0.000 0.224 248 S C 0.665 175.349 174.600 0.141 0.000 0.955 248 S CA 0.497 58.732 58.200 0.059 0.000 0.933 248 S CB -0.416 62.780 63.200 -0.006 0.000 0.788 248 S HN 1.809 nan 8.310 nan 0.000 0.488 249 G N 0.679 109.516 108.800 0.060 0.000 2.368 249 G HA2 0.288 4.249 3.960 0.001 0.000 0.302 249 G HA3 0.288 4.249 3.960 0.001 0.000 0.302 249 G C -1.369 173.525 174.900 -0.010 0.000 1.329 249 G CA -0.316 44.782 45.100 -0.004 0.000 0.935 249 G HN 0.705 nan 8.290 nan 0.000 0.590 250 V N -2.634 117.255 119.914 -0.042 0.000 2.864 250 V HA 0.900 5.020 4.120 0.001 0.000 0.314 250 V C -1.080 175.000 176.094 -0.024 0.000 1.073 250 V CA -0.636 61.642 62.300 -0.037 0.000 0.956 250 V CB 2.317 34.109 31.823 -0.052 0.000 1.023 250 V HN 0.795 nan 8.190 nan 0.000 0.435 251 D N 3.710 124.099 120.400 -0.019 0.000 2.634 251 D HA 0.356 4.996 4.640 0.001 0.000 0.318 251 D C 0.067 176.389 176.300 0.037 0.000 1.226 251 D CA -0.355 53.646 54.000 0.002 0.000 0.899 251 D CB 0.316 41.101 40.800 -0.024 0.000 1.025 251 D HN 0.580 nan 8.370 nan 0.000 0.501 252 M N 0.736 120.366 119.600 0.050 0.000 2.245 252 M HA 0.286 4.766 4.480 0.001 0.000 0.344 252 M C 1.181 177.562 176.300 0.134 0.000 1.170 252 M CA 0.302 55.636 55.300 0.057 0.000 1.135 252 M CB 1.392 34.010 32.600 0.030 0.000 1.574 252 M HN 0.360 nan 8.290 nan 0.000 0.452 253 G N 2.854 111.709 108.800 0.093 0.000 2.449 253 G HA2 0.132 4.092 3.960 0.001 0.000 0.192 253 G HA3 0.132 4.092 3.960 0.001 0.000 0.192 253 G C 1.226 175.617 174.900 -0.848 0.000 1.776 253 G CA -0.258 44.926 45.100 0.139 0.000 0.699 253 G HN 0.646 nan 8.290 nan 0.000 0.745 254 R N 0.926 120.923 120.500 -0.839 0.000 2.091 254 R HA -0.017 4.323 4.340 0.001 0.000 0.238 254 R C 1.879 177.824 176.300 -0.592 0.000 1.136 254 R CA 1.354 56.847 56.100 -1.013 0.000 0.959 254 R CB -0.309 29.771 30.300 -0.366 0.000 0.856 254 R HN 0.220 nan 8.270 nan 0.000 0.437 255 N N 0.447 118.956 118.700 -0.318 0.000 2.609 255 N HA -0.052 4.688 4.740 0.001 0.000 0.190 255 N C 1.367 176.774 175.510 -0.172 0.000 1.157 255 N CA 0.945 53.881 53.050 -0.189 0.000 0.918 255 N CB 0.231 38.650 38.487 -0.114 0.000 0.978 255 N HN 0.356 nan 8.380 nan 0.000 0.448 256 I N -0.724 119.700 120.570 -0.243 0.000 3.393 256 I HA -0.039 4.131 4.170 0.001 0.000 0.250 256 I C 1.508 177.580 176.117 -0.075 0.000 1.122 256 I CA 0.136 61.372 61.300 -0.106 0.000 1.484 256 I CB -0.271 37.721 38.000 -0.013 0.000 1.468 256 I HN -0.097 nan 8.210 nan 0.000 0.461 257 F N 1.122 121.080 119.950 0.013 0.000 2.604 257 F HA 0.053 4.580 4.527 0.000 0.000 0.298 257 F C 1.888 177.670 175.800 -0.031 0.000 1.131 257 F CA 0.622 58.610 58.000 -0.020 0.000 1.457 257 F CB -1.099 37.882 39.000 -0.033 0.000 1.095 257 F HN 0.055 nan 8.300 nan 0.000 0.574 258 Q N 0.445 120.204 119.800 -0.070 0.000 2.280 258 Q HA 0.148 4.488 4.340 0.001 0.000 0.201 258 Q C 0.675 176.669 176.000 -0.010 0.000 0.890 258 Q CA -0.146 55.661 55.803 0.006 0.000 0.947 258 Q CB 0.304 29.007 28.738 -0.058 0.000 1.081 258 Q HN 0.404 nan 8.270 nan 0.000 0.502 259 S N -0.043 115.653 115.700 -0.007 0.000 2.632 259 S HA 0.053 4.523 4.470 0.001 0.000 0.271 259 S C 0.531 175.138 174.600 0.012 0.000 1.260 259 S CA -0.626 57.590 58.200 0.027 0.000 1.010 259 S CB 0.878 64.116 63.200 0.062 0.000 0.965 259 S HN 0.111 nan 8.310 nan 0.000 0.534 260 D N 0.666 121.061 120.400 -0.007 0.000 2.317 260 D HA 0.036 4.677 4.640 0.001 0.000 0.211 260 D C -0.019 175.995 176.300 -0.475 0.000 0.966 260 D CA 0.986 54.849 54.000 -0.229 0.000 0.876 260 D CB -0.052 40.580 40.800 -0.280 0.000 0.927 260 D HN 0.574 nan 8.370 nan 0.000 0.519 261 H N -0.877 118.252 119.070 0.099 0.000 2.429 261 H HA 0.185 4.741 4.556 0.000 0.000 0.231 261 H C -1.850 173.540 175.328 0.104 0.000 1.416 261 H CA -1.263 54.828 56.048 0.071 0.000 1.443 261 H CB 1.659 31.429 29.762 0.015 0.000 1.591 261 H HN -0.049 nan 8.280 nan 0.000 0.507 262 P HA -0.178 nan 4.420 nan 0.000 0.213 262 P C 1.885 179.215 177.300 0.050 0.000 1.170 262 P CA 0.792 63.939 63.100 0.078 0.000 0.898 262 P CB 0.484 32.209 31.700 0.041 0.000 0.787 263 V N 0.268 120.171 119.914 -0.018 0.000 2.282 263 V HA -0.310 3.810 4.120 0.001 0.000 0.249 263 V C 2.510 178.543 176.094 -0.102 0.000 1.057 263 V CA 2.396 64.594 62.300 -0.169 0.000 1.032 263 V CB -1.873 29.779 31.823 -0.285 0.000 0.645 263 V HN 0.117 nan 8.190 nan 0.000 0.447 264 A N -0.456 122.368 122.820 0.006 0.000 1.883 264 A HA -0.312 4.009 4.320 0.001 0.000 0.217 264 A C 2.186 179.891 177.584 0.201 0.000 1.186 264 A CA 2.601 54.674 52.037 0.061 0.000 0.624 264 A CB -0.603 18.387 19.000 -0.016 0.000 0.822 264 A HN 0.489 nan 8.150 nan 0.000 0.444 265 M N -0.408 119.351 119.600 0.266 0.000 2.108 265 M HA -0.100 4.381 4.480 0.001 0.000 0.261 265 M C 2.064 178.413 176.300 0.081 0.000 1.066 265 M CA 1.814 57.208 55.300 0.157 0.000 1.107 265 M CB -0.617 32.030 32.600 0.079 0.000 1.356 265 M HN 0.446 nan 8.290 nan 0.000 0.406 266 M N -0.615 119.026 119.600 0.067 0.000 2.086 266 M HA -0.243 4.238 4.480 0.001 0.000 0.261 266 M C 2.053 178.403 176.300 0.084 0.000 1.067 266 M CA 1.763 57.105 55.300 0.069 0.000 1.116 266 M CB -0.594 32.049 32.600 0.073 0.000 1.348 266 M HN 0.212 nan 8.290 nan 0.000 0.407 267 K N 0.447 120.886 120.400 0.067 0.000 2.103 267 K HA -0.122 4.199 4.320 0.001 0.000 0.207 267 K C 2.130 178.797 176.600 0.112 0.000 1.048 267 K CA 1.478 57.819 56.287 0.090 0.000 0.930 267 K CB -0.319 32.214 32.500 0.055 0.000 0.716 267 K HN 0.303 nan 8.250 nan 0.000 0.444 268 A N 1.154 124.039 122.820 0.109 0.000 1.858 268 A HA -0.145 4.175 4.320 0.001 0.000 0.216 268 A C 2.413 180.053 177.584 0.094 0.000 1.190 268 A CA 1.624 53.727 52.037 0.110 0.000 0.617 268 A CB -0.843 18.224 19.000 0.112 0.000 0.827 268 A HN 0.069 nan 8.150 nan 0.000 0.443 269 V N 0.455 120.410 119.914 0.069 0.000 2.332 269 V HA -0.327 3.793 4.120 0.001 0.000 0.248 269 V C 2.751 178.877 176.094 0.054 0.000 1.055 269 V CA 2.191 64.517 62.300 0.045 0.000 1.038 269 V CB -0.923 30.917 31.823 0.028 0.000 0.651 269 V HN 0.582 nan 8.190 nan 0.000 0.450 270 Q N -0.107 119.754 119.800 0.101 0.000 2.061 270 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 270 Q C 2.520 178.600 176.000 0.133 0.000 0.984 270 Q CA 2.018 57.913 55.803 0.153 0.000 0.846 270 Q CB -0.647 28.212 28.738 0.202 0.000 0.902 270 Q HN 0.662 nan 8.270 nan 0.000 0.421 271 A N 0.682 123.616 122.820 0.191 0.000 1.892 271 A HA -0.164 4.156 4.320 0.001 0.000 0.218 271 A C 2.452 180.135 177.584 0.166 0.000 1.188 271 A CA 1.867 54.061 52.037 0.261 0.000 0.631 271 A CB -0.792 18.333 19.000 0.207 0.000 0.822 271 A HN 0.222 nan 8.150 nan 0.000 0.447 272 V N -0.762 119.218 119.914 0.110 0.000 2.358 272 V HA -0.186 3.934 4.120 0.001 0.000 0.246 272 V C 2.525 178.610 176.094 -0.016 0.000 1.047 272 V CA 1.882 64.240 62.300 0.096 0.000 1.035 272 V CB -0.576 31.310 31.823 0.105 0.000 0.658 272 V HN 0.373 nan 8.190 nan 0.000 0.452 273 V N -0.735 119.118 119.914 -0.102 0.000 2.346 273 V HA -0.155 3.965 4.120 0.001 0.000 0.244 273 V C 2.300 178.180 176.094 -0.357 0.000 1.037 273 V CA 1.760 63.905 62.300 -0.258 0.000 1.029 273 V CB -0.689 30.921 31.823 -0.355 0.000 0.663 273 V HN 0.595 nan 8.190 nan 0.000 0.454 274 H N -1.210 117.712 119.070 -0.247 0.000 2.520 274 H HA 0.136 4.692 4.556 0.001 0.000 0.279 274 H C 1.289 176.379 175.328 -0.396 0.000 0.990 274 H CA 1.060 56.863 56.048 -0.408 0.000 1.288 274 H CB 0.314 29.687 29.762 -0.649 0.000 1.446 274 H HN 0.512 nan 8.280 nan 0.000 0.538 275 H N 0.069 119.217 119.070 0.131 0.000 2.674 275 H HA 0.136 4.692 4.556 0.000 0.000 0.274 275 H C 0.251 175.626 175.328 0.078 0.000 1.121 275 H CA -0.356 55.750 56.048 0.097 0.000 1.132 275 H CB 0.413 30.232 29.762 0.096 0.000 1.606 275 H HN 0.137 nan 8.280 nan 0.000 0.558 276 N N 1.514 120.288 118.700 0.123 0.000 2.714 276 N HA -0.174 4.567 4.740 0.001 0.000 0.250 276 N C 0.042 175.671 175.510 0.199 0.000 1.117 276 N CA 0.711 53.829 53.050 0.114 0.000 0.719 276 N CB -0.619 37.924 38.487 0.093 0.000 1.081 276 N HN 0.473 nan 8.380 nan 0.000 0.557 277 E N 0.349 120.676 120.200 0.213 0.000 2.422 277 E HA 0.062 4.412 4.350 0.001 0.000 0.260 277 E C 0.947 177.728 176.600 0.303 0.000 1.108 277 E CA 0.398 56.925 56.400 0.213 0.000 0.943 277 E CB 0.473 30.282 29.700 0.181 0.000 0.961 277 E HN 0.424 nan 8.360 nan 0.000 0.443 278 T N -1.852 112.806 114.554 0.173 0.000 2.899 278 T HA 0.444 4.794 4.350 0.001 0.000 0.284 278 T C 1.253 175.912 174.700 -0.069 0.000 1.004 278 T CA -0.245 61.841 62.100 -0.023 0.000 1.043 278 T CB 1.467 70.252 68.868 -0.138 0.000 1.013 278 T HN 0.383 nan 8.240 nan 0.000 0.518 279 A N 1.475 124.120 122.820 -0.292 0.000 1.892 279 A HA -0.136 4.184 4.320 0.001 0.000 0.218 279 A C 1.989 179.543 177.584 -0.049 0.000 1.188 279 A CA 1.989 53.943 52.037 -0.139 0.000 0.631 279 A CB -1.060 17.799 19.000 -0.235 0.000 0.822 279 A HN 0.912 nan 8.150 nan 0.000 0.447 280 D N -0.805 119.545 120.400 -0.085 0.000 2.084 280 D HA -0.105 4.536 4.640 0.001 0.000 0.196 280 D C 2.181 178.522 176.300 0.068 0.000 0.985 280 D CA 0.876 54.879 54.000 0.005 0.000 0.826 280 D CB -0.399 40.377 40.800 -0.040 0.000 0.978 280 D HN 0.125 nan 8.370 nan 0.000 0.456 281 R N 0.836 121.353 120.500 0.029 0.000 2.113 281 R HA -0.102 4.238 4.340 0.001 0.000 0.244 281 R C 2.145 178.489 176.300 0.073 0.000 1.142 281 R CA 1.352 57.479 56.100 0.046 0.000 0.953 281 R CB -1.026 29.298 30.300 0.041 0.000 0.860 281 R HN 0.203 nan 8.270 nan 0.000 0.438 282 A N -0.228 122.648 122.820 0.093 0.000 1.877 282 A HA -0.218 4.103 4.320 0.001 0.000 0.216 282 A C 2.115 179.790 177.584 0.152 0.000 1.186 282 A CA 1.414 53.521 52.037 0.116 0.000 0.620 282 A CB -0.890 18.181 19.000 0.119 0.000 0.822 282 A HN 0.430 nan 8.150 nan 0.000 0.443 283 Y N 1.074 121.395 120.300 0.035 0.000 2.256 283 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 283 Y C 2.137 178.110 175.900 0.121 0.000 1.155 283 Y CA 2.123 60.265 58.100 0.071 0.000 1.203 283 Y CB -0.282 38.189 38.460 0.017 0.000 0.980 283 Y HN 0.523 nan 8.280 nan 0.000 0.530 284 E N -0.661 119.552 120.200 0.022 0.000 2.208 284 E HA -0.157 4.194 4.350 0.001 0.000 0.193 284 E C 2.140 178.695 176.600 -0.075 0.000 0.988 284 E CA 0.586 56.944 56.400 -0.070 0.000 0.828 284 E CB -0.222 29.471 29.700 -0.011 0.000 0.763 284 E HN 0.338 nan 8.360 nan 0.000 0.478 285 L N 0.562 121.779 121.223 -0.010 0.000 2.131 285 L HA -0.182 4.158 4.340 0.001 0.000 0.210 285 L C 2.083 178.939 176.870 -0.023 0.000 1.092 285 L CA 1.745 56.583 54.840 -0.004 0.000 0.759 285 L CB -0.492 41.596 42.059 0.048 0.000 0.903 285 L HN 0.225 nan 8.230 nan 0.000 0.435 286 Y N 0.233 120.435 120.300 -0.163 0.000 2.286 286 Y HA -0.113 4.437 4.550 -0.000 0.000 0.293 286 Y C 2.345 178.055 175.900 -0.317 0.000 1.124 286 Y CA 1.315 59.289 58.100 -0.210 0.000 1.178 286 Y CB -0.155 38.191 38.460 -0.190 0.000 1.010 286 Y HN 0.098 nan 8.280 nan 0.000 0.536 287 L N 0.015 120.951 121.223 -0.478 0.000 2.291 287 L HA -0.107 4.234 4.340 0.001 0.000 0.214 287 L C 2.455 179.098 176.870 -0.379 0.000 1.120 287 L CA 1.200 55.726 54.840 -0.524 0.000 0.799 287 L CB -0.645 41.170 42.059 -0.407 0.000 0.925 287 L HN 0.335 nan 8.230 nan 0.000 0.446 288 S N -1.617 113.917 115.700 -0.277 0.000 2.461 288 S HA 0.006 4.476 4.470 0.001 0.000 0.228 288 S C 0.755 175.223 174.600 -0.219 0.000 1.005 288 S CA 0.087 58.167 58.200 -0.200 0.000 0.942 288 S CB 0.080 63.204 63.200 -0.126 0.000 0.776 288 S HN 0.356 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.024 120.200 -0.293 0.000 2.725 289 E HA 0.000 4.350 4.350 0.001 0.000 0.291 289 E CA 0.000 56.225 56.400 -0.291 0.000 0.976 289 E CB 0.000 29.583 29.700 -0.195 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440