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 1zm8_1_A DATA FIRST_RESID 36 DATA SEQUENCE ISVHLLLGNP SGATPTKLTP DNYLMVKNQY ALSYNNSKGT ANWVAWQLNS DATA SEQUENCE SWLGNAERQD NFRPDKTLPA GWVRVTPSMY SGSGYARGHI APSADRTKTT DATA SEQUENCE EDNAATFLMT NMMPQTPDNN RNTWGNLEDY CRELVSQGKE LYIVAGPNGS DATA SEQUENCE LGKPLKGKVT VPKSTWKIVV VLDSPGSGLE GITANTRVIA VNIPNDPELN DATA SEQUENCE NDWRAYKVSV DELESLTGYD FLSNVSPNIQ TSIESKVDN 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 36 I HA 0.000 nan 4.170 nan 0.000 0.288 36 I C 0.000 176.142 176.117 0.042 0.000 1.063 36 I CA 0.000 61.320 61.300 0.034 0.000 1.566 36 I CB 0.000 38.018 38.000 0.030 0.000 1.214 37 S N 2.026 117.764 115.700 0.064 0.000 2.544 37 S HA 0.292 4.760 4.470 -0.003 0.000 0.290 37 S C 1.871 176.500 174.600 0.049 0.000 1.276 37 S CA 0.425 58.669 58.200 0.073 0.000 1.075 37 S CB 0.915 64.204 63.200 0.149 0.000 0.849 37 S HN 1.932 nan 8.310 nan 0.000 0.494 38 V N 4.065 123.963 119.914 -0.027 0.000 2.568 38 V HA -0.135 3.983 4.120 -0.003 0.000 0.253 38 V C 1.962 178.119 176.094 0.106 0.000 1.072 38 V CA 1.726 64.037 62.300 0.019 0.000 1.084 38 V CB -1.229 30.605 31.823 0.019 0.000 0.676 38 V HN 0.975 nan 8.190 nan 0.000 0.469 39 H N 0.615 119.839 119.070 0.258 0.000 2.491 39 H HA 0.180 4.734 4.556 -0.003 0.000 0.290 39 H C 1.686 177.155 175.328 0.235 0.000 1.050 39 H CA 1.405 57.614 56.048 0.267 0.000 1.309 39 H CB -0.002 29.912 29.762 0.253 0.000 1.392 39 H HN 0.451 nan 8.280 nan 0.000 0.554 40 L N 1.209 122.582 121.223 0.250 0.000 2.848 40 L HA 0.041 4.379 4.340 -0.003 0.000 0.240 40 L C 1.824 178.713 176.870 0.032 0.000 1.232 40 L CA -0.256 54.672 54.840 0.147 0.000 1.031 40 L CB 0.126 42.276 42.059 0.151 0.000 1.338 40 L HN 0.063 nan 8.230 nan 0.000 0.509 41 L N 0.563 121.774 121.223 -0.020 0.000 1.990 41 L HA -0.236 4.102 4.340 -0.003 0.000 0.213 41 L C 2.206 178.961 176.870 -0.193 0.000 1.072 41 L CA 2.115 56.839 54.840 -0.194 0.000 0.755 41 L CB -0.269 41.440 42.059 -0.583 0.000 0.889 41 L HN 0.281 nan 8.230 nan 0.000 0.432 42 L N -0.743 120.370 121.223 -0.183 0.000 2.265 42 L HA 0.120 4.458 4.340 -0.003 0.000 0.215 42 L C 1.237 178.056 176.870 -0.085 0.000 1.117 42 L CA 0.522 55.286 54.840 -0.126 0.000 0.782 42 L CB -1.253 40.761 42.059 -0.075 0.000 0.914 42 L HN 0.615 nan 8.230 nan 0.000 0.441 43 G N -0.393 108.359 108.800 -0.080 0.000 2.343 43 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.465 43 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.465 43 G C -1.347 173.472 174.900 -0.134 0.000 1.282 43 G CA -0.671 44.380 45.100 -0.082 0.000 0.996 43 G HN 0.024 nan 8.290 nan 0.000 0.521 44 N N 1.092 119.715 118.700 -0.128 0.000 2.609 44 N HA 0.489 5.227 4.740 -0.003 0.000 0.234 44 N C -1.114 174.233 175.510 -0.273 0.000 1.001 44 N CA -1.917 51.038 53.050 -0.159 0.000 0.926 44 N CB 1.611 40.114 38.487 0.026 0.000 1.130 44 N HN 0.089 nan 8.380 nan 0.000 0.510 45 P HA -0.151 nan 4.420 nan 0.000 0.218 45 P C 0.667 177.660 177.300 -0.511 0.000 1.152 45 P CA 1.492 64.192 63.100 -0.667 0.000 0.857 45 P CB 0.303 31.380 31.700 -1.039 0.000 0.787 46 S N -3.527 111.984 115.700 -0.315 0.000 2.650 46 S HA 0.429 4.897 4.470 -0.003 0.000 0.240 46 S C 1.302 175.914 174.600 0.019 0.000 1.007 46 S CA 0.107 58.202 58.200 -0.176 0.000 0.984 46 S CB -0.556 62.491 63.200 -0.256 0.000 0.910 46 S HN 0.288 nan 8.310 nan 0.000 0.509 47 G N 1.469 110.290 108.800 0.035 0.000 2.283 47 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.280 47 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.280 47 G C 0.360 175.319 174.900 0.098 0.000 1.029 47 G CA -0.020 45.115 45.100 0.059 0.000 0.840 47 G HN 1.348 nan 8.290 nan 0.000 0.505 48 A N -0.005 122.912 122.820 0.162 0.000 2.498 48 A HA 0.692 5.010 4.320 -0.003 0.000 0.239 48 A C 0.943 178.581 177.584 0.089 0.000 1.068 48 A CA 1.186 53.300 52.037 0.129 0.000 0.766 48 A CB 0.345 19.420 19.000 0.124 0.000 1.003 48 A HN 1.878 nan 8.150 nan 0.000 0.497 49 T N 0.016 114.611 114.554 0.068 0.000 2.863 49 T HA 0.668 5.016 4.350 -0.003 0.000 0.285 49 T C -2.716 171.982 174.700 -0.004 0.000 1.009 49 T CA -1.919 60.208 62.100 0.045 0.000 0.989 49 T CB 2.073 70.984 68.868 0.072 0.000 1.004 49 T HN 0.409 nan 8.240 nan 0.000 0.455 50 P HA 0.157 nan 4.420 nan 0.000 0.238 50 P C -0.210 177.153 177.300 0.106 0.000 1.714 50 P CA -0.076 62.897 63.100 -0.211 0.000 0.908 50 P CB -1.081 30.528 31.700 -0.152 0.000 1.893 51 T N -2.742 111.990 114.554 0.298 0.000 2.841 51 T HA 0.324 4.672 4.350 -0.003 0.000 0.285 51 T C 1.070 176.024 174.700 0.423 0.000 0.991 51 T CA -0.959 61.337 62.100 0.326 0.000 0.966 51 T CB 1.874 70.850 68.868 0.180 0.000 0.962 51 T HN 0.072 nan 8.240 nan 0.000 0.438 52 K N 1.484 122.022 120.400 0.229 0.000 2.442 52 K HA 0.007 4.325 4.320 -0.003 0.000 0.198 52 K C 2.157 178.886 176.600 0.216 0.000 1.044 52 K CA 1.316 57.664 56.287 0.100 0.000 0.948 52 K CB -1.039 31.379 32.500 -0.138 0.000 0.762 52 K HN 0.575 nan 8.250 nan 0.000 0.472 53 L N 1.571 122.901 121.223 0.178 0.000 2.291 53 L HA 0.015 4.353 4.340 -0.003 0.000 0.214 53 L C 1.933 178.895 176.870 0.153 0.000 1.120 53 L CA 1.728 56.653 54.840 0.142 0.000 0.799 53 L CB -1.275 40.848 42.059 0.107 0.000 0.925 53 L HN 0.615 nan 8.230 nan 0.000 0.446 54 T N -3.803 110.875 114.554 0.206 0.000 3.427 54 T HA 0.381 4.729 4.350 -0.003 0.000 0.306 54 T C -1.279 173.560 174.700 0.232 0.000 1.733 54 T CA -0.740 61.467 62.100 0.180 0.000 1.599 54 T CB 0.486 69.455 68.868 0.168 0.000 0.964 54 T HN 0.392 nan 8.240 nan 0.000 0.701 55 P HA -0.098 nan 4.420 nan 0.000 0.217 55 P C 0.335 177.521 177.300 -0.190 0.000 1.148 55 P CA 1.193 64.316 63.100 0.039 0.000 0.828 55 P CB 0.235 31.889 31.700 -0.075 0.000 0.783 56 D N -1.419 118.917 120.400 -0.107 0.000 2.349 56 D HA 0.037 4.675 4.640 -0.003 0.000 0.214 56 D C 0.498 176.766 176.300 -0.053 0.000 1.063 56 D CA 0.447 54.355 54.000 -0.153 0.000 0.847 56 D CB -0.369 40.355 40.800 -0.126 0.000 0.933 56 D HN 0.174 nan 8.370 nan 0.000 0.513 57 N N 0.280 119.008 118.700 0.048 0.000 2.620 57 N HA -0.047 4.691 4.740 -0.003 0.000 0.277 57 N C -1.662 173.935 175.510 0.145 0.000 1.726 57 N CA -0.444 52.643 53.050 0.062 0.000 0.840 57 N CB -0.312 38.221 38.487 0.076 0.000 1.379 57 N HN -0.111 nan 8.380 nan 0.000 0.506 58 Y N 1.443 121.782 120.300 0.065 0.000 2.452 58 Y HA 0.427 4.975 4.550 -0.003 0.000 0.348 58 Y C -0.334 175.622 175.900 0.094 0.000 0.985 58 Y CA -0.898 57.300 58.100 0.164 0.000 1.214 58 Y CB 0.340 39.039 38.460 0.398 0.000 1.136 58 Y HN 0.236 nan 8.280 nan 0.000 0.523 59 L N 7.315 128.341 121.223 -0.328 0.000 2.455 59 L HA 0.286 4.624 4.340 -0.003 0.000 0.272 59 L C -0.937 175.645 176.870 -0.480 0.000 1.174 59 L CA 0.646 55.301 54.840 -0.308 0.000 0.869 59 L CB 0.063 42.044 42.059 -0.129 0.000 1.130 59 L HN 0.723 nan 8.230 nan 0.000 0.474 60 M N 5.678 125.129 119.600 -0.249 0.000 2.151 60 M HA 0.391 4.869 4.480 -0.003 0.000 0.290 60 M C -1.293 174.981 176.300 -0.043 0.000 0.965 60 M CA -0.547 54.657 55.300 -0.160 0.000 0.930 60 M CB 1.968 34.530 32.600 -0.063 0.000 1.560 60 M HN 0.227 nan 8.290 nan 0.000 0.438 61 V N 4.117 124.013 119.914 -0.031 0.000 2.384 61 V HA 0.508 4.626 4.120 -0.003 0.000 0.287 61 V C -0.194 175.890 176.094 -0.017 0.000 1.020 61 V CA -0.590 61.726 62.300 0.026 0.000 0.850 61 V CB 1.648 33.506 31.823 0.058 0.000 0.987 61 V HN 0.781 nan 8.190 nan 0.000 0.436 62 K N 2.532 122.891 120.400 -0.067 0.000 2.346 62 K HA 0.400 4.718 4.320 -0.003 0.000 0.238 62 K C 0.819 177.400 176.600 -0.032 0.000 1.039 62 K CA -0.829 55.371 56.287 -0.145 0.000 0.861 62 K CB 1.321 33.568 32.500 -0.422 0.000 1.278 62 K HN 0.458 nan 8.250 nan 0.000 0.460 63 N N 0.617 119.317 118.700 0.000 0.000 2.244 63 N HA -0.171 4.567 4.740 -0.003 0.000 0.183 63 N C 1.106 176.811 175.510 0.324 0.000 1.016 63 N CA 1.690 54.847 53.050 0.178 0.000 0.866 63 N CB 0.282 38.859 38.487 0.150 0.000 0.980 63 N HN 0.396 nan 8.380 nan 0.000 0.430 64 Q N -1.370 118.404 119.800 -0.044 0.000 2.302 64 Q HA 0.177 4.515 4.340 -0.003 0.000 0.202 64 Q C -0.611 174.983 176.000 -0.676 0.000 0.936 64 Q CA 0.868 56.532 55.803 -0.230 0.000 0.886 64 Q CB 0.141 28.743 28.738 -0.225 0.000 0.986 64 Q HN 0.666 nan 8.270 nan 0.000 0.487 65 Y N -4.386 115.584 120.300 -0.551 0.000 2.814 65 Y HA 0.733 5.281 4.550 -0.003 0.000 0.348 65 Y C -1.774 174.056 175.900 -0.116 0.000 1.245 65 Y CA -2.093 55.622 58.100 -0.641 0.000 1.086 65 Y CB 0.328 38.546 38.460 -0.403 0.000 1.373 65 Y HN -0.219 nan 8.280 nan 0.000 0.451 66 A N 1.428 124.455 122.820 0.345 0.000 2.413 66 A HA 0.969 5.287 4.320 -0.003 0.000 0.307 66 A C -1.367 176.460 177.584 0.404 0.000 1.087 66 A CA -0.515 51.734 52.037 0.354 0.000 0.750 66 A CB 1.591 20.835 19.000 0.407 0.000 1.296 66 A HN 1.529 nan 8.150 nan 0.000 0.423 67 L N -1.247 120.046 121.223 0.117 0.000 2.600 67 L HA 0.898 5.236 4.340 -0.003 0.000 0.257 67 L C -0.500 175.911 176.870 -0.764 0.000 1.048 67 L CA -0.629 54.029 54.840 -0.304 0.000 0.869 67 L CB 1.838 43.859 42.059 -0.062 0.000 1.482 67 L HN 0.602 nan 8.230 nan 0.000 0.408 68 S N 0.426 115.322 115.700 -1.340 0.000 2.474 68 S HA 0.564 5.032 4.470 -0.003 0.000 0.321 68 S C -1.158 173.216 174.600 -0.376 0.000 1.080 68 S CA -0.354 57.298 58.200 -0.913 0.000 1.106 68 S CB 0.462 62.894 63.200 -1.281 0.000 0.984 68 S HN 0.610 nan 8.310 nan 0.000 0.464 69 Y N 4.937 125.138 120.300 -0.165 0.000 2.352 69 Y HA 0.555 5.104 4.550 -0.002 0.000 0.326 69 Y C -0.023 175.862 175.900 -0.025 0.000 1.166 69 Y CA -0.817 57.272 58.100 -0.019 0.000 1.182 69 Y CB 1.050 39.624 38.460 0.191 0.000 1.216 69 Y HN 0.701 nan 8.280 nan 0.000 0.474 70 N N 4.848 123.055 118.700 -0.822 0.000 2.626 70 N HA 0.053 4.791 4.740 -0.003 0.000 0.249 70 N C 0.107 175.000 175.510 -1.028 0.000 1.021 70 N CA -0.133 52.520 53.050 -0.661 0.000 0.886 70 N CB 0.447 38.719 38.487 -0.358 0.000 1.149 70 N HN 0.957 nan 8.380 nan 0.000 0.517 71 N N 1.855 119.966 118.700 -0.982 0.000 2.094 71 N HA -0.152 4.586 4.740 -0.003 0.000 0.191 71 N C 1.065 176.240 175.510 -0.559 0.000 1.023 71 N CA 1.845 54.348 53.050 -0.911 0.000 0.857 71 N CB 0.244 37.901 38.487 -1.383 0.000 1.013 71 N HN 0.383 nan 8.380 nan 0.000 0.426 72 S N -0.001 115.434 115.700 -0.441 0.000 2.359 72 S HA -0.088 4.380 4.470 -0.003 0.000 0.224 72 S C 1.681 176.138 174.600 -0.238 0.000 1.035 72 S CA 1.145 59.177 58.200 -0.280 0.000 1.018 72 S CB -0.212 62.863 63.200 -0.209 0.000 0.876 72 S HN 0.442 nan 8.310 nan 0.000 0.448 73 K N 0.117 120.357 120.400 -0.267 0.000 2.296 73 K HA 0.114 4.432 4.320 -0.003 0.000 0.200 73 K C 1.337 177.818 176.600 -0.198 0.000 1.048 73 K CA 0.551 56.712 56.287 -0.210 0.000 0.966 73 K CB -0.140 32.248 32.500 -0.185 0.000 0.754 73 K HN 0.465 nan 8.250 nan 0.000 0.466 74 G N 2.362 111.008 108.800 -0.256 0.000 2.160 74 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.251 74 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.251 74 G C 0.181 175.091 174.900 0.016 0.000 1.008 74 G CA 0.931 45.983 45.100 -0.079 0.000 0.724 74 G HN 0.471 nan 8.290 nan 0.000 0.514 75 T N -3.792 110.689 114.554 -0.122 0.000 2.787 75 T HA 0.890 5.238 4.350 -0.003 0.000 0.297 75 T C 0.152 174.809 174.700 -0.073 0.000 1.221 75 T CA 0.355 62.459 62.100 0.007 0.000 1.006 75 T CB 1.638 70.486 68.868 -0.034 0.000 1.328 75 T HN 1.787 nan 8.240 nan 0.000 0.509 76 A N 0.872 123.719 122.820 0.046 0.000 2.313 76 A HA 0.532 4.850 4.320 -0.003 0.000 0.261 76 A C 1.103 178.675 177.584 -0.019 0.000 1.090 76 A CA -0.689 51.356 52.037 0.014 0.000 0.807 76 A CB -0.054 18.956 19.000 0.017 0.000 1.055 76 A HN 0.876 nan 8.150 nan 0.000 0.492 77 N N -0.444 118.225 118.700 -0.051 0.000 2.402 77 N HA 0.094 4.832 4.740 -0.003 0.000 0.174 77 N C -0.223 175.571 175.510 0.473 0.000 1.027 77 N CA 1.072 54.234 53.050 0.187 0.000 0.891 77 N CB 0.133 38.705 38.487 0.142 0.000 1.016 77 N HN 0.821 nan 8.380 nan 0.000 0.439 78 W N -1.012 120.447 121.300 0.264 0.000 3.298 78 W HA 0.496 5.154 4.660 -0.004 0.000 0.302 78 W C -2.048 174.584 176.519 0.187 0.000 1.255 78 W CA -0.702 56.805 57.345 0.271 0.000 1.196 78 W CB 0.455 30.230 29.460 0.525 0.000 1.364 78 W HN -0.471 nan 8.180 nan 0.000 0.566 79 V N 1.804 122.074 119.914 0.593 0.000 2.638 79 V HA 0.765 4.883 4.120 -0.003 0.000 0.306 79 V C -0.171 176.350 176.094 0.712 0.000 1.052 79 V CA -0.637 61.960 62.300 0.494 0.000 0.885 79 V CB 1.184 33.069 31.823 0.103 0.000 0.999 79 V HN 0.786 nan 8.190 nan 0.000 0.424 80 A N 4.753 128.009 122.820 0.726 0.000 2.342 80 A HA 1.001 5.320 4.320 -0.003 0.000 0.323 80 A C -1.255 176.674 177.584 0.574 0.000 1.125 80 A CA -0.570 51.794 52.037 0.545 0.000 0.785 80 A CB 1.188 20.427 19.000 0.398 0.000 1.221 80 A HN 1.413 nan 8.150 nan 0.000 0.463 81 W N 1.488 122.834 121.300 0.076 0.000 3.363 81 W HA 0.608 5.266 4.660 -0.004 0.000 0.306 81 W C -0.965 175.552 176.519 -0.003 0.000 1.253 81 W CA -0.651 56.678 57.345 -0.028 0.000 1.195 81 W CB 0.862 30.163 29.460 -0.264 0.000 1.366 81 W HN 0.802 nan 8.180 nan 0.000 0.551 82 Q N 2.681 122.620 119.800 0.231 0.000 2.293 82 Q HA 0.564 4.902 4.340 -0.003 0.000 0.251 82 Q C -1.788 174.064 176.000 -0.246 0.000 0.930 82 Q CA -0.661 55.039 55.803 -0.172 0.000 0.893 82 Q CB 1.483 30.242 28.738 0.034 0.000 1.215 82 Q HN 0.745 nan 8.270 nan 0.000 0.425 83 L N 4.702 125.760 121.223 -0.276 0.000 2.482 83 L HA 0.511 4.849 4.340 -0.003 0.000 0.269 83 L C -1.900 174.973 176.870 0.005 0.000 0.967 83 L CA -0.125 54.670 54.840 -0.075 0.000 0.851 83 L CB 1.781 43.786 42.059 -0.090 0.000 1.242 83 L HN 0.935 nan 8.230 nan 0.000 0.404 84 N N 0.984 119.812 118.700 0.213 0.000 3.020 84 N HA 0.365 5.103 4.740 -0.003 0.000 0.248 84 N C -0.000 175.609 175.510 0.165 0.000 1.480 84 N CA -0.302 52.830 53.050 0.135 0.000 0.874 84 N CB 0.776 39.327 38.487 0.107 0.000 1.433 84 N HN 0.128 nan 8.380 nan 0.000 0.530 85 S N -0.427 115.319 115.700 0.076 0.000 2.387 85 S HA -0.208 4.260 4.470 -0.003 0.000 0.230 85 S C 1.567 176.189 174.600 0.036 0.000 1.035 85 S CA 1.767 59.998 58.200 0.052 0.000 1.014 85 S CB -0.753 62.457 63.200 0.016 0.000 0.836 85 S HN 0.762 nan 8.310 nan 0.000 0.466 86 S N -0.198 115.491 115.700 -0.018 0.000 2.469 86 S HA -0.104 4.364 4.470 -0.003 0.000 0.238 86 S C 1.186 175.665 174.600 -0.202 0.000 0.998 86 S CA 0.617 58.732 58.200 -0.143 0.000 0.957 86 S CB -0.680 62.370 63.200 -0.249 0.000 0.764 86 S HN 0.728 nan 8.310 nan 0.000 0.514 87 W N 1.519 122.834 121.300 0.026 0.000 3.256 87 W HA 0.480 5.138 4.660 -0.003 0.000 0.269 87 W C 0.096 176.632 176.519 0.029 0.000 1.310 87 W CA -0.661 56.710 57.345 0.043 0.000 1.673 87 W CB 0.095 29.599 29.460 0.074 0.000 1.115 87 W HN 0.167 nan 8.180 nan 0.000 0.686 88 L N 0.161 121.492 121.223 0.179 0.000 2.317 88 L HA 0.859 5.198 4.340 -0.003 0.000 0.281 88 L C 0.662 177.568 176.870 0.061 0.000 1.024 88 L CA -0.517 54.392 54.840 0.115 0.000 0.810 88 L CB 1.145 43.256 42.059 0.088 0.000 1.240 88 L HN -0.107 nan 8.230 nan 0.000 0.427 89 G N 0.964 109.796 108.800 0.053 0.000 2.871 89 G HA2 0.168 4.126 3.960 -0.003 0.000 0.282 89 G HA3 0.168 4.126 3.960 -0.003 0.000 0.282 89 G C -0.211 174.706 174.900 0.028 0.000 1.212 89 G CA -0.378 44.741 45.100 0.031 0.000 0.812 89 G HN 0.490 nan 8.290 nan 0.000 0.547 90 N N 0.625 119.338 118.700 0.021 0.000 2.280 90 N HA 0.216 4.954 4.740 -0.003 0.000 0.192 90 N C 0.909 176.432 175.510 0.022 0.000 1.109 90 N CA 0.351 53.412 53.050 0.019 0.000 0.855 90 N CB 0.929 39.423 38.487 0.012 0.000 0.974 90 N HN 0.646 nan 8.380 nan 0.000 0.482 91 A N 1.363 124.201 122.820 0.029 0.000 2.540 91 A HA 0.372 4.690 4.320 -0.003 0.000 0.239 91 A C 0.589 178.193 177.584 0.034 0.000 1.061 91 A CA 0.154 52.211 52.037 0.032 0.000 0.758 91 A CB -0.104 18.923 19.000 0.045 0.000 0.991 91 A HN 0.378 nan 8.150 nan 0.000 0.502 92 E N 2.630 122.846 120.200 0.026 0.000 2.151 92 E HA 0.496 4.844 4.350 -0.003 0.000 0.275 92 E C 0.276 176.893 176.600 0.028 0.000 0.936 92 E CA -0.728 55.687 56.400 0.025 0.000 0.777 92 E CB 0.409 30.116 29.700 0.012 0.000 1.108 92 E HN 0.896 nan 8.360 nan 0.000 0.401 93 R N 1.850 122.382 120.500 0.054 0.000 2.585 93 R HA 0.085 4.423 4.340 -0.003 0.000 0.275 93 R C -0.188 176.070 176.300 -0.069 0.000 1.018 93 R CA -0.182 55.966 56.100 0.080 0.000 1.072 93 R CB 0.641 31.063 30.300 0.205 0.000 0.953 93 R HN 0.491 nan 8.270 nan 0.000 0.419 94 Q N 1.419 121.083 119.800 -0.226 0.000 2.247 94 Q HA 0.030 4.368 4.340 -0.003 0.000 0.211 94 Q C -0.659 175.007 176.000 -0.557 0.000 0.861 94 Q CA 0.096 55.721 55.803 -0.295 0.000 0.949 94 Q CB 0.207 28.819 28.738 -0.211 0.000 1.115 94 Q HN 0.758 nan 8.270 nan 0.000 0.507 95 D N 2.664 122.364 120.400 -1.166 0.000 2.692 95 D HA -0.158 4.481 4.640 -0.003 0.000 0.233 95 D C -0.429 175.207 176.300 -1.107 0.000 1.172 95 D CA 0.597 53.628 54.000 -1.614 0.000 0.636 95 D CB -1.395 39.146 40.800 -0.430 0.000 1.028 95 D HN 0.386 nan 8.370 nan 0.000 0.419 96 N N 0.592 118.624 118.700 -1.113 0.000 3.331 96 N HA 0.065 4.803 4.740 -0.003 0.000 0.303 96 N C -0.463 174.891 175.510 -0.260 0.000 1.326 96 N CA -0.350 52.433 53.050 -0.444 0.000 1.207 96 N CB -0.423 37.904 38.487 -0.267 0.000 1.477 96 N HN 0.089 nan 8.380 nan 0.000 0.541 97 F N 2.068 121.976 119.950 -0.071 0.000 2.602 97 F HA 0.045 4.570 4.527 -0.003 0.000 0.385 97 F C 1.530 177.332 175.800 0.003 0.000 1.063 97 F CA 0.147 58.171 58.000 0.040 0.000 1.233 97 F CB 0.405 39.402 39.000 -0.006 0.000 1.067 97 F HN 0.332 nan 8.300 nan 0.000 0.564 98 R N 3.920 124.516 120.500 0.160 0.000 2.692 98 R HA 0.527 4.865 4.340 -0.003 0.000 0.269 98 R C -3.472 172.872 176.300 0.073 0.000 1.030 98 R CA -2.147 54.008 56.100 0.093 0.000 0.882 98 R CB 1.524 31.855 30.300 0.052 0.000 1.250 98 R HN 0.177 nan 8.270 nan 0.000 0.465 99 P HA -0.006 nan 4.420 nan 0.000 0.271 99 P C -0.962 176.352 177.300 0.022 0.000 1.218 99 P CA 0.018 63.143 63.100 0.043 0.000 0.780 99 P CB 0.656 32.381 31.700 0.041 0.000 0.901 100 D N 2.399 122.801 120.400 0.003 0.000 2.352 100 D HA 0.037 4.675 4.640 -0.003 0.000 0.245 100 D C 0.807 177.092 176.300 -0.024 0.000 1.224 100 D CA -0.090 53.900 54.000 -0.018 0.000 0.879 100 D CB 0.446 41.215 40.800 -0.053 0.000 1.057 100 D HN 0.193 nan 8.370 nan 0.000 0.491 101 K N 1.405 121.795 120.400 -0.018 0.000 2.525 101 K HA -0.033 4.285 4.320 -0.003 0.000 0.192 101 K C 1.491 178.069 176.600 -0.037 0.000 1.029 101 K CA 0.525 56.798 56.287 -0.024 0.000 1.029 101 K CB 0.206 32.696 32.500 -0.016 0.000 0.814 101 K HN 0.431 nan 8.250 nan 0.000 0.503 102 T N -1.714 112.818 114.554 -0.037 0.000 3.107 102 T HA 0.172 4.520 4.350 -0.003 0.000 0.249 102 T C 0.652 175.324 174.700 -0.046 0.000 1.096 102 T CA -0.266 61.814 62.100 -0.033 0.000 1.012 102 T CB -0.097 68.762 68.868 -0.015 0.000 0.977 102 T HN -0.043 nan 8.240 nan 0.000 0.527 103 L N 2.153 123.328 121.223 -0.080 0.000 2.426 103 L HA 0.332 4.670 4.340 -0.003 0.000 0.271 103 L C -2.074 174.595 176.870 -0.336 0.000 1.169 103 L CA -2.247 52.499 54.840 -0.155 0.000 0.836 103 L CB 0.069 42.086 42.059 -0.069 0.000 1.112 103 L HN -0.022 nan 8.230 nan 0.000 0.465 104 P HA -0.104 nan 4.420 nan 0.000 0.261 104 P C 0.303 177.220 177.300 -0.638 0.000 1.173 104 P CA 0.247 62.836 63.100 -0.852 0.000 0.760 104 P CB 0.761 31.493 31.700 -1.614 0.000 0.783 105 A N 4.545 127.143 122.820 -0.370 0.000 2.009 105 A HA -0.209 4.109 4.320 -0.003 0.000 0.222 105 A C 2.224 179.709 177.584 -0.166 0.000 1.175 105 A CA 2.319 54.228 52.037 -0.213 0.000 0.651 105 A CB -1.546 17.366 19.000 -0.145 0.000 0.815 105 A HN 0.654 nan 8.150 nan 0.000 0.459 106 G N -2.330 106.331 108.800 -0.232 0.000 2.650 106 G HA2 0.140 4.098 3.960 -0.003 0.000 0.214 106 G HA3 0.140 4.098 3.960 -0.003 0.000 0.214 106 G C 0.268 175.273 174.900 0.176 0.000 1.136 106 G CA -0.079 44.996 45.100 -0.042 0.000 0.789 106 G HN 0.447 nan 8.290 nan 0.000 0.536 107 W N -0.046 121.236 121.300 -0.029 0.000 2.375 107 W HA 0.589 5.248 4.660 -0.002 0.000 0.336 107 W C -0.303 176.219 176.519 0.005 0.000 1.160 107 W CA -2.007 55.334 57.345 -0.007 0.000 1.266 107 W CB 0.582 30.048 29.460 0.010 0.000 1.195 107 W HN -0.319 nan 8.180 nan 0.000 0.599 108 V N 3.998 124.063 119.914 0.251 0.000 2.488 108 V HA 0.197 4.316 4.120 -0.003 0.000 0.277 108 V C 0.587 176.783 176.094 0.171 0.000 1.046 108 V CA -0.675 61.716 62.300 0.151 0.000 0.986 108 V CB 0.048 31.927 31.823 0.094 0.000 0.989 108 V HN 0.333 nan 8.190 nan 0.000 0.475 109 R N 3.563 124.141 120.500 0.130 0.000 2.265 109 R HA 0.419 4.757 4.340 -0.003 0.000 0.314 109 R C -0.582 175.783 176.300 0.109 0.000 1.053 109 R CA -0.578 55.593 56.100 0.117 0.000 0.931 109 R CB 1.133 31.476 30.300 0.071 0.000 1.024 109 R HN 0.549 nan 8.270 nan 0.000 0.457 110 V N 3.194 123.188 119.914 0.134 0.000 2.673 110 V HA 0.013 4.131 4.120 -0.003 0.000 0.303 110 V C 0.868 177.034 176.094 0.119 0.000 1.046 110 V CA 0.378 62.762 62.300 0.140 0.000 1.126 110 V CB 0.862 32.798 31.823 0.189 0.000 0.934 110 V HN 0.946 nan 8.190 nan 0.000 0.487 111 T N 2.940 117.567 114.554 0.122 0.000 2.930 111 T HA 0.495 4.843 4.350 -0.003 0.000 0.290 111 T C -1.691 173.073 174.700 0.105 0.000 1.052 111 T CA -1.935 60.223 62.100 0.098 0.000 1.017 111 T CB 2.228 71.141 68.868 0.075 0.000 1.137 111 T HN 0.422 nan 8.240 nan 0.000 0.511 112 P HA -0.137 nan 4.420 nan 0.000 0.218 112 P C 1.698 179.011 177.300 0.022 0.000 1.149 112 P CA 1.365 64.437 63.100 -0.048 0.000 0.817 112 P CB -0.143 31.524 31.700 -0.056 0.000 0.785 113 S N -0.969 114.760 115.700 0.048 0.000 2.474 113 S HA -0.073 4.395 4.470 -0.003 0.000 0.235 113 S C 1.994 176.644 174.600 0.083 0.000 0.997 113 S CA 0.709 58.939 58.200 0.051 0.000 0.949 113 S CB -1.288 61.934 63.200 0.036 0.000 0.766 113 S HN 0.067 nan 8.310 nan 0.000 0.517 114 M N -0.465 119.215 119.600 0.132 0.000 2.476 114 M HA 0.055 4.533 4.480 -0.003 0.000 0.262 114 M C 1.187 177.533 176.300 0.077 0.000 1.079 114 M CA 1.135 56.493 55.300 0.098 0.000 1.104 114 M CB -0.316 32.342 32.600 0.096 0.000 1.409 114 M HN 0.347 nan 8.290 nan 0.000 0.467 115 Y N -0.231 120.045 120.300 -0.040 0.000 2.436 115 Y HA 0.168 4.717 4.550 -0.002 0.000 0.288 115 Y C 1.371 177.255 175.900 -0.028 0.000 1.112 115 Y CA -0.183 57.894 58.100 -0.038 0.000 1.220 115 Y CB -0.253 38.160 38.460 -0.079 0.000 1.073 115 Y HN -0.056 nan 8.280 nan 0.000 0.552 116 S N 0.590 116.361 115.700 0.118 0.000 2.784 116 S HA 0.214 4.682 4.470 -0.003 0.000 0.322 116 S C 1.285 175.906 174.600 0.035 0.000 1.234 116 S CA 1.018 59.247 58.200 0.049 0.000 1.064 116 S CB -0.462 62.753 63.200 0.025 0.000 0.787 116 S HN 0.783 nan 8.310 nan 0.000 0.506 117 G N 2.398 111.212 108.800 0.023 0.000 2.160 117 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.251 117 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.251 117 G C 0.765 175.672 174.900 0.011 0.000 1.008 117 G CA 0.572 45.678 45.100 0.010 0.000 0.724 117 G HN 1.069 nan 8.290 nan 0.000 0.514 118 S N -1.600 114.120 115.700 0.033 0.000 2.503 118 S HA 0.441 4.909 4.470 -0.003 0.000 0.215 118 S C 2.188 176.786 174.600 -0.005 0.000 1.003 118 S CA 1.329 59.562 58.200 0.055 0.000 0.910 118 S CB 0.506 63.774 63.200 0.113 0.000 0.790 118 S HN 2.295 nan 8.310 nan 0.000 0.514 119 G N -0.117 108.652 108.800 -0.051 0.000 2.175 119 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.244 119 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.244 119 G C -0.261 174.462 174.900 -0.294 0.000 0.982 119 G CA 0.196 45.183 45.100 -0.189 0.000 0.641 119 G HN 0.538 nan 8.290 nan 0.000 0.527 120 Y N 1.035 121.332 120.300 -0.004 0.000 2.377 120 Y HA 0.700 5.248 4.550 -0.004 0.000 0.339 120 Y C 0.691 176.636 175.900 0.075 0.000 1.011 120 Y CA -0.308 57.800 58.100 0.014 0.000 1.093 120 Y CB 1.859 40.305 38.460 -0.024 0.000 1.201 120 Y HN 0.438 nan 8.280 nan 0.000 0.455 121 A N 3.472 126.421 122.820 0.214 0.000 2.322 121 A HA 0.499 4.817 4.320 -0.003 0.000 0.269 121 A C -0.057 177.596 177.584 0.115 0.000 1.094 121 A CA -0.862 51.245 52.037 0.117 0.000 0.807 121 A CB 0.287 19.331 19.000 0.074 0.000 1.047 121 A HN 0.866 nan 8.150 nan 0.000 0.487 122 R N 1.598 122.026 120.500 -0.119 0.000 2.441 122 R HA 0.262 4.600 4.340 -0.003 0.000 0.300 122 R C 0.504 176.707 176.300 -0.161 0.000 1.284 122 R CA 0.285 56.126 56.100 -0.431 0.000 1.069 122 R CB 0.188 29.987 30.300 -0.834 0.000 1.087 122 R HN 0.710 nan 8.270 nan 0.000 0.519 123 G N 2.339 111.095 108.800 -0.074 0.000 2.349 123 G HA2 0.093 4.051 3.960 -0.003 0.000 0.281 123 G HA3 0.093 4.051 3.960 -0.003 0.000 0.281 123 G C -0.501 174.356 174.900 -0.072 0.000 1.182 123 G CA -0.496 44.577 45.100 -0.044 0.000 0.899 123 G HN 0.575 nan 8.290 nan 0.000 0.455 124 H N 1.519 120.546 119.070 -0.073 0.000 2.815 124 H HA 0.112 4.666 4.556 -0.003 0.000 0.350 124 H C 1.258 176.530 175.328 -0.092 0.000 1.080 124 H CA 0.131 56.087 56.048 -0.153 0.000 1.433 124 H CB 1.487 31.114 29.762 -0.225 0.000 1.432 124 H HN 0.392 nan 8.280 nan 0.000 0.592 125 I N 0.903 121.414 120.570 -0.098 0.000 2.499 125 I HA 0.093 4.261 4.170 -0.003 0.000 0.243 125 I C 0.953 176.853 176.117 -0.362 0.000 1.085 125 I CA 0.331 61.607 61.300 -0.040 0.000 1.422 125 I CB 0.054 37.984 38.000 -0.117 0.000 1.165 125 I HN 0.541 nan 8.210 nan 0.000 0.440 126 A N 3.837 126.148 122.820 -0.849 0.000 2.310 126 A HA 0.382 4.700 4.320 -0.003 0.000 0.300 126 A C -2.326 174.783 177.584 -0.791 0.000 1.269 126 A CA -1.408 49.706 52.037 -1.537 0.000 0.909 126 A CB -0.605 17.413 19.000 -1.636 0.000 1.144 126 A HN 0.021 nan 8.150 nan 0.000 0.540 127 P HA 0.037 nan 4.420 nan 0.000 0.271 127 P C 0.994 178.002 177.300 -0.486 0.000 1.218 127 P CA 0.021 62.853 63.100 -0.446 0.000 0.780 127 P CB 1.455 33.004 31.700 -0.250 0.000 0.901 128 S N 2.919 118.208 115.700 -0.686 0.000 2.365 128 S HA -0.217 4.251 4.470 -0.003 0.000 0.225 128 S C 1.964 176.438 174.600 -0.210 0.000 1.039 128 S CA 1.661 59.581 58.200 -0.467 0.000 1.033 128 S CB -1.181 61.736 63.200 -0.472 0.000 0.887 128 S HN 0.553 nan 8.310 nan 0.000 0.447 129 A N 0.353 123.065 122.820 -0.179 0.000 2.225 129 A HA -0.036 4.282 4.320 -0.003 0.000 0.215 129 A C 1.484 179.043 177.584 -0.042 0.000 1.164 129 A CA 1.601 53.593 52.037 -0.076 0.000 0.710 129 A CB -0.518 18.447 19.000 -0.059 0.000 0.780 129 A HN 0.568 nan 8.150 nan 0.000 0.473 130 D N -0.883 119.471 120.400 -0.078 0.000 2.339 130 D HA 0.084 4.722 4.640 -0.003 0.000 0.217 130 D C 0.255 176.569 176.300 0.023 0.000 1.050 130 D CA 0.378 54.369 54.000 -0.015 0.000 0.856 130 D CB 0.291 41.073 40.800 -0.030 0.000 0.922 130 D HN 0.071 nan 8.370 nan 0.000 0.518 131 R N 0.273 120.779 120.500 0.010 0.000 2.639 131 R HA 0.214 4.552 4.340 -0.003 0.000 0.273 131 R C 0.136 176.500 176.300 0.108 0.000 1.732 131 R CA 0.001 56.163 56.100 0.103 0.000 1.586 131 R CB 0.094 30.414 30.300 0.033 0.000 1.263 131 R HN -0.027 nan 8.270 nan 0.000 0.615 132 T N -3.473 111.154 114.554 0.122 0.000 3.200 132 T HA 0.122 4.470 4.350 -0.003 0.000 0.284 132 T C 1.280 176.030 174.700 0.083 0.000 1.009 132 T CA -0.411 61.741 62.100 0.087 0.000 0.907 132 T CB 0.538 69.442 68.868 0.060 0.000 1.120 132 T HN -0.026 nan 8.240 nan 0.000 0.534 133 K N 3.006 123.472 120.400 0.111 0.000 2.031 133 K HA 0.052 4.370 4.320 -0.003 0.000 0.205 133 K C 1.031 177.655 176.600 0.040 0.000 1.049 133 K CA 1.499 57.822 56.287 0.060 0.000 0.939 133 K CB -0.387 32.133 32.500 0.034 0.000 0.717 133 K HN 0.630 nan 8.250 nan 0.000 0.438 134 T N -4.777 109.814 114.554 0.061 0.000 2.887 134 T HA 0.298 4.646 4.350 -0.003 0.000 0.292 134 T C 0.838 175.570 174.700 0.054 0.000 1.087 134 T CA -0.518 61.608 62.100 0.043 0.000 1.009 134 T CB 1.355 70.244 68.868 0.035 0.000 1.203 134 T HN -0.029 nan 8.240 nan 0.000 0.518 135 T N 0.281 114.857 114.554 0.038 0.000 2.777 135 T HA -0.059 4.289 4.350 -0.003 0.000 0.266 135 T C 1.643 176.371 174.700 0.047 0.000 1.040 135 T CA 1.701 63.823 62.100 0.036 0.000 1.141 135 T CB -0.358 68.520 68.868 0.018 0.000 0.868 135 T HN 0.815 nan 8.240 nan 0.000 0.444 136 E N 0.706 120.932 120.200 0.043 0.000 2.072 136 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 136 E C 1.736 178.377 176.600 0.069 0.000 0.985 136 E CA 1.151 57.578 56.400 0.046 0.000 0.801 136 E CB -0.016 29.704 29.700 0.034 0.000 0.750 136 E HN 0.286 nan 8.360 nan 0.000 0.452 137 D N 0.461 120.916 120.400 0.093 0.000 2.106 137 D HA -0.213 4.425 4.640 -0.003 0.000 0.191 137 D C 1.722 178.091 176.300 0.115 0.000 0.997 137 D CA 0.949 55.031 54.000 0.136 0.000 0.834 137 D CB -0.530 40.397 40.800 0.212 0.000 0.956 137 D HN 0.230 nan 8.370 nan 0.000 0.448 138 N N 0.454 119.221 118.700 0.112 0.000 2.120 138 N HA -0.143 4.596 4.740 -0.003 0.000 0.188 138 N C 1.694 177.320 175.510 0.193 0.000 1.024 138 N CA 1.387 54.511 53.050 0.122 0.000 0.852 138 N CB 0.003 38.566 38.487 0.126 0.000 1.003 138 N HN 0.078 nan 8.380 nan 0.000 0.424 139 A N 0.878 123.801 122.820 0.170 0.000 2.019 139 A HA 0.019 4.337 4.320 -0.003 0.000 0.219 139 A C 2.381 180.071 177.584 0.177 0.000 1.164 139 A CA 1.680 53.834 52.037 0.194 0.000 0.644 139 A CB -0.762 18.282 19.000 0.074 0.000 0.805 139 A HN 0.475 nan 8.150 nan 0.000 0.449 140 A N -0.106 122.779 122.820 0.108 0.000 1.933 140 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 140 A C 2.354 180.020 177.584 0.137 0.000 1.175 140 A CA 2.346 54.428 52.037 0.075 0.000 0.628 140 A CB -1.386 17.613 19.000 -0.002 0.000 0.814 140 A HN 0.856 nan 8.150 nan 0.000 0.444 141 T N -4.077 110.523 114.554 0.076 0.000 3.098 141 T HA 0.005 4.353 4.350 -0.003 0.000 0.266 141 T C 1.010 175.515 174.700 -0.325 0.000 1.145 141 T CA 0.933 62.977 62.100 -0.094 0.000 1.092 141 T CB -0.563 68.154 68.868 -0.252 0.000 0.908 141 T HN 0.258 nan 8.240 nan 0.000 0.526 142 F N 0.958 120.854 119.950 -0.090 0.000 2.765 142 F HA 0.480 5.005 4.527 -0.003 0.000 0.302 142 F C 0.795 176.499 175.800 -0.161 0.000 1.111 142 F CA -0.896 56.938 58.000 -0.278 0.000 1.359 142 F CB -0.135 38.611 39.000 -0.424 0.000 1.097 142 F HN 0.096 nan 8.300 nan 0.000 0.577 143 L N 1.059 122.312 121.223 0.050 0.000 2.455 143 L HA -0.015 4.323 4.340 -0.003 0.000 0.272 143 L C 1.604 178.489 176.870 0.025 0.000 1.174 143 L CA -0.464 54.409 54.840 0.056 0.000 0.869 143 L CB 0.521 42.622 42.059 0.071 0.000 1.130 143 L HN 0.103 nan 8.230 nan 0.000 0.474 144 M N 0.900 120.528 119.600 0.046 0.000 2.435 144 M HA -0.117 4.361 4.480 -0.003 0.000 0.262 144 M C 2.153 178.477 176.300 0.040 0.000 1.065 144 M CA 1.492 56.815 55.300 0.037 0.000 1.076 144 M CB -1.476 31.165 32.600 0.070 0.000 1.403 144 M HN 0.815 nan 8.290 nan 0.000 0.454 145 T N -2.446 112.124 114.554 0.027 0.000 3.051 145 T HA -0.086 4.262 4.350 -0.003 0.000 0.269 145 T C 1.334 176.055 174.700 0.035 0.000 1.127 145 T CA 1.287 63.411 62.100 0.041 0.000 1.107 145 T CB -0.491 68.340 68.868 -0.061 0.000 0.898 145 T HN 0.292 nan 8.240 nan 0.000 0.517 146 N N 0.123 118.794 118.700 -0.049 0.000 2.251 146 N HA 0.175 4.913 4.740 -0.003 0.000 0.217 146 N C -0.440 174.950 175.510 -0.201 0.000 1.124 146 N CA -0.253 52.676 53.050 -0.201 0.000 0.843 146 N CB -0.045 38.232 38.487 -0.350 0.000 1.024 146 N HN 0.250 nan 8.380 nan 0.000 0.501 147 M N 1.080 120.614 119.600 -0.110 0.000 2.528 147 M HA 0.449 4.927 4.480 -0.003 0.000 0.321 147 M C -0.561 175.742 176.300 0.005 0.000 1.153 147 M CA -0.523 54.706 55.300 -0.118 0.000 0.951 147 M CB 1.690 34.173 32.600 -0.195 0.000 1.705 147 M HN 0.133 nan 8.290 nan 0.000 0.451 148 M N 1.213 120.814 119.600 0.002 0.000 2.421 148 M HA 0.645 5.123 4.480 -0.003 0.000 0.287 148 M C -2.970 173.376 176.300 0.076 0.000 1.183 148 M CA -1.795 53.520 55.300 0.025 0.000 0.916 148 M CB 2.420 34.946 32.600 -0.123 0.000 1.701 148 M HN 0.132 nan 8.290 nan 0.000 0.470 149 P HA 0.185 nan 4.420 nan 0.000 0.266 149 P C -1.424 175.799 177.300 -0.129 0.000 1.215 149 P CA 0.402 63.453 63.100 -0.081 0.000 0.763 149 P CB 0.493 31.851 31.700 -0.571 0.000 0.806 150 Q N 1.102 120.949 119.800 0.079 0.000 2.372 150 Q HA 0.362 4.700 4.340 -0.003 0.000 0.273 150 Q C -0.155 175.998 176.000 0.254 0.000 1.078 150 Q CA -0.844 55.001 55.803 0.070 0.000 0.806 150 Q CB 1.998 30.673 28.738 -0.105 0.000 1.332 150 Q HN 0.408 nan 8.270 nan 0.000 0.435 151 T N -1.117 113.559 114.554 0.203 0.000 2.930 151 T HA 0.110 4.458 4.350 -0.003 0.000 0.306 151 T C -2.001 172.722 174.700 0.037 0.000 1.045 151 T CA -1.219 60.923 62.100 0.071 0.000 1.134 151 T CB 0.612 69.495 68.868 0.025 0.000 0.961 151 T HN 0.285 nan 8.240 nan 0.000 0.545 152 P HA -0.116 nan 4.420 nan 0.000 0.217 152 P C 1.056 178.383 177.300 0.044 0.000 1.148 152 P CA 1.093 64.208 63.100 0.024 0.000 0.834 152 P CB 0.055 31.755 31.700 -0.001 0.000 0.783 153 D N -1.737 118.685 120.400 0.037 0.000 2.149 153 D HA -0.143 4.495 4.640 -0.003 0.000 0.201 153 D C 1.843 178.194 176.300 0.085 0.000 0.972 153 D CA 0.860 54.895 54.000 0.058 0.000 0.835 153 D CB -0.643 40.185 40.800 0.047 0.000 0.966 153 D HN -0.097 nan 8.370 nan 0.000 0.476 154 N N 0.449 119.190 118.700 0.069 0.000 2.058 154 N HA -0.192 4.546 4.740 -0.003 0.000 0.191 154 N C 1.558 177.158 175.510 0.150 0.000 1.037 154 N CA 1.435 54.537 53.050 0.087 0.000 0.848 154 N CB -0.596 37.897 38.487 0.009 0.000 1.021 154 N HN 0.103 nan 8.380 nan 0.000 0.422 155 N N -0.196 118.564 118.700 0.100 0.000 2.025 155 N HA -0.167 4.571 4.740 -0.003 0.000 0.194 155 N C 1.969 177.594 175.510 0.192 0.000 1.044 155 N CA 2.970 56.107 53.050 0.144 0.000 0.851 155 N CB -0.509 38.035 38.487 0.094 0.000 1.036 155 N HN 0.358 nan 8.380 nan 0.000 0.422 156 R N 0.146 120.730 120.500 0.140 0.000 2.115 156 R HA 0.085 4.423 4.340 -0.003 0.000 0.226 156 R C 1.847 178.230 176.300 0.139 0.000 1.100 156 R CA 1.603 57.779 56.100 0.128 0.000 0.980 156 R CB -1.114 29.243 30.300 0.096 0.000 0.875 156 R HN 0.421 nan 8.270 nan 0.000 0.445 157 N N -1.182 117.609 118.700 0.152 0.000 2.648 157 N HA -0.023 4.715 4.740 -0.003 0.000 0.234 157 N C 1.965 177.604 175.510 0.215 0.000 1.034 157 N CA 1.611 54.758 53.050 0.161 0.000 1.205 157 N CB -0.663 37.905 38.487 0.135 0.000 1.573 157 N HN 0.293 nan 8.380 nan 0.000 0.615 158 T N 1.412 116.109 114.554 0.238 0.000 2.635 158 T HA -0.183 4.165 4.350 -0.003 0.000 0.267 158 T C 1.517 176.429 174.700 0.353 0.000 1.040 158 T CA 1.204 63.492 62.100 0.312 0.000 1.156 158 T CB -0.366 68.671 68.868 0.283 0.000 0.863 158 T HN 0.412 nan 8.240 nan 0.000 0.430 159 W N 1.767 123.130 121.300 0.105 0.000 2.409 159 W HA -0.020 4.638 4.660 -0.002 0.000 0.299 159 W C 2.459 179.010 176.519 0.053 0.000 1.203 159 W CA 1.039 58.421 57.345 0.061 0.000 1.298 159 W CB -0.641 28.838 29.460 0.032 0.000 1.127 159 W HN 0.387 nan 8.180 nan 0.000 0.528 160 G N 0.851 109.809 108.800 0.262 0.000 2.422 160 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.218 160 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.218 160 G C 1.338 176.288 174.900 0.084 0.000 1.146 160 G CA 0.993 46.178 45.100 0.141 0.000 0.769 160 G HN 0.191 nan 8.290 nan 0.000 0.547 161 N N 0.189 118.981 118.700 0.155 0.000 2.244 161 N HA -0.060 4.679 4.740 -0.003 0.000 0.183 161 N C 1.987 177.583 175.510 0.144 0.000 1.016 161 N CA 0.664 53.843 53.050 0.215 0.000 0.866 161 N CB -0.243 38.448 38.487 0.339 0.000 0.980 161 N HN 0.285 nan 8.380 nan 0.000 0.430 162 L N 1.840 122.996 121.223 -0.112 0.000 2.217 162 L HA -0.007 4.331 4.340 -0.003 0.000 0.211 162 L C 1.775 178.416 176.870 -0.382 0.000 1.107 162 L CA 1.458 55.915 54.840 -0.638 0.000 0.783 162 L CB -0.369 41.153 42.059 -0.895 0.000 0.919 162 L HN 0.079 nan 8.230 nan 0.000 0.442 163 E N -0.592 119.439 120.200 -0.282 0.000 2.047 163 E HA -0.189 4.160 4.350 -0.003 0.000 0.191 163 E C 1.672 178.224 176.600 -0.080 0.000 0.987 163 E CA 1.270 57.551 56.400 -0.199 0.000 0.799 163 E CB -0.117 29.484 29.700 -0.164 0.000 0.752 163 E HN 0.522 nan 8.360 nan 0.000 0.449 164 D N 0.233 120.624 120.400 -0.016 0.000 2.117 164 D HA -0.175 4.463 4.640 -0.003 0.000 0.197 164 D C 1.772 178.095 176.300 0.039 0.000 0.987 164 D CA 0.929 54.945 54.000 0.026 0.000 0.829 164 D CB -0.349 40.495 40.800 0.073 0.000 0.961 164 D HN 0.178 nan 8.370 nan 0.000 0.460 165 Y N 1.336 121.608 120.300 -0.046 0.000 2.128 165 Y HA -0.282 4.266 4.550 -0.003 0.000 0.284 165 Y C 2.483 178.330 175.900 -0.087 0.000 1.154 165 Y CA 1.275 59.361 58.100 -0.024 0.000 1.149 165 Y CB -0.396 38.059 38.460 -0.008 0.000 0.976 165 Y HN -0.005 nan 8.280 nan 0.000 0.505 166 C N 0.295 119.560 119.300 -0.058 0.000 2.425 166 C HA -0.151 4.307 4.460 -0.003 0.000 0.277 166 C C 2.698 177.607 174.990 -0.136 0.000 1.280 166 C CA 1.240 60.181 59.018 -0.129 0.000 1.744 166 C CB -1.200 26.454 27.740 -0.143 0.000 1.989 166 C HN 0.512 nan 8.230 nan 0.000 0.491 167 R N 0.503 120.947 120.500 -0.093 0.000 2.115 167 R HA -0.080 4.258 4.340 -0.003 0.000 0.230 167 R C 2.155 178.399 176.300 -0.093 0.000 1.111 167 R CA 0.839 56.900 56.100 -0.065 0.000 0.976 167 R CB -0.198 30.084 30.300 -0.030 0.000 0.870 167 R HN 0.586 nan 8.270 nan 0.000 0.445 168 E N 0.882 120.995 120.200 -0.145 0.000 2.072 168 E HA -0.158 4.191 4.350 -0.003 0.000 0.191 168 E C 2.110 178.590 176.600 -0.200 0.000 0.985 168 E CA 0.932 57.231 56.400 -0.169 0.000 0.801 168 E CB -0.112 29.452 29.700 -0.228 0.000 0.750 168 E HN 0.344 nan 8.360 nan 0.000 0.452 169 L N 0.426 121.481 121.223 -0.280 0.000 2.046 169 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 169 L C 2.576 179.375 176.870 -0.119 0.000 1.077 169 L CA 0.779 55.489 54.840 -0.217 0.000 0.747 169 L CB -0.513 41.413 42.059 -0.220 0.000 0.896 169 L HN -0.006 nan 8.230 nan 0.000 0.432 170 V N -0.071 119.783 119.914 -0.100 0.000 2.343 170 V HA -0.294 3.824 4.120 -0.003 0.000 0.247 170 V C 2.714 178.784 176.094 -0.040 0.000 1.051 170 V CA 2.029 64.296 62.300 -0.055 0.000 1.036 170 V CB -0.611 31.193 31.823 -0.031 0.000 0.654 170 V HN 0.668 nan 8.190 nan 0.000 0.451 171 S N -0.673 114.998 115.700 -0.048 0.000 2.440 171 S HA -0.294 4.174 4.470 -0.003 0.000 0.238 171 S C 1.859 176.438 174.600 -0.034 0.000 1.010 171 S CA 1.672 59.851 58.200 -0.034 0.000 0.972 171 S CB -0.459 62.719 63.200 -0.036 0.000 0.774 171 S HN 0.703 nan 8.310 nan 0.000 0.501 172 Q N 0.432 120.204 119.800 -0.047 0.000 2.297 172 Q HA 0.176 4.514 4.340 -0.003 0.000 0.204 172 Q C 1.364 177.349 176.000 -0.025 0.000 0.962 172 Q CA 0.682 56.462 55.803 -0.038 0.000 0.879 172 Q CB -0.115 28.594 28.738 -0.049 0.000 0.947 172 Q HN 0.872 nan 8.270 nan 0.000 0.462 173 G N 0.674 109.460 108.800 -0.024 0.000 2.159 173 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.170 173 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.170 173 G C -0.316 174.576 174.900 -0.013 0.000 1.007 173 G CA -0.457 44.635 45.100 -0.014 0.000 0.672 173 G HN 0.097 nan 8.290 nan 0.000 0.507 174 K N 0.176 120.562 120.400 -0.023 0.000 2.098 174 K HA 0.581 4.900 4.320 -0.003 0.000 0.257 174 K C -0.142 176.442 176.600 -0.028 0.000 0.999 174 K CA -0.507 55.767 56.287 -0.022 0.000 0.924 174 K CB 1.518 33.997 32.500 -0.035 0.000 1.028 174 K HN 0.256 nan 8.250 nan 0.000 0.466 175 E N 2.480 122.665 120.200 -0.025 0.000 2.187 175 E HA 0.332 4.680 4.350 -0.003 0.000 0.268 175 E C -1.340 175.194 176.600 -0.109 0.000 0.896 175 E CA -0.560 55.804 56.400 -0.061 0.000 0.766 175 E CB 0.902 30.589 29.700 -0.021 0.000 1.142 175 E HN 0.363 nan 8.360 nan 0.000 0.408 176 L N 3.412 124.499 121.223 -0.226 0.000 2.341 176 L HA 0.531 4.869 4.340 -0.003 0.000 0.267 176 L C -1.178 175.377 176.870 -0.526 0.000 1.009 176 L CA -1.175 53.512 54.840 -0.254 0.000 0.819 176 L CB 1.445 43.367 42.059 -0.229 0.000 1.323 176 L HN 0.596 nan 8.230 nan 0.000 0.425 177 Y N 1.947 122.144 120.300 -0.173 0.000 2.326 177 Y HA 0.590 5.137 4.550 -0.003 0.000 0.329 177 Y C -0.257 175.443 175.900 -0.333 0.000 0.973 177 Y CA -0.372 57.608 58.100 -0.200 0.000 1.162 177 Y CB 1.720 40.118 38.460 -0.103 0.000 1.147 177 Y HN 0.296 nan 8.280 nan 0.000 0.456 178 I N 4.015 124.283 120.570 -0.502 0.000 2.530 178 I HA 0.680 4.848 4.170 -0.003 0.000 0.297 178 I C -0.999 174.766 176.117 -0.587 0.000 1.011 178 I CA -1.217 59.632 61.300 -0.751 0.000 1.107 178 I CB 1.950 39.035 38.000 -1.526 0.000 1.285 178 I HN 0.164 nan 8.210 nan 0.000 0.436 179 V N 4.035 123.757 119.914 -0.320 0.000 2.623 179 V HA 0.892 5.010 4.120 -0.003 0.000 0.304 179 V C -0.352 175.791 176.094 0.081 0.000 1.054 179 V CA -0.437 61.868 62.300 0.009 0.000 0.882 179 V CB 1.545 33.435 31.823 0.113 0.000 1.002 179 V HN 0.911 nan 8.190 nan 0.000 0.424 180 A N 2.817 125.705 122.820 0.113 0.000 2.606 180 A HA 1.078 5.396 4.320 -0.003 0.000 0.293 180 A C -0.231 176.977 177.584 -0.627 0.000 1.082 180 A CA -0.053 51.824 52.037 -0.267 0.000 0.685 180 A CB 2.193 21.294 19.000 0.169 0.000 1.284 180 A HN 1.796 nan 8.150 nan 0.000 0.408 181 G N -0.386 107.581 108.800 -1.389 0.000 2.430 181 G HA2 0.719 4.677 3.960 -0.003 0.000 0.300 181 G HA3 0.719 4.677 3.960 -0.003 0.000 0.300 181 G C -3.543 170.843 174.900 -0.858 0.000 1.330 181 G CA -0.432 44.148 45.100 -0.867 0.000 0.813 181 G HN 0.683 nan 8.290 nan 0.000 0.487 182 P HA 0.388 nan 4.420 nan 0.000 0.285 182 P C -1.280 176.193 177.300 0.288 0.000 1.285 182 P CA -0.633 62.427 63.100 -0.066 0.000 0.854 182 P CB 2.430 34.082 31.700 -0.080 0.000 1.180 183 N N -0.841 117.997 118.700 0.230 0.000 2.367 183 N HA 0.422 5.160 4.740 -0.003 0.000 0.278 183 N C -0.422 175.145 175.510 0.094 0.000 1.117 183 N CA 0.432 53.623 53.050 0.235 0.000 0.867 183 N CB 1.950 40.625 38.487 0.313 0.000 1.649 183 N HN 0.802 nan 8.380 nan 0.000 0.479 184 G N 1.198 110.028 108.800 0.051 0.000 2.782 184 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.228 184 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.228 184 G C -1.113 173.775 174.900 -0.020 0.000 1.372 184 G CA 0.009 45.115 45.100 0.010 0.000 0.862 184 G HN 0.933 nan 8.290 nan 0.000 0.547 185 S N -1.294 114.386 115.700 -0.033 0.000 2.540 185 S HA 0.769 5.237 4.470 -0.003 0.000 0.275 185 S C -0.700 173.868 174.600 -0.053 0.000 1.123 185 S CA -0.667 57.497 58.200 -0.059 0.000 0.907 185 S CB 1.177 64.341 63.200 -0.060 0.000 1.081 185 S HN 1.034 nan 8.310 nan 0.000 0.476 186 L N 3.867 125.045 121.223 -0.075 0.000 2.385 186 L HA 0.686 5.024 4.340 -0.003 0.000 0.273 186 L C 1.053 177.896 176.870 -0.045 0.000 0.990 186 L CA -0.292 54.521 54.840 -0.045 0.000 0.821 186 L CB 1.332 43.375 42.059 -0.027 0.000 1.279 186 L HN 1.094 nan 8.230 nan 0.000 0.412 187 G N 3.469 112.257 108.800 -0.020 0.000 2.574 187 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.282 187 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.282 187 G C -0.300 174.578 174.900 -0.037 0.000 1.257 187 G CA -0.186 44.904 45.100 -0.015 0.000 0.956 187 G HN 0.591 nan 8.290 nan 0.000 0.560 188 K N 1.567 121.946 120.400 -0.036 0.000 2.185 188 K HA 0.486 4.804 4.320 -0.003 0.000 0.269 188 K C -2.419 174.134 176.600 -0.078 0.000 0.987 188 K CA -1.483 54.773 56.287 -0.050 0.000 0.865 188 K CB 1.512 33.990 32.500 -0.036 0.000 1.090 188 K HN 0.230 nan 8.250 nan 0.000 0.450 189 P HA -0.074 nan 4.420 nan 0.000 0.265 189 P C -0.540 176.683 177.300 -0.129 0.000 1.187 189 P CA 0.070 63.090 63.100 -0.132 0.000 0.766 189 P CB 0.384 32.014 31.700 -0.117 0.000 0.820 190 L N 3.576 124.689 121.223 -0.184 0.000 2.559 190 L HA -0.032 4.306 4.340 -0.003 0.000 0.274 190 L C 1.078 177.877 176.870 -0.117 0.000 1.205 190 L CA -0.047 54.691 54.840 -0.170 0.000 0.907 190 L CB -0.428 41.452 42.059 -0.299 0.000 1.153 190 L HN 0.470 nan 8.230 nan 0.000 0.490 191 K N 2.472 122.829 120.400 -0.073 0.000 3.020 191 K HA -0.216 4.102 4.320 -0.003 0.000 0.266 191 K C 0.896 177.470 176.600 -0.045 0.000 1.067 191 K CA 0.978 57.239 56.287 -0.045 0.000 0.780 191 K CB -1.742 30.740 32.500 -0.030 0.000 1.220 191 K HN 1.119 nan 8.250 nan 0.000 0.483 192 G N -0.858 107.908 108.800 -0.057 0.000 2.258 192 G HA2 -0.414 3.544 3.960 -0.003 0.000 0.274 192 G HA3 -0.414 3.544 3.960 -0.003 0.000 0.274 192 G C 0.762 175.626 174.900 -0.060 0.000 1.021 192 G CA 1.356 46.423 45.100 -0.055 0.000 0.798 192 G HN 0.452 nan 8.290 nan 0.000 0.507 193 K N -1.437 118.919 120.400 -0.073 0.000 2.567 193 K HA 0.340 4.658 4.320 -0.003 0.000 0.199 193 K C 0.711 177.253 176.600 -0.096 0.000 1.412 193 K CA 0.899 57.145 56.287 -0.069 0.000 1.020 193 K CB 0.614 33.095 32.500 -0.032 0.000 1.487 193 K HN 0.383 nan 8.250 nan 0.000 0.531 194 V N 3.076 122.909 119.914 -0.137 0.000 2.334 194 V HA 0.332 4.450 4.120 -0.003 0.000 0.267 194 V C -0.447 175.513 176.094 -0.225 0.000 1.040 194 V CA -0.742 61.447 62.300 -0.185 0.000 0.866 194 V CB 0.688 32.330 31.823 -0.301 0.000 1.019 194 V HN 0.173 nan 8.190 nan 0.000 0.468 195 T N 4.903 119.347 114.554 -0.184 0.000 2.867 195 T HA 0.178 4.526 4.350 -0.003 0.000 0.297 195 T C 0.267 174.826 174.700 -0.235 0.000 0.989 195 T CA 0.084 62.075 62.100 -0.181 0.000 1.159 195 T CB 0.775 69.560 68.868 -0.139 0.000 0.928 195 T HN 0.400 nan 8.240 nan 0.000 0.538 196 V N 8.779 128.524 119.914 -0.281 0.000 2.455 196 V HA 0.219 4.337 4.120 -0.003 0.000 0.273 196 V C -1.565 174.374 176.094 -0.259 0.000 1.045 196 V CA -1.797 60.266 62.300 -0.395 0.000 0.976 196 V CB 0.629 32.117 31.823 -0.560 0.000 0.993 196 V HN 0.739 nan 8.190 nan 0.000 0.475 197 P HA 0.082 nan 4.420 nan 0.000 0.271 197 P C 0.228 177.467 177.300 -0.100 0.000 1.218 197 P CA -0.245 62.775 63.100 -0.133 0.000 0.780 197 P CB 1.295 32.913 31.700 -0.137 0.000 0.901 198 K N 1.658 122.032 120.400 -0.042 0.000 2.167 198 K HA 0.015 4.333 4.320 -0.003 0.000 0.203 198 K C 0.563 177.160 176.600 -0.004 0.000 1.052 198 K CA 0.764 57.041 56.287 -0.015 0.000 0.956 198 K CB 0.172 32.674 32.500 0.004 0.000 0.735 198 K HN 0.653 nan 8.250 nan 0.000 0.451 199 S N -0.600 115.107 115.700 0.012 0.000 2.579 199 S HA 0.312 4.780 4.470 -0.003 0.000 0.272 199 S C -0.842 173.771 174.600 0.021 0.000 1.141 199 S CA -0.853 57.363 58.200 0.025 0.000 0.843 199 S CB 1.747 65.000 63.200 0.087 0.000 1.122 199 S HN 0.166 nan 8.310 nan 0.000 0.468 200 T N 0.500 115.039 114.554 -0.025 0.000 2.809 200 T HA 0.664 5.012 4.350 -0.003 0.000 0.284 200 T C -0.211 174.594 174.700 0.175 0.000 0.992 200 T CA -0.753 61.254 62.100 -0.156 0.000 0.957 200 T CB 0.470 68.969 68.868 -0.615 0.000 0.942 200 T HN 0.901 nan 8.240 nan 0.000 0.439 201 W N 2.008 123.450 121.300 0.237 0.000 2.671 201 W HA 0.839 5.496 4.660 -0.004 0.000 0.360 201 W C -0.897 175.829 176.519 0.344 0.000 1.128 201 W CA -1.352 56.156 57.345 0.272 0.000 1.184 201 W CB 1.290 30.843 29.460 0.154 0.000 1.415 201 W HN 0.885 nan 8.180 nan 0.000 0.604 202 K N 1.117 121.815 120.400 0.497 0.000 2.572 202 K HA 0.511 4.829 4.320 -0.003 0.000 0.263 202 K C -2.202 174.451 176.600 0.089 0.000 0.932 202 K CA -0.610 55.796 56.287 0.199 0.000 0.838 202 K CB 2.240 34.651 32.500 -0.148 0.000 1.366 202 K HN 0.645 nan 8.250 nan 0.000 0.425 203 I N 3.612 124.169 120.570 -0.022 0.000 2.436 203 I HA 0.366 4.534 4.170 -0.003 0.000 0.289 203 I C -0.899 175.100 176.117 -0.197 0.000 1.010 203 I CA -1.195 60.023 61.300 -0.138 0.000 1.098 203 I CB 2.124 39.971 38.000 -0.255 0.000 1.266 203 I HN 0.231 nan 8.210 nan 0.000 0.434 204 V N 7.092 126.896 119.914 -0.183 0.000 2.376 204 V HA 0.323 4.441 4.120 -0.003 0.000 0.287 204 V C -0.143 175.881 176.094 -0.116 0.000 1.015 204 V CA -0.691 61.488 62.300 -0.202 0.000 0.834 204 V CB 1.898 33.582 31.823 -0.231 0.000 1.001 204 V HN 0.381 nan 8.190 nan 0.000 0.428 205 V N 5.926 125.789 119.914 -0.085 0.000 2.364 205 V HA 0.354 4.472 4.120 -0.003 0.000 0.272 205 V C 0.059 176.155 176.094 0.004 0.000 1.036 205 V CA -0.503 61.786 62.300 -0.018 0.000 0.880 205 V CB 1.739 33.577 31.823 0.024 0.000 0.991 205 V HN 0.616 nan 8.190 nan 0.000 0.460 206 V N 6.830 126.748 119.914 0.006 0.000 2.348 206 V HA 0.331 4.450 4.120 -0.003 0.000 0.270 206 V C 0.292 176.408 176.094 0.037 0.000 1.037 206 V CA -0.480 61.826 62.300 0.010 0.000 0.872 206 V CB 1.164 32.992 31.823 0.009 0.000 1.002 206 V HN 0.624 nan 8.190 nan 0.000 0.464 207 L N 3.896 125.156 121.223 0.062 0.000 2.456 207 L HA 0.171 4.509 4.340 -0.003 0.000 0.272 207 L C 1.372 178.268 176.870 0.043 0.000 1.189 207 L CA -0.243 54.641 54.840 0.073 0.000 0.846 207 L CB 0.511 42.643 42.059 0.122 0.000 1.111 207 L HN 0.649 nan 8.230 nan 0.000 0.475 208 D N 1.402 121.823 120.400 0.035 0.000 2.218 208 D HA -0.060 4.578 4.640 -0.003 0.000 0.204 208 D C 0.865 177.179 176.300 0.024 0.000 0.976 208 D CA 1.324 55.339 54.000 0.025 0.000 0.853 208 D CB 0.261 41.073 40.800 0.020 0.000 0.939 208 D HN 0.711 nan 8.370 nan 0.000 0.481 209 S N 0.330 116.048 115.700 0.031 0.000 2.536 209 S HA 0.540 5.008 4.470 -0.003 0.000 0.271 209 S C -2.898 171.726 174.600 0.041 0.000 1.134 209 S CA -1.382 56.835 58.200 0.029 0.000 0.897 209 S CB 1.881 65.095 63.200 0.023 0.000 1.094 209 S HN -0.330 nan 8.310 nan 0.000 0.473 210 P HA 0.386 nan 4.420 nan 0.000 0.268 210 P C 1.097 178.427 177.300 0.051 0.000 1.204 210 P CA 1.661 64.785 63.100 0.040 0.000 0.768 210 P CB 0.856 32.570 31.700 0.023 0.000 0.842 211 G N 2.597 111.443 108.800 0.076 0.000 2.166 211 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.260 211 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.260 211 G C 1.068 176.010 174.900 0.070 0.000 0.986 211 G CA 0.703 45.850 45.100 0.078 0.000 0.683 211 G HN 0.597 nan 8.290 nan 0.000 0.527 212 S N -0.313 115.430 115.700 0.073 0.000 2.522 212 S HA 0.416 4.884 4.470 -0.003 0.000 0.227 212 S C 2.237 176.859 174.600 0.037 0.000 0.986 212 S CA 1.126 59.355 58.200 0.048 0.000 0.929 212 S CB -0.047 63.178 63.200 0.041 0.000 0.769 212 S HN 2.461 nan 8.310 nan 0.000 0.529 213 G N 2.016 110.851 108.800 0.057 0.000 2.564 213 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.273 213 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.273 213 G C 0.479 175.337 174.900 -0.070 0.000 1.242 213 G CA 0.189 45.279 45.100 -0.017 0.000 0.951 213 G HN 0.481 nan 8.290 nan 0.000 0.564 214 L N 0.843 122.008 121.223 -0.098 0.000 2.131 214 L HA 0.062 4.400 4.340 -0.003 0.000 0.210 214 L C 3.492 180.335 176.870 -0.046 0.000 1.092 214 L CA 2.531 57.317 54.840 -0.090 0.000 0.759 214 L CB -0.953 41.056 42.059 -0.083 0.000 0.903 214 L HN 0.958 nan 8.230 nan 0.000 0.435 215 E N 0.378 120.561 120.200 -0.028 0.000 2.265 215 E HA -0.121 4.227 4.350 -0.003 0.000 0.196 215 E C 2.030 178.627 176.600 -0.005 0.000 0.996 215 E CA 1.068 57.460 56.400 -0.013 0.000 0.832 215 E CB -1.000 28.696 29.700 -0.007 0.000 0.756 215 E HN 0.591 nan 8.360 nan 0.000 0.491 216 G N -0.280 108.520 108.800 -0.001 0.000 3.026 216 G HA2 0.356 4.314 3.960 -0.003 0.000 0.208 216 G HA3 0.356 4.314 3.960 -0.003 0.000 0.208 216 G C 0.498 175.404 174.900 0.011 0.000 1.169 216 G CA -0.077 45.032 45.100 0.014 0.000 0.788 216 G HN 0.462 nan 8.290 nan 0.000 0.533 217 I N 1.970 122.537 120.570 -0.005 0.000 2.382 217 I HA 0.350 4.518 4.170 -0.003 0.000 0.286 217 I C 0.215 176.328 176.117 -0.006 0.000 1.002 217 I CA -0.537 60.759 61.300 -0.007 0.000 1.135 217 I CB 1.903 39.888 38.000 -0.024 0.000 1.288 217 I HN 0.049 nan 8.210 nan 0.000 0.448 218 T N 1.665 116.219 114.554 -0.000 0.000 2.858 218 T HA 0.557 4.905 4.350 -0.003 0.000 0.285 218 T C 1.001 175.702 174.700 0.002 0.000 1.052 218 T CA -0.249 61.851 62.100 0.000 0.000 1.009 218 T CB 1.781 70.651 68.868 0.003 0.000 1.241 218 T HN 0.464 nan 8.240 nan 0.000 0.542 219 A N 0.295 123.117 122.820 0.002 0.000 2.076 219 A HA -0.047 4.271 4.320 -0.003 0.000 0.220 219 A C 1.682 179.269 177.584 0.006 0.000 1.160 219 A CA 1.577 53.616 52.037 0.003 0.000 0.653 219 A CB -1.237 17.765 19.000 0.003 0.000 0.801 219 A HN 0.878 nan 8.150 nan 0.000 0.455 220 N N -1.225 117.479 118.700 0.008 0.000 2.203 220 N HA 0.057 4.795 4.740 -0.003 0.000 0.207 220 N C -0.535 174.984 175.510 0.014 0.000 1.130 220 N CA -0.128 52.928 53.050 0.011 0.000 0.861 220 N CB 0.405 38.899 38.487 0.011 0.000 1.005 220 N HN 0.178 nan 8.380 nan 0.000 0.507 221 T N 1.436 115.997 114.554 0.012 0.000 2.902 221 T HA -0.022 4.326 4.350 -0.003 0.000 0.301 221 T C 0.481 175.192 174.700 0.018 0.000 1.012 221 T CA 0.075 62.184 62.100 0.015 0.000 1.151 221 T CB 0.818 69.694 68.868 0.013 0.000 0.946 221 T HN 0.160 nan 8.240 nan 0.000 0.542 222 R N 2.717 123.232 120.500 0.024 0.000 2.370 222 R HA 0.308 4.646 4.340 -0.003 0.000 0.309 222 R C -1.241 175.072 176.300 0.022 0.000 1.059 222 R CA -0.101 56.017 56.100 0.031 0.000 0.981 222 R CB 0.134 30.462 30.300 0.046 0.000 0.972 222 R HN 0.396 nan 8.270 nan 0.000 0.437 223 V N 7.413 127.338 119.914 0.018 0.000 2.483 223 V HA 0.365 4.483 4.120 -0.003 0.000 0.297 223 V C -0.052 176.045 176.094 0.004 0.000 1.027 223 V CA -0.684 61.615 62.300 -0.002 0.000 0.855 223 V CB 1.801 33.619 31.823 -0.009 0.000 0.995 223 V HN 0.686 nan 8.190 nan 0.000 0.424 224 I N 4.175 124.733 120.570 -0.021 0.000 2.336 224 I HA 0.796 4.964 4.170 -0.003 0.000 0.292 224 I C 0.264 176.354 176.117 -0.044 0.000 0.991 224 I CA -0.351 60.940 61.300 -0.015 0.000 1.227 224 I CB 1.741 39.691 38.000 -0.082 0.000 1.366 224 I HN 0.696 nan 8.210 nan 0.000 0.466 225 A N 6.524 129.352 122.820 0.013 0.000 2.422 225 A HA 0.859 5.177 4.320 -0.003 0.000 0.302 225 A C -0.833 176.811 177.584 0.101 0.000 1.041 225 A CA -0.539 51.509 52.037 0.019 0.000 0.708 225 A CB 1.798 20.794 19.000 -0.008 0.000 1.257 225 A HN 0.594 nan 8.150 nan 0.000 0.414 226 V N -0.296 119.703 119.914 0.142 0.000 3.078 226 V HA 0.722 4.840 4.120 -0.003 0.000 0.311 226 V C -0.662 175.604 176.094 0.287 0.000 1.138 226 V CA -0.855 61.585 62.300 0.234 0.000 1.007 226 V CB 2.139 34.131 31.823 0.283 0.000 1.045 226 V HN 0.915 nan 8.190 nan 0.000 0.432 227 N N 2.222 121.099 118.700 0.294 0.000 2.664 227 N HA 0.494 5.232 4.740 -0.003 0.000 0.257 227 N C -1.309 174.326 175.510 0.208 0.000 1.108 227 N CA -0.557 52.663 53.050 0.282 0.000 0.822 227 N CB 1.043 39.661 38.487 0.218 0.000 1.199 227 N HN 0.798 nan 8.380 nan 0.000 0.529 228 I N 4.392 125.055 120.570 0.154 0.000 2.325 228 I HA 0.292 4.460 4.170 -0.003 0.000 0.291 228 I C -1.861 174.172 176.117 -0.139 0.000 1.019 228 I CA -1.992 59.232 61.300 -0.127 0.000 1.302 228 I CB 1.316 39.317 38.000 0.000 0.000 1.401 228 I HN 0.263 nan 8.210 nan 0.000 0.485 229 P HA -0.006 nan 4.420 nan 0.000 0.271 229 P C -0.611 176.626 177.300 -0.105 0.000 1.220 229 P CA -0.278 62.758 63.100 -0.108 0.000 0.768 229 P CB 0.653 32.309 31.700 -0.074 0.000 0.848 230 N N 3.008 121.678 118.700 -0.050 0.000 3.178 230 N HA 0.046 4.784 4.740 -0.003 0.000 0.300 230 N C -0.751 174.776 175.510 0.029 0.000 1.242 230 N CA 0.185 53.220 53.050 -0.026 0.000 1.192 230 N CB -0.596 37.871 38.487 -0.034 0.000 1.463 230 N HN 0.225 nan 8.380 nan 0.000 0.539 231 D N 0.113 120.516 120.400 0.004 0.000 2.272 231 D HA 0.252 4.890 4.640 -0.003 0.000 0.247 231 D C -1.488 174.819 176.300 0.012 0.000 0.990 231 D CA -1.657 52.355 54.000 0.019 0.000 0.931 231 D CB 1.338 42.148 40.800 0.017 0.000 1.195 231 D HN 0.099 nan 8.370 nan 0.000 0.477 232 P HA -0.087 nan 4.420 nan 0.000 0.215 232 P C -0.306 176.996 177.300 0.004 0.000 1.153 232 P CA 1.280 64.368 63.100 -0.020 0.000 0.853 232 P CB 0.437 32.117 31.700 -0.034 0.000 0.788 233 E N -0.432 119.780 120.200 0.020 0.000 2.165 233 E HA 0.488 4.836 4.350 -0.003 0.000 0.266 233 E C -0.643 175.995 176.600 0.064 0.000 0.889 233 E CA -0.424 55.999 56.400 0.038 0.000 0.756 233 E CB 1.173 30.893 29.700 0.034 0.000 1.131 233 E HN 0.019 nan 8.360 nan 0.000 0.411 234 L N 1.865 123.140 121.223 0.086 0.000 2.327 234 L HA 0.423 4.761 4.340 -0.003 0.000 0.258 234 L C -0.075 176.910 176.870 0.191 0.000 1.024 234 L CA -1.228 53.700 54.840 0.146 0.000 0.825 234 L CB 1.770 43.888 42.059 0.098 0.000 1.386 234 L HN 0.433 nan 8.230 nan 0.000 0.417 235 N N 0.926 119.813 118.700 0.313 0.000 2.475 235 N HA 0.015 4.753 4.740 -0.003 0.000 0.267 235 N C 0.243 175.896 175.510 0.238 0.000 1.169 235 N CA 0.100 53.274 53.050 0.208 0.000 0.947 235 N CB 1.028 39.573 38.487 0.096 0.000 1.061 235 N HN 0.521 nan 8.380 nan 0.000 0.466 236 N N 1.340 120.122 118.700 0.138 0.000 2.381 236 N HA -0.114 4.624 4.740 -0.003 0.000 0.182 236 N C -0.487 175.105 175.510 0.138 0.000 1.025 236 N CA 0.733 53.867 53.050 0.140 0.000 0.888 236 N CB -0.082 38.461 38.487 0.093 0.000 0.965 236 N HN 0.599 nan 8.380 nan 0.000 0.438 237 D N 0.588 121.021 120.400 0.055 0.000 2.316 237 D HA -0.022 4.616 4.640 -0.003 0.000 0.245 237 D C 1.289 177.568 176.300 -0.036 0.000 1.171 237 D CA -0.607 53.336 54.000 -0.096 0.000 0.856 237 D CB 0.319 40.982 40.800 -0.229 0.000 1.090 237 D HN 0.252 nan 8.370 nan 0.000 0.476 238 W N 4.554 125.912 121.300 0.096 0.000 2.392 238 W HA -0.125 4.533 4.660 -0.004 0.000 0.279 238 W C 1.024 177.590 176.519 0.080 0.000 1.225 238 W CA -0.093 57.348 57.345 0.160 0.000 1.233 238 W CB -0.658 28.837 29.460 0.059 0.000 1.122 238 W HN 0.359 nan 8.180 nan 0.000 0.561 239 R N 1.228 121.300 120.500 -0.712 0.000 2.159 239 R HA -0.078 4.260 4.340 -0.003 0.000 0.237 239 R C 2.578 178.703 176.300 -0.293 0.000 1.131 239 R CA 1.659 57.374 56.100 -0.641 0.000 0.982 239 R CB -0.659 29.108 30.300 -0.887 0.000 0.868 239 R HN 0.207 nan 8.270 nan 0.000 0.453 240 A N -0.064 122.550 122.820 -0.344 0.000 2.168 240 A HA -0.098 4.220 4.320 -0.003 0.000 0.215 240 A C 0.619 177.844 177.584 -0.598 0.000 1.152 240 A CA 0.829 52.569 52.037 -0.495 0.000 0.716 240 A CB -0.098 18.502 19.000 -0.667 0.000 0.794 240 A HN 0.325 nan 8.150 nan 0.000 0.465 241 Y N 0.022 120.361 120.300 0.065 0.000 2.696 241 Y HA 0.271 4.819 4.550 -0.003 0.000 0.260 241 Y C 0.339 176.317 175.900 0.131 0.000 1.165 241 Y CA -0.854 57.311 58.100 0.110 0.000 1.189 241 Y CB 0.047 38.601 38.460 0.156 0.000 1.180 241 Y HN 0.066 nan 8.280 nan 0.000 0.538 242 K N 1.504 122.013 120.400 0.181 0.000 2.326 242 K HA 0.423 4.741 4.320 -0.003 0.000 0.275 242 K C 0.023 176.694 176.600 0.119 0.000 1.018 242 K CA -0.152 56.236 56.287 0.170 0.000 0.962 242 K CB 1.109 33.684 32.500 0.124 0.000 0.953 242 K HN 0.111 nan 8.250 nan 0.000 0.475 243 V N -1.756 118.224 119.914 0.111 0.000 3.165 243 V HA 0.548 4.666 4.120 -0.003 0.000 0.309 243 V C -0.455 175.670 176.094 0.051 0.000 1.267 243 V CA -1.114 61.231 62.300 0.075 0.000 1.067 243 V CB 1.647 33.519 31.823 0.081 0.000 1.082 243 V HN 0.839 nan 8.190 nan 0.000 0.451 244 S N -0.478 115.241 115.700 0.032 0.000 2.646 244 S HA 0.542 5.010 4.470 -0.003 0.000 0.276 244 S C 0.837 175.440 174.600 0.006 0.000 1.222 244 S CA 0.028 58.239 58.200 0.019 0.000 1.014 244 S CB 1.425 64.635 63.200 0.016 0.000 0.991 244 S HN 1.117 nan 8.310 nan 0.000 0.533 245 V N 1.352 121.264 119.914 -0.003 0.000 2.407 245 V HA -0.163 3.955 4.120 -0.003 0.000 0.248 245 V C 2.102 178.217 176.094 0.036 0.000 1.055 245 V CA 2.172 64.465 62.300 -0.012 0.000 1.049 245 V CB -0.941 30.882 31.823 -0.001 0.000 0.662 245 V HN 0.860 nan 8.190 nan 0.000 0.455 246 D N -0.327 120.091 120.400 0.030 0.000 2.149 246 D HA -0.212 4.426 4.640 -0.003 0.000 0.198 246 D C 2.156 178.463 176.300 0.012 0.000 0.990 246 D CA 1.507 55.523 54.000 0.026 0.000 0.839 246 D CB -0.113 40.696 40.800 0.014 0.000 0.948 246 D HN 0.598 nan 8.370 nan 0.000 0.460 247 E N 0.251 120.455 120.200 0.007 0.000 2.077 247 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 247 E C 2.308 178.895 176.600 -0.023 0.000 0.989 247 E CA 0.468 56.867 56.400 -0.002 0.000 0.800 247 E CB -0.020 29.687 29.700 0.011 0.000 0.746 247 E HN 0.229 nan 8.360 nan 0.000 0.452 248 L N 0.582 121.788 121.223 -0.029 0.000 2.141 248 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 248 L C 2.293 179.139 176.870 -0.040 0.000 1.094 248 L CA 1.119 55.904 54.840 -0.092 0.000 0.763 248 L CB -0.350 41.595 42.059 -0.190 0.000 0.908 248 L HN 0.185 nan 8.230 nan 0.000 0.437 249 E N -0.655 119.573 120.200 0.048 0.000 2.106 249 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 249 E C 2.323 178.864 176.600 -0.099 0.000 0.984 249 E CA 1.288 57.676 56.400 -0.020 0.000 0.806 249 E CB -0.042 29.666 29.700 0.013 0.000 0.750 249 E HN 0.284 nan 8.360 nan 0.000 0.458 250 S N 0.857 116.517 115.700 -0.067 0.000 2.368 250 S HA -0.133 4.335 4.470 -0.003 0.000 0.224 250 S C 2.007 176.546 174.600 -0.101 0.000 1.029 250 S CA 0.676 58.834 58.200 -0.070 0.000 0.988 250 S CB -0.095 63.081 63.200 -0.041 0.000 0.838 250 S HN 0.171 nan 8.310 nan 0.000 0.462 251 L N 1.688 122.844 121.223 -0.112 0.000 2.017 251 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 251 L C 2.637 179.381 176.870 -0.211 0.000 1.073 251 L CA 2.650 57.413 54.840 -0.128 0.000 0.745 251 L CB -1.089 40.903 42.059 -0.113 0.000 0.894 251 L HN 0.608 nan 8.230 nan 0.000 0.432 252 T N -4.716 109.631 114.554 -0.344 0.000 3.051 252 T HA 0.305 4.653 4.350 -0.003 0.000 0.255 252 T C 1.555 175.842 174.700 -0.688 0.000 1.085 252 T CA 0.469 62.198 62.100 -0.618 0.000 1.109 252 T CB 0.067 68.352 68.868 -0.973 0.000 0.921 252 T HN 0.620 nan 8.240 nan 0.000 0.488 253 G N 0.570 109.128 108.800 -0.404 0.000 2.176 253 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.253 253 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.253 253 G C -0.104 174.702 174.900 -0.157 0.000 0.979 253 G CA 0.202 45.159 45.100 -0.239 0.000 0.641 253 G HN 0.581 nan 8.290 nan 0.000 0.530 254 Y N 0.698 120.822 120.300 -0.294 0.000 2.295 254 Y HA 0.601 5.150 4.550 -0.003 0.000 0.331 254 Y C 0.491 176.050 175.900 -0.568 0.000 1.311 254 Y CA -1.578 56.231 58.100 -0.486 0.000 1.430 254 Y CB 0.639 38.601 38.460 -0.830 0.000 1.339 254 Y HN 0.092 nan 8.280 nan 0.000 0.552 255 D N 0.830 121.015 120.400 -0.358 0.000 2.461 255 D HA 0.272 4.910 4.640 -0.003 0.000 0.240 255 D C -1.297 174.801 176.300 -0.337 0.000 1.094 255 D CA -0.388 53.450 54.000 -0.271 0.000 0.868 255 D CB -0.181 40.538 40.800 -0.134 0.000 1.062 255 D HN 0.121 nan 8.370 nan 0.000 0.530 256 F N 2.886 122.795 119.950 -0.069 0.000 2.378 256 F HA 0.314 4.839 4.527 -0.004 0.000 0.319 256 F C 1.534 177.281 175.800 -0.089 0.000 1.155 256 F CA -0.827 57.112 58.000 -0.103 0.000 1.157 256 F CB 0.521 39.466 39.000 -0.092 0.000 1.252 256 F HN 0.244 nan 8.300 nan 0.000 0.550 257 L N 0.298 121.591 121.223 0.117 0.000 3.781 257 L HA -0.309 4.029 4.340 -0.003 0.000 0.426 257 L C 1.494 178.359 176.870 -0.009 0.000 1.197 257 L CA 0.477 55.332 54.840 0.025 0.000 0.907 257 L CB -2.194 39.882 42.059 0.029 0.000 1.812 257 L HN 0.787 nan 8.230 nan 0.000 0.956 258 S N -2.036 113.644 115.700 -0.032 0.000 2.469 258 S HA -0.087 4.381 4.470 -0.003 0.000 0.238 258 S C 1.371 175.947 174.600 -0.039 0.000 0.998 258 S CA 1.153 59.327 58.200 -0.042 0.000 0.957 258 S CB -0.056 63.106 63.200 -0.063 0.000 0.764 258 S HN 0.637 nan 8.310 nan 0.000 0.514 259 N N 1.074 119.746 118.700 -0.046 0.000 2.412 259 N HA 0.182 4.920 4.740 -0.003 0.000 0.184 259 N C 0.005 175.488 175.510 -0.044 0.000 1.101 259 N CA 0.160 53.182 53.050 -0.046 0.000 0.881 259 N CB 0.112 38.562 38.487 -0.060 0.000 0.969 259 N HN 0.302 nan 8.380 nan 0.000 0.459 260 V N 1.711 121.601 119.914 -0.040 0.000 2.732 260 V HA 0.101 4.219 4.120 -0.003 0.000 0.297 260 V C 0.739 176.820 176.094 -0.023 0.000 1.060 260 V CA -0.943 61.337 62.300 -0.033 0.000 1.038 260 V CB 1.373 33.178 31.823 -0.028 0.000 1.003 260 V HN 0.226 nan 8.190 nan 0.000 0.481 261 S N 4.091 119.779 115.700 -0.020 0.000 2.552 261 S HA 0.103 4.571 4.470 -0.003 0.000 0.289 261 S C -1.751 172.843 174.600 -0.011 0.000 1.304 261 S CA -0.626 57.565 58.200 -0.014 0.000 1.063 261 S CB 0.616 63.809 63.200 -0.012 0.000 0.848 261 S HN 0.591 nan 8.310 nan 0.000 0.499 262 P HA -0.158 nan 4.420 nan 0.000 0.216 262 P C 1.455 178.752 177.300 -0.005 0.000 1.153 262 P CA 1.514 64.609 63.100 -0.007 0.000 0.858 262 P CB -0.080 31.615 31.700 -0.008 0.000 0.789 263 N N -0.438 118.259 118.700 -0.005 0.000 2.069 263 N HA -0.153 4.585 4.740 -0.003 0.000 0.191 263 N C 1.585 177.094 175.510 -0.002 0.000 1.031 263 N CA 1.404 54.452 53.050 -0.003 0.000 0.852 263 N CB -0.787 37.698 38.487 -0.003 0.000 1.018 263 N HN 0.032 nan 8.380 nan 0.000 0.423 264 I N 0.076 120.643 120.570 -0.004 0.000 2.315 264 I HA -0.224 3.944 4.170 -0.003 0.000 0.248 264 I C 2.362 178.478 176.117 -0.002 0.000 1.117 264 I CA 0.833 62.131 61.300 -0.003 0.000 1.404 264 I CB -0.367 37.630 38.000 -0.006 0.000 1.071 264 I HN 0.333 nan 8.210 nan 0.000 0.419 265 Q N 0.275 120.074 119.800 -0.002 0.000 2.061 265 Q HA -0.203 4.135 4.340 -0.003 0.000 0.204 265 Q C 2.253 178.256 176.000 0.005 0.000 0.984 265 Q CA 2.315 58.120 55.803 0.003 0.000 0.846 265 Q CB -0.248 28.492 28.738 0.002 0.000 0.902 265 Q HN 0.473 nan 8.270 nan 0.000 0.421 266 T N 0.488 115.044 114.554 0.003 0.000 2.720 266 T HA -0.155 4.193 4.350 -0.003 0.000 0.268 266 T C 2.081 176.784 174.700 0.005 0.000 1.037 266 T CA 1.532 63.635 62.100 0.004 0.000 1.144 266 T CB -0.211 68.658 68.868 0.001 0.000 0.864 266 T HN 0.211 nan 8.240 nan 0.000 0.444 267 S N 1.567 117.269 115.700 0.004 0.000 2.356 267 S HA -0.037 4.431 4.470 -0.003 0.000 0.223 267 S C 2.185 176.788 174.600 0.006 0.000 1.032 267 S CA 1.432 59.634 58.200 0.004 0.000 1.005 267 S CB -0.432 62.770 63.200 0.003 0.000 0.867 267 S HN 0.730 nan 8.310 nan 0.000 0.449 268 I N -0.148 120.425 120.570 0.006 0.000 2.716 268 I HA 0.100 4.268 4.170 -0.003 0.000 0.259 268 I C 1.616 177.739 176.117 0.008 0.000 1.172 268 I CA 1.117 62.422 61.300 0.007 0.000 1.478 268 I CB -0.452 37.550 38.000 0.005 0.000 1.104 268 I HN 0.146 nan 8.210 nan 0.000 0.439 269 E N 1.857 122.064 120.200 0.011 0.000 2.435 269 E HA -0.052 4.296 4.350 -0.003 0.000 0.195 269 E C 2.117 178.726 176.600 0.014 0.000 1.029 269 E CA 1.055 57.464 56.400 0.016 0.000 0.865 269 E CB 0.134 29.850 29.700 0.027 0.000 0.833 269 E HN 0.693 nan 8.360 nan 0.000 0.510 270 S N 0.477 116.184 115.700 0.011 0.000 2.486 270 S HA 0.060 4.528 4.470 -0.003 0.000 0.220 270 S C 0.874 175.480 174.600 0.010 0.000 1.011 270 S CA -0.046 58.160 58.200 0.010 0.000 0.921 270 S CB 0.096 63.300 63.200 0.007 0.000 0.785 270 S HN -0.030 nan 8.310 nan 0.000 0.517 271 K N 0.933 121.340 120.400 0.011 0.000 2.090 271 K HA 0.626 4.944 4.320 -0.003 0.000 0.250 271 K C -1.116 175.494 176.600 0.017 0.000 1.004 271 K CA -0.690 55.604 56.287 0.012 0.000 0.919 271 K CB 1.434 33.941 32.500 0.012 0.000 1.045 271 K HN -0.023 nan 8.250 nan 0.000 0.471 272 V N 1.325 121.250 119.914 0.019 0.000 2.555 272 V HA 0.038 4.156 4.120 -0.003 0.000 0.302 272 V C -0.520 175.593 176.094 0.031 0.000 1.038 272 V CA -0.860 61.456 62.300 0.027 0.000 0.887 272 V CB 1.621 33.459 31.823 0.024 0.000 0.991 272 V HN 0.750 nan 8.190 nan 0.000 0.434 273 D N 4.142 124.571 120.400 0.048 0.000 2.502 273 D HA 0.245 4.883 4.640 -0.003 0.000 0.249 273 D C 0.402 176.726 176.300 0.040 0.000 1.188 273 D CA 1.190 55.226 54.000 0.059 0.000 0.890 273 D CB 0.224 41.085 40.800 0.102 0.000 1.140 273 D HN 0.838 nan 8.370 nan 0.000 0.505 274 N N 0.000 118.718 118.700 0.029 0.000 1.763 274 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 274 N CA 0.000 53.056 53.050 0.010 0.000 0.885 274 N CB 0.000 38.491 38.487 0.006 0.000 1.341 274 N HN 0.000 nan 8.380 nan 0.000 0.667