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 3jqe_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.540 176.600 -0.100 0.000 1.382 2 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.032 0.000 0.812 3 A N 3.983 126.727 122.820 -0.127 0.000 2.401 3 A HA 0.609 4.887 4.320 -0.070 0.000 0.259 3 A C -2.189 175.261 177.584 -0.224 0.000 1.103 3 A CA -0.939 50.974 52.037 -0.206 0.000 0.789 3 A CB -0.082 18.783 19.000 -0.225 0.000 1.035 3 A HN 0.373 nan 8.150 nan 0.000 0.491 4 P HA 0.439 nan 4.420 nan 0.000 0.274 4 P C -0.557 176.663 177.300 -0.133 0.000 1.256 4 P CA -0.087 62.864 63.100 -0.249 0.000 0.795 4 P CB 1.095 32.545 31.700 -0.415 0.000 1.038 5 A N 0.183 123.037 122.820 0.057 0.000 2.401 5 A HA 0.771 5.049 4.320 -0.070 0.000 0.310 5 A C -1.037 176.675 177.584 0.212 0.000 1.075 5 A CA -0.635 51.453 52.037 0.085 0.000 0.746 5 A CB 1.480 20.515 19.000 0.059 0.000 1.277 5 A HN 0.601 nan 8.150 nan 0.000 0.425 6 A N 0.908 123.820 122.820 0.153 0.000 2.414 6 A HA 0.697 4.975 4.320 -0.070 0.000 0.306 6 A C -1.063 176.570 177.584 0.082 0.000 1.054 6 A CA -0.460 51.608 52.037 0.051 0.000 0.724 6 A CB 1.429 20.329 19.000 -0.167 0.000 1.267 6 A HN 1.202 nan 8.150 nan 0.000 0.418 7 V N 2.142 122.091 119.914 0.059 0.000 2.394 7 V HA 0.487 4.565 4.120 -0.070 0.000 0.282 7 V C -0.395 175.708 176.094 0.014 0.000 1.031 7 V CA -0.359 61.983 62.300 0.069 0.000 0.881 7 V CB 1.353 33.222 31.823 0.077 0.000 0.982 7 V HN 0.636 nan 8.190 nan 0.000 0.451 8 V N 4.180 124.124 119.914 0.050 0.000 2.444 8 V HA 0.448 4.527 4.120 -0.070 0.000 0.294 8 V C 0.375 176.529 176.094 0.100 0.000 1.022 8 V CA -0.597 61.723 62.300 0.035 0.000 0.850 8 V CB 2.107 33.946 31.823 0.026 0.000 0.992 8 V HN 0.997 nan 8.190 nan 0.000 0.426 9 T N 0.737 115.332 114.554 0.069 0.000 2.904 9 T HA 0.523 4.831 4.350 -0.070 0.000 0.290 9 T C 1.036 175.881 174.700 0.241 0.000 1.018 9 T CA 0.300 62.490 62.100 0.150 0.000 1.075 9 T CB 1.330 70.154 68.868 -0.073 0.000 0.986 9 T HN 1.920 nan 8.240 nan 0.000 0.523 10 G N 0.983 110.059 108.800 0.460 0.000 2.393 10 G HA2 -0.030 3.888 3.960 -0.070 0.000 0.299 10 G HA3 -0.030 3.888 3.960 -0.070 0.000 0.299 10 G C 0.703 175.693 174.900 0.150 0.000 0.990 10 G CA 0.071 45.322 45.100 0.252 0.000 1.118 10 G HN 1.531 nan 8.290 nan 0.000 0.513 11 A N -0.750 122.157 122.820 0.145 0.000 2.275 11 A HA 0.688 4.966 4.320 -0.070 0.000 0.212 11 A C 2.374 179.990 177.584 0.053 0.000 1.201 11 A CA 1.262 53.352 52.037 0.089 0.000 0.843 11 A CB -0.071 18.986 19.000 0.094 0.000 0.873 11 A HN 1.697 nan 8.150 nan 0.000 0.492 12 A N -0.008 122.843 122.820 0.052 0.000 1.969 12 A HA 0.105 4.383 4.320 -0.070 0.000 0.218 12 A C 1.126 178.706 177.584 -0.007 0.000 1.169 12 A CA 1.081 53.118 52.037 -0.000 0.000 0.635 12 A CB 0.042 19.030 19.000 -0.021 0.000 0.810 12 A HN 0.458 nan 8.150 nan 0.000 0.445 13 K N -2.713 117.694 120.400 0.012 0.000 2.495 13 K HA 0.584 4.863 4.320 -0.070 0.000 0.268 13 K C -0.053 176.550 176.600 0.006 0.000 1.008 13 K CA -1.048 55.242 56.287 0.004 0.000 0.882 13 K CB 1.863 34.367 32.500 0.007 0.000 1.443 13 K HN 0.236 nan 8.250 nan 0.000 0.447 14 R N -0.363 120.135 120.500 -0.003 0.000 3.835 14 R HA -0.313 3.985 4.340 -0.070 0.000 0.455 14 R C 1.536 177.829 176.300 -0.011 0.000 0.241 14 R CA 1.603 57.698 56.100 -0.009 0.000 1.439 14 R CB -1.532 28.763 30.300 -0.009 0.000 0.987 14 R HN 0.632 nan 8.270 nan 0.000 0.570 15 I N 0.517 121.076 120.570 -0.017 0.000 2.226 15 I HA -0.182 3.946 4.170 -0.070 0.000 0.245 15 I C 2.534 178.646 176.117 -0.009 0.000 1.100 15 I CA 1.831 63.119 61.300 -0.020 0.000 1.374 15 I CB -0.610 37.369 38.000 -0.035 0.000 1.057 15 I HN 0.750 nan 8.210 nan 0.000 0.413 16 G N 0.614 109.416 108.800 0.004 0.000 2.440 16 G HA2 -0.306 3.612 3.960 -0.070 0.000 0.218 16 G HA3 -0.306 3.612 3.960 -0.070 0.000 0.218 16 G C 1.764 176.673 174.900 0.014 0.000 1.154 16 G CA 0.882 45.993 45.100 0.018 0.000 0.767 16 G HN 0.299 nan 8.290 nan 0.000 0.552 17 R N 0.577 121.083 120.500 0.010 0.000 2.081 17 R HA 0.039 4.337 4.340 -0.070 0.000 0.235 17 R C 2.843 179.142 176.300 -0.002 0.000 1.131 17 R CA 1.531 57.632 56.100 0.003 0.000 0.960 17 R CB -0.432 29.865 30.300 -0.005 0.000 0.856 17 R HN 0.274 nan 8.270 nan 0.000 0.436 18 A N 0.987 123.805 122.820 -0.005 0.000 1.933 18 A HA -0.137 4.141 4.320 -0.070 0.000 0.218 18 A C 2.134 179.716 177.584 -0.003 0.000 1.175 18 A CA 1.485 53.520 52.037 -0.005 0.000 0.628 18 A CB -0.463 18.532 19.000 -0.009 0.000 0.814 18 A HN 0.386 nan 8.150 nan 0.000 0.444 19 I N -0.406 120.158 120.570 -0.009 0.000 2.202 19 I HA -0.228 3.901 4.170 -0.070 0.000 0.242 19 I C 2.987 179.093 176.117 -0.018 0.000 1.091 19 I CA 0.959 62.247 61.300 -0.021 0.000 1.368 19 I CB -0.416 37.564 38.000 -0.033 0.000 1.058 19 I HN 0.335 nan 8.210 nan 0.000 0.410 20 A N 0.638 123.456 122.820 -0.003 0.000 1.883 20 A HA -0.176 4.102 4.320 -0.070 0.000 0.217 20 A C 2.461 180.068 177.584 0.039 0.000 1.186 20 A CA 1.993 54.039 52.037 0.015 0.000 0.624 20 A CB -1.090 17.924 19.000 0.024 0.000 0.822 20 A HN 0.233 nan 8.150 nan 0.000 0.444 21 V N -0.021 119.907 119.914 0.023 0.000 2.287 21 V HA -0.285 3.793 4.120 -0.070 0.000 0.248 21 V C 2.565 178.707 176.094 0.080 0.000 1.053 21 V CA 2.524 64.846 62.300 0.036 0.000 1.027 21 V CB -0.613 31.216 31.823 0.009 0.000 0.646 21 V HN 0.670 nan 8.190 nan 0.000 0.447 22 K N -0.517 119.913 120.400 0.050 0.000 2.103 22 K HA -0.058 4.220 4.320 -0.070 0.000 0.204 22 K C 2.110 178.751 176.600 0.068 0.000 1.052 22 K CA 1.052 57.370 56.287 0.052 0.000 0.945 22 K CB -0.130 32.386 32.500 0.026 0.000 0.722 22 K HN 0.362 nan 8.250 nan 0.000 0.443 23 L N 0.120 121.369 121.223 0.043 0.000 2.046 23 L HA -0.221 4.077 4.340 -0.070 0.000 0.208 23 L C 2.717 179.700 176.870 0.189 0.000 1.077 23 L CA 1.290 56.153 54.840 0.037 0.000 0.747 23 L CB -0.566 41.401 42.059 -0.154 0.000 0.896 23 L HN 0.426 nan 8.230 nan 0.000 0.432 24 H N 0.407 119.516 119.070 0.065 0.000 2.353 24 H HA -0.164 4.349 4.556 -0.072 0.000 0.300 24 H C 2.071 177.427 175.328 0.046 0.000 1.090 24 H CA 1.720 57.801 56.048 0.055 0.000 1.327 24 H CB 0.233 30.009 29.762 0.023 0.000 1.383 24 H HN 0.449 nan 8.280 nan 0.000 0.508 25 Q N -0.468 119.424 119.800 0.154 0.000 2.291 25 Q HA -0.069 4.229 4.340 -0.070 0.000 0.206 25 Q C 1.821 177.841 176.000 0.033 0.000 0.976 25 Q CA 1.645 57.498 55.803 0.084 0.000 0.875 25 Q CB 0.206 28.997 28.738 0.088 0.000 0.927 25 Q HN 0.397 nan 8.270 nan 0.000 0.450 26 T N -1.295 113.299 114.554 0.067 0.000 3.088 26 T HA 0.127 4.435 4.350 -0.070 0.000 0.259 26 T C 1.132 175.832 174.700 -0.002 0.000 1.122 26 T CA 0.809 62.953 62.100 0.074 0.000 1.095 26 T CB 0.405 69.381 68.868 0.179 0.000 0.930 26 T HN 0.560 nan 8.240 nan 0.000 0.508 27 G N 0.289 109.051 108.800 -0.064 0.000 2.175 27 G HA2 -0.184 3.734 3.960 -0.070 0.000 0.182 27 G HA3 -0.184 3.734 3.960 -0.070 0.000 0.182 27 G C -0.145 174.591 174.900 -0.274 0.000 1.003 27 G CA -0.788 44.191 45.100 -0.202 0.000 0.666 27 G HN 0.476 nan 8.290 nan 0.000 0.506 28 Y N 1.335 121.521 120.300 -0.190 0.000 2.336 28 Y HA 0.556 5.064 4.550 -0.070 0.000 0.331 28 Y C 1.528 177.267 175.900 -0.268 0.000 1.211 28 Y CA -0.082 57.905 58.100 -0.188 0.000 1.346 28 Y CB 0.560 38.956 38.460 -0.107 0.000 1.271 28 Y HN 0.140 nan 8.280 nan 0.000 0.538 29 R N 1.791 122.146 120.500 -0.241 0.000 2.459 29 R HA 0.577 4.875 4.340 -0.070 0.000 0.281 29 R C -1.088 175.018 176.300 -0.323 0.000 1.050 29 R CA -0.854 54.934 56.100 -0.519 0.000 1.055 29 R CB 0.889 30.393 30.300 -1.327 0.000 1.045 29 R HN 0.501 nan 8.270 nan 0.000 0.495 30 V N -0.934 118.930 119.914 -0.084 0.000 2.709 30 V HA 0.480 4.558 4.120 -0.070 0.000 0.308 30 V C -0.364 175.941 176.094 0.352 0.000 1.062 30 V CA -1.023 61.373 62.300 0.160 0.000 0.901 30 V CB 2.042 33.949 31.823 0.139 0.000 1.003 30 V HN 0.417 nan 8.190 nan 0.000 0.425 31 V N 5.958 126.063 119.914 0.319 0.000 2.348 31 V HA 0.407 4.485 4.120 -0.070 0.000 0.270 31 V C 0.237 176.449 176.094 0.197 0.000 1.037 31 V CA -0.130 62.328 62.300 0.264 0.000 0.872 31 V CB 0.960 32.915 31.823 0.221 0.000 1.002 31 V HN 0.796 nan 8.190 nan 0.000 0.464 32 I N 5.908 126.589 120.570 0.185 0.000 2.278 32 I HA 0.182 4.311 4.170 -0.070 0.000 0.296 32 I C 0.749 177.006 176.117 0.233 0.000 1.121 32 I CA -0.017 61.384 61.300 0.168 0.000 1.267 32 I CB -0.027 38.041 38.000 0.113 0.000 1.447 32 I HN 0.645 nan 8.210 nan 0.000 0.509 33 H N 8.112 127.271 119.070 0.148 0.000 2.732 33 H HA 0.211 4.725 4.556 -0.071 0.000 0.351 33 H C -1.339 174.126 175.328 0.228 0.000 1.090 33 H CA 0.050 56.182 56.048 0.141 0.000 1.431 33 H CB 0.868 30.669 29.762 0.065 0.000 1.447 33 H HN 0.587 nan 8.280 nan 0.000 0.582 34 Y N 2.213 122.032 120.300 -0.801 0.000 2.655 34 Y HA 0.269 4.777 4.550 -0.071 0.000 0.336 34 Y C 0.080 175.683 175.900 -0.496 0.000 1.154 34 Y CA -0.915 56.868 58.100 -0.528 0.000 1.055 34 Y CB 1.195 39.541 38.460 -0.191 0.000 1.295 34 Y HN 0.693 nan 8.280 nan 0.000 0.465 35 H N 0.118 119.047 119.070 -0.235 0.000 2.302 35 H HA 0.263 4.776 4.556 -0.070 0.000 0.252 35 H C 0.083 175.420 175.328 0.015 0.000 1.017 35 H CA 0.393 56.341 56.048 -0.167 0.000 1.404 35 H CB 0.642 30.399 29.762 -0.009 0.000 1.394 35 H HN 0.726 nan 8.280 nan 0.000 0.560 36 N N 0.469 119.085 118.700 -0.140 0.000 2.388 36 N HA 0.024 4.722 4.740 -0.070 0.000 0.176 36 N C 0.118 175.666 175.510 0.063 0.000 1.062 36 N CA 0.265 53.240 53.050 -0.125 0.000 0.895 36 N CB 0.615 38.978 38.487 -0.206 0.000 1.018 36 N HN 0.037 nan 8.380 nan 0.000 0.456 37 S N 1.311 117.085 115.700 0.124 0.000 4.120 37 S HA 0.329 4.757 4.470 -0.070 0.000 0.196 37 S C 1.315 175.801 174.600 -0.190 0.000 1.447 37 S CA -0.363 57.841 58.200 0.006 0.000 0.939 37 S CB 0.327 63.527 63.200 0.000 0.000 1.496 37 S HN 0.313 nan 8.310 nan 0.000 0.460 38 A N 1.876 124.575 122.820 -0.202 0.000 1.873 38 A HA -0.134 4.144 4.320 -0.070 0.000 0.215 38 A C 2.071 179.413 177.584 -0.404 0.000 1.186 38 A CA 1.362 53.087 52.037 -0.519 0.000 0.616 38 A CB -0.366 18.573 19.000 -0.101 0.000 0.823 38 A HN 0.655 nan 8.150 nan 0.000 0.442 39 E N -0.111 119.966 120.200 -0.206 0.000 2.051 39 E HA -0.112 4.196 4.350 -0.070 0.000 0.192 39 E C 2.121 178.628 176.600 -0.155 0.000 0.991 39 E CA 1.074 57.387 56.400 -0.146 0.000 0.799 39 E CB -0.275 29.373 29.700 -0.086 0.000 0.748 39 E HN 0.503 nan 8.360 nan 0.000 0.449 40 A N 1.062 123.792 122.820 -0.150 0.000 1.933 40 A HA -0.076 4.203 4.320 -0.070 0.000 0.218 40 A C 2.352 179.845 177.584 -0.152 0.000 1.175 40 A CA 1.754 53.718 52.037 -0.121 0.000 0.628 40 A CB -0.672 18.277 19.000 -0.085 0.000 0.814 40 A HN 0.424 nan 8.150 nan 0.000 0.444 41 A N -0.793 121.870 122.820 -0.263 0.000 1.929 41 A HA 0.078 4.356 4.320 -0.070 0.000 0.216 41 A C 2.170 179.623 177.584 -0.218 0.000 1.176 41 A CA 1.616 53.483 52.037 -0.282 0.000 0.628 41 A CB -0.690 17.951 19.000 -0.598 0.000 0.816 41 A HN 0.354 nan 8.150 nan 0.000 0.444 42 V N -0.640 119.126 119.914 -0.247 0.000 2.548 42 V HA -0.141 3.937 4.120 -0.070 0.000 0.249 42 V C 2.750 178.786 176.094 -0.096 0.000 1.055 42 V CA 2.035 64.246 62.300 -0.147 0.000 1.065 42 V CB -0.313 31.425 31.823 -0.141 0.000 0.681 42 V HN 0.641 nan 8.190 nan 0.000 0.462 43 S N 0.011 115.651 115.700 -0.100 0.000 2.368 43 S HA -0.175 4.253 4.470 -0.070 0.000 0.225 43 S C 1.964 176.525 174.600 -0.066 0.000 1.030 43 S CA 1.889 60.045 58.200 -0.072 0.000 0.999 43 S CB -0.281 62.878 63.200 -0.067 0.000 0.844 43 S HN 0.438 nan 8.310 nan 0.000 0.459 44 L N 1.975 123.154 121.223 -0.074 0.000 2.017 44 L HA 0.111 4.409 4.340 -0.070 0.000 0.208 44 L C 2.472 179.298 176.870 -0.074 0.000 1.073 44 L CA 2.237 57.035 54.840 -0.069 0.000 0.745 44 L CB -1.300 40.722 42.059 -0.061 0.000 0.894 44 L HN 0.306 nan 8.230 nan 0.000 0.432 45 A N -0.747 122.039 122.820 -0.056 0.000 1.908 45 A HA -0.237 4.041 4.320 -0.070 0.000 0.218 45 A C 1.984 179.548 177.584 -0.034 0.000 1.181 45 A CA 1.934 53.952 52.037 -0.032 0.000 0.627 45 A CB -0.932 18.068 19.000 -0.001 0.000 0.818 45 A HN 0.548 nan 8.150 nan 0.000 0.445 46 D N -0.260 120.118 120.400 -0.036 0.000 2.092 46 D HA -0.141 4.457 4.640 -0.070 0.000 0.193 46 D C 1.969 178.248 176.300 -0.036 0.000 0.994 46 D CA 1.562 55.546 54.000 -0.027 0.000 0.828 46 D CB -0.435 40.348 40.800 -0.029 0.000 0.963 46 D HN 0.637 nan 8.370 nan 0.000 0.450 47 E N -0.057 120.112 120.200 -0.053 0.000 2.085 47 E HA -0.142 4.166 4.350 -0.070 0.000 0.194 47 E C 2.335 178.877 176.600 -0.096 0.000 0.994 47 E CA 0.575 56.938 56.400 -0.061 0.000 0.801 47 E CB -0.079 29.581 29.700 -0.066 0.000 0.743 47 E HN 0.285 nan 8.360 nan 0.000 0.453 48 L N 0.948 122.070 121.223 -0.168 0.000 2.072 48 L HA -0.134 4.164 4.340 -0.070 0.000 0.205 48 L C 2.108 178.890 176.870 -0.148 0.000 1.079 48 L CA 0.604 55.220 54.840 -0.373 0.000 0.752 48 L CB -0.379 41.325 42.059 -0.592 0.000 0.906 48 L HN 0.108 nan 8.230 nan 0.000 0.436 49 N N 0.456 119.135 118.700 -0.034 0.000 2.223 49 N HA -0.202 4.496 4.740 -0.070 0.000 0.185 49 N C 1.754 177.290 175.510 0.043 0.000 1.016 49 N CA 1.077 54.156 53.050 0.048 0.000 0.863 49 N CB -0.105 38.412 38.487 0.050 0.000 0.983 49 N HN 0.300 nan 8.380 nan 0.000 0.429 50 K N 1.049 121.458 120.400 0.015 0.000 2.147 50 K HA -0.164 4.114 4.320 -0.070 0.000 0.205 50 K C 1.807 178.427 176.600 0.033 0.000 1.049 50 K CA 1.180 57.477 56.287 0.017 0.000 0.936 50 K CB 0.128 32.629 32.500 0.001 0.000 0.722 50 K HN 0.007 nan 8.250 nan 0.000 0.446 51 E N 0.306 120.536 120.200 0.049 0.000 2.033 51 E HA -0.016 4.292 4.350 -0.070 0.000 0.189 51 E C -0.265 176.400 176.600 0.108 0.000 0.979 51 E CA 1.050 57.504 56.400 0.090 0.000 0.802 51 E CB 0.380 30.164 29.700 0.140 0.000 0.763 51 E HN 0.086 nan 8.360 nan 0.000 0.449 52 R N 0.393 120.985 120.500 0.153 0.000 2.514 52 R HA 0.311 4.609 4.340 -0.070 0.000 0.296 52 R C -0.951 175.413 176.300 0.106 0.000 1.012 52 R CA -0.259 55.902 56.100 0.103 0.000 0.897 52 R CB 1.906 32.240 30.300 0.057 0.000 1.184 52 R HN 0.157 nan 8.270 nan 0.000 0.440 53 S N 2.753 118.495 115.700 0.070 0.000 2.558 53 S HA -0.038 4.391 4.470 -0.070 0.000 0.293 53 S C 0.545 175.201 174.600 0.093 0.000 1.292 53 S CA -0.337 57.906 58.200 0.071 0.000 1.063 53 S CB 0.257 63.487 63.200 0.051 0.000 0.831 53 S HN 0.842 nan 8.310 nan 0.000 0.499 54 N N 0.558 119.327 118.700 0.115 0.000 2.727 54 N HA -0.167 4.531 4.740 -0.070 0.000 0.249 54 N C 0.466 176.124 175.510 0.246 0.000 1.048 54 N CA 1.171 54.322 53.050 0.170 0.000 0.714 54 N CB -1.882 36.690 38.487 0.143 0.000 0.959 54 N HN 1.044 nan 8.380 nan 0.000 0.544 55 T N -4.108 110.573 114.554 0.212 0.000 3.044 55 T HA 0.554 4.862 4.350 -0.070 0.000 0.260 55 T C 0.394 175.221 174.700 0.212 0.000 1.019 55 T CA 0.410 62.588 62.100 0.130 0.000 0.921 55 T CB 0.897 69.834 68.868 0.115 0.000 1.053 55 T HN 0.471 nan 8.240 nan 0.000 0.533 56 A N 1.283 124.297 122.820 0.323 0.000 2.455 56 A HA 0.801 5.079 4.320 -0.070 0.000 0.300 56 A C -0.671 177.083 177.584 0.283 0.000 1.040 56 A CA -0.757 51.469 52.037 0.316 0.000 0.697 56 A CB 1.863 20.938 19.000 0.126 0.000 1.265 56 A HN 0.933 nan 8.150 nan 0.000 0.407 57 V N 0.230 120.306 119.914 0.270 0.000 3.040 57 V HA 0.925 5.004 4.120 -0.070 0.000 0.312 57 V C 0.059 176.235 176.094 0.137 0.000 1.115 57 V CA -0.519 61.860 62.300 0.132 0.000 0.998 57 V CB 1.077 32.909 31.823 0.015 0.000 1.042 57 V HN 1.709 nan 8.190 nan 0.000 0.433 58 V N -0.288 119.700 119.914 0.124 0.000 2.973 58 V HA 0.863 4.941 4.120 -0.070 0.000 0.314 58 V C -0.016 176.202 176.094 0.206 0.000 1.066 58 V CA -0.370 62.049 62.300 0.198 0.000 1.021 58 V CB 1.326 33.278 31.823 0.215 0.000 1.076 58 V HN 1.615 nan 8.190 nan 0.000 0.462 59 C N 3.889 123.330 119.300 0.234 0.000 2.789 59 C HA 0.407 4.825 4.460 -0.070 0.000 0.367 59 C C -0.542 174.378 174.990 -0.116 0.000 1.062 59 C CA -0.344 58.735 59.018 0.102 0.000 1.297 59 C CB 0.674 28.493 27.740 0.131 0.000 1.794 59 C HN 1.093 nan 8.230 nan 0.000 0.474 60 Q N 3.085 122.691 119.800 -0.322 0.000 2.288 60 Q HA 0.712 5.010 4.340 -0.070 0.000 0.254 60 Q C -0.444 175.419 176.000 -0.228 0.000 0.932 60 Q CA 0.330 55.708 55.803 -0.709 0.000 0.902 60 Q CB 1.792 30.126 28.738 -0.674 0.000 1.203 60 Q HN 1.072 nan 8.270 nan 0.000 0.415 61 A N 3.532 126.271 122.820 -0.136 0.000 2.565 61 A HA 0.256 4.534 4.320 -0.070 0.000 0.298 61 A C -1.500 176.148 177.584 0.107 0.000 1.062 61 A CA -0.797 51.287 52.037 0.078 0.000 0.723 61 A CB 1.198 20.290 19.000 0.153 0.000 1.282 61 A HN 0.674 nan 8.150 nan 0.000 0.400 62 D N 1.545 121.925 120.400 -0.032 0.000 2.351 62 D HA 0.417 5.015 4.640 -0.070 0.000 0.251 62 D C 0.424 176.626 176.300 -0.164 0.000 1.137 62 D CA 0.040 53.855 54.000 -0.308 0.000 0.879 62 D CB 0.803 41.481 40.800 -0.203 0.000 1.181 62 D HN 0.394 nan 8.370 nan 0.000 0.448 63 L N 2.743 123.854 121.223 -0.188 0.000 2.769 63 L HA 0.150 4.448 4.340 -0.070 0.000 0.240 63 L C 0.693 177.525 176.870 -0.064 0.000 1.163 63 L CA -0.181 54.601 54.840 -0.096 0.000 0.962 63 L CB 0.134 42.144 42.059 -0.081 0.000 1.258 63 L HN 0.269 nan 8.230 nan 0.000 0.513 64 T N 0.633 115.141 114.554 -0.077 0.000 2.928 64 T HA -0.032 4.276 4.350 -0.070 0.000 0.305 64 T C 0.437 175.132 174.700 -0.007 0.000 1.035 64 T CA -0.015 62.072 62.100 -0.021 0.000 1.145 64 T CB 0.443 69.305 68.868 -0.010 0.000 0.963 64 T HN 0.125 nan 8.240 nan 0.000 0.545 65 N N 2.032 120.738 118.700 0.010 0.000 2.412 65 N HA 0.237 4.935 4.740 -0.070 0.000 0.254 65 N C -0.327 175.191 175.510 0.014 0.000 1.232 65 N CA 0.406 53.465 53.050 0.014 0.000 0.880 65 N CB 0.297 38.795 38.487 0.018 0.000 1.076 65 N HN 0.804 nan 8.380 nan 0.000 0.458 66 S N 1.878 117.586 115.700 0.014 0.000 2.627 66 S HA 0.288 4.716 4.470 -0.070 0.000 0.268 66 S C 0.066 174.674 174.600 0.015 0.000 1.130 66 S CA -0.949 57.259 58.200 0.013 0.000 0.819 66 S CB 0.420 63.626 63.200 0.011 0.000 1.100 66 S HN 0.435 nan 8.310 nan 0.000 0.465 67 N N 0.538 119.246 118.700 0.013 0.000 2.443 67 N HA -0.049 4.649 4.740 -0.070 0.000 0.184 67 N C 1.615 177.132 175.510 0.012 0.000 1.037 67 N CA 1.471 54.529 53.050 0.014 0.000 0.896 67 N CB -0.443 38.051 38.487 0.011 0.000 0.959 67 N HN 0.873 nan 8.380 nan 0.000 0.442 68 V N -2.480 117.439 119.914 0.009 0.000 3.621 68 V HA 0.207 4.285 4.120 -0.070 0.000 0.285 68 V C 1.825 177.921 176.094 0.002 0.000 1.346 68 V CA -0.033 62.270 62.300 0.005 0.000 1.104 68 V CB -0.443 31.382 31.823 0.004 0.000 0.913 68 V HN -0.026 nan 8.190 nan 0.000 0.432 69 L N 1.751 122.977 121.223 0.005 0.000 2.043 69 L HA 0.019 4.317 4.340 -0.070 0.000 0.212 69 L C -0.061 176.807 176.870 -0.003 0.000 1.075 69 L CA 2.687 57.527 54.840 -0.000 0.000 0.752 69 L CB -1.584 40.480 42.059 0.007 0.000 0.891 69 L HN 0.285 nan 8.230 nan 0.000 0.432 70 P HA -0.158 nan 4.420 nan 0.000 0.215 70 P C 1.578 178.867 177.300 -0.018 0.000 1.153 70 P CA 2.041 65.136 63.100 -0.008 0.000 0.853 70 P CB -0.208 31.493 31.700 0.001 0.000 0.788 71 A N -0.604 122.210 122.820 -0.011 0.000 1.902 71 A HA -0.182 4.096 4.320 -0.070 0.000 0.217 71 A C 2.337 179.915 177.584 -0.010 0.000 1.181 71 A CA 2.207 54.238 52.037 -0.011 0.000 0.623 71 A CB -1.582 17.414 19.000 -0.007 0.000 0.818 71 A HN 0.125 nan 8.150 nan 0.000 0.443 72 S N -0.662 115.033 115.700 -0.010 0.000 2.359 72 S HA -0.236 4.192 4.470 -0.070 0.000 0.224 72 S C 1.956 176.545 174.600 -0.017 0.000 1.035 72 S CA 1.586 59.780 58.200 -0.010 0.000 1.018 72 S CB -0.795 62.397 63.200 -0.013 0.000 0.876 72 S HN 0.728 nan 8.310 nan 0.000 0.448 73 C N 1.286 120.568 119.300 -0.030 0.000 2.446 73 C HA -0.009 4.409 4.460 -0.070 0.000 0.277 73 C C 2.700 177.679 174.990 -0.018 0.000 1.275 73 C CA 0.461 59.455 59.018 -0.040 0.000 1.727 73 C CB -1.201 26.507 27.740 -0.053 0.000 2.010 73 C HN 0.680 nan 8.230 nan 0.000 0.486 74 E N 1.046 121.234 120.200 -0.020 0.000 2.130 74 E HA -0.297 4.011 4.350 -0.070 0.000 0.196 74 E C 2.014 178.620 176.600 0.010 0.000 0.998 74 E CA 1.713 58.106 56.400 -0.011 0.000 0.806 74 E CB -0.103 29.581 29.700 -0.027 0.000 0.738 74 E HN 0.613 nan 8.360 nan 0.000 0.459 75 E N 0.681 120.886 120.200 0.008 0.000 2.106 75 E HA -0.147 4.161 4.350 -0.070 0.000 0.192 75 E C 1.883 178.508 176.600 0.042 0.000 0.984 75 E CA 1.179 57.592 56.400 0.021 0.000 0.806 75 E CB -0.263 29.445 29.700 0.013 0.000 0.750 75 E HN 0.411 nan 8.360 nan 0.000 0.458 76 I N 0.390 120.983 120.570 0.039 0.000 2.163 76 I HA -0.260 3.868 4.170 -0.070 0.000 0.243 76 I C 1.916 178.091 176.117 0.096 0.000 1.085 76 I CA 0.690 62.025 61.300 0.058 0.000 1.347 76 I CB -0.340 37.667 38.000 0.012 0.000 1.044 76 I HN 0.197 nan 8.210 nan 0.000 0.408 77 I N 0.843 121.482 120.570 0.115 0.000 2.179 77 I HA -0.250 3.878 4.170 -0.070 0.000 0.242 77 I C 2.210 178.498 176.117 0.284 0.000 1.088 77 I CA 1.539 62.965 61.300 0.211 0.000 1.357 77 I CB -1.689 36.446 38.000 0.224 0.000 1.051 77 I HN 0.294 nan 8.210 nan 0.000 0.409 78 N N 0.960 119.766 118.700 0.176 0.000 2.149 78 N HA -0.143 4.555 4.740 -0.070 0.000 0.188 78 N C 2.023 177.624 175.510 0.151 0.000 1.019 78 N CA 1.395 54.537 53.050 0.154 0.000 0.857 78 N CB -0.334 38.183 38.487 0.049 0.000 0.997 78 N HN 0.229 nan 8.380 nan 0.000 0.426 79 S N -0.343 115.416 115.700 0.098 0.000 2.382 79 S HA -0.117 4.311 4.470 -0.070 0.000 0.228 79 S C 2.218 176.818 174.600 -0.001 0.000 1.027 79 S CA 0.708 58.932 58.200 0.041 0.000 0.991 79 S CB -0.440 62.784 63.200 0.039 0.000 0.823 79 S HN 0.541 nan 8.310 nan 0.000 0.469 80 C N 0.800 120.134 119.300 0.058 0.000 2.453 80 C HA -0.007 4.411 4.460 -0.070 0.000 0.277 80 C C 2.224 177.180 174.990 -0.056 0.000 1.262 80 C CA 0.442 59.468 59.018 0.013 0.000 1.718 80 C CB -1.630 26.144 27.740 0.057 0.000 2.031 80 C HN 0.589 nan 8.230 nan 0.000 0.480 81 F N 0.854 120.818 119.950 0.023 0.000 2.216 81 F HA -0.050 4.436 4.527 -0.068 0.000 0.300 81 F C 2.751 178.530 175.800 -0.034 0.000 1.085 81 F CA 1.587 59.593 58.000 0.010 0.000 1.326 81 F CB -0.442 38.556 39.000 -0.003 0.000 1.027 81 F HN 0.169 nan 8.300 nan 0.000 0.497 82 R N -0.186 120.373 120.500 0.098 0.000 2.075 82 R HA -0.099 4.199 4.340 -0.070 0.000 0.232 82 R C 2.410 178.646 176.300 -0.107 0.000 1.126 82 R CA 1.191 57.294 56.100 0.004 0.000 0.963 82 R CB -0.627 29.665 30.300 -0.012 0.000 0.858 82 R HN 0.291 nan 8.270 nan 0.000 0.435 83 A N -0.075 122.569 122.820 -0.294 0.000 1.872 83 A HA -0.064 4.214 4.320 -0.070 0.000 0.214 83 A C 1.478 178.736 177.584 -0.543 0.000 1.187 83 A CA 1.106 52.762 52.037 -0.635 0.000 0.614 83 A CB -0.179 18.052 19.000 -1.281 0.000 0.826 83 A HN 0.326 nan 8.150 nan 0.000 0.442 84 F N -2.176 117.781 119.950 0.012 0.000 2.746 84 F HA 0.397 4.884 4.527 -0.068 0.000 0.320 84 F C 1.675 177.460 175.800 -0.025 0.000 1.097 84 F CA 0.285 58.277 58.000 -0.013 0.000 1.195 84 F CB 0.678 39.660 39.000 -0.031 0.000 1.056 84 F HN 0.367 nan 8.300 nan 0.000 0.562 85 G N 2.114 110.985 108.800 0.119 0.000 2.168 85 G HA2 -0.297 3.621 3.960 -0.070 0.000 0.263 85 G HA3 -0.297 3.621 3.960 -0.070 0.000 0.263 85 G C 0.169 175.134 174.900 0.108 0.000 0.977 85 G CA 0.463 45.652 45.100 0.148 0.000 0.659 85 G HN 0.539 nan 8.290 nan 0.000 0.533 86 R N -2.361 118.032 120.500 -0.177 0.000 2.712 86 R HA 0.663 4.962 4.340 -0.070 0.000 0.272 86 R C -1.521 174.300 176.300 -0.798 0.000 1.032 86 R CA -0.447 55.383 56.100 -0.450 0.000 0.874 86 R CB 0.904 31.135 30.300 -0.114 0.000 1.256 86 R HN 0.714 nan 8.270 nan 0.000 0.468 87 C N 1.717 120.544 119.300 -0.789 0.000 2.679 87 C HA 0.400 4.818 4.460 -0.070 0.000 0.354 87 C C 0.013 175.009 174.990 0.011 0.000 1.067 87 C CA -0.401 58.399 59.018 -0.363 0.000 1.317 87 C CB 0.703 28.183 27.740 -0.434 0.000 1.843 87 C HN 0.949 nan 8.230 nan 0.000 0.459 88 D N 2.188 122.693 120.400 0.176 0.000 2.324 88 D HA 0.131 4.729 4.640 -0.070 0.000 0.212 88 D C 0.218 176.760 176.300 0.403 0.000 0.984 88 D CA 0.986 55.152 54.000 0.276 0.000 0.885 88 D CB 0.949 41.891 40.800 0.236 0.000 0.996 88 D HN 0.386 nan 8.370 nan 0.000 0.505 89 V N 1.540 121.619 119.914 0.276 0.000 2.760 89 V HA 0.338 4.416 4.120 -0.070 0.000 0.309 89 V C -1.166 174.847 176.094 -0.134 0.000 1.077 89 V CA -0.899 61.394 62.300 -0.013 0.000 0.910 89 V CB 2.962 34.689 31.823 -0.159 0.000 1.008 89 V HN -0.033 nan 8.190 nan 0.000 0.424 90 L N 5.833 126.807 121.223 -0.414 0.000 2.376 90 L HA 0.801 5.099 4.340 -0.070 0.000 0.275 90 L C -1.043 175.662 176.870 -0.276 0.000 0.987 90 L CA -0.114 54.510 54.840 -0.359 0.000 0.828 90 L CB 1.968 43.682 42.059 -0.575 0.000 1.249 90 L HN 0.414 nan 8.230 nan 0.000 0.409 91 V N 5.016 124.826 119.914 -0.173 0.000 2.357 91 V HA 0.470 4.548 4.120 -0.070 0.000 0.284 91 V C -0.285 175.749 176.094 -0.100 0.000 1.018 91 V CA -0.657 61.562 62.300 -0.134 0.000 0.841 91 V CB 1.344 33.103 31.823 -0.107 0.000 0.991 91 V HN 0.729 nan 8.190 nan 0.000 0.437 92 N N 4.009 122.650 118.700 -0.099 0.000 2.602 92 N HA 0.158 4.856 4.740 -0.070 0.000 0.238 92 N C 0.628 176.110 175.510 -0.047 0.000 1.084 92 N CA 0.073 53.078 53.050 -0.076 0.000 0.952 92 N CB 1.034 39.473 38.487 -0.079 0.000 1.244 92 N HN 0.793 nan 8.380 nan 0.000 0.512 93 N N 1.346 120.033 118.700 -0.023 0.000 2.516 93 N HA 0.081 4.779 4.740 -0.070 0.000 0.197 93 N C 0.231 175.758 175.510 0.029 0.000 1.064 93 N CA -0.154 52.895 53.050 -0.002 0.000 0.866 93 N CB 0.290 38.780 38.487 0.005 0.000 1.255 93 N HN 0.379 nan 8.380 nan 0.000 0.447 94 A N 0.233 123.086 122.820 0.055 0.000 2.561 94 A HA 0.404 4.682 4.320 -0.070 0.000 0.234 94 A C 0.000 177.634 177.584 0.083 0.000 1.055 94 A CA 0.420 52.517 52.037 0.099 0.000 0.756 94 A CB -0.064 19.023 19.000 0.145 0.000 0.986 94 A HN 0.283 nan 8.150 nan 0.000 0.505 95 S N 0.634 116.405 115.700 0.118 0.000 2.584 95 S HA 0.575 5.004 4.470 -0.070 0.000 0.280 95 S C -0.495 174.228 174.600 0.204 0.000 1.162 95 S CA 0.051 58.339 58.200 0.145 0.000 0.951 95 S CB 0.847 64.133 63.200 0.145 0.000 1.108 95 S HN 1.969 nan 8.310 nan 0.000 0.464 96 A N 3.609 126.559 122.820 0.217 0.000 2.354 96 A HA 0.803 5.081 4.320 -0.070 0.000 0.269 96 A C -0.744 177.024 177.584 0.306 0.000 1.109 96 A CA -0.349 51.845 52.037 0.261 0.000 0.800 96 A CB 0.121 19.259 19.000 0.230 0.000 1.045 96 A HN 1.279 nan 8.150 nan 0.000 0.489 97 F N 3.610 123.617 119.950 0.096 0.000 2.915 97 F HA 0.566 5.055 4.527 -0.064 0.000 0.350 97 F C -1.444 174.442 175.800 0.144 0.000 1.248 97 F CA -0.537 57.447 58.000 -0.026 0.000 1.084 97 F CB 1.010 39.934 39.000 -0.125 0.000 1.391 97 F HN 0.755 nan 8.300 nan 0.000 0.548 98 Y N 3.920 124.050 120.300 -0.285 0.000 2.662 98 Y HA 0.705 5.214 4.550 -0.069 0.000 0.334 98 Y C -3.227 172.286 175.900 -0.645 0.000 1.185 98 Y CA -2.936 54.941 58.100 -0.372 0.000 1.074 98 Y CB 0.442 38.788 38.460 -0.190 0.000 1.330 98 Y HN 0.208 nan 8.280 nan 0.000 0.458 99 P HA 0.255 nan 4.420 nan 0.000 0.274 99 P C -0.444 176.622 177.300 -0.391 0.000 1.231 99 P CA -0.131 62.257 63.100 -1.186 0.000 0.790 99 P CB 1.281 32.384 31.700 -0.996 0.000 0.951 100 T N -1.734 112.624 114.554 -0.327 0.000 3.198 100 T HA 0.401 4.709 4.350 -0.070 0.000 0.352 100 T C -2.858 171.782 174.700 -0.101 0.000 1.197 100 T CA -2.168 59.860 62.100 -0.119 0.000 1.427 100 T CB -0.002 68.834 68.868 -0.053 0.000 0.983 100 T HN 0.091 nan 8.240 nan 0.000 0.560 101 P HA 0.219 nan 4.420 nan 0.000 0.266 101 P C 0.948 178.230 177.300 -0.030 0.000 1.195 101 P CA -0.454 62.610 63.100 -0.060 0.000 0.768 101 P CB 0.770 32.437 31.700 -0.055 0.000 0.838 102 L N 1.950 123.165 121.223 -0.014 0.000 2.291 102 L HA -0.002 4.296 4.340 -0.070 0.000 0.214 102 L C 1.235 178.102 176.870 -0.006 0.000 1.120 102 L CA 0.734 55.571 54.840 -0.005 0.000 0.799 102 L CB -0.333 41.727 42.059 0.003 0.000 0.925 102 L HN 0.282 nan 8.230 nan 0.000 0.446 114 K N 2.405 122.766 120.400 -0.064 0.000 2.298 114 K HA 0.445 4.724 4.320 -0.070 0.000 0.280 114 K C 0.973 177.565 176.600 -0.012 0.000 1.032 114 K CA 0.033 56.296 56.287 -0.040 0.000 0.958 114 K CB 1.043 33.507 32.500 -0.060 0.000 0.978 114 K HN 0.280 nan 8.250 nan 0.000 0.472 115 T N -1.174 113.380 114.554 0.001 0.000 2.855 115 T HA -0.042 4.266 4.350 -0.070 0.000 0.314 115 T C 1.279 175.992 174.700 0.022 0.000 1.077 115 T CA -0.728 61.377 62.100 0.009 0.000 1.095 115 T CB 1.028 69.903 68.868 0.011 0.000 0.987 115 T HN 0.317 nan 8.240 nan 0.000 0.546 116 V N 0.857 120.783 119.914 0.020 0.000 2.515 116 V HA -0.104 3.974 4.120 -0.070 0.000 0.250 116 V C 2.635 178.750 176.094 0.035 0.000 1.058 116 V CA 2.332 64.650 62.300 0.029 0.000 1.064 116 V CB -0.885 30.948 31.823 0.018 0.000 0.675 116 V HN 1.063 nan 8.190 nan 0.000 0.461 117 E N -0.676 119.540 120.200 0.027 0.000 2.118 117 E HA -0.221 4.087 4.350 -0.070 0.000 0.195 117 E C 2.121 178.744 176.600 0.039 0.000 0.992 117 E CA 1.909 58.325 56.400 0.026 0.000 0.804 117 E CB -0.129 29.583 29.700 0.019 0.000 0.741 117 E HN 0.665 nan 8.360 nan 0.000 0.458 118 T N 0.877 115.458 114.554 0.046 0.000 2.777 118 T HA -0.136 4.172 4.350 -0.070 0.000 0.266 118 T C 1.819 176.583 174.700 0.106 0.000 1.040 118 T CA 1.269 63.407 62.100 0.063 0.000 1.141 118 T CB -0.119 68.779 68.868 0.050 0.000 0.868 118 T HN 0.267 nan 8.240 nan 0.000 0.444 119 Q N 0.385 120.262 119.800 0.127 0.000 2.084 119 Q HA -0.077 4.221 4.340 -0.070 0.000 0.202 119 Q C 2.555 178.622 176.000 0.112 0.000 0.978 119 Q CA 1.182 57.108 55.803 0.205 0.000 0.844 119 Q CB -0.492 28.374 28.738 0.213 0.000 0.898 119 Q HN 0.330 nan 8.270 nan 0.000 0.426 120 V N 1.261 121.214 119.914 0.066 0.000 2.255 120 V HA -0.334 3.744 4.120 -0.070 0.000 0.247 120 V C 2.339 178.455 176.094 0.037 0.000 1.051 120 V CA 1.985 64.307 62.300 0.035 0.000 1.018 120 V CB -1.124 30.712 31.823 0.022 0.000 0.641 120 V HN 0.445 nan 8.190 nan 0.000 0.445 121 A N -0.579 122.269 122.820 0.046 0.000 1.908 121 A HA -0.265 4.013 4.320 -0.070 0.000 0.218 121 A C 2.190 179.805 177.584 0.052 0.000 1.181 121 A CA 2.125 54.187 52.037 0.041 0.000 0.627 121 A CB -0.448 18.577 19.000 0.041 0.000 0.818 121 A HN 0.670 nan 8.150 nan 0.000 0.445 122 E N -0.506 119.747 120.200 0.088 0.000 2.051 122 E HA -0.035 4.273 4.350 -0.070 0.000 0.189 122 E C 2.023 178.670 176.600 0.079 0.000 0.979 122 E CA 0.987 57.455 56.400 0.114 0.000 0.803 122 E CB -0.217 29.620 29.700 0.228 0.000 0.761 122 E HN 0.596 nan 8.360 nan 0.000 0.451 123 L N 0.804 122.049 121.223 0.037 0.000 2.072 123 L HA -0.117 4.182 4.340 -0.070 0.000 0.205 123 L C 2.293 179.165 176.870 0.005 0.000 1.079 123 L CA 0.479 55.312 54.840 -0.010 0.000 0.752 123 L CB -0.151 41.854 42.059 -0.090 0.000 0.906 123 L HN 0.177 nan 8.230 nan 0.000 0.436 124 I N -0.241 120.330 120.570 0.003 0.000 2.406 124 I HA -0.050 4.078 4.170 -0.070 0.000 0.249 124 I C 2.623 178.740 176.117 0.001 0.000 1.122 124 I CA 1.298 62.593 61.300 -0.008 0.000 1.431 124 I CB -1.949 36.043 38.000 -0.012 0.000 1.087 124 I HN 0.186 nan 8.210 nan 0.000 0.424 125 G N 1.612 110.420 108.800 0.014 0.000 2.480 125 G HA2 -0.302 3.616 3.960 -0.070 0.000 0.216 125 G HA3 -0.302 3.616 3.960 -0.070 0.000 0.216 125 G C 1.761 176.669 174.900 0.013 0.000 1.200 125 G CA 2.082 47.191 45.100 0.016 0.000 0.782 125 G HN 0.459 nan 8.290 nan 0.000 0.554 126 T N -0.904 113.662 114.554 0.021 0.000 2.777 126 T HA -0.085 4.223 4.350 -0.070 0.000 0.266 126 T C 2.058 176.767 174.700 0.015 0.000 1.040 126 T CA 1.450 63.564 62.100 0.023 0.000 1.141 126 T CB -0.301 68.603 68.868 0.061 0.000 0.868 126 T HN 0.203 nan 8.240 nan 0.000 0.444 127 N N 1.298 120.004 118.700 0.011 0.000 2.446 127 N HA 0.267 4.965 4.740 -0.070 0.000 0.179 127 N C 1.578 177.068 175.510 -0.033 0.000 1.054 127 N CA 1.077 54.114 53.050 -0.021 0.000 0.905 127 N CB 0.223 38.671 38.487 -0.066 0.000 0.973 127 N HN 0.685 nan 8.380 nan 0.000 0.448 128 A N -0.342 122.470 122.820 -0.014 0.000 1.704 128 A HA 0.201 4.479 4.320 -0.070 0.000 0.211 128 A C 1.591 179.201 177.584 0.043 0.000 1.792 128 A CA -0.110 51.925 52.037 -0.004 0.000 1.264 128 A CB 0.161 19.143 19.000 -0.030 0.000 1.235 128 A HN -0.044 nan 8.150 nan 0.000 0.440 129 I N 1.181 121.777 120.570 0.043 0.000 2.277 129 I HA -0.041 4.087 4.170 -0.070 0.000 0.243 129 I C 2.908 179.112 176.117 0.144 0.000 1.094 129 I CA 1.579 62.942 61.300 0.104 0.000 1.393 129 I CB -1.684 36.353 38.000 0.062 0.000 1.078 129 I HN 0.331 nan 8.210 nan 0.000 0.417 130 A N 1.769 124.624 122.820 0.058 0.000 1.883 130 A HA -0.138 4.140 4.320 -0.070 0.000 0.217 130 A C 0.247 177.834 177.584 0.004 0.000 1.186 130 A CA 1.875 53.919 52.037 0.012 0.000 0.624 130 A CB -2.117 16.862 19.000 -0.035 0.000 0.822 130 A HN 0.272 nan 8.150 nan 0.000 0.444 131 P HA -0.190 nan 4.420 nan 0.000 0.216 131 P C 1.478 178.802 177.300 0.040 0.000 1.150 131 P CA 1.364 64.464 63.100 0.001 0.000 0.843 131 P CB -0.156 31.546 31.700 0.004 0.000 0.787 132 F N -0.087 119.836 119.950 -0.045 0.000 2.113 132 F HA -0.110 4.374 4.527 -0.072 0.000 0.297 132 F C 1.900 177.684 175.800 -0.026 0.000 1.103 132 F CA 1.374 59.353 58.000 -0.035 0.000 1.248 132 F CB -0.957 38.025 39.000 -0.030 0.000 0.999 132 F HN -0.263 nan 8.300 nan 0.000 0.475 133 L N 0.018 121.127 121.223 -0.190 0.000 2.056 133 L HA -0.208 4.090 4.340 -0.070 0.000 0.207 133 L C 2.508 179.254 176.870 -0.206 0.000 1.078 133 L CA 1.149 55.819 54.840 -0.284 0.000 0.749 133 L CB -0.794 41.224 42.059 -0.068 0.000 0.901 133 L HN 0.234 nan 8.230 nan 0.000 0.433 134 L N -0.859 120.293 121.223 -0.118 0.000 2.083 134 L HA -0.211 4.087 4.340 -0.070 0.000 0.209 134 L C 2.597 179.442 176.870 -0.043 0.000 1.083 134 L CA 1.399 56.198 54.840 -0.069 0.000 0.752 134 L CB -0.745 41.271 42.059 -0.070 0.000 0.899 134 L HN 0.250 nan 8.230 nan 0.000 0.433 135 T N -0.597 113.896 114.554 -0.102 0.000 2.777 135 T HA -0.169 4.139 4.350 -0.070 0.000 0.266 135 T C 1.952 176.612 174.700 -0.067 0.000 1.040 135 T CA 1.297 63.355 62.100 -0.071 0.000 1.141 135 T CB -0.114 68.698 68.868 -0.095 0.000 0.868 135 T HN 0.213 nan 8.240 nan 0.000 0.444 136 M N 0.883 120.341 119.600 -0.238 0.000 2.086 136 M HA -0.106 4.332 4.480 -0.070 0.000 0.261 136 M C 2.694 178.916 176.300 -0.130 0.000 1.067 136 M CA 1.413 56.562 55.300 -0.252 0.000 1.116 136 M CB -0.495 31.855 32.600 -0.417 0.000 1.348 136 M HN 0.162 nan 8.290 nan 0.000 0.407 137 S N 0.341 115.987 115.700 -0.090 0.000 2.368 137 S HA -0.138 4.291 4.470 -0.070 0.000 0.225 137 S C 1.602 176.223 174.600 0.036 0.000 1.030 137 S CA 1.215 59.394 58.200 -0.035 0.000 0.999 137 S CB -0.500 62.691 63.200 -0.016 0.000 0.844 137 S HN 0.414 nan 8.310 nan 0.000 0.459 138 F N 2.616 122.542 119.950 -0.040 0.000 2.069 138 F HA -0.205 4.283 4.527 -0.064 0.000 0.298 138 F C 2.360 178.160 175.800 0.001 0.000 1.113 138 F CA 1.417 59.429 58.000 0.020 0.000 1.214 138 F CB -0.736 38.261 39.000 -0.005 0.000 0.978 138 F HN 0.181 nan 8.300 nan 0.000 0.474 139 A N -0.129 122.721 122.820 0.050 0.000 1.902 139 A HA -0.199 4.079 4.320 -0.070 0.000 0.217 139 A C 2.149 179.619 177.584 -0.192 0.000 1.181 139 A CA 1.564 53.530 52.037 -0.119 0.000 0.623 139 A CB -0.811 18.103 19.000 -0.142 0.000 0.818 139 A HN 0.550 nan 8.150 nan 0.000 0.443 140 Q N -0.661 119.046 119.800 -0.156 0.000 2.170 140 Q HA -0.108 4.191 4.340 -0.070 0.000 0.203 140 Q C 1.968 177.871 176.000 -0.162 0.000 0.976 140 Q CA 0.920 56.635 55.803 -0.147 0.000 0.858 140 Q CB -0.253 28.409 28.738 -0.126 0.000 0.907 140 Q HN 0.479 nan 8.270 nan 0.000 0.433 141 R N 0.418 120.798 120.500 -0.200 0.000 2.276 141 R HA 0.030 4.328 4.340 -0.070 0.000 0.203 141 R C 0.798 176.963 176.300 -0.225 0.000 1.017 141 R CA 0.336 56.253 56.100 -0.305 0.000 1.010 141 R CB 0.215 30.264 30.300 -0.420 0.000 0.900 141 R HN 0.339 nan 8.270 nan 0.000 0.469 153 N N 2.759 121.494 118.700 0.058 0.000 2.725 153 N HA 0.348 5.046 4.740 -0.070 0.000 0.248 153 N C -1.263 174.314 175.510 0.111 0.000 1.402 153 N CA -0.403 52.688 53.050 0.069 0.000 0.766 153 N CB 0.310 38.830 38.487 0.054 0.000 1.223 153 N HN 0.752 nan 8.380 nan 0.000 0.515 154 L N 1.452 122.755 121.223 0.133 0.000 2.319 154 L HA 0.489 4.787 4.340 -0.070 0.000 0.280 154 L C 0.518 177.491 176.870 0.172 0.000 1.099 154 L CA -0.261 54.715 54.840 0.228 0.000 0.828 154 L CB 0.788 43.010 42.059 0.271 0.000 1.150 154 L HN 0.516 nan 8.230 nan 0.000 0.442 155 S N 3.512 119.282 115.700 0.116 0.000 2.596 155 S HA 0.758 5.186 4.470 -0.070 0.000 0.270 155 S C -0.993 173.463 174.600 -0.240 0.000 1.155 155 S CA -0.905 57.272 58.200 -0.039 0.000 0.827 155 S CB 1.851 65.018 63.200 -0.054 0.000 1.130 155 S HN 0.408 nan 8.310 nan 0.000 0.467 156 I N 1.347 121.767 120.570 -0.250 0.000 2.545 156 I HA 0.611 4.739 4.170 -0.070 0.000 0.292 156 I C -1.214 174.786 176.117 -0.194 0.000 1.040 156 I CA -1.088 60.019 61.300 -0.322 0.000 1.068 156 I CB 2.237 40.030 38.000 -0.346 0.000 1.251 156 I HN 0.509 nan 8.210 nan 0.000 0.424 157 V N 5.126 124.931 119.914 -0.182 0.000 2.540 157 V HA 0.440 4.518 4.120 -0.070 0.000 0.302 157 V C -0.567 175.461 176.094 -0.110 0.000 1.035 157 V CA -0.769 61.456 62.300 -0.125 0.000 0.873 157 V CB 1.939 33.696 31.823 -0.110 0.000 0.992 157 V HN 0.622 nan 8.190 nan 0.000 0.428 158 N N 4.180 122.828 118.700 -0.087 0.000 2.392 158 N HA 0.436 5.135 4.740 -0.070 0.000 0.283 158 N C -0.913 174.558 175.510 -0.064 0.000 1.003 158 N CA -0.586 52.419 53.050 -0.075 0.000 0.892 158 N CB 2.205 40.652 38.487 -0.068 0.000 1.193 158 N HN 0.430 nan 8.380 nan 0.000 0.487 159 L N 2.633 123.820 121.223 -0.059 0.000 2.385 159 L HA 0.230 4.528 4.340 -0.070 0.000 0.281 159 L C 0.729 177.561 176.870 -0.063 0.000 1.106 159 L CA 0.039 54.846 54.840 -0.055 0.000 0.856 159 L CB -0.402 41.629 42.059 -0.046 0.000 1.186 159 L HN 0.530 nan 8.230 nan 0.000 0.453 160 C N 2.552 121.811 119.300 -0.069 0.000 2.269 160 C HA 0.532 4.950 4.460 -0.070 0.000 0.358 160 C C 0.418 175.356 174.990 -0.086 0.000 2.879 160 C CA -0.452 58.513 59.018 -0.088 0.000 1.858 160 C CB 1.718 29.405 27.740 -0.088 0.000 2.419 160 C HN 0.763 nan 8.230 nan 0.000 0.366 161 D N -1.207 119.135 120.400 -0.097 0.000 2.890 161 D HA 0.435 5.033 4.640 -0.070 0.000 0.233 161 D C 0.150 176.405 176.300 -0.075 0.000 1.306 161 D CA -0.199 53.755 54.000 -0.077 0.000 0.929 161 D CB 1.660 42.428 40.800 -0.054 0.000 1.512 161 D HN 0.529 nan 8.370 nan 0.000 0.568 162 A N 3.883 126.668 122.820 -0.059 0.000 2.067 162 A HA -0.053 4.225 4.320 -0.070 0.000 0.219 162 A C 1.496 179.066 177.584 -0.023 0.000 1.158 162 A CA 0.860 52.872 52.037 -0.042 0.000 0.661 162 A CB -0.150 18.831 19.000 -0.031 0.000 0.801 162 A HN 0.572 nan 8.150 nan 0.000 0.452 163 M N 0.600 120.192 119.600 -0.014 0.000 2.493 163 M HA 0.072 4.510 4.480 -0.070 0.000 0.244 163 M C 1.619 177.942 176.300 0.039 0.000 1.182 163 M CA 0.243 55.559 55.300 0.026 0.000 0.981 163 M CB -0.468 32.157 32.600 0.043 0.000 1.551 163 M HN 0.374 nan 8.290 nan 0.000 0.476 164 V N -1.675 118.227 119.914 -0.020 0.000 2.568 164 V HA -0.168 3.910 4.120 -0.070 0.000 0.253 164 V C 1.155 177.303 176.094 0.090 0.000 1.072 164 V CA 1.755 64.027 62.300 -0.047 0.000 1.084 164 V CB -0.643 30.969 31.823 -0.351 0.000 0.676 164 V HN 0.298 nan 8.190 nan 0.000 0.469 165 D N -0.140 120.309 120.400 0.081 0.000 2.349 165 D HA 0.141 4.739 4.640 -0.070 0.000 0.214 165 D C 0.715 177.086 176.300 0.118 0.000 1.063 165 D CA 0.351 54.437 54.000 0.143 0.000 0.847 165 D CB 0.461 41.324 40.800 0.105 0.000 0.933 165 D HN 0.626 nan 8.370 nan 0.000 0.513 166 Q N 1.113 120.980 119.800 0.112 0.000 2.928 166 Q HA 0.204 4.503 4.340 -0.070 0.000 0.353 166 Q C -2.441 173.642 176.000 0.138 0.000 0.870 166 Q CA -1.237 54.635 55.803 0.114 0.000 0.963 166 Q CB 2.126 30.925 28.738 0.103 0.000 1.419 166 Q HN 0.079 nan 8.270 nan 0.000 0.396 167 P HA 0.125 nan 4.420 nan 0.000 0.274 167 P C -0.230 177.185 177.300 0.191 0.000 1.246 167 P CA -0.420 62.788 63.100 0.180 0.000 0.795 167 P CB 0.970 32.793 31.700 0.205 0.000 1.006 168 C N 1.568 120.980 119.300 0.188 0.000 2.662 168 C HA 0.203 4.621 4.460 -0.070 0.000 0.420 168 C C 1.181 176.371 174.990 0.333 0.000 1.314 168 C CA -0.262 58.883 59.018 0.211 0.000 1.963 168 C CB -1.020 26.680 27.740 -0.067 0.000 2.686 168 C HN 0.591 nan 8.230 nan 0.000 0.609 169 M N 3.762 123.544 119.600 0.303 0.000 2.260 169 M HA 0.354 4.792 4.480 -0.070 0.000 0.348 169 M C 0.979 177.459 176.300 0.300 0.000 1.342 169 M CA 1.302 56.753 55.300 0.252 0.000 1.040 169 M CB -0.375 32.332 32.600 0.177 0.000 1.810 169 M HN 1.151 nan 8.290 nan 0.000 0.453 170 A N 4.025 126.946 122.820 0.168 0.000 2.952 170 A HA -0.221 4.057 4.320 -0.070 0.000 0.252 170 A C 0.221 177.740 177.584 -0.107 0.000 1.323 170 A CA 1.303 53.352 52.037 0.020 0.000 0.957 170 A CB -2.705 16.257 19.000 -0.063 0.000 1.130 170 A HN 0.781 nan 8.150 nan 0.000 0.799 171 F N 0.553 120.533 119.950 0.049 0.000 2.925 171 F HA 0.308 4.795 4.527 -0.067 0.000 0.302 171 F C 1.735 177.605 175.800 0.117 0.000 1.189 171 F CA 0.678 58.714 58.000 0.060 0.000 1.346 171 F CB 0.242 39.293 39.000 0.084 0.000 0.954 171 F HN 0.181 nan 8.300 nan 0.000 0.506 172 S N 0.345 116.140 115.700 0.158 0.000 2.359 172 S HA -0.204 4.224 4.470 -0.070 0.000 0.223 172 S C 2.254 176.917 174.600 0.106 0.000 1.039 172 S CA 1.480 59.751 58.200 0.118 0.000 1.042 172 S CB -0.271 62.962 63.200 0.055 0.000 0.915 172 S HN 0.459 nan 8.310 nan 0.000 0.439 173 L N -0.311 120.955 121.223 0.072 0.000 2.056 173 L HA -0.130 4.169 4.340 -0.070 0.000 0.207 173 L C 2.342 179.256 176.870 0.072 0.000 1.078 173 L CA 1.577 56.443 54.840 0.043 0.000 0.749 173 L CB -0.543 41.518 42.059 0.003 0.000 0.901 173 L HN 0.391 nan 8.230 nan 0.000 0.433 174 Y N 0.817 121.132 120.300 0.025 0.000 2.128 174 Y HA -0.332 4.175 4.550 -0.072 0.000 0.284 174 Y C 2.530 178.502 175.900 0.120 0.000 1.154 174 Y CA 2.135 60.288 58.100 0.088 0.000 1.149 174 Y CB -0.422 38.178 38.460 0.233 0.000 0.976 174 Y HN 0.221 nan 8.280 nan 0.000 0.505 175 N N -0.023 118.759 118.700 0.137 0.000 2.188 175 N HA -0.195 4.503 4.740 -0.070 0.000 0.184 175 N C 1.834 177.376 175.510 0.054 0.000 1.018 175 N CA 1.648 54.738 53.050 0.067 0.000 0.858 175 N CB -0.175 38.454 38.487 0.236 0.000 0.989 175 N HN 0.478 nan 8.380 nan 0.000 0.426 176 M N 0.271 119.893 119.600 0.036 0.000 2.082 176 M HA -0.115 4.323 4.480 -0.070 0.000 0.258 176 M C 2.354 178.644 176.300 -0.016 0.000 1.069 176 M CA 1.893 57.198 55.300 0.009 0.000 1.102 176 M CB -0.647 31.949 32.600 -0.008 0.000 1.336 176 M HN 0.209 nan 8.290 nan 0.000 0.404 177 G N 0.373 109.127 108.800 -0.077 0.000 2.421 177 G HA2 -0.192 3.726 3.960 -0.070 0.000 0.216 177 G HA3 -0.192 3.726 3.960 -0.070 0.000 0.216 177 G C 1.672 176.481 174.900 -0.151 0.000 1.171 177 G CA 0.750 45.783 45.100 -0.110 0.000 0.775 177 G HN 0.232 nan 8.290 nan 0.000 0.543 178 K N 0.150 120.388 120.400 -0.270 0.000 2.148 178 K HA -0.017 4.261 4.320 -0.070 0.000 0.204 178 K C 2.069 178.574 176.600 -0.159 0.000 1.050 178 K CA 0.659 56.788 56.287 -0.263 0.000 0.942 178 K CB -0.582 31.677 32.500 -0.402 0.000 0.724 178 K HN 0.419 nan 8.250 nan 0.000 0.446 179 H N 0.459 119.453 119.070 -0.126 0.000 2.321 179 H HA -0.024 4.493 4.556 -0.066 0.000 0.300 179 H C 1.918 177.205 175.328 -0.068 0.000 1.087 179 H CA 1.520 57.522 56.048 -0.076 0.000 1.319 179 H CB 0.155 29.884 29.762 -0.055 0.000 1.379 179 H HN 0.179 nan 8.280 nan 0.000 0.501 180 A N 1.127 123.979 122.820 0.053 0.000 1.917 180 A HA -0.183 4.095 4.320 -0.070 0.000 0.219 180 A C 2.480 180.050 177.584 -0.023 0.000 1.182 180 A CA 1.511 53.546 52.037 -0.004 0.000 0.633 180 A CB -0.813 18.168 19.000 -0.032 0.000 0.819 180 A HN 0.307 nan 8.150 nan 0.000 0.448 181 L N -0.141 121.056 121.223 -0.043 0.000 2.083 181 L HA -0.102 4.197 4.340 -0.070 0.000 0.209 181 L C 2.419 179.260 176.870 -0.048 0.000 1.083 181 L CA 1.726 56.537 54.840 -0.048 0.000 0.752 181 L CB -0.501 41.514 42.059 -0.074 0.000 0.899 181 L HN 0.175 nan 8.230 nan 0.000 0.433 182 V N -0.174 119.702 119.914 -0.063 0.000 2.295 182 V HA -0.233 3.845 4.120 -0.070 0.000 0.246 182 V C 2.595 178.675 176.094 -0.023 0.000 1.049 182 V CA 1.842 64.108 62.300 -0.058 0.000 1.024 182 V CB -1.633 30.135 31.823 -0.092 0.000 0.648 182 V HN 0.608 nan 8.190 nan 0.000 0.447 183 G N -0.195 108.601 108.800 -0.007 0.000 2.418 183 G HA2 -0.248 3.670 3.960 -0.070 0.000 0.217 183 G HA3 -0.248 3.670 3.960 -0.070 0.000 0.217 183 G C 1.581 176.482 174.900 0.001 0.000 1.158 183 G CA 1.124 46.224 45.100 -0.000 0.000 0.771 183 G HN 0.440 nan 8.290 nan 0.000 0.545 184 L N 1.146 122.371 121.223 0.003 0.000 2.017 184 L HA -0.039 4.259 4.340 -0.070 0.000 0.208 184 L C 2.883 179.764 176.870 0.019 0.000 1.073 184 L CA 2.744 57.602 54.840 0.031 0.000 0.745 184 L CB -1.169 40.921 42.059 0.052 0.000 0.894 184 L HN 0.199 nan 8.230 nan 0.000 0.432 185 T N -0.371 114.180 114.554 -0.005 0.000 2.653 185 T HA -0.285 4.023 4.350 -0.070 0.000 0.268 185 T C 1.817 176.512 174.700 -0.010 0.000 1.035 185 T CA 2.199 64.288 62.100 -0.017 0.000 1.154 185 T CB -0.292 68.558 68.868 -0.031 0.000 0.862 185 T HN 0.538 nan 8.240 nan 0.000 0.441 186 Q N 0.239 120.036 119.800 -0.005 0.000 2.096 186 Q HA 0.023 4.321 4.340 -0.070 0.000 0.197 186 Q C 2.820 178.825 176.000 0.008 0.000 0.964 186 Q CA 1.122 56.924 55.803 -0.002 0.000 0.838 186 Q CB -0.154 28.584 28.738 -0.001 0.000 0.906 186 Q HN 0.364 nan 8.270 nan 0.000 0.444 187 S N 0.808 116.517 115.700 0.016 0.000 2.356 187 S HA -0.142 4.286 4.470 -0.070 0.000 0.223 187 S C 2.038 176.660 174.600 0.036 0.000 1.032 187 S CA 1.127 59.344 58.200 0.028 0.000 1.005 187 S CB -0.208 63.013 63.200 0.035 0.000 0.867 187 S HN 0.487 nan 8.310 nan 0.000 0.449 188 A N 1.267 124.109 122.820 0.036 0.000 1.929 188 A HA 0.225 4.503 4.320 -0.070 0.000 0.216 188 A C 2.308 179.904 177.584 0.020 0.000 1.176 188 A CA 1.519 53.575 52.037 0.031 0.000 0.628 188 A CB -0.964 18.050 19.000 0.023 0.000 0.816 188 A HN 0.496 nan 8.150 nan 0.000 0.444 189 A N -0.164 122.661 122.820 0.008 0.000 1.883 189 A HA -0.103 4.175 4.320 -0.070 0.000 0.217 189 A C 2.156 179.747 177.584 0.011 0.000 1.186 189 A CA 1.780 53.818 52.037 0.001 0.000 0.624 189 A CB -0.696 18.294 19.000 -0.016 0.000 0.822 189 A HN 0.701 nan 8.150 nan 0.000 0.444 190 L N -0.276 120.956 121.223 0.015 0.000 2.017 190 L HA -0.161 4.138 4.340 -0.070 0.000 0.208 190 L C 2.333 179.232 176.870 0.048 0.000 1.073 190 L CA 2.730 57.583 54.840 0.022 0.000 0.745 190 L CB -0.368 41.703 42.059 0.021 0.000 0.894 190 L HN 0.604 nan 8.230 nan 0.000 0.432 191 E N -1.071 119.164 120.200 0.058 0.000 2.230 191 E HA -0.086 4.223 4.350 -0.070 0.000 0.192 191 E C 1.913 178.598 176.600 0.142 0.000 0.987 191 E CA 0.526 56.979 56.400 0.087 0.000 0.841 191 E CB 0.040 29.778 29.700 0.062 0.000 0.783 191 E HN 0.587 nan 8.360 nan 0.000 0.481 192 L N -0.093 121.196 121.223 0.109 0.000 2.585 192 L HA 0.277 4.576 4.340 -0.070 0.000 0.226 192 L C 2.279 179.286 176.870 0.229 0.000 1.113 192 L CA 0.263 55.198 54.840 0.159 0.000 0.876 192 L CB 0.125 42.213 42.059 0.049 0.000 1.072 192 L HN 0.111 nan 8.230 nan 0.000 0.468 193 A N 1.532 124.433 122.820 0.135 0.000 1.917 193 A HA -0.128 4.150 4.320 -0.070 0.000 0.219 193 A C -0.102 177.532 177.584 0.082 0.000 1.182 193 A CA 1.650 53.733 52.037 0.076 0.000 0.633 193 A CB -1.614 17.396 19.000 0.017 0.000 0.819 193 A HN 0.280 nan 8.150 nan 0.000 0.448 194 P HA -0.110 nan 4.420 nan 0.000 0.222 194 P C 0.342 177.545 177.300 -0.162 0.000 1.147 194 P CA 0.928 63.993 63.100 -0.059 0.000 0.790 194 P CB -0.168 31.450 31.700 -0.137 0.000 0.780 195 Y N -1.396 118.912 120.300 0.012 0.000 2.466 195 Y HA 0.352 4.859 4.550 -0.071 0.000 0.272 195 Y C 1.885 177.799 175.900 0.025 0.000 1.169 195 Y CA 0.365 58.475 58.100 0.016 0.000 1.285 195 Y CB -0.753 37.720 38.460 0.021 0.000 1.078 195 Y HN -0.029 nan 8.280 nan 0.000 0.523 196 G N 1.095 109.976 108.800 0.135 0.000 2.179 196 G HA2 -0.323 3.595 3.960 -0.070 0.000 0.257 196 G HA3 -0.323 3.595 3.960 -0.070 0.000 0.257 196 G C 0.008 174.979 174.900 0.118 0.000 1.010 196 G CA 0.191 45.347 45.100 0.093 0.000 0.736 196 G HN 0.373 nan 8.290 nan 0.000 0.513 197 I N 0.816 121.482 120.570 0.159 0.000 2.312 197 I HA 0.358 4.486 4.170 -0.070 0.000 0.291 197 I C 1.020 177.189 176.117 0.087 0.000 1.031 197 I CA -0.629 60.770 61.300 0.164 0.000 1.293 197 I CB 0.813 38.956 38.000 0.238 0.000 1.403 197 I HN 0.036 nan 8.210 nan 0.000 0.484 198 R N 4.914 125.442 120.500 0.045 0.000 2.457 198 R HA 0.698 4.996 4.340 -0.070 0.000 0.284 198 R C -1.080 175.200 176.300 -0.033 0.000 1.024 198 R CA -0.703 55.392 56.100 -0.008 0.000 1.025 198 R CB 1.775 32.055 30.300 -0.033 0.000 1.063 198 R HN 0.343 nan 8.270 nan 0.000 0.493 199 V N 3.232 123.120 119.914 -0.044 0.000 2.524 199 V HA 0.388 4.466 4.120 -0.070 0.000 0.297 199 V C -0.592 175.469 176.094 -0.056 0.000 1.035 199 V CA -0.907 61.357 62.300 -0.059 0.000 0.867 199 V CB 1.586 33.383 31.823 -0.043 0.000 1.004 199 V HN 0.808 nan 8.190 nan 0.000 0.426 200 N N 2.067 120.728 118.700 -0.066 0.000 2.647 200 N HA 0.754 5.452 4.740 -0.070 0.000 0.266 200 N C -0.370 175.108 175.510 -0.052 0.000 1.373 200 N CA -0.383 52.636 53.050 -0.051 0.000 0.807 200 N CB 2.941 41.398 38.487 -0.050 0.000 1.513 200 N HN 0.808 nan 8.380 nan 0.000 0.505 201 G N -0.588 108.190 108.800 -0.037 0.000 2.569 201 G HA2 0.630 4.548 3.960 -0.070 0.000 0.300 201 G HA3 0.630 4.548 3.960 -0.070 0.000 0.300 201 G C -1.391 173.494 174.900 -0.025 0.000 1.269 201 G CA -0.351 44.724 45.100 -0.040 0.000 0.959 201 G HN 0.252 nan 8.290 nan 0.000 0.478 202 V N 0.293 120.188 119.914 -0.031 0.000 2.531 202 V HA 0.684 4.762 4.120 -0.070 0.000 0.301 202 V C 0.023 176.095 176.094 -0.038 0.000 1.034 202 V CA -0.714 61.573 62.300 -0.021 0.000 0.865 202 V CB 1.593 33.407 31.823 -0.016 0.000 0.995 202 V HN 1.161 nan 8.190 nan 0.000 0.424 203 A N 7.297 130.094 122.820 -0.037 0.000 2.511 203 A HA 0.816 5.095 4.320 -0.070 0.000 0.340 203 A C -2.737 174.817 177.584 -0.051 0.000 1.396 203 A CA -1.629 50.378 52.037 -0.050 0.000 0.887 203 A CB 0.473 19.443 19.000 -0.050 0.000 1.145 203 A HN 0.588 nan 8.150 nan 0.000 0.497 204 P HA 0.241 nan 4.420 nan 0.000 0.272 204 P C 1.003 178.254 177.300 -0.083 0.000 1.230 204 P CA 0.288 63.343 63.100 -0.074 0.000 0.788 204 P CB 1.222 32.864 31.700 -0.096 0.000 0.949 205 G N 0.884 109.638 108.800 -0.077 0.000 2.549 205 G HA2 0.251 4.169 3.960 -0.070 0.000 0.219 205 G HA3 0.251 4.169 3.960 -0.070 0.000 0.219 205 G C -0.243 174.568 174.900 -0.148 0.000 1.677 205 G CA 0.138 45.192 45.100 -0.078 0.000 0.929 205 G HN 0.535 nan 8.290 nan 0.000 0.549 206 V N -0.944 118.897 119.914 -0.122 0.000 2.370 206 V HA 0.748 4.826 4.120 -0.070 0.000 0.283 206 V C 0.057 176.080 176.094 -0.119 0.000 1.023 206 V CA -0.076 62.118 62.300 -0.178 0.000 0.857 206 V CB 0.948 32.670 31.823 -0.167 0.000 0.985 206 V HN 0.459 nan 8.190 nan 0.000 0.443 207 S N 4.561 120.174 115.700 -0.144 0.000 4.225 207 S HA 0.597 5.026 4.470 -0.070 0.000 0.215 207 S C 0.165 174.704 174.600 -0.103 0.000 1.051 207 S CA -0.821 57.319 58.200 -0.101 0.000 1.729 207 S CB 0.439 63.582 63.200 -0.095 0.000 0.892 207 S HN 0.802 nan 8.310 nan 0.000 0.720 208 L N 3.337 124.505 121.223 -0.091 0.000 2.615 208 L HA 0.135 4.434 4.340 -0.070 0.000 0.271 208 L C -0.208 176.599 176.870 -0.105 0.000 1.183 208 L CA -0.484 54.310 54.840 -0.076 0.000 0.933 208 L CB -0.045 41.980 42.059 -0.056 0.000 1.199 208 L HN 0.460 nan 8.230 nan 0.000 0.487 209 L N 5.499 126.671 121.223 -0.085 0.000 2.464 209 L HA 0.271 4.569 4.340 -0.070 0.000 0.264 209 L C -1.724 175.111 176.870 -0.057 0.000 1.199 209 L CA -1.467 53.313 54.840 -0.100 0.000 0.818 209 L CB -0.223 41.803 42.059 -0.055 0.000 1.102 209 L HN 0.350 nan 8.230 nan 0.000 0.473 210 P HA -0.010 nan 4.420 nan 0.000 0.265 210 P C 1.075 178.397 177.300 0.037 0.000 1.193 210 P CA -0.195 62.922 63.100 0.029 0.000 0.765 210 P CB 0.475 32.239 31.700 0.106 0.000 0.823 211 V N 1.312 121.249 119.914 0.039 0.000 2.594 211 V HA -0.217 3.861 4.120 -0.070 0.000 0.253 211 V C 1.746 177.864 176.094 0.040 0.000 1.069 211 V CA 1.990 64.309 62.300 0.033 0.000 1.082 211 V CB -1.829 30.011 31.823 0.028 0.000 0.680 211 V HN 0.511 nan 8.190 nan 0.000 0.469 212 A N -0.451 122.402 122.820 0.054 0.000 2.167 212 A HA 0.268 4.546 4.320 -0.070 0.000 0.214 212 A C 1.473 179.094 177.584 0.062 0.000 1.151 212 A CA 0.665 52.735 52.037 0.054 0.000 0.735 212 A CB -0.424 18.612 19.000 0.060 0.000 0.802 212 A HN 0.628 nan 8.150 nan 0.000 0.467 213 M N 1.192 120.834 119.600 0.069 0.000 2.217 213 M HA 0.339 4.777 4.480 -0.070 0.000 0.352 213 M C 0.708 177.047 176.300 0.067 0.000 1.376 213 M CA -0.088 55.260 55.300 0.080 0.000 1.107 213 M CB 0.505 33.158 32.600 0.088 0.000 1.723 213 M HN 0.302 nan 8.290 nan 0.000 0.461 214 G N 2.736 111.577 108.800 0.068 0.000 2.569 214 G HA2 0.065 3.984 3.960 -0.070 0.000 0.249 214 G HA3 0.065 3.984 3.960 -0.070 0.000 0.249 214 G C 0.366 175.303 174.900 0.061 0.000 1.216 214 G CA -0.436 44.697 45.100 0.055 0.000 0.845 214 G HN 0.902 nan 8.290 nan 0.000 0.568 215 E N 0.031 120.260 120.200 0.047 0.000 2.130 215 E HA -0.181 4.128 4.350 -0.070 0.000 0.196 215 E C 2.151 178.783 176.600 0.053 0.000 0.998 215 E CA 1.802 58.229 56.400 0.046 0.000 0.806 215 E CB -0.037 29.682 29.700 0.033 0.000 0.738 215 E HN 0.749 nan 8.360 nan 0.000 0.459 216 E N -0.039 120.189 120.200 0.047 0.000 2.051 216 E HA -0.242 4.066 4.350 -0.070 0.000 0.192 216 E C 2.018 178.652 176.600 0.057 0.000 0.991 216 E CA 1.350 57.775 56.400 0.042 0.000 0.799 216 E CB -0.117 29.601 29.700 0.030 0.000 0.748 216 E HN 0.361 nan 8.360 nan 0.000 0.449 217 E N 0.363 120.614 120.200 0.085 0.000 2.106 217 E HA -0.206 4.102 4.350 -0.070 0.000 0.192 217 E C 1.919 178.656 176.600 0.228 0.000 0.984 217 E CA 0.915 57.396 56.400 0.135 0.000 0.806 217 E CB 0.141 29.939 29.700 0.164 0.000 0.750 217 E HN 0.114 nan 8.360 nan 0.000 0.458 218 K N 0.424 120.934 120.400 0.184 0.000 2.032 218 K HA -0.173 4.105 4.320 -0.070 0.000 0.209 218 K C 1.866 178.566 176.600 0.168 0.000 1.048 218 K CA 1.659 58.055 56.287 0.182 0.000 0.927 218 K CB -0.076 32.485 32.500 0.100 0.000 0.712 218 K HN 0.139 nan 8.250 nan 0.000 0.441 219 D N 0.533 120.994 120.400 0.102 0.000 2.144 219 D HA -0.149 4.449 4.640 -0.070 0.000 0.199 219 D C 1.758 178.088 176.300 0.050 0.000 0.984 219 D CA 0.977 55.017 54.000 0.067 0.000 0.834 219 D CB -0.021 40.802 40.800 0.038 0.000 0.955 219 D HN 0.148 nan 8.370 nan 0.000 0.465 220 K N -0.351 120.062 120.400 0.023 0.000 2.063 220 K HA -0.169 4.109 4.320 -0.070 0.000 0.208 220 K C 2.168 178.700 176.600 -0.113 0.000 1.048 220 K CA 1.078 57.318 56.287 -0.079 0.000 0.928 220 K CB -0.199 32.210 32.500 -0.151 0.000 0.713 220 K HN 0.186 nan 8.250 nan 0.000 0.442 221 W N 0.987 122.285 121.300 -0.004 0.000 2.379 221 W HA -0.062 4.557 4.660 -0.068 0.000 0.307 221 W C 2.481 178.990 176.519 -0.016 0.000 1.200 221 W CA 0.965 58.304 57.345 -0.011 0.000 1.297 221 W CB -0.096 29.356 29.460 -0.013 0.000 1.140 221 W HN 0.077 nan 8.180 nan 0.000 0.507 222 R N 0.138 120.772 120.500 0.223 0.000 2.096 222 R HA -0.177 4.121 4.340 -0.070 0.000 0.240 222 R C 2.081 178.423 176.300 0.070 0.000 1.139 222 R CA 1.730 57.901 56.100 0.119 0.000 0.952 222 R CB -0.568 29.780 30.300 0.081 0.000 0.854 222 R HN 0.165 nan 8.270 nan 0.000 0.436 223 R N 0.696 121.220 120.500 0.040 0.000 2.237 223 R HA -0.093 4.205 4.340 -0.070 0.000 0.219 223 R C 1.563 177.858 176.300 -0.008 0.000 1.080 223 R CA 1.066 57.169 56.100 0.005 0.000 0.995 223 R CB 0.041 30.331 30.300 -0.016 0.000 0.875 223 R HN 0.226 nan 8.270 nan 0.000 0.462 224 K N 0.005 120.405 120.400 0.001 0.000 2.459 224 K HA 0.076 4.354 4.320 -0.070 0.000 0.193 224 K C 0.083 176.693 176.600 0.017 0.000 1.030 224 K CA 0.211 56.491 56.287 -0.011 0.000 1.026 224 K CB 0.620 33.103 32.500 -0.029 0.000 0.809 224 K HN -0.093 nan 8.250 nan 0.000 0.504 225 V N 3.281 123.217 119.914 0.036 0.000 2.408 225 V HA 0.056 4.134 4.120 -0.070 0.000 0.267 225 V C -1.657 174.442 176.094 0.008 0.000 1.047 225 V CA -1.388 60.931 62.300 0.031 0.000 0.937 225 V CB 1.074 32.921 31.823 0.040 0.000 0.999 225 V HN 0.003 nan 8.190 nan 0.000 0.472 226 P HA -0.124 nan 4.420 nan 0.000 0.215 226 P C 0.691 177.987 177.300 -0.006 0.000 1.157 226 P CA 0.665 63.758 63.100 -0.011 0.000 0.868 226 P CB 0.173 31.863 31.700 -0.016 0.000 0.788 227 L N -0.264 120.956 121.223 -0.004 0.000 2.395 227 L HA 0.387 4.685 4.340 -0.070 0.000 0.268 227 L C 1.174 178.043 176.870 -0.002 0.000 1.223 227 L CA 0.581 55.418 54.840 -0.005 0.000 1.093 227 L CB -1.354 40.700 42.059 -0.007 0.000 1.349 227 L HN 0.304 nan 8.230 nan 0.000 0.427 228 G N 2.150 110.949 108.800 -0.002 0.000 2.194 228 G HA2 -0.264 3.654 3.960 -0.070 0.000 0.236 228 G HA3 -0.264 3.654 3.960 -0.070 0.000 0.236 228 G C 0.576 175.479 174.900 0.005 0.000 0.987 228 G CA -0.102 44.998 45.100 0.000 0.000 0.635 228 G HN 0.488 nan 8.290 nan 0.000 0.520 229 R N -0.752 119.753 120.500 0.008 0.000 3.333 229 R HA -0.200 4.098 4.340 -0.070 0.000 0.256 229 R C 0.689 177.002 176.300 0.022 0.000 1.010 229 R CA 2.007 58.116 56.100 0.014 0.000 0.680 229 R CB -2.372 27.933 30.300 0.008 0.000 1.102 229 R HN 1.279 nan 8.270 nan 0.000 0.440 230 R N -0.818 119.695 120.500 0.023 0.000 2.734 230 R HA 0.403 4.701 4.340 -0.070 0.000 0.271 230 R C -0.219 176.093 176.300 0.020 0.000 1.021 230 R CA -1.195 54.919 56.100 0.022 0.000 0.893 230 R CB 1.492 31.799 30.300 0.012 0.000 1.244 230 R HN 0.038 nan 8.270 nan 0.000 0.464 231 E N 1.697 121.906 120.200 0.015 0.000 2.349 231 E HA 0.351 4.659 4.350 -0.070 0.000 0.262 231 E C -0.454 176.137 176.600 -0.014 0.000 1.088 231 E CA -0.490 55.908 56.400 -0.003 0.000 0.899 231 E CB 1.036 30.725 29.700 -0.018 0.000 1.044 231 E HN 0.656 nan 8.360 nan 0.000 0.420 232 A N 2.133 124.937 122.820 -0.026 0.000 2.477 232 A HA 0.235 4.514 4.320 -0.070 0.000 0.246 232 A C 0.573 178.139 177.584 -0.029 0.000 1.078 232 A CA 0.099 52.120 52.037 -0.028 0.000 0.770 232 A CB -0.202 18.776 19.000 -0.036 0.000 1.011 232 A HN 0.719 nan 8.150 nan 0.000 0.494 233 S N 1.828 117.515 115.700 -0.022 0.000 2.593 233 S HA 0.427 4.855 4.470 -0.070 0.000 0.269 233 S C 1.303 175.888 174.600 -0.024 0.000 1.334 233 S CA -0.164 58.024 58.200 -0.020 0.000 1.015 233 S CB 1.113 64.305 63.200 -0.013 0.000 0.912 233 S HN 1.574 nan 8.310 nan 0.000 0.541 234 A N 0.617 123.423 122.820 -0.023 0.000 1.933 234 A HA -0.102 4.176 4.320 -0.070 0.000 0.218 234 A C 2.136 179.710 177.584 -0.017 0.000 1.175 234 A CA 1.585 53.608 52.037 -0.024 0.000 0.628 234 A CB -1.067 17.921 19.000 -0.021 0.000 0.814 234 A HN 1.000 nan 8.150 nan 0.000 0.444 235 E N -0.244 119.949 120.200 -0.012 0.000 2.058 235 E HA -0.276 4.032 4.350 -0.070 0.000 0.194 235 E C 2.180 178.776 176.600 -0.006 0.000 0.997 235 E CA 1.548 57.944 56.400 -0.006 0.000 0.801 235 E CB -0.180 29.519 29.700 -0.003 0.000 0.746 235 E HN 0.772 nan 8.360 nan 0.000 0.450 236 Q N -0.097 119.697 119.800 -0.011 0.000 2.112 236 Q HA -0.206 4.092 4.340 -0.070 0.000 0.206 236 Q C 2.270 178.262 176.000 -0.013 0.000 0.987 236 Q CA 1.469 57.265 55.803 -0.012 0.000 0.858 236 Q CB -0.091 28.637 28.738 -0.017 0.000 0.905 236 Q HN 0.378 nan 8.270 nan 0.000 0.420 237 I N 0.560 121.119 120.570 -0.018 0.000 2.179 237 I HA -0.230 3.898 4.170 -0.070 0.000 0.242 237 I C 2.384 178.495 176.117 -0.010 0.000 1.088 237 I CA 1.402 62.690 61.300 -0.020 0.000 1.357 237 I CB -1.699 36.282 38.000 -0.032 0.000 1.051 237 I HN 0.133 nan 8.210 nan 0.000 0.409 238 A N 0.679 123.494 122.820 -0.009 0.000 1.908 238 A HA -0.233 4.045 4.320 -0.070 0.000 0.218 238 A C 2.001 179.592 177.584 0.011 0.000 1.181 238 A CA 1.976 54.010 52.037 -0.005 0.000 0.627 238 A CB -0.693 18.304 19.000 -0.005 0.000 0.818 238 A HN 0.367 nan 8.150 nan 0.000 0.445 239 D N 0.053 120.463 120.400 0.016 0.000 2.158 239 D HA -0.133 4.465 4.640 -0.070 0.000 0.197 239 D C 2.152 178.493 176.300 0.067 0.000 0.995 239 D CA 1.660 55.681 54.000 0.034 0.000 0.846 239 D CB -0.341 40.469 40.800 0.016 0.000 0.941 239 D HN 0.466 nan 8.370 nan 0.000 0.456 240 A N 0.294 123.148 122.820 0.056 0.000 1.968 240 A HA -0.058 4.220 4.320 -0.070 0.000 0.217 240 A C 2.513 180.167 177.584 0.116 0.000 1.169 240 A CA 0.743 52.841 52.037 0.103 0.000 0.638 240 A CB -0.434 18.601 19.000 0.059 0.000 0.812 240 A HN 0.138 nan 8.150 nan 0.000 0.446 241 V N 0.551 120.491 119.914 0.043 0.000 2.343 241 V HA -0.234 3.845 4.120 -0.070 0.000 0.247 241 V C 2.388 178.478 176.094 -0.007 0.000 1.051 241 V CA 1.631 63.929 62.300 -0.003 0.000 1.036 241 V CB -0.672 31.127 31.823 -0.040 0.000 0.654 241 V HN 0.489 nan 8.190 nan 0.000 0.451 242 I N -0.310 120.275 120.570 0.025 0.000 2.286 242 I HA -0.221 3.907 4.170 -0.070 0.000 0.248 242 I C 2.330 178.495 176.117 0.081 0.000 1.115 242 I CA 1.736 63.057 61.300 0.035 0.000 1.392 242 I CB -1.167 36.867 38.000 0.057 0.000 1.065 242 I HN 0.403 nan 8.210 nan 0.000 0.418 243 F N 1.679 121.627 119.950 -0.004 0.000 2.102 243 F HA -0.184 4.339 4.527 -0.007 0.000 0.298 243 F C 2.305 178.108 175.800 0.006 0.000 1.105 243 F CA 1.613 59.616 58.000 0.005 0.000 1.239 243 F CB -0.539 38.463 39.000 0.002 0.000 0.991 243 F HN -0.067 nan 8.300 nan 0.000 0.474 244 L N 0.205 121.287 121.223 -0.236 0.000 2.141 244 L HA -0.142 4.156 4.340 -0.070 0.000 0.209 244 L C 2.482 179.195 176.870 -0.261 0.000 1.094 244 L CA 1.217 55.850 54.840 -0.344 0.000 0.763 244 L CB -0.730 41.252 42.059 -0.129 0.000 0.908 244 L HN 0.302 nan 8.230 nan 0.000 0.437 245 V N -3.451 116.367 119.914 -0.161 0.000 3.306 245 V HA 0.045 4.124 4.120 -0.070 0.000 0.264 245 V C 1.440 177.505 176.094 -0.048 0.000 1.149 245 V CA 0.336 62.576 62.300 -0.100 0.000 1.143 245 V CB -0.619 31.134 31.823 -0.116 0.000 0.767 245 V HN 0.404 nan 8.190 nan 0.000 0.476 246 S N 0.715 116.359 115.700 -0.093 0.000 2.624 246 S HA 0.495 4.923 4.470 -0.070 0.000 0.263 246 S C 1.451 176.009 174.600 -0.070 0.000 1.287 246 S CA 0.195 58.372 58.200 -0.039 0.000 0.990 246 S CB 0.929 64.126 63.200 -0.005 0.000 0.950 246 S HN 0.654 nan 8.310 nan 0.000 0.561 247 G N 0.258 109.048 108.800 -0.016 0.000 2.509 247 G HA2 -0.051 3.868 3.960 -0.070 0.000 0.218 247 G HA3 -0.051 3.868 3.960 -0.070 0.000 0.218 247 G C 1.181 176.075 174.900 -0.009 0.000 1.124 247 G CA 0.445 45.540 45.100 -0.009 0.000 0.776 247 G HN 0.701 nan 8.290 nan 0.000 0.547 248 S N 0.196 115.892 115.700 -0.007 0.000 2.555 248 S HA 0.228 4.656 4.470 -0.070 0.000 0.230 248 S C 1.844 176.416 174.600 -0.047 0.000 0.978 248 S CA 0.648 58.884 58.200 0.059 0.000 0.934 248 S CB 0.160 63.499 63.200 0.232 0.000 0.766 248 S HN 0.533 nan 8.310 nan 0.000 0.533 249 A N 0.327 122.979 122.820 -0.281 0.000 2.606 249 A HA 0.316 4.594 4.320 -0.070 0.000 0.290 249 A C 1.281 178.785 177.584 -0.133 0.000 1.174 249 A CA -0.393 51.421 52.037 -0.372 0.000 0.958 249 A CB 0.059 18.552 19.000 -0.846 0.000 1.194 249 A HN 0.310 nan 8.150 nan 0.000 0.526 250 Q N -1.478 118.302 119.800 -0.035 0.000 2.437 250 Q HA -0.096 4.202 4.340 -0.070 0.000 0.210 250 Q C 0.705 176.761 176.000 0.093 0.000 0.972 250 Q CA 1.007 56.820 55.803 0.018 0.000 0.903 250 Q CB -0.077 28.680 28.738 0.033 0.000 0.967 250 Q HN 0.832 nan 8.270 nan 0.000 0.486 251 Y N 0.014 120.301 120.300 -0.022 0.000 2.458 251 Y HA 0.236 4.740 4.550 -0.077 0.000 0.256 251 Y C 0.164 176.061 175.900 -0.005 0.000 1.159 251 Y CA -0.296 57.802 58.100 -0.004 0.000 1.261 251 Y CB 0.653 39.119 38.460 0.010 0.000 1.119 251 Y HN -0.106 nan 8.280 nan 0.000 0.524 252 I N 0.926 121.505 120.570 0.016 0.000 2.312 252 I HA 0.228 4.357 4.170 -0.070 0.000 0.291 252 I C 0.074 176.147 176.117 -0.074 0.000 1.031 252 I CA 0.006 61.294 61.300 -0.020 0.000 1.293 252 I CB 1.140 39.136 38.000 -0.007 0.000 1.403 252 I HN -0.074 nan 8.210 nan 0.000 0.484 253 T N 3.716 118.219 114.554 -0.086 0.000 2.956 253 T HA 0.535 4.843 4.350 -0.070 0.000 0.312 253 T C 0.361 175.030 174.700 -0.053 0.000 1.151 253 T CA 0.271 62.327 62.100 -0.074 0.000 1.024 253 T CB 1.425 70.242 68.868 -0.085 0.000 1.140 253 T HN 0.930 nan 8.240 nan 0.000 0.473 254 G N 2.473 111.250 108.800 -0.037 0.000 2.148 254 G HA2 -0.203 3.716 3.960 -0.070 0.000 0.254 254 G HA3 -0.203 3.716 3.960 -0.070 0.000 0.254 254 G C 0.119 175.010 174.900 -0.015 0.000 0.981 254 G CA 0.387 45.473 45.100 -0.025 0.000 0.670 254 G HN 0.948 nan 8.290 nan 0.000 0.528 255 S N -0.357 115.337 115.700 -0.010 0.000 2.525 255 S HA 0.747 5.175 4.470 -0.070 0.000 0.290 255 S C 0.151 174.753 174.600 0.003 0.000 1.152 255 S CA -0.436 57.768 58.200 0.008 0.000 1.072 255 S CB 1.654 64.873 63.200 0.032 0.000 1.027 255 S HN 0.370 nan 8.310 nan 0.000 0.500 256 I N 3.057 123.629 120.570 0.002 0.000 2.382 256 I HA 0.382 4.510 4.170 -0.070 0.000 0.286 256 I C -0.789 175.332 176.117 0.006 0.000 1.002 256 I CA -0.351 60.945 61.300 -0.006 0.000 1.135 256 I CB 1.112 39.096 38.000 -0.027 0.000 1.288 256 I HN 0.454 nan 8.210 nan 0.000 0.448 257 I N 6.904 127.485 120.570 0.018 0.000 2.297 257 I HA 0.223 4.351 4.170 -0.070 0.000 0.291 257 I C 0.272 176.390 176.117 0.002 0.000 1.033 257 I CA -0.646 60.669 61.300 0.025 0.000 1.253 257 I CB 0.521 38.559 38.000 0.062 0.000 1.396 257 I HN 0.437 nan 8.210 nan 0.000 0.476 258 K N 5.264 125.660 120.400 -0.006 0.000 2.401 258 K HA 0.281 4.559 4.320 -0.070 0.000 0.278 258 K C -0.534 176.056 176.600 -0.016 0.000 1.018 258 K CA -0.141 56.137 56.287 -0.016 0.000 0.981 258 K CB 1.202 33.693 32.500 -0.014 0.000 0.933 258 K HN 0.363 nan 8.250 nan 0.000 0.477 259 V N 4.117 124.018 119.914 -0.022 0.000 2.313 259 V HA 0.041 4.119 4.120 -0.070 0.000 0.262 259 V C -0.264 175.814 176.094 -0.027 0.000 1.011 259 V CA -0.449 61.836 62.300 -0.024 0.000 0.858 259 V CB 0.422 32.231 31.823 -0.023 0.000 1.104 259 V HN 0.914 nan 8.190 nan 0.000 0.456 260 D N 1.331 121.719 120.400 -0.021 0.000 2.525 260 D HA 0.146 4.744 4.640 -0.070 0.000 0.231 260 D C 1.362 177.658 176.300 -0.007 0.000 1.216 260 D CA 0.450 54.440 54.000 -0.017 0.000 0.813 260 D CB 0.703 41.494 40.800 -0.014 0.000 1.108 260 D HN 0.607 nan 8.370 nan 0.000 0.524 261 G N 0.599 109.394 108.800 -0.009 0.000 2.233 261 G HA2 -0.100 3.818 3.960 -0.070 0.000 0.270 261 G HA3 -0.100 3.818 3.960 -0.070 0.000 0.270 261 G C 1.272 176.171 174.900 -0.002 0.000 1.011 261 G CA 0.863 45.960 45.100 -0.006 0.000 0.762 261 G HN 1.464 nan 8.290 nan 0.000 0.511 262 G N -1.872 106.927 108.800 -0.002 0.000 2.176 262 G HA2 -0.155 3.763 3.960 -0.070 0.000 0.253 262 G HA3 -0.155 3.763 3.960 -0.070 0.000 0.253 262 G C 1.170 176.074 174.900 0.006 0.000 0.979 262 G CA 1.025 46.125 45.100 -0.000 0.000 0.641 262 G HN 1.549 nan 8.290 nan 0.000 0.530 263 L N 2.279 123.512 121.223 0.017 0.000 2.013 263 L HA -0.032 4.266 4.340 -0.070 0.000 0.212 263 L C 2.976 179.871 176.870 0.040 0.000 1.073 263 L CA 3.460 58.323 54.840 0.038 0.000 0.753 263 L CB -0.729 41.370 42.059 0.066 0.000 0.890 263 L HN 0.845 nan 8.230 nan 0.000 0.432 264 S N -1.296 114.423 115.700 0.033 0.000 2.440 264 S HA -0.165 4.264 4.470 -0.070 0.000 0.238 264 S C 1.852 176.471 174.600 0.032 0.000 1.010 264 S CA 1.396 59.617 58.200 0.035 0.000 0.972 264 S CB -0.884 62.330 63.200 0.022 0.000 0.774 264 S HN 0.546 nan 8.310 nan 0.000 0.501 265 L N 1.256 122.491 121.223 0.020 0.000 2.558 265 L HA 0.238 4.536 4.340 -0.070 0.000 0.225 265 L C 0.059 176.934 176.870 0.008 0.000 1.128 265 L CA -0.104 54.747 54.840 0.018 0.000 0.868 265 L CB -0.143 41.922 42.059 0.010 0.000 1.006 265 L HN 0.184 nan 8.230 nan 0.000 0.454 266 V N 0.717 120.623 119.914 -0.012 0.000 2.432 266 V HA 0.058 4.136 4.120 -0.070 0.000 0.271 266 V C 0.198 176.259 176.094 -0.054 0.000 1.046 266 V CA -0.795 61.454 62.300 -0.085 0.000 0.945 266 V CB 0.336 32.107 31.823 -0.087 0.000 0.992 266 V HN 0.367 nan 8.190 nan 0.000 0.471 267 H N 3.498 122.575 119.070 0.012 0.000 2.660 267 H HA 0.686 5.201 4.556 -0.069 0.000 0.374 267 H C 0.505 175.835 175.328 0.003 0.000 1.291 267 H CA 0.005 56.059 56.048 0.011 0.000 1.437 267 H CB 0.305 30.072 29.762 0.009 0.000 1.509 267 H HN 0.753 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.959 122.820 0.231 0.000 2.254 268 A HA 0.000 4.278 4.320 -0.070 0.000 0.244 268 A CA 0.000 52.119 52.037 0.136 0.000 0.836 268 A CB 0.000 19.055 19.000 0.092 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486