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 2wd7_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA 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 0.000 176.544 176.600 -0.094 0.000 1.382 2 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 2 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 3 A N 2.746 125.491 122.820 -0.125 0.000 2.445 3 A HA 0.475 4.795 4.320 0.000 0.000 0.242 3 A C -2.108 175.342 177.584 -0.224 0.000 1.075 3 A CA -0.716 51.201 52.037 -0.201 0.000 0.777 3 A CB -0.270 18.595 19.000 -0.225 0.000 1.013 3 A HN 0.228 nan 8.150 nan 0.000 0.493 4 P HA 0.428 nan 4.420 nan 0.000 0.274 4 P C -0.605 176.594 177.300 -0.169 0.000 1.256 4 P CA -0.021 62.920 63.100 -0.265 0.000 0.795 4 P CB 0.974 32.422 31.700 -0.421 0.000 1.038 5 A N 0.007 122.840 122.820 0.022 0.000 2.414 5 A HA 0.740 5.060 4.320 0.000 0.000 0.306 5 A C -1.057 176.650 177.584 0.205 0.000 1.054 5 A CA -0.634 51.438 52.037 0.058 0.000 0.724 5 A CB 1.509 20.501 19.000 -0.012 0.000 1.267 5 A HN 0.593 nan 8.150 nan 0.000 0.418 6 A N 1.123 124.039 122.820 0.160 0.000 2.386 6 A HA 0.704 5.024 4.320 0.000 0.000 0.311 6 A C -0.998 176.634 177.584 0.079 0.000 1.068 6 A CA -0.475 51.596 52.037 0.057 0.000 0.743 6 A CB 1.406 20.300 19.000 -0.177 0.000 1.258 6 A HN 1.189 nan 8.150 nan 0.000 0.429 7 V N 2.545 122.500 119.914 0.068 0.000 2.394 7 V HA 0.445 4.565 4.120 0.000 0.000 0.282 7 V C -0.449 175.658 176.094 0.022 0.000 1.031 7 V CA -0.302 62.044 62.300 0.078 0.000 0.881 7 V CB 1.391 33.268 31.823 0.091 0.000 0.982 7 V HN 0.631 nan 8.190 nan 0.000 0.451 8 V N 4.456 124.401 119.914 0.052 0.000 2.407 8 V HA 0.404 4.524 4.120 0.000 0.000 0.291 8 V C 0.380 176.534 176.094 0.100 0.000 1.018 8 V CA -0.619 61.704 62.300 0.038 0.000 0.842 8 V CB 1.997 33.837 31.823 0.028 0.000 0.996 8 V HN 0.983 nan 8.190 nan 0.000 0.426 9 T N 0.815 115.409 114.554 0.067 0.000 2.897 9 T HA 0.527 4.877 4.350 0.000 0.000 0.294 9 T C 1.052 175.902 174.700 0.250 0.000 1.004 9 T CA 0.376 62.562 62.100 0.144 0.000 1.106 9 T CB 1.320 70.136 68.868 -0.086 0.000 0.949 9 T HN 1.937 nan 8.240 nan 0.000 0.520 10 G N 1.363 110.451 108.800 0.479 0.000 2.323 10 G HA2 -0.049 3.911 3.960 0.000 0.000 0.292 10 G HA3 -0.049 3.911 3.960 0.000 0.000 0.292 10 G C 0.680 175.669 174.900 0.147 0.000 1.040 10 G CA -0.001 45.248 45.100 0.247 0.000 0.942 10 G HN 1.560 nan 8.290 nan 0.000 0.506 11 A N -0.979 121.929 122.820 0.147 0.000 2.278 11 A HA 0.697 5.017 4.320 0.000 0.000 0.212 11 A C 2.317 179.939 177.584 0.063 0.000 1.213 11 A CA 1.310 53.404 52.037 0.094 0.000 0.840 11 A CB -0.093 18.967 19.000 0.099 0.000 0.866 11 A HN 1.708 nan 8.150 nan 0.000 0.489 12 A N -0.289 122.568 122.820 0.061 0.000 2.067 12 A HA 0.209 4.529 4.320 0.000 0.000 0.217 12 A C 1.029 178.616 177.584 0.005 0.000 1.156 12 A CA 0.839 52.887 52.037 0.018 0.000 0.683 12 A CB 0.116 19.115 19.000 -0.002 0.000 0.808 12 A HN 0.418 nan 8.150 nan 0.000 0.455 13 K N -2.331 118.081 120.400 0.020 0.000 2.509 13 K HA 0.582 4.902 4.320 0.000 0.000 0.266 13 K C -0.047 176.561 176.600 0.013 0.000 0.987 13 K CA -1.007 55.287 56.287 0.012 0.000 0.868 13 K CB 2.064 34.573 32.500 0.015 0.000 1.421 13 K HN 0.234 nan 8.250 nan 0.000 0.444 14 R N -0.337 120.166 120.500 0.004 0.000 3.923 14 R HA -0.318 4.022 4.340 0.000 0.000 0.400 14 R C 1.526 177.823 176.300 -0.004 0.000 0.241 14 R CA 1.708 57.807 56.100 -0.002 0.000 1.284 14 R CB -1.515 28.784 30.300 -0.002 0.000 1.006 14 R HN 0.632 nan 8.270 nan 0.000 0.559 15 I N 0.279 120.843 120.570 -0.010 0.000 2.252 15 I HA -0.150 4.020 4.170 0.000 0.000 0.245 15 I C 2.500 178.615 176.117 -0.004 0.000 1.102 15 I CA 1.746 63.037 61.300 -0.014 0.000 1.385 15 I CB -0.550 37.433 38.000 -0.028 0.000 1.064 15 I HN 0.742 nan 8.210 nan 0.000 0.414 16 G N 0.514 109.319 108.800 0.009 0.000 2.440 16 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 16 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 16 G C 1.781 176.693 174.900 0.020 0.000 1.154 16 G CA 0.666 45.779 45.100 0.022 0.000 0.767 16 G HN 0.268 nan 8.290 nan 0.000 0.552 17 R N 0.501 121.011 120.500 0.017 0.000 2.081 17 R HA 0.020 4.360 4.340 0.000 0.000 0.235 17 R C 2.867 179.170 176.300 0.005 0.000 1.131 17 R CA 1.466 57.572 56.100 0.010 0.000 0.960 17 R CB -0.379 29.923 30.300 0.004 0.000 0.856 17 R HN 0.290 nan 8.270 nan 0.000 0.436 18 A N 1.038 123.860 122.820 0.002 0.000 1.902 18 A HA -0.125 4.195 4.320 0.000 0.000 0.217 18 A C 2.140 179.725 177.584 0.001 0.000 1.181 18 A CA 1.337 53.375 52.037 0.001 0.000 0.623 18 A CB -0.461 18.537 19.000 -0.003 0.000 0.818 18 A HN 0.355 nan 8.150 nan 0.000 0.443 19 I N -0.199 120.368 120.570 -0.005 0.000 2.179 19 I HA -0.297 3.873 4.170 0.000 0.000 0.242 19 I C 3.007 179.114 176.117 -0.016 0.000 1.088 19 I CA 1.126 62.415 61.300 -0.018 0.000 1.357 19 I CB -0.445 37.539 38.000 -0.028 0.000 1.051 19 I HN 0.355 nan 8.210 nan 0.000 0.409 20 A N 0.497 123.317 122.820 -0.001 0.000 1.883 20 A HA -0.174 4.146 4.320 0.000 0.000 0.217 20 A C 2.458 180.066 177.584 0.040 0.000 1.186 20 A CA 1.988 54.034 52.037 0.015 0.000 0.624 20 A CB -1.057 17.958 19.000 0.024 0.000 0.822 20 A HN 0.249 nan 8.150 nan 0.000 0.444 21 V N -0.137 119.796 119.914 0.031 0.000 2.295 21 V HA -0.271 3.849 4.120 0.000 0.000 0.246 21 V C 2.543 178.688 176.094 0.085 0.000 1.049 21 V CA 2.458 64.789 62.300 0.052 0.000 1.024 21 V CB -0.610 31.228 31.823 0.025 0.000 0.648 21 V HN 0.616 nan 8.190 nan 0.000 0.447 22 K N -0.454 119.976 120.400 0.050 0.000 2.057 22 K HA -0.116 4.204 4.320 0.000 0.000 0.207 22 K C 2.118 178.755 176.600 0.061 0.000 1.049 22 K CA 1.306 57.622 56.287 0.049 0.000 0.931 22 K CB -0.211 32.304 32.500 0.025 0.000 0.714 22 K HN 0.354 nan 8.250 nan 0.000 0.440 23 L N 0.008 121.247 121.223 0.027 0.000 2.012 23 L HA -0.267 4.073 4.340 0.000 0.000 0.210 23 L C 2.735 179.715 176.870 0.183 0.000 1.073 23 L CA 1.520 56.368 54.840 0.014 0.000 0.748 23 L CB -0.710 41.227 42.059 -0.203 0.000 0.891 23 L HN 0.429 nan 8.230 nan 0.000 0.431 24 H N 0.353 119.461 119.070 0.064 0.000 2.353 24 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 24 H C 2.210 177.569 175.328 0.051 0.000 1.090 24 H CA 1.963 58.047 56.048 0.060 0.000 1.327 24 H CB 0.189 29.967 29.762 0.026 0.000 1.383 24 H HN 0.450 nan 8.280 nan 0.000 0.508 25 Q N -0.477 119.390 119.800 0.112 0.000 2.170 25 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 25 Q C 2.103 178.107 176.000 0.007 0.000 0.976 25 Q CA 1.895 57.725 55.803 0.046 0.000 0.858 25 Q CB 0.110 28.890 28.738 0.070 0.000 0.907 25 Q HN 0.416 nan 8.270 nan 0.000 0.433 26 T N -1.247 113.340 114.554 0.054 0.000 3.035 26 T HA 0.025 4.375 4.350 0.000 0.000 0.268 26 T C 1.170 175.865 174.700 -0.009 0.000 1.109 26 T CA 1.044 63.182 62.100 0.065 0.000 1.119 26 T CB 0.124 69.091 68.868 0.165 0.000 0.900 26 T HN 0.610 nan 8.240 nan 0.000 0.503 27 G N -0.207 108.551 108.800 -0.070 0.000 2.205 27 G HA2 -0.168 3.792 3.960 0.000 0.000 0.180 27 G HA3 -0.168 3.792 3.960 0.000 0.000 0.180 27 G C -0.103 174.638 174.900 -0.266 0.000 1.004 27 G CA -0.786 44.194 45.100 -0.200 0.000 0.670 27 G HN 0.470 nan 8.290 nan 0.000 0.496 28 Y N 1.631 121.824 120.300 -0.178 0.000 2.411 28 Y HA 0.520 5.071 4.550 0.000 0.000 0.333 28 Y C 1.555 177.319 175.900 -0.226 0.000 1.186 28 Y CA 0.036 58.034 58.100 -0.170 0.000 1.381 28 Y CB 0.523 38.926 38.460 -0.095 0.000 1.273 28 Y HN 0.122 nan 8.280 nan 0.000 0.546 29 R N 1.575 121.955 120.500 -0.200 0.000 2.490 29 R HA 0.585 4.925 4.340 0.000 0.000 0.278 29 R C -1.259 174.865 176.300 -0.293 0.000 1.069 29 R CA -0.665 55.147 56.100 -0.479 0.000 1.080 29 R CB 0.860 30.391 30.300 -1.282 0.000 1.030 29 R HN 0.347 nan 8.270 nan 0.000 0.491 30 V N 2.467 122.322 119.914 -0.098 0.000 2.709 30 V HA 0.273 4.393 4.120 0.000 0.000 0.308 30 V C -0.407 175.884 176.094 0.329 0.000 1.062 30 V CA -0.980 61.400 62.300 0.132 0.000 0.901 30 V CB 2.261 34.156 31.823 0.120 0.000 1.003 30 V HN 0.442 nan 8.190 nan 0.000 0.425 31 V N 5.352 125.449 119.914 0.305 0.000 2.364 31 V HA 0.406 4.526 4.120 0.000 0.000 0.272 31 V C 0.039 176.249 176.094 0.194 0.000 1.036 31 V CA -0.228 62.231 62.300 0.265 0.000 0.880 31 V CB 1.255 33.213 31.823 0.225 0.000 0.991 31 V HN 0.685 nan 8.190 nan 0.000 0.460 32 I N 6.011 126.692 120.570 0.186 0.000 2.278 32 I HA 0.196 4.366 4.170 0.000 0.000 0.296 32 I C 0.708 176.971 176.117 0.243 0.000 1.121 32 I CA -0.031 61.375 61.300 0.176 0.000 1.267 32 I CB -0.104 37.973 38.000 0.128 0.000 1.447 32 I HN 0.660 nan 8.210 nan 0.000 0.509 33 H N 8.062 127.216 119.070 0.141 0.000 2.629 33 H HA 0.289 4.845 4.556 0.000 0.000 0.357 33 H C -1.403 174.044 175.328 0.197 0.000 1.121 33 H CA -0.076 56.039 56.048 0.112 0.000 1.406 33 H CB 1.134 30.919 29.762 0.039 0.000 1.456 33 H HN 0.563 nan 8.280 nan 0.000 0.579 34 Y N 1.630 121.381 120.300 -0.914 0.000 2.609 34 Y HA 0.247 4.797 4.550 0.000 0.000 0.336 34 Y C 0.026 175.608 175.900 -0.531 0.000 1.129 34 Y CA -0.939 56.811 58.100 -0.583 0.000 1.040 34 Y CB 0.991 39.325 38.460 -0.210 0.000 1.310 34 Y HN 0.714 nan 8.280 nan 0.000 0.460 35 H N 0.645 119.587 119.070 -0.213 0.000 2.334 35 H HA 0.247 4.803 4.556 0.000 0.000 0.307 35 H C 0.106 175.484 175.328 0.083 0.000 1.092 35 H CA 0.504 56.496 56.048 -0.093 0.000 1.567 35 H CB 0.597 30.373 29.762 0.022 0.000 1.505 35 H HN 0.747 nan 8.280 nan 0.000 0.637 36 N N 0.454 119.091 118.700 -0.104 0.000 2.356 36 N HA 0.021 4.761 4.740 0.000 0.000 0.178 36 N C 0.087 175.610 175.510 0.023 0.000 1.075 36 N CA 0.230 53.208 53.050 -0.119 0.000 0.889 36 N CB 0.734 39.109 38.487 -0.187 0.000 0.999 36 N HN 0.042 nan 8.380 nan 0.000 0.464 37 S N 1.115 116.865 115.700 0.083 0.000 3.513 37 S HA 0.340 4.810 4.470 0.000 0.000 0.209 37 S C 1.348 175.804 174.600 -0.240 0.000 1.446 37 S CA -0.412 57.769 58.200 -0.031 0.000 1.150 37 S CB 0.355 63.551 63.200 -0.007 0.000 1.266 37 S HN 0.307 nan 8.310 nan 0.000 0.502 38 A N 1.693 124.337 122.820 -0.294 0.000 1.902 38 A HA -0.156 4.164 4.320 0.000 0.000 0.217 38 A C 2.035 179.342 177.584 -0.462 0.000 1.181 38 A CA 1.588 53.230 52.037 -0.658 0.000 0.623 38 A CB -0.385 18.471 19.000 -0.240 0.000 0.818 38 A HN 0.647 nan 8.150 nan 0.000 0.443 39 E N -0.129 119.926 120.200 -0.242 0.000 2.051 39 E HA -0.094 4.256 4.350 0.000 0.000 0.192 39 E C 2.091 178.595 176.600 -0.159 0.000 0.991 39 E CA 1.152 57.454 56.400 -0.164 0.000 0.799 39 E CB -0.303 29.336 29.700 -0.101 0.000 0.748 39 E HN 0.501 nan 8.360 nan 0.000 0.449 40 A N 1.143 123.872 122.820 -0.151 0.000 1.902 40 A HA -0.086 4.234 4.320 0.000 0.000 0.217 40 A C 2.412 179.913 177.584 -0.138 0.000 1.181 40 A CA 1.822 53.790 52.037 -0.115 0.000 0.623 40 A CB -0.851 18.101 19.000 -0.080 0.000 0.818 40 A HN 0.437 nan 8.150 nan 0.000 0.443 41 A N -0.517 122.164 122.820 -0.232 0.000 1.877 41 A HA -0.001 4.319 4.320 0.000 0.000 0.216 41 A C 2.226 179.706 177.584 -0.173 0.000 1.186 41 A CA 1.855 53.757 52.037 -0.225 0.000 0.620 41 A CB -0.944 17.786 19.000 -0.449 0.000 0.822 41 A HN 0.419 nan 8.150 nan 0.000 0.443 42 V N -0.529 119.255 119.914 -0.217 0.000 2.358 42 V HA -0.197 3.923 4.120 0.000 0.000 0.246 42 V C 2.742 178.784 176.094 -0.086 0.000 1.047 42 V CA 2.164 64.387 62.300 -0.128 0.000 1.035 42 V CB -0.923 30.825 31.823 -0.126 0.000 0.658 42 V HN 0.637 nan 8.190 nan 0.000 0.452 43 S N 0.104 115.750 115.700 -0.091 0.000 2.365 43 S HA -0.240 4.230 4.470 0.000 0.000 0.225 43 S C 1.974 176.539 174.600 -0.058 0.000 1.039 43 S CA 2.243 60.404 58.200 -0.065 0.000 1.033 43 S CB -0.406 62.757 63.200 -0.063 0.000 0.887 43 S HN 0.457 nan 8.310 nan 0.000 0.447 44 L N 1.896 123.081 121.223 -0.063 0.000 2.017 44 L HA 0.075 4.415 4.340 0.000 0.000 0.208 44 L C 2.476 179.306 176.870 -0.068 0.000 1.073 44 L CA 2.319 57.124 54.840 -0.058 0.000 0.745 44 L CB -1.388 40.643 42.059 -0.047 0.000 0.894 44 L HN 0.303 nan 8.230 nan 0.000 0.432 45 A N -0.741 122.047 122.820 -0.053 0.000 1.908 45 A HA -0.258 4.062 4.320 0.000 0.000 0.218 45 A C 2.027 179.584 177.584 -0.044 0.000 1.181 45 A CA 2.042 54.055 52.037 -0.039 0.000 0.627 45 A CB -0.976 18.021 19.000 -0.005 0.000 0.818 45 A HN 0.564 nan 8.150 nan 0.000 0.445 46 D N -0.830 119.546 120.400 -0.040 0.000 2.117 46 D HA -0.154 4.486 4.640 0.000 0.000 0.197 46 D C 1.948 178.228 176.300 -0.034 0.000 0.987 46 D CA 1.495 55.477 54.000 -0.029 0.000 0.829 46 D CB -0.331 40.452 40.800 -0.028 0.000 0.961 46 D HN 0.742 nan 8.370 nan 0.000 0.460 47 E N 0.244 120.415 120.200 -0.048 0.000 2.051 47 E HA -0.146 4.204 4.350 0.000 0.000 0.192 47 E C 2.255 178.811 176.600 -0.073 0.000 0.991 47 E CA 0.652 57.023 56.400 -0.048 0.000 0.799 47 E CB -0.074 29.598 29.700 -0.048 0.000 0.748 47 E HN 0.225 nan 8.360 nan 0.000 0.449 48 L N 0.861 121.990 121.223 -0.156 0.000 2.056 48 L HA -0.156 4.185 4.340 0.000 0.000 0.207 48 L C 2.320 179.105 176.870 -0.143 0.000 1.078 48 L CA 0.881 55.517 54.840 -0.341 0.000 0.749 48 L CB -0.621 41.021 42.059 -0.695 0.000 0.901 48 L HN 0.176 nan 8.230 nan 0.000 0.433 49 N N 0.408 119.073 118.700 -0.057 0.000 2.309 49 N HA -0.181 4.559 4.740 0.000 0.000 0.182 49 N C 1.782 177.315 175.510 0.038 0.000 1.018 49 N CA 1.006 54.073 53.050 0.029 0.000 0.876 49 N CB -0.073 38.436 38.487 0.036 0.000 0.972 49 N HN 0.222 nan 8.380 nan 0.000 0.434 50 K N 1.266 121.677 120.400 0.018 0.000 2.097 50 K HA -0.091 4.229 4.320 0.000 0.000 0.205 50 K C 1.811 178.435 176.600 0.040 0.000 1.050 50 K CA 0.923 57.223 56.287 0.022 0.000 0.938 50 K CB 0.009 32.514 32.500 0.009 0.000 0.718 50 K HN -0.075 nan 8.250 nan 0.000 0.442 51 E N 0.359 120.595 120.200 0.060 0.000 2.028 51 E HA -0.027 4.323 4.350 0.000 0.000 0.191 51 E C -0.311 176.354 176.600 0.108 0.000 0.988 51 E CA 1.373 57.833 56.400 0.099 0.000 0.799 51 E CB 0.297 30.100 29.700 0.170 0.000 0.755 51 E HN 0.135 nan 8.360 nan 0.000 0.447 52 R N -0.202 120.388 120.500 0.150 0.000 2.510 52 R HA 0.393 4.733 4.340 0.000 0.000 0.294 52 R C -0.961 175.405 176.300 0.111 0.000 1.056 52 R CA -0.400 55.763 56.100 0.106 0.000 0.918 52 R CB 2.048 32.393 30.300 0.075 0.000 1.187 52 R HN -0.061 nan 8.270 nan 0.000 0.437 53 S N 2.110 117.855 115.700 0.075 0.000 2.552 53 S HA -0.022 4.448 4.470 0.000 0.000 0.289 53 S C 0.389 175.049 174.600 0.100 0.000 1.304 53 S CA -0.175 58.070 58.200 0.075 0.000 1.063 53 S CB 0.052 63.285 63.200 0.054 0.000 0.848 53 S HN 0.813 nan 8.310 nan 0.000 0.499 54 N N -0.406 118.365 118.700 0.118 0.000 2.735 54 N HA -0.174 4.566 4.740 0.000 0.000 0.248 54 N C 0.511 176.180 175.510 0.264 0.000 1.083 54 N CA 1.044 54.197 53.050 0.171 0.000 0.703 54 N CB -1.714 36.856 38.487 0.139 0.000 1.005 54 N HN 0.862 nan 8.380 nan 0.000 0.550 55 T N -4.618 110.074 114.554 0.229 0.000 3.044 55 T HA 0.626 4.976 4.350 0.000 0.000 0.260 55 T C 0.296 175.124 174.700 0.213 0.000 1.019 55 T CA 0.228 62.431 62.100 0.171 0.000 0.921 55 T CB 0.770 69.748 68.868 0.183 0.000 1.053 55 T HN 0.458 nan 8.240 nan 0.000 0.533 56 A N 1.356 124.358 122.820 0.303 0.000 2.408 56 A HA 0.762 5.082 4.320 0.000 0.000 0.295 56 A C -0.556 177.187 177.584 0.264 0.000 1.040 56 A CA -0.742 51.452 52.037 0.262 0.000 0.707 56 A CB 1.662 20.687 19.000 0.042 0.000 1.235 56 A HN 0.918 nan 8.150 nan 0.000 0.418 57 V N 0.838 120.923 119.914 0.285 0.000 3.001 57 V HA 0.948 5.068 4.120 0.000 0.000 0.314 57 V C 0.179 176.360 176.094 0.145 0.000 1.099 57 V CA -0.325 62.061 62.300 0.143 0.000 0.989 57 V CB 1.132 32.966 31.823 0.018 0.000 1.040 57 V HN 1.679 nan 8.190 nan 0.000 0.434 61 A N 2.855 125.621 122.820 -0.089 0.000 2.577 61 A HA 0.492 4.812 4.320 0.000 0.000 0.297 61 A C -1.670 175.998 177.584 0.140 0.000 1.060 61 A CA -0.629 51.464 52.037 0.092 0.000 0.697 61 A CB 1.576 20.636 19.000 0.099 0.000 1.281 61 A HN 0.577 nan 8.150 nan 0.000 0.402 62 D N 1.414 121.817 120.400 0.005 0.000 2.351 62 D HA 0.409 5.049 4.640 0.000 0.000 0.251 62 D C 0.368 176.577 176.300 -0.152 0.000 1.137 62 D CA 0.012 53.846 54.000 -0.277 0.000 0.879 62 D CB 0.894 41.578 40.800 -0.193 0.000 1.181 62 D HN 0.398 nan 8.370 nan 0.000 0.448 63 L N 2.677 123.792 121.223 -0.180 0.000 2.769 63 L HA 0.139 4.479 4.340 0.000 0.000 0.240 63 L C 0.712 177.545 176.870 -0.062 0.000 1.163 63 L CA -0.179 54.606 54.840 -0.092 0.000 0.962 63 L CB 0.192 42.204 42.059 -0.078 0.000 1.258 63 L HN 0.264 nan 8.230 nan 0.000 0.513 64 T N 0.729 115.236 114.554 -0.079 0.000 2.928 64 T HA -0.041 4.309 4.350 0.000 0.000 0.305 64 T C 0.449 175.144 174.700 -0.008 0.000 1.035 64 T CA -0.011 62.075 62.100 -0.024 0.000 1.145 64 T CB 0.422 69.282 68.868 -0.014 0.000 0.963 64 T HN 0.115 nan 8.240 nan 0.000 0.545 65 N N 2.065 120.769 118.700 0.008 0.000 2.454 65 N HA 0.224 4.964 4.740 0.000 0.000 0.260 65 N C -0.302 175.216 175.510 0.012 0.000 1.218 65 N CA 0.331 53.389 53.050 0.012 0.000 0.904 65 N CB 0.261 38.757 38.487 0.014 0.000 1.065 65 N HN 0.807 nan 8.380 nan 0.000 0.462 66 S N 1.873 117.580 115.700 0.013 0.000 2.636 66 S HA 0.228 4.698 4.470 0.000 0.000 0.266 66 S C 0.654 175.262 174.600 0.014 0.000 1.147 66 S CA -0.671 57.537 58.200 0.013 0.000 0.815 66 S CB 0.194 63.401 63.200 0.011 0.000 1.119 66 S HN 0.563 nan 8.310 nan 0.000 0.470 67 N N 1.023 119.731 118.700 0.013 0.000 2.205 67 N HA -0.148 4.592 4.740 0.000 0.000 0.186 67 N C 1.745 177.262 175.510 0.012 0.000 1.015 67 N CA 2.124 55.182 53.050 0.013 0.000 0.862 67 N CB -1.208 37.285 38.487 0.011 0.000 0.986 67 N HN 1.211 nan 8.380 nan 0.000 0.429 68 V N -2.876 117.044 119.914 0.010 0.000 3.608 68 V HA 0.177 4.297 4.120 0.000 0.000 0.269 68 V C 2.186 178.283 176.094 0.005 0.000 1.245 68 V CA 0.087 62.391 62.300 0.007 0.000 1.138 68 V CB -0.776 31.051 31.823 0.007 0.000 0.841 68 V HN 0.073 nan 8.190 nan 0.000 0.451 69 L N 1.592 122.818 121.223 0.006 0.000 2.013 69 L HA 0.009 4.349 4.340 0.000 0.000 0.212 69 L C 0.061 176.932 176.870 0.003 0.000 1.073 69 L CA 2.676 57.518 54.840 0.003 0.000 0.753 69 L CB -1.649 40.416 42.059 0.010 0.000 0.890 69 L HN 0.288 nan 8.230 nan 0.000 0.432 70 P HA -0.186 nan 4.420 nan 0.000 0.215 70 P C 1.576 178.870 177.300 -0.010 0.000 1.157 70 P CA 2.166 65.268 63.100 0.004 0.000 0.874 70 P CB -0.220 31.489 31.700 0.014 0.000 0.790 71 A N -0.693 122.124 122.820 -0.006 0.000 1.933 71 A HA -0.183 4.137 4.320 0.000 0.000 0.218 71 A C 2.337 179.915 177.584 -0.010 0.000 1.175 71 A CA 2.201 54.232 52.037 -0.009 0.000 0.628 71 A CB -1.588 17.408 19.000 -0.005 0.000 0.814 71 A HN 0.133 nan 8.150 nan 0.000 0.444 72 S N -0.782 114.912 115.700 -0.009 0.000 2.370 72 S HA -0.215 4.255 4.470 0.000 0.000 0.226 72 S C 1.926 176.513 174.600 -0.021 0.000 1.033 72 S CA 1.531 59.724 58.200 -0.012 0.000 1.011 72 S CB -0.718 62.473 63.200 -0.015 0.000 0.852 72 S HN 0.732 nan 8.310 nan 0.000 0.457 73 C N 1.270 120.553 119.300 -0.029 0.000 2.457 73 C HA 0.021 4.481 4.460 0.000 0.000 0.278 73 C C 2.672 177.650 174.990 -0.019 0.000 1.309 73 C CA 0.297 59.292 59.018 -0.039 0.000 1.735 73 C CB -1.127 26.585 27.740 -0.047 0.000 1.992 73 C HN 0.663 nan 8.230 nan 0.000 0.493 74 E N 0.798 120.986 120.200 -0.019 0.000 2.110 74 E HA -0.224 4.126 4.350 0.000 0.000 0.193 74 E C 2.059 178.661 176.600 0.004 0.000 0.988 74 E CA 1.038 57.429 56.400 -0.014 0.000 0.804 74 E CB -0.026 29.657 29.700 -0.028 0.000 0.745 74 E HN 0.443 nan 8.360 nan 0.000 0.458 75 E N 0.528 120.730 120.200 0.003 0.000 2.072 75 E HA -0.133 4.217 4.350 0.000 0.000 0.191 75 E C 2.082 178.702 176.600 0.032 0.000 0.985 75 E CA 0.642 57.050 56.400 0.014 0.000 0.801 75 E CB -0.177 29.527 29.700 0.007 0.000 0.750 75 E HN 0.391 nan 8.360 nan 0.000 0.452 76 I N 0.736 121.321 120.570 0.026 0.000 2.163 76 I HA -0.292 3.878 4.170 0.000 0.000 0.243 76 I C 2.135 178.302 176.117 0.084 0.000 1.085 76 I CA 0.731 62.056 61.300 0.041 0.000 1.347 76 I CB -0.248 37.746 38.000 -0.011 0.000 1.044 76 I HN 0.106 nan 8.210 nan 0.000 0.408 77 I N 0.711 121.341 120.570 0.101 0.000 2.226 77 I HA -0.296 3.874 4.170 0.000 0.000 0.245 77 I C 2.295 178.564 176.117 0.254 0.000 1.100 77 I CA 1.650 63.064 61.300 0.190 0.000 1.374 77 I CB -1.725 36.390 38.000 0.191 0.000 1.057 77 I HN 0.333 nan 8.210 nan 0.000 0.413 78 N N 1.091 119.884 118.700 0.155 0.000 2.166 78 N HA -0.180 4.560 4.740 0.000 0.000 0.186 78 N C 2.041 177.634 175.510 0.139 0.000 1.019 78 N CA 1.747 54.882 53.050 0.142 0.000 0.856 78 N CB -0.088 38.424 38.487 0.043 0.000 0.993 78 N HN 0.430 nan 8.380 nan 0.000 0.426 79 S N -1.348 114.405 115.700 0.088 0.000 2.399 79 S HA -0.146 4.324 4.470 0.000 0.000 0.231 79 S C 2.501 177.098 174.600 -0.005 0.000 1.022 79 S CA 1.013 59.232 58.200 0.032 0.000 0.983 79 S CB -1.110 62.108 63.200 0.029 0.000 0.803 79 S HN 0.500 nan 8.310 nan 0.000 0.480 80 C N 0.638 119.977 119.300 0.066 0.000 2.462 80 C HA 0.137 4.597 4.460 0.000 0.000 0.278 80 C C 2.297 177.267 174.990 -0.034 0.000 1.253 80 C CA 0.623 59.666 59.018 0.042 0.000 1.713 80 C CB -1.783 26.006 27.740 0.082 0.000 2.049 80 C HN 0.621 nan 8.230 nan 0.000 0.477 81 F N 1.239 121.207 119.950 0.030 0.000 2.126 81 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 81 F C 2.620 178.402 175.800 -0.031 0.000 1.096 81 F CA 2.223 60.229 58.000 0.010 0.000 1.255 81 F CB -0.600 38.393 39.000 -0.012 0.000 0.997 81 F HN 0.272 nan 8.300 nan 0.000 0.479 82 R N 0.645 121.211 120.500 0.110 0.000 2.073 82 R HA -0.139 4.201 4.340 0.000 0.000 0.234 82 R C 2.261 178.495 176.300 -0.111 0.000 1.134 82 R CA 1.513 57.616 56.100 0.006 0.000 0.952 82 R CB -0.538 29.756 30.300 -0.011 0.000 0.850 82 R HN 0.236 nan 8.270 nan 0.000 0.433 83 A N -0.323 122.321 122.820 -0.294 0.000 1.897 83 A HA 0.011 4.331 4.320 0.000 0.000 0.215 83 A C 1.518 178.737 177.584 -0.608 0.000 1.181 83 A CA 0.971 52.621 52.037 -0.645 0.000 0.620 83 A CB -0.184 18.085 19.000 -1.219 0.000 0.821 83 A HN 0.468 nan 8.150 nan 0.000 0.443 84 F N -2.386 117.565 119.950 0.003 0.000 2.767 84 F HA 0.386 4.913 4.527 -0.000 0.000 0.323 84 F C 1.690 177.467 175.800 -0.039 0.000 1.091 84 F CA 0.328 58.314 58.000 -0.022 0.000 1.192 84 F CB 0.778 39.755 39.000 -0.039 0.000 1.056 84 F HN 0.352 nan 8.300 nan 0.000 0.571 85 G N 2.098 110.959 108.800 0.102 0.000 2.162 85 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 85 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 85 G C 0.126 175.058 174.900 0.054 0.000 0.976 85 G CA 0.329 45.497 45.100 0.113 0.000 0.655 85 G HN 0.530 nan 8.290 nan 0.000 0.533 86 R N -2.364 118.007 120.500 -0.216 0.000 2.728 86 R HA 0.639 4.979 4.340 0.000 0.000 0.274 86 R C -1.518 174.288 176.300 -0.824 0.000 1.032 86 R CA -0.451 55.349 56.100 -0.500 0.000 0.866 86 R CB 0.786 30.990 30.300 -0.158 0.000 1.263 86 R HN 0.737 nan 8.270 nan 0.000 0.475 87 C N 1.771 120.536 119.300 -0.892 0.000 2.571 87 C HA 0.429 4.889 4.460 0.000 0.000 0.343 87 C C -0.063 174.874 174.990 -0.087 0.000 1.082 87 C CA -0.372 58.380 59.018 -0.444 0.000 1.339 87 C CB 0.727 28.160 27.740 -0.510 0.000 1.893 87 C HN 0.955 nan 8.230 nan 0.000 0.445 88 D N 2.355 122.829 120.400 0.124 0.000 2.380 88 D HA 0.150 4.790 4.640 0.000 0.000 0.212 88 D C 0.114 176.659 176.300 0.408 0.000 1.021 88 D CA 0.840 54.983 54.000 0.238 0.000 0.884 88 D CB 1.049 41.964 40.800 0.191 0.000 1.001 88 D HN 0.384 nan 8.370 nan 0.000 0.506 89 V N 1.720 121.828 119.914 0.323 0.000 2.760 89 V HA 0.309 4.429 4.120 0.000 0.000 0.309 89 V C -1.249 174.820 176.094 -0.042 0.000 1.077 89 V CA -0.898 61.442 62.300 0.066 0.000 0.910 89 V CB 2.996 34.766 31.823 -0.088 0.000 1.008 89 V HN -0.039 nan 8.190 nan 0.000 0.424 90 L N 6.132 127.162 121.223 -0.321 0.000 2.349 90 L HA 0.768 5.108 4.340 0.000 0.000 0.278 90 L C -0.886 175.838 176.870 -0.242 0.000 0.996 90 L CA -0.139 54.517 54.840 -0.308 0.000 0.825 90 L CB 1.852 43.565 42.059 -0.577 0.000 1.243 90 L HN 0.420 nan 8.230 nan 0.000 0.412 91 V N 5.198 125.023 119.914 -0.149 0.000 2.334 91 V HA 0.444 4.564 4.120 0.000 0.000 0.281 91 V C -0.124 175.916 176.094 -0.089 0.000 1.016 91 V CA -0.690 61.538 62.300 -0.120 0.000 0.832 91 V CB 1.146 32.911 31.823 -0.096 0.000 0.999 91 V HN 0.706 nan 8.190 nan 0.000 0.439 92 N N 4.053 122.698 118.700 -0.093 0.000 2.555 92 N HA 0.112 4.852 4.740 0.000 0.000 0.244 92 N C 0.706 176.191 175.510 -0.041 0.000 1.114 92 N CA 0.137 53.145 53.050 -0.069 0.000 0.963 92 N CB 0.863 39.306 38.487 -0.074 0.000 1.276 92 N HN 0.789 nan 8.380 nan 0.000 0.510 93 N N 1.369 120.058 118.700 -0.017 0.000 2.510 93 N HA 0.071 4.811 4.740 0.000 0.000 0.186 93 N C 0.231 175.763 175.510 0.036 0.000 1.051 93 N CA -0.155 52.898 53.050 0.005 0.000 0.877 93 N CB 0.239 38.733 38.487 0.011 0.000 1.183 93 N HN 0.373 nan 8.380 nan 0.000 0.443 94 A N 0.300 123.158 122.820 0.062 0.000 2.565 94 A HA 0.381 4.701 4.320 0.000 0.000 0.237 94 A C 0.036 177.673 177.584 0.090 0.000 1.053 94 A CA 0.575 52.675 52.037 0.105 0.000 0.755 94 A CB -0.179 18.909 19.000 0.148 0.000 0.980 94 A HN 0.328 nan 8.150 nan 0.000 0.506 95 S N 0.944 116.718 115.700 0.123 0.000 2.584 95 S HA 0.570 5.040 4.470 0.000 0.000 0.280 95 S C -0.559 174.163 174.600 0.204 0.000 1.162 95 S CA 0.034 58.324 58.200 0.150 0.000 0.951 95 S CB 0.741 64.032 63.200 0.151 0.000 1.108 95 S HN 2.064 nan 8.310 nan 0.000 0.464 96 A N 3.677 126.628 122.820 0.219 0.000 2.354 96 A HA 0.802 5.122 4.320 0.000 0.000 0.269 96 A C -0.738 177.026 177.584 0.299 0.000 1.109 96 A CA -0.391 51.800 52.037 0.256 0.000 0.800 96 A CB 0.120 19.249 19.000 0.215 0.000 1.045 96 A HN 1.348 nan 8.150 nan 0.000 0.489 97 F N 3.774 123.778 119.950 0.090 0.000 2.831 97 F HA 0.575 5.102 4.527 -0.001 0.000 0.346 97 F C -1.416 174.461 175.800 0.129 0.000 1.224 97 F CA -0.538 57.426 58.000 -0.059 0.000 1.048 97 F CB 1.041 39.927 39.000 -0.191 0.000 1.339 97 F HN 0.751 nan 8.300 nan 0.000 0.514 98 Y N 3.914 124.018 120.300 -0.326 0.000 2.662 98 Y HA 0.684 5.235 4.550 0.001 0.000 0.334 98 Y C -3.234 172.184 175.900 -0.804 0.000 1.185 98 Y CA -2.944 54.877 58.100 -0.466 0.000 1.074 98 Y CB 0.449 38.768 38.460 -0.236 0.000 1.330 98 Y HN 0.214 nan 8.280 nan 0.000 0.458 99 P HA 0.221 nan 4.420 nan 0.000 0.275 99 P C -0.410 176.644 177.300 -0.411 0.000 1.228 99 P CA -0.089 62.283 63.100 -1.213 0.000 0.786 99 P CB 1.248 32.406 31.700 -0.903 0.000 0.927 100 T N -1.122 113.239 114.554 -0.322 0.000 3.209 100 T HA 0.403 4.753 4.350 0.000 0.000 0.366 100 T C -2.772 171.876 174.700 -0.086 0.000 1.293 100 T CA -2.318 59.713 62.100 -0.114 0.000 1.417 100 T CB -0.050 68.781 68.868 -0.062 0.000 1.013 100 T HN 0.097 nan 8.240 nan 0.000 0.572 101 P HA 0.189 nan 4.420 nan 0.000 0.265 101 P C 0.954 178.242 177.300 -0.019 0.000 1.193 101 P CA -0.391 62.682 63.100 -0.044 0.000 0.765 101 P CB 0.764 32.441 31.700 -0.039 0.000 0.823 102 L N 1.743 122.964 121.223 -0.005 0.000 2.156 102 L HA -0.017 4.323 4.340 0.000 0.000 0.208 102 L C 1.024 177.894 176.870 -0.000 0.000 1.095 102 L CA 0.977 55.817 54.840 0.001 0.000 0.770 102 L CB -0.235 41.828 42.059 0.008 0.000 0.914 102 L HN 0.189 nan 8.230 nan 0.000 0.439 114 K N 1.322 121.687 120.400 -0.058 0.000 2.489 114 K HA 0.331 4.651 4.320 0.000 0.000 0.278 114 K C 0.924 177.520 176.600 -0.006 0.000 1.000 114 K CA 0.606 56.875 56.287 -0.030 0.000 1.012 114 K CB 0.369 32.847 32.500 -0.037 0.000 0.903 114 K HN 0.700 nan 8.250 nan 0.000 0.485 115 T N -1.159 113.399 114.554 0.007 0.000 2.856 115 T HA -0.023 4.327 4.350 0.000 0.000 0.306 115 T C 1.272 175.989 174.700 0.028 0.000 1.062 115 T CA -0.780 61.328 62.100 0.013 0.000 1.083 115 T CB 1.177 70.053 68.868 0.013 0.000 0.984 115 T HN 0.350 nan 8.240 nan 0.000 0.542 116 V N 1.668 121.596 119.914 0.024 0.000 2.490 116 V HA -0.150 3.970 4.120 0.000 0.000 0.250 116 V C 2.738 178.853 176.094 0.035 0.000 1.061 116 V CA 2.339 64.657 62.300 0.031 0.000 1.064 116 V CB -0.993 30.841 31.823 0.018 0.000 0.670 116 V HN 1.009 nan 8.190 nan 0.000 0.461 117 E N -0.905 119.311 120.200 0.027 0.000 2.150 117 E HA -0.190 4.160 4.350 0.000 0.000 0.193 117 E C 2.011 178.633 176.600 0.037 0.000 0.985 117 E CA 1.778 58.194 56.400 0.025 0.000 0.814 117 E CB -1.047 28.664 29.700 0.017 0.000 0.752 117 E HN 0.586 nan 8.360 nan 0.000 0.466 118 T N 1.834 116.415 114.554 0.045 0.000 2.746 118 T HA -0.153 4.197 4.350 0.000 0.000 0.267 118 T C 1.970 176.731 174.700 0.102 0.000 1.039 118 T CA 1.753 63.891 62.100 0.062 0.000 1.142 118 T CB -0.147 68.754 68.868 0.054 0.000 0.866 118 T HN 0.292 nan 8.240 nan 0.000 0.444 119 Q N 0.368 120.242 119.800 0.124 0.000 2.084 119 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 119 Q C 2.588 178.638 176.000 0.084 0.000 0.978 119 Q CA 1.105 57.019 55.803 0.185 0.000 0.844 119 Q CB -0.526 28.330 28.738 0.198 0.000 0.898 119 Q HN 0.329 nan 8.270 nan 0.000 0.426 120 V N 1.382 121.327 119.914 0.051 0.000 2.252 120 V HA -0.345 3.775 4.120 0.000 0.000 0.249 120 V C 2.346 178.456 176.094 0.027 0.000 1.056 120 V CA 2.057 64.371 62.300 0.024 0.000 1.022 120 V CB -1.102 30.731 31.823 0.015 0.000 0.641 120 V HN 0.451 nan 8.190 nan 0.000 0.445 121 A N -0.720 122.123 122.820 0.038 0.000 1.902 121 A HA -0.253 4.067 4.320 0.000 0.000 0.217 121 A C 2.183 179.794 177.584 0.044 0.000 1.181 121 A CA 2.029 54.087 52.037 0.035 0.000 0.623 121 A CB -0.472 18.549 19.000 0.035 0.000 0.818 121 A HN 0.654 nan 8.150 nan 0.000 0.443 122 E N -0.384 119.862 120.200 0.077 0.000 2.028 122 E HA -0.104 4.246 4.350 0.000 0.000 0.191 122 E C 2.038 178.677 176.600 0.065 0.000 0.988 122 E CA 1.219 57.679 56.400 0.100 0.000 0.799 122 E CB -0.249 29.577 29.700 0.210 0.000 0.755 122 E HN 0.600 nan 8.360 nan 0.000 0.447 123 L N 0.709 121.944 121.223 0.019 0.000 2.072 123 L HA -0.131 4.209 4.340 0.000 0.000 0.205 123 L C 2.340 179.212 176.870 0.004 0.000 1.079 123 L CA 0.484 55.313 54.840 -0.019 0.000 0.752 123 L CB -0.187 41.809 42.059 -0.106 0.000 0.906 123 L HN 0.190 nan 8.230 nan 0.000 0.436 124 I N -0.185 120.384 120.570 -0.002 0.000 2.406 124 I HA -0.068 4.102 4.170 0.000 0.000 0.249 124 I C 2.641 178.757 176.117 -0.000 0.000 1.122 124 I CA 1.341 62.635 61.300 -0.010 0.000 1.431 124 I CB -1.937 36.054 38.000 -0.016 0.000 1.087 124 I HN 0.200 nan 8.210 nan 0.000 0.424 125 G N 1.594 110.400 108.800 0.011 0.000 2.480 125 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 125 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 125 G C 1.764 176.673 174.900 0.015 0.000 1.200 125 G CA 2.116 47.224 45.100 0.014 0.000 0.782 125 G HN 0.464 nan 8.290 nan 0.000 0.554 126 T N -0.835 113.733 114.554 0.023 0.000 2.737 126 T HA -0.093 4.257 4.350 0.000 0.000 0.265 126 T C 2.062 176.776 174.700 0.023 0.000 1.038 126 T CA 1.463 63.580 62.100 0.027 0.000 1.144 126 T CB -0.325 68.580 68.868 0.062 0.000 0.866 126 T HN 0.218 nan 8.240 nan 0.000 0.434 127 N N 1.366 120.078 118.700 0.020 0.000 2.457 127 N HA 0.250 4.990 4.740 0.000 0.000 0.180 127 N C 1.622 177.119 175.510 -0.022 0.000 1.050 127 N CA 1.095 54.140 53.050 -0.008 0.000 0.906 127 N CB 0.152 38.610 38.487 -0.048 0.000 0.968 127 N HN 0.684 nan 8.380 nan 0.000 0.445 128 A N -0.035 122.781 122.820 -0.006 0.000 1.773 128 A HA 0.202 4.522 4.320 0.000 0.000 0.210 128 A C 1.676 179.291 177.584 0.051 0.000 1.775 128 A CA -0.126 51.913 52.037 0.004 0.000 1.157 128 A CB 0.101 19.087 19.000 -0.024 0.000 1.119 128 A HN -0.044 nan 8.150 nan 0.000 0.501 129 I N 1.259 121.856 120.570 0.045 0.000 2.233 129 I HA -0.104 4.066 4.170 0.000 0.000 0.243 129 I C 2.884 179.090 176.117 0.148 0.000 1.093 129 I CA 1.712 63.073 61.300 0.101 0.000 1.380 129 I CB -1.765 36.267 38.000 0.053 0.000 1.067 129 I HN 0.340 nan 8.210 nan 0.000 0.413 130 A N 1.804 124.662 122.820 0.063 0.000 1.858 130 A HA -0.118 4.202 4.320 0.000 0.000 0.216 130 A C 0.317 177.908 177.584 0.012 0.000 1.190 130 A CA 1.723 53.773 52.037 0.021 0.000 0.617 130 A CB -2.077 16.906 19.000 -0.028 0.000 0.827 130 A HN 0.265 nan 8.150 nan 0.000 0.443 131 P HA -0.210 nan 4.420 nan 0.000 0.216 131 P C 1.478 178.800 177.300 0.038 0.000 1.154 131 P CA 1.446 64.549 63.100 0.004 0.000 0.865 131 P CB -0.167 31.538 31.700 0.008 0.000 0.789 132 F N 0.012 119.939 119.950 -0.039 0.000 2.102 132 F HA -0.159 4.369 4.527 0.001 0.000 0.298 132 F C 1.920 177.709 175.800 -0.019 0.000 1.105 132 F CA 1.501 59.485 58.000 -0.027 0.000 1.239 132 F CB -0.986 38.000 39.000 -0.022 0.000 0.991 132 F HN -0.254 nan 8.300 nan 0.000 0.474 133 L N -0.067 121.053 121.223 -0.172 0.000 2.046 133 L HA -0.215 4.125 4.340 0.000 0.000 0.208 133 L C 2.508 179.262 176.870 -0.193 0.000 1.077 133 L CA 1.143 55.834 54.840 -0.248 0.000 0.747 133 L CB -0.814 41.224 42.059 -0.035 0.000 0.896 133 L HN 0.238 nan 8.230 nan 0.000 0.432 134 L N -0.884 120.270 121.223 -0.114 0.000 2.083 134 L HA -0.194 4.146 4.340 0.000 0.000 0.209 134 L C 2.638 179.475 176.870 -0.054 0.000 1.083 134 L CA 1.395 56.194 54.840 -0.070 0.000 0.752 134 L CB -0.782 41.235 42.059 -0.069 0.000 0.899 134 L HN 0.247 nan 8.230 nan 0.000 0.433 135 T N -0.354 114.130 114.554 -0.117 0.000 2.684 135 T HA -0.309 4.041 4.350 0.000 0.000 0.267 135 T C 1.835 176.481 174.700 -0.090 0.000 1.036 135 T CA 1.875 63.915 62.100 -0.100 0.000 1.148 135 T CB -0.236 68.558 68.868 -0.124 0.000 0.863 135 T HN 0.295 nan 8.240 nan 0.000 0.436 136 M N 1.029 120.472 119.600 -0.262 0.000 2.073 136 M HA -0.175 4.305 4.480 0.000 0.000 0.258 136 M C 2.335 178.557 176.300 -0.131 0.000 1.070 136 M CA 1.794 56.938 55.300 -0.260 0.000 1.103 136 M CB -0.234 32.104 32.600 -0.437 0.000 1.321 136 M HN 0.120 nan 8.290 nan 0.000 0.405 137 S N 0.120 115.766 115.700 -0.090 0.000 2.368 137 S HA -0.144 4.326 4.470 0.000 0.000 0.225 137 S C 1.521 176.140 174.600 0.031 0.000 1.030 137 S CA 1.492 59.669 58.200 -0.038 0.000 0.999 137 S CB -0.649 62.541 63.200 -0.016 0.000 0.844 137 S HN 0.624 nan 8.310 nan 0.000 0.459 138 F N 2.558 122.477 119.950 -0.052 0.000 2.095 138 F HA -0.179 4.348 4.527 0.000 0.000 0.298 138 F C 2.337 178.121 175.800 -0.026 0.000 1.104 138 F CA 1.307 59.312 58.000 0.008 0.000 1.232 138 F CB -0.637 38.359 39.000 -0.007 0.000 0.987 138 F HN 0.183 nan 8.300 nan 0.000 0.475 139 A N -0.365 122.513 122.820 0.097 0.000 1.898 139 A HA -0.236 4.084 4.320 0.000 0.000 0.216 139 A C 2.070 179.510 177.584 -0.240 0.000 1.181 139 A CA 1.693 53.670 52.037 -0.099 0.000 0.620 139 A CB -1.022 17.912 19.000 -0.110 0.000 0.819 139 A HN 0.520 nan 8.150 nan 0.000 0.442 140 Q N -0.056 119.630 119.800 -0.191 0.000 2.084 140 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 140 Q C 1.885 177.753 176.000 -0.220 0.000 0.978 140 Q CA 1.560 57.244 55.803 -0.198 0.000 0.844 140 Q CB -0.190 28.456 28.738 -0.153 0.000 0.898 140 Q HN 0.523 nan 8.270 nan 0.000 0.426 141 R N 0.268 120.619 120.500 -0.248 0.000 2.339 141 R HA 0.048 4.388 4.340 0.000 0.000 0.199 141 R C 0.301 176.422 176.300 -0.299 0.000 1.018 141 R CA 0.306 56.185 56.100 -0.369 0.000 1.036 141 R CB -0.058 29.916 30.300 -0.544 0.000 0.899 141 R HN 0.403 nan 8.270 nan 0.000 0.473 153 N N 2.178 120.907 118.700 0.048 0.000 2.725 153 N HA 0.370 5.110 4.740 0.000 0.000 0.248 153 N C -1.493 174.079 175.510 0.103 0.000 1.402 153 N CA -0.394 52.693 53.050 0.061 0.000 0.766 153 N CB 0.331 38.842 38.487 0.041 0.000 1.223 153 N HN 0.735 nan 8.380 nan 0.000 0.515 154 L N 1.507 122.807 121.223 0.127 0.000 2.292 154 L HA 0.638 4.978 4.340 0.000 0.000 0.284 154 L C 0.348 177.324 176.870 0.178 0.000 1.065 154 L CA -0.454 54.518 54.840 0.220 0.000 0.806 154 L CB 1.143 43.353 42.059 0.253 0.000 1.175 154 L HN 0.574 nan 8.230 nan 0.000 0.431 155 S N 3.196 118.981 115.700 0.142 0.000 2.588 155 S HA 0.732 5.202 4.470 0.000 0.000 0.269 155 S C -1.034 173.445 174.600 -0.202 0.000 1.157 155 S CA -0.908 57.285 58.200 -0.012 0.000 0.824 155 S CB 1.766 64.946 63.200 -0.034 0.000 1.126 155 S HN 0.416 nan 8.310 nan 0.000 0.464 156 I N 1.390 121.819 120.570 -0.235 0.000 2.498 156 I HA 0.574 4.744 4.170 0.000 0.000 0.290 156 I C -1.224 174.783 176.117 -0.183 0.000 1.032 156 I CA -1.101 60.011 61.300 -0.313 0.000 1.073 156 I CB 2.211 40.005 38.000 -0.342 0.000 1.251 156 I HN 0.505 nan 8.210 nan 0.000 0.426 157 V N 5.303 125.114 119.914 -0.171 0.000 2.487 157 V HA 0.403 4.523 4.120 0.000 0.000 0.298 157 V C -0.430 175.602 176.094 -0.103 0.000 1.028 157 V CA -0.794 61.437 62.300 -0.115 0.000 0.860 157 V CB 1.802 33.565 31.823 -0.100 0.000 0.991 157 V HN 0.618 nan 8.190 nan 0.000 0.427 158 N N 4.369 123.021 118.700 -0.080 0.000 2.425 158 N HA 0.399 5.139 4.740 0.000 0.000 0.268 158 N C -0.766 174.709 175.510 -0.058 0.000 0.991 158 N CA -0.596 52.413 53.050 -0.069 0.000 0.931 158 N CB 2.092 40.541 38.487 -0.062 0.000 1.130 158 N HN 0.426 nan 8.380 nan 0.000 0.493 159 L N 2.819 124.011 121.223 -0.052 0.000 2.407 159 L HA 0.170 4.510 4.340 0.000 0.000 0.282 159 L C 0.741 177.578 176.870 -0.055 0.000 1.110 159 L CA 0.082 54.893 54.840 -0.048 0.000 0.863 159 L CB -0.729 41.308 42.059 -0.038 0.000 1.207 159 L HN 0.535 nan 8.230 nan 0.000 0.454 160 C N 2.592 121.853 119.300 -0.065 0.000 2.108 160 C HA 0.531 4.991 4.460 0.000 0.000 0.348 160 C C 0.515 175.455 174.990 -0.084 0.000 2.883 160 C CA -0.519 58.448 59.018 -0.085 0.000 1.843 160 C CB 1.603 29.290 27.740 -0.088 0.000 2.291 160 C HN 0.756 nan 8.230 nan 0.000 0.353 161 D N -1.309 119.033 120.400 -0.098 0.000 2.891 161 D HA 0.387 5.027 4.640 0.000 0.000 0.224 161 D C 0.075 176.326 176.300 -0.082 0.000 1.321 161 D CA -0.182 53.770 54.000 -0.081 0.000 0.929 161 D CB 1.690 42.461 40.800 -0.047 0.000 1.551 161 D HN 0.532 nan 8.370 nan 0.000 0.574 162 A N 3.763 126.541 122.820 -0.069 0.000 2.121 162 A HA -0.049 4.271 4.320 0.000 0.000 0.218 162 A C 1.501 179.065 177.584 -0.034 0.000 1.154 162 A CA 0.822 52.828 52.037 -0.051 0.000 0.679 162 A CB -0.146 18.829 19.000 -0.041 0.000 0.795 162 A HN 0.559 nan 8.150 nan 0.000 0.458 163 M N 0.535 120.117 119.600 -0.031 0.000 2.493 163 M HA 0.063 4.543 4.480 0.000 0.000 0.244 163 M C 1.640 177.954 176.300 0.024 0.000 1.182 163 M CA 0.254 55.558 55.300 0.008 0.000 0.981 163 M CB -0.565 32.040 32.600 0.008 0.000 1.551 163 M HN 0.359 nan 8.290 nan 0.000 0.476 164 V N -1.467 118.428 119.914 -0.032 0.000 2.453 164 V HA -0.200 3.921 4.120 0.000 0.000 0.252 164 V C 1.223 177.369 176.094 0.087 0.000 1.068 164 V CA 1.838 64.100 62.300 -0.063 0.000 1.070 164 V CB -0.710 30.888 31.823 -0.375 0.000 0.664 164 V HN 0.313 nan 8.190 nan 0.000 0.461 165 D N -0.332 120.115 120.400 0.078 0.000 2.349 165 D HA 0.140 4.780 4.640 0.000 0.000 0.214 165 D C 0.729 177.095 176.300 0.109 0.000 1.063 165 D CA 0.345 54.422 54.000 0.130 0.000 0.847 165 D CB 0.461 41.318 40.800 0.095 0.000 0.933 165 D HN 0.619 nan 8.370 nan 0.000 0.513 166 Q N 1.124 120.986 119.800 0.102 0.000 3.075 166 Q HA 0.214 4.554 4.340 0.000 0.000 0.318 166 Q C -2.431 173.645 176.000 0.126 0.000 0.907 166 Q CA -1.262 54.605 55.803 0.107 0.000 0.882 166 Q CB 2.188 30.986 28.738 0.101 0.000 1.386 166 Q HN 0.074 nan 8.270 nan 0.000 0.408 167 P HA 0.105 nan 4.420 nan 0.000 0.274 167 P C -0.243 177.153 177.300 0.160 0.000 1.256 167 P CA -0.457 62.737 63.100 0.156 0.000 0.795 167 P CB 0.892 32.705 31.700 0.188 0.000 1.038 168 C N 1.273 120.647 119.300 0.123 0.000 2.653 168 C HA 0.164 4.624 4.460 0.000 0.000 0.421 168 C C 1.216 176.373 174.990 0.279 0.000 1.334 168 C CA -0.235 58.843 59.018 0.101 0.000 1.885 168 C CB -1.311 26.197 27.740 -0.387 0.000 2.645 168 C HN 0.586 nan 8.230 nan 0.000 0.601 169 M N 4.202 123.968 119.600 0.277 0.000 2.260 169 M HA 0.365 4.845 4.480 0.000 0.000 0.348 169 M C 0.972 177.470 176.300 0.331 0.000 1.342 169 M CA 1.316 56.768 55.300 0.253 0.000 1.040 169 M CB -0.363 32.345 32.600 0.181 0.000 1.810 169 M HN 1.191 nan 8.290 nan 0.000 0.453 170 A N 4.030 126.973 122.820 0.206 0.000 2.899 170 A HA -0.216 4.104 4.320 0.000 0.000 0.257 170 A C 0.154 177.732 177.584 -0.011 0.000 1.335 170 A CA 1.327 53.413 52.037 0.082 0.000 0.924 170 A CB -2.778 16.223 19.000 0.002 0.000 1.105 170 A HN 0.803 nan 8.150 nan 0.000 0.765 171 F N 0.639 120.618 119.950 0.049 0.000 2.983 171 F HA 0.313 4.840 4.527 -0.001 0.000 0.307 171 F C 1.712 177.578 175.800 0.109 0.000 1.218 171 F CA 0.588 58.626 58.000 0.063 0.000 1.323 171 F CB 0.137 39.201 39.000 0.107 0.000 0.989 171 F HN 0.177 nan 8.300 nan 0.000 0.509 172 S N 0.240 116.037 115.700 0.161 0.000 2.353 172 S HA -0.193 4.277 4.470 0.000 0.000 0.222 172 S C 2.134 176.793 174.600 0.099 0.000 1.035 172 S CA 1.251 59.520 58.200 0.115 0.000 1.025 172 S CB -0.233 63.000 63.200 0.054 0.000 0.902 172 S HN 0.358 nan 8.310 nan 0.000 0.440 173 L N 0.493 121.754 121.223 0.064 0.000 2.027 173 L HA -0.024 4.316 4.340 0.000 0.000 0.206 173 L C 2.051 178.955 176.870 0.056 0.000 1.074 173 L CA 1.675 56.533 54.840 0.030 0.000 0.745 173 L CB -1.222 40.828 42.059 -0.015 0.000 0.898 173 L HN 0.403 nan 8.230 nan 0.000 0.433 174 Y N 0.409 120.718 120.300 0.015 0.000 2.128 174 Y HA -0.322 4.228 4.550 0.000 0.000 0.284 174 Y C 2.598 178.574 175.900 0.128 0.000 1.154 174 Y CA 2.356 60.510 58.100 0.090 0.000 1.149 174 Y CB -0.542 38.066 38.460 0.247 0.000 0.976 174 Y HN 0.400 nan 8.280 nan 0.000 0.505 175 N N -0.239 118.511 118.700 0.083 0.000 2.166 175 N HA -0.214 4.526 4.740 0.000 0.000 0.186 175 N C 1.866 177.401 175.510 0.042 0.000 1.019 175 N CA 1.631 54.703 53.050 0.036 0.000 0.856 175 N CB -0.184 38.431 38.487 0.213 0.000 0.993 175 N HN 0.469 nan 8.380 nan 0.000 0.426 176 M N 0.256 119.873 119.600 0.027 0.000 2.080 176 M HA -0.114 4.366 4.480 0.000 0.000 0.260 176 M C 2.360 178.650 176.300 -0.017 0.000 1.068 176 M CA 1.932 57.236 55.300 0.007 0.000 1.109 176 M CB -0.584 32.009 32.600 -0.011 0.000 1.342 176 M HN 0.235 nan 8.290 nan 0.000 0.405 177 G N 0.211 108.962 108.800 -0.081 0.000 2.418 177 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 177 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 177 G C 1.649 176.463 174.900 -0.144 0.000 1.158 177 G CA 0.671 45.709 45.100 -0.103 0.000 0.771 177 G HN 0.234 nan 8.290 nan 0.000 0.545 178 K N 0.236 120.476 120.400 -0.268 0.000 2.097 178 K HA -0.046 4.274 4.320 0.000 0.000 0.206 178 K C 2.066 178.562 176.600 -0.173 0.000 1.049 178 K CA 0.771 56.896 56.287 -0.269 0.000 0.933 178 K CB -0.600 31.649 32.500 -0.418 0.000 0.717 178 K HN 0.408 nan 8.250 nan 0.000 0.442 179 H N 0.467 119.460 119.070 -0.128 0.000 2.321 179 H HA -0.030 4.527 4.556 0.002 0.000 0.300 179 H C 1.961 177.249 175.328 -0.066 0.000 1.087 179 H CA 1.562 57.563 56.048 -0.077 0.000 1.319 179 H CB 0.104 29.831 29.762 -0.059 0.000 1.379 179 H HN 0.195 nan 8.280 nan 0.000 0.501 180 A N 1.082 123.934 122.820 0.053 0.000 1.908 180 A HA -0.169 4.151 4.320 0.000 0.000 0.218 180 A C 2.496 180.071 177.584 -0.015 0.000 1.181 180 A CA 1.427 53.465 52.037 0.001 0.000 0.627 180 A CB -0.800 18.184 19.000 -0.027 0.000 0.818 180 A HN 0.304 nan 8.150 nan 0.000 0.445 181 L N -0.099 121.101 121.223 -0.038 0.000 2.083 181 L HA -0.112 4.228 4.340 0.000 0.000 0.209 181 L C 2.414 179.258 176.870 -0.043 0.000 1.083 181 L CA 1.750 56.565 54.840 -0.042 0.000 0.752 181 L CB -0.490 41.529 42.059 -0.068 0.000 0.899 181 L HN 0.175 nan 8.230 nan 0.000 0.433 182 V N -0.085 119.792 119.914 -0.062 0.000 2.255 182 V HA -0.253 3.867 4.120 0.000 0.000 0.247 182 V C 2.625 178.709 176.094 -0.017 0.000 1.051 182 V CA 1.898 64.166 62.300 -0.054 0.000 1.018 182 V CB -1.716 30.057 31.823 -0.084 0.000 0.641 182 V HN 0.612 nan 8.190 nan 0.000 0.445 183 G N -0.131 108.670 108.800 0.001 0.000 2.440 183 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 183 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 183 G C 1.592 176.500 174.900 0.014 0.000 1.154 183 G CA 1.284 46.390 45.100 0.010 0.000 0.767 183 G HN 0.446 nan 8.290 nan 0.000 0.552 184 L N 1.007 122.241 121.223 0.018 0.000 2.046 184 L HA -0.008 4.332 4.340 0.000 0.000 0.208 184 L C 2.894 179.783 176.870 0.031 0.000 1.077 184 L CA 2.684 57.553 54.840 0.049 0.000 0.747 184 L CB -1.090 41.011 42.059 0.070 0.000 0.896 184 L HN 0.195 nan 8.230 nan 0.000 0.432 185 T N -0.544 114.013 114.554 0.004 0.000 2.684 185 T HA -0.252 4.098 4.350 0.000 0.000 0.267 185 T C 1.826 176.524 174.700 -0.003 0.000 1.036 185 T CA 2.038 64.132 62.100 -0.011 0.000 1.148 185 T CB -0.241 68.611 68.868 -0.027 0.000 0.863 185 T HN 0.504 nan 8.240 nan 0.000 0.436 186 Q N 0.445 120.246 119.800 0.002 0.000 2.046 186 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 186 Q C 2.830 178.839 176.000 0.015 0.000 0.975 186 Q CA 1.341 57.147 55.803 0.005 0.000 0.836 186 Q CB -0.170 28.571 28.738 0.005 0.000 0.896 186 Q HN 0.371 nan 8.270 nan 0.000 0.428 187 S N 0.697 116.413 115.700 0.027 0.000 2.368 187 S HA -0.150 4.320 4.470 0.000 0.000 0.225 187 S C 2.012 176.643 174.600 0.052 0.000 1.030 187 S CA 1.134 59.359 58.200 0.041 0.000 0.999 187 S CB -0.229 63.003 63.200 0.052 0.000 0.844 187 S HN 0.488 nan 8.310 nan 0.000 0.459 188 A N 1.207 124.059 122.820 0.053 0.000 1.968 188 A HA 0.313 4.633 4.320 0.000 0.000 0.217 188 A C 2.294 179.902 177.584 0.041 0.000 1.169 188 A CA 1.357 53.426 52.037 0.053 0.000 0.638 188 A CB -0.883 18.141 19.000 0.041 0.000 0.812 188 A HN 0.479 nan 8.150 nan 0.000 0.446 189 A N -0.034 122.798 122.820 0.020 0.000 1.883 189 A HA -0.086 4.234 4.320 0.000 0.000 0.217 189 A C 2.150 179.742 177.584 0.013 0.000 1.186 189 A CA 1.767 53.808 52.037 0.007 0.000 0.624 189 A CB -0.691 18.301 19.000 -0.013 0.000 0.822 189 A HN 0.709 nan 8.150 nan 0.000 0.444 190 L N -0.187 121.046 121.223 0.015 0.000 1.994 190 L HA -0.165 4.175 4.340 0.000 0.000 0.208 190 L C 2.376 179.266 176.870 0.034 0.000 1.071 190 L CA 2.792 57.641 54.840 0.015 0.000 0.745 190 L CB -0.507 41.562 42.059 0.016 0.000 0.892 190 L HN 0.595 nan 8.230 nan 0.000 0.431 191 E N -0.820 119.416 120.200 0.061 0.000 2.152 191 E HA -0.159 4.191 4.350 0.000 0.000 0.192 191 E C 2.035 178.736 176.600 0.168 0.000 0.983 191 E CA 1.035 57.493 56.400 0.098 0.000 0.818 191 E CB -0.068 29.694 29.700 0.103 0.000 0.758 191 E HN 0.605 nan 8.360 nan 0.000 0.467 192 L N -0.075 121.247 121.223 0.165 0.000 2.529 192 L HA 0.200 4.540 4.340 0.000 0.000 0.223 192 L C 2.409 179.406 176.870 0.211 0.000 1.113 192 L CA 0.280 55.282 54.840 0.270 0.000 0.861 192 L CB -0.109 42.058 42.059 0.179 0.000 1.012 192 L HN 0.141 nan 8.230 nan 0.000 0.461 193 A N 1.602 124.476 122.820 0.089 0.000 1.903 193 A HA -0.184 4.136 4.320 0.000 0.000 0.219 193 A C 0.002 177.582 177.584 -0.006 0.000 1.191 193 A CA 1.941 53.993 52.037 0.025 0.000 0.638 193 A CB -1.811 17.176 19.000 -0.022 0.000 0.823 193 A HN 0.275 nan 8.150 nan 0.000 0.451 194 P HA -0.162 nan 4.420 nan 0.000 0.217 194 P C 0.498 177.627 177.300 -0.286 0.000 1.148 194 P CA 1.168 64.131 63.100 -0.229 0.000 0.828 194 P CB -0.213 31.253 31.700 -0.391 0.000 0.783 195 Y N -1.882 118.426 120.300 0.013 0.000 2.490 195 Y HA 0.293 4.843 4.550 -0.000 0.000 0.281 195 Y C 1.867 177.782 175.900 0.025 0.000 1.174 195 Y CA 0.400 58.510 58.100 0.018 0.000 1.295 195 Y CB -0.713 37.761 38.460 0.023 0.000 1.062 195 Y HN -0.032 nan 8.280 nan 0.000 0.522 196 G N 1.104 109.974 108.800 0.118 0.000 2.168 196 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 196 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 196 G C 0.025 174.993 174.900 0.115 0.000 0.997 196 G CA 0.120 45.273 45.100 0.087 0.000 0.708 196 G HN 0.390 nan 8.290 nan 0.000 0.520 197 I N 0.929 121.595 120.570 0.159 0.000 2.312 197 I HA 0.344 4.514 4.170 0.000 0.000 0.291 197 I C 1.029 177.203 176.117 0.095 0.000 1.031 197 I CA -0.649 60.753 61.300 0.171 0.000 1.293 197 I CB 0.771 38.920 38.000 0.247 0.000 1.403 197 I HN 0.048 nan 8.210 nan 0.000 0.484 198 R N 4.867 125.398 120.500 0.052 0.000 2.500 198 R HA 0.692 5.032 4.340 0.000 0.000 0.277 198 R C -1.056 175.229 176.300 -0.025 0.000 1.026 198 R CA -0.706 55.393 56.100 -0.001 0.000 1.058 198 R CB 1.752 32.035 30.300 -0.027 0.000 1.078 198 R HN 0.338 nan 8.270 nan 0.000 0.509 199 V N 3.125 123.017 119.914 -0.037 0.000 2.488 199 V HA 0.338 4.458 4.120 0.000 0.000 0.293 199 V C -0.696 175.369 176.094 -0.049 0.000 1.027 199 V CA -0.875 61.393 62.300 -0.052 0.000 0.862 199 V CB 1.406 33.209 31.823 -0.035 0.000 1.008 199 V HN 0.801 nan 8.190 nan 0.000 0.428 200 N N 2.158 120.822 118.700 -0.059 0.000 2.629 200 N HA 0.778 5.518 4.740 0.000 0.000 0.279 200 N C -0.332 175.151 175.510 -0.045 0.000 1.344 200 N CA -0.409 52.615 53.050 -0.043 0.000 0.789 200 N CB 2.906 41.371 38.487 -0.037 0.000 1.508 200 N HN 0.773 nan 8.380 nan 0.000 0.516 201 G N -0.493 108.289 108.800 -0.031 0.000 2.563 201 G HA2 0.594 4.554 3.960 0.000 0.000 0.302 201 G HA3 0.594 4.554 3.960 0.000 0.000 0.302 201 G C -1.361 173.527 174.900 -0.021 0.000 1.301 201 G CA -0.315 44.764 45.100 -0.035 0.000 0.965 201 G HN 0.250 nan 8.290 nan 0.000 0.480 202 V N 0.412 120.310 119.914 -0.028 0.000 2.540 202 V HA 0.731 4.851 4.120 0.000 0.000 0.302 202 V C 0.089 176.160 176.094 -0.038 0.000 1.035 202 V CA -0.695 61.593 62.300 -0.021 0.000 0.873 202 V CB 1.653 33.467 31.823 -0.016 0.000 0.992 202 V HN 1.175 nan 8.190 nan 0.000 0.428 203 A N 7.047 129.843 122.820 -0.039 0.000 2.536 203 A HA 0.825 5.145 4.320 0.000 0.000 0.329 203 A C -2.800 174.750 177.584 -0.056 0.000 1.321 203 A CA -1.619 50.386 52.037 -0.053 0.000 0.804 203 A CB 0.671 19.638 19.000 -0.055 0.000 1.126 203 A HN 0.595 nan 8.150 nan 0.000 0.480 204 P HA 0.302 nan 4.420 nan 0.000 0.272 204 P C 0.961 178.202 177.300 -0.097 0.000 1.230 204 P CA 0.236 63.287 63.100 -0.081 0.000 0.788 204 P CB 1.261 32.901 31.700 -0.099 0.000 0.949 205 G N 0.560 109.303 108.800 -0.096 0.000 2.548 205 G HA2 0.277 4.237 3.960 0.000 0.000 0.221 205 G HA3 0.277 4.237 3.960 0.000 0.000 0.221 205 G C -0.295 174.489 174.900 -0.192 0.000 1.796 205 G CA 0.063 45.096 45.100 -0.111 0.000 0.889 205 G HN 0.534 nan 8.290 nan 0.000 0.599 206 V N -0.577 119.242 119.914 -0.160 0.000 2.347 206 V HA 0.726 4.846 4.120 0.000 0.000 0.280 206 V C 0.058 176.078 176.094 -0.123 0.000 1.021 206 V CA -0.091 62.089 62.300 -0.199 0.000 0.847 206 V CB 0.756 32.464 31.823 -0.192 0.000 0.990 206 V HN 0.487 nan 8.190 nan 0.000 0.444 207 S N 4.985 120.601 115.700 -0.140 0.000 3.617 207 S HA 0.602 5.072 4.470 0.000 0.000 0.220 207 S C 0.204 174.749 174.600 -0.091 0.000 1.040 207 S CA -0.872 57.272 58.200 -0.095 0.000 1.454 207 S CB 0.538 63.684 63.200 -0.090 0.000 1.045 207 S HN 0.818 nan 8.310 nan 0.000 0.658 208 L N 2.799 123.977 121.223 -0.076 0.000 2.660 208 L HA 0.125 4.465 4.340 0.000 0.000 0.272 208 L C -0.355 176.465 176.870 -0.083 0.000 1.194 208 L CA -0.073 54.731 54.840 -0.060 0.000 0.945 208 L CB -0.597 41.436 42.059 -0.044 0.000 1.212 208 L HN 0.462 nan 8.230 nan 0.000 0.490 209 L N 5.647 126.832 121.223 -0.063 0.000 2.452 209 L HA 0.241 4.581 4.340 0.000 0.000 0.267 209 L C -1.784 175.070 176.870 -0.028 0.000 1.188 209 L CA -1.788 53.011 54.840 -0.069 0.000 0.821 209 L CB -0.001 42.040 42.059 -0.030 0.000 1.102 209 L HN 0.397 nan 8.230 nan 0.000 0.470 210 P HA -0.033 nan 4.420 nan 0.000 0.268 210 P C 0.847 178.180 177.300 0.055 0.000 1.205 210 P CA -0.360 62.774 63.100 0.056 0.000 0.771 210 P CB 0.608 32.398 31.700 0.150 0.000 0.858 211 V N 1.225 121.169 119.914 0.051 0.000 2.332 211 V HA -0.286 3.834 4.120 0.000 0.000 0.248 211 V C 1.983 178.105 176.094 0.046 0.000 1.055 211 V CA 2.121 64.445 62.300 0.041 0.000 1.038 211 V CB -2.186 29.657 31.823 0.035 0.000 0.651 211 V HN 0.531 nan 8.190 nan 0.000 0.450 212 A N -0.107 122.748 122.820 0.058 0.000 2.067 212 A HA 0.084 4.404 4.320 0.000 0.000 0.219 212 A C 1.583 179.206 177.584 0.064 0.000 1.158 212 A CA 1.247 53.318 52.037 0.055 0.000 0.661 212 A CB -0.468 18.567 19.000 0.058 0.000 0.801 212 A HN 0.653 nan 8.150 nan 0.000 0.452 213 M N 1.059 120.706 119.600 0.079 0.000 2.252 213 M HA 0.284 4.764 4.480 0.000 0.000 0.348 213 M C 0.774 177.121 176.300 0.078 0.000 1.334 213 M CA 0.072 55.427 55.300 0.093 0.000 1.071 213 M CB 0.332 32.996 32.600 0.107 0.000 1.763 213 M HN 0.323 nan 8.290 nan 0.000 0.452 214 G N 2.866 111.714 108.800 0.080 0.000 2.554 214 G HA2 -0.015 3.945 3.960 0.000 0.000 0.238 214 G HA3 -0.015 3.945 3.960 0.000 0.000 0.238 214 G C 0.378 175.319 174.900 0.069 0.000 1.259 214 G CA -0.405 44.734 45.100 0.065 0.000 0.843 214 G HN 0.919 nan 8.290 nan 0.000 0.582 215 E N -0.211 120.021 120.200 0.052 0.000 2.072 215 E HA -0.142 4.208 4.350 0.000 0.000 0.191 215 E C 2.179 178.810 176.600 0.053 0.000 0.985 215 E CA 1.290 57.719 56.400 0.049 0.000 0.801 215 E CB -0.045 29.676 29.700 0.034 0.000 0.750 215 E HN 0.681 nan 8.360 nan 0.000 0.452 216 E N 0.282 120.509 120.200 0.046 0.000 2.152 216 E HA -0.175 4.175 4.350 0.000 0.000 0.192 216 E C 1.752 178.380 176.600 0.048 0.000 0.983 216 E CA 0.733 57.155 56.400 0.037 0.000 0.818 216 E CB 0.043 29.758 29.700 0.024 0.000 0.758 216 E HN 0.294 nan 8.360 nan 0.000 0.467 217 E N 0.683 120.929 120.200 0.076 0.000 2.107 217 E HA -0.123 4.227 4.350 0.000 0.000 0.191 217 E C 1.970 178.695 176.600 0.208 0.000 0.982 217 E CA 0.641 57.111 56.400 0.117 0.000 0.809 217 E CB 0.163 29.951 29.700 0.146 0.000 0.756 217 E HN 0.222 nan 8.360 nan 0.000 0.459 218 K N 0.590 121.097 120.400 0.180 0.000 2.026 218 K HA -0.150 4.170 4.320 0.000 0.000 0.208 218 K C 1.790 178.492 176.600 0.169 0.000 1.048 218 K CA 1.530 57.931 56.287 0.190 0.000 0.929 218 K CB -0.029 32.536 32.500 0.109 0.000 0.713 218 K HN 0.036 nan 8.250 nan 0.000 0.439 219 D N 0.763 121.222 120.400 0.099 0.000 2.178 219 D HA -0.126 4.514 4.640 0.000 0.000 0.201 219 D C 1.705 178.030 176.300 0.041 0.000 0.980 219 D CA 1.001 55.039 54.000 0.064 0.000 0.842 219 D CB 0.006 40.827 40.800 0.035 0.000 0.948 219 D HN 0.140 nan 8.370 nan 0.000 0.472 220 K N -0.323 120.083 120.400 0.010 0.000 2.032 220 K HA -0.174 4.146 4.320 0.000 0.000 0.209 220 K C 2.208 178.726 176.600 -0.137 0.000 1.048 220 K CA 1.151 57.378 56.287 -0.100 0.000 0.927 220 K CB -0.210 32.179 32.500 -0.186 0.000 0.712 220 K HN 0.250 nan 8.250 nan 0.000 0.441 221 W N 0.876 122.174 121.300 -0.004 0.000 2.379 221 W HA -0.099 4.561 4.660 -0.001 0.000 0.307 221 W C 2.432 178.941 176.519 -0.016 0.000 1.200 221 W CA 0.810 58.149 57.345 -0.011 0.000 1.297 221 W CB -0.138 29.316 29.460 -0.011 0.000 1.140 221 W HN 0.051 nan 8.180 nan 0.000 0.507 222 R N 0.115 120.748 120.500 0.221 0.000 2.091 222 R HA -0.149 4.191 4.340 0.000 0.000 0.238 222 R C 2.088 178.430 176.300 0.069 0.000 1.136 222 R CA 1.583 57.755 56.100 0.119 0.000 0.959 222 R CB -0.557 29.792 30.300 0.081 0.000 0.856 222 R HN 0.143 nan 8.270 nan 0.000 0.437 223 R N 0.687 121.210 120.500 0.038 0.000 2.241 223 R HA -0.091 4.249 4.340 0.000 0.000 0.224 223 R C 1.640 177.934 176.300 -0.010 0.000 1.101 223 R CA 1.089 57.191 56.100 0.003 0.000 0.995 223 R CB 0.046 30.334 30.300 -0.020 0.000 0.870 223 R HN 0.233 nan 8.270 nan 0.000 0.463 224 K N -0.041 120.360 120.400 0.002 0.000 2.365 224 K HA 0.066 4.386 4.320 0.000 0.000 0.197 224 K C 0.233 176.847 176.600 0.023 0.000 1.042 224 K CA 0.259 56.540 56.287 -0.009 0.000 0.987 224 K CB 0.543 33.033 32.500 -0.015 0.000 0.779 224 K HN -0.082 nan 8.250 nan 0.000 0.484 225 V N 3.538 123.481 119.914 0.048 0.000 2.439 225 V HA 0.027 4.147 4.120 0.000 0.000 0.271 225 V C -1.673 174.429 176.094 0.014 0.000 1.040 225 V CA -1.123 61.202 62.300 0.040 0.000 1.002 225 V CB 0.930 32.782 31.823 0.047 0.000 1.000 225 V HN 0.023 nan 8.190 nan 0.000 0.477 226 P HA -0.120 nan 4.420 nan 0.000 0.215 226 P C 0.606 177.904 177.300 -0.002 0.000 1.153 226 P CA 0.679 63.776 63.100 -0.005 0.000 0.853 226 P CB 0.174 31.870 31.700 -0.007 0.000 0.788 227 L N -0.212 121.012 121.223 0.000 0.000 2.404 227 L HA 0.411 4.751 4.340 0.000 0.000 0.277 227 L C 1.154 178.025 176.870 0.000 0.000 1.184 227 L CA 0.430 55.269 54.840 -0.002 0.000 1.013 227 L CB -1.271 40.786 42.059 -0.004 0.000 1.318 227 L HN 0.294 nan 8.230 nan 0.000 0.435 228 G N 2.886 111.686 108.800 0.000 0.000 2.176 228 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 228 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 228 G C 0.516 175.420 174.900 0.006 0.000 0.979 228 G CA -0.005 45.097 45.100 0.002 0.000 0.641 228 G HN 0.638 nan 8.290 nan 0.000 0.530 229 R N -1.271 119.234 120.500 0.009 0.000 3.322 229 R HA -0.231 4.109 4.340 0.000 0.000 0.253 229 R C 0.600 176.914 176.300 0.023 0.000 0.987 229 R CA 2.067 58.177 56.100 0.016 0.000 0.666 229 R CB -2.774 27.531 30.300 0.009 0.000 1.072 229 R HN 1.395 nan 8.270 nan 0.000 0.447 230 R N -0.931 119.583 120.500 0.024 0.000 2.764 230 R HA 0.473 4.813 4.340 0.000 0.000 0.270 230 R C -0.218 176.096 176.300 0.023 0.000 1.014 230 R CA -1.213 54.901 56.100 0.024 0.000 0.904 230 R CB 1.560 31.868 30.300 0.013 0.000 1.236 230 R HN 0.109 nan 8.270 nan 0.000 0.466 231 E N 1.561 121.771 120.200 0.018 0.000 2.345 231 E HA 0.377 4.727 4.350 0.000 0.000 0.259 231 E C -0.542 176.051 176.600 -0.011 0.000 1.117 231 E CA -0.578 55.822 56.400 0.001 0.000 0.913 231 E CB 1.067 30.761 29.700 -0.011 0.000 1.057 231 E HN 0.653 nan 8.360 nan 0.000 0.432 232 A N 1.789 124.594 122.820 -0.024 0.000 2.440 232 A HA 0.255 4.575 4.320 0.000 0.000 0.251 232 A C 0.550 178.118 177.584 -0.025 0.000 1.089 232 A CA 0.038 52.060 52.037 -0.026 0.000 0.779 232 A CB -0.094 18.885 19.000 -0.035 0.000 1.022 232 A HN 0.716 nan 8.150 nan 0.000 0.492 233 S N 1.703 117.392 115.700 -0.019 0.000 2.584 233 S HA 0.374 4.844 4.470 0.000 0.000 0.270 233 S C 1.301 175.888 174.600 -0.021 0.000 1.346 233 S CA -0.114 58.076 58.200 -0.017 0.000 1.018 233 S CB 0.959 64.152 63.200 -0.011 0.000 0.899 233 S HN 1.622 nan 8.310 nan 0.000 0.542 234 A N 1.105 123.913 122.820 -0.020 0.000 1.972 234 A HA -0.051 4.269 4.320 0.000 0.000 0.219 234 A C 1.988 179.563 177.584 -0.014 0.000 1.169 234 A CA 1.656 53.680 52.037 -0.021 0.000 0.635 234 A CB -1.024 17.966 19.000 -0.017 0.000 0.810 234 A HN 0.898 nan 8.150 nan 0.000 0.446 235 E N -0.019 120.175 120.200 -0.009 0.000 2.106 235 E HA -0.171 4.179 4.350 0.000 0.000 0.192 235 E C 2.174 178.771 176.600 -0.004 0.000 0.984 235 E CA 1.430 57.827 56.400 -0.004 0.000 0.806 235 E CB -0.261 29.439 29.700 -0.000 0.000 0.750 235 E HN 0.762 nan 8.360 nan 0.000 0.458 236 Q N -0.174 119.621 119.800 -0.010 0.000 2.119 236 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 236 Q C 1.888 177.880 176.000 -0.013 0.000 0.972 236 Q CA 0.830 56.626 55.803 -0.012 0.000 0.847 236 Q CB -0.020 28.708 28.738 -0.016 0.000 0.903 236 Q HN 0.274 nan 8.270 nan 0.000 0.433 237 I N 0.754 121.313 120.570 -0.018 0.000 2.179 237 I HA -0.221 3.949 4.170 0.000 0.000 0.242 237 I C 2.345 178.456 176.117 -0.010 0.000 1.088 237 I CA 1.394 62.682 61.300 -0.020 0.000 1.357 237 I CB -1.637 36.344 38.000 -0.031 0.000 1.051 237 I HN 0.119 nan 8.210 nan 0.000 0.409 238 A N 0.514 123.329 122.820 -0.008 0.000 1.933 238 A HA -0.215 4.105 4.320 0.000 0.000 0.218 238 A C 2.006 179.596 177.584 0.011 0.000 1.175 238 A CA 1.795 53.830 52.037 -0.004 0.000 0.628 238 A CB -0.627 18.371 19.000 -0.003 0.000 0.814 238 A HN 0.349 nan 8.150 nan 0.000 0.444 239 D N 0.162 120.572 120.400 0.017 0.000 2.133 239 D HA -0.132 4.508 4.640 0.000 0.000 0.195 239 D C 2.211 178.552 176.300 0.068 0.000 0.997 239 D CA 1.666 55.686 54.000 0.034 0.000 0.840 239 D CB -0.348 40.461 40.800 0.015 0.000 0.947 239 D HN 0.441 nan 8.370 nan 0.000 0.452 240 A N 0.366 123.218 122.820 0.053 0.000 1.930 240 A HA -0.096 4.224 4.320 0.000 0.000 0.217 240 A C 2.556 180.212 177.584 0.119 0.000 1.175 240 A CA 1.032 53.127 52.037 0.096 0.000 0.627 240 A CB -0.619 18.410 19.000 0.047 0.000 0.815 240 A HN 0.139 nan 8.150 nan 0.000 0.443 241 V N 0.766 120.709 119.914 0.048 0.000 2.255 241 V HA -0.275 3.845 4.120 0.000 0.000 0.247 241 V C 2.444 178.542 176.094 0.007 0.000 1.051 241 V CA 1.873 64.177 62.300 0.007 0.000 1.018 241 V CB -0.733 31.070 31.823 -0.033 0.000 0.641 241 V HN 0.509 nan 8.190 nan 0.000 0.445 242 I N -0.304 120.283 120.570 0.028 0.000 2.194 242 I HA -0.274 3.896 4.170 0.000 0.000 0.246 242 I C 2.364 178.531 176.117 0.083 0.000 1.093 242 I CA 1.947 63.272 61.300 0.041 0.000 1.355 242 I CB -1.299 36.739 38.000 0.063 0.000 1.046 242 I HN 0.393 nan 8.210 nan 0.000 0.413 243 F N 1.713 121.662 119.950 -0.001 0.000 2.069 243 F HA -0.213 4.313 4.527 -0.000 0.000 0.298 243 F C 2.414 178.219 175.800 0.009 0.000 1.113 243 F CA 1.654 59.658 58.000 0.007 0.000 1.214 243 F CB -0.642 38.360 39.000 0.003 0.000 0.978 243 F HN -0.072 nan 8.300 nan 0.000 0.474 244 L N 0.186 121.300 121.223 -0.181 0.000 2.127 244 L HA -0.179 4.161 4.340 0.000 0.000 0.211 244 L C 2.427 179.160 176.870 -0.228 0.000 1.089 244 L CA 1.387 56.063 54.840 -0.274 0.000 0.757 244 L CB -0.768 41.247 42.059 -0.072 0.000 0.899 244 L HN 0.318 nan 8.230 nan 0.000 0.434 245 V N -3.786 116.044 119.914 -0.139 0.000 3.306 245 V HA 0.052 4.172 4.120 0.000 0.000 0.264 245 V C 1.398 177.472 176.094 -0.033 0.000 1.149 245 V CA 0.350 62.604 62.300 -0.077 0.000 1.143 245 V CB -0.610 31.166 31.823 -0.079 0.000 0.767 245 V HN 0.401 nan 8.190 nan 0.000 0.476 246 S N 0.614 116.260 115.700 -0.091 0.000 2.655 246 S HA 0.551 5.021 4.470 0.000 0.000 0.265 246 S C 1.435 175.988 174.600 -0.079 0.000 1.240 246 S CA 0.164 58.339 58.200 -0.043 0.000 0.986 246 S CB 0.953 64.138 63.200 -0.024 0.000 0.985 246 S HN 0.594 nan 8.310 nan 0.000 0.562 247 G N 0.160 108.941 108.800 -0.031 0.000 2.509 247 G HA2 -0.048 3.912 3.960 0.000 0.000 0.218 247 G HA3 -0.048 3.912 3.960 0.000 0.000 0.218 247 G C 1.107 175.987 174.900 -0.033 0.000 1.124 247 G CA 0.442 45.528 45.100 -0.024 0.000 0.776 247 G HN 0.689 nan 8.290 nan 0.000 0.547 248 S N 0.127 115.797 115.700 -0.050 0.000 2.607 248 S HA 0.280 4.750 4.470 0.000 0.000 0.224 248 S C 1.774 176.289 174.600 -0.143 0.000 0.969 248 S CA 0.547 58.744 58.200 -0.004 0.000 0.927 248 S CB 0.235 63.533 63.200 0.164 0.000 0.772 248 S HN 0.526 nan 8.310 nan 0.000 0.533 249 A N 0.378 122.997 122.820 -0.335 0.000 2.606 249 A HA 0.320 4.640 4.320 0.000 0.000 0.290 249 A C 1.270 178.772 177.584 -0.136 0.000 1.174 249 A CA -0.384 51.417 52.037 -0.394 0.000 0.958 249 A CB 0.026 18.554 19.000 -0.786 0.000 1.194 249 A HN 0.316 nan 8.150 nan 0.000 0.526 250 Q N -1.503 118.272 119.800 -0.042 0.000 2.437 250 Q HA -0.129 4.211 4.340 0.000 0.000 0.210 250 Q C 0.852 176.912 176.000 0.099 0.000 0.972 250 Q CA 1.167 56.982 55.803 0.020 0.000 0.903 250 Q CB -0.103 28.657 28.738 0.036 0.000 0.967 250 Q HN 0.835 nan 8.270 nan 0.000 0.486 251 Y N -0.186 120.099 120.300 -0.026 0.000 2.458 251 Y HA 0.238 4.788 4.550 0.000 0.000 0.256 251 Y C 0.187 176.084 175.900 -0.005 0.000 1.159 251 Y CA -0.318 57.778 58.100 -0.007 0.000 1.261 251 Y CB 0.784 39.248 38.460 0.006 0.000 1.119 251 Y HN -0.119 nan 8.280 nan 0.000 0.524 252 I N 1.051 121.628 120.570 0.011 0.000 2.312 252 I HA 0.241 4.411 4.170 0.000 0.000 0.291 252 I C 0.094 176.169 176.117 -0.070 0.000 1.031 252 I CA 0.015 61.304 61.300 -0.019 0.000 1.293 252 I CB 1.086 39.091 38.000 0.009 0.000 1.403 252 I HN -0.069 nan 8.210 nan 0.000 0.484 253 T N 3.541 118.043 114.554 -0.086 0.000 2.932 253 T HA 0.536 4.886 4.350 0.000 0.000 0.318 253 T C 0.348 175.016 174.700 -0.053 0.000 1.265 253 T CA 0.284 62.342 62.100 -0.071 0.000 1.036 253 T CB 1.502 70.320 68.868 -0.084 0.000 1.209 253 T HN 0.937 nan 8.240 nan 0.000 0.484 254 G N 2.225 111.003 108.800 -0.036 0.000 2.143 254 G HA2 -0.194 3.766 3.960 0.000 0.000 0.248 254 G HA3 -0.194 3.766 3.960 0.000 0.000 0.248 254 G C 0.099 174.990 174.900 -0.015 0.000 0.991 254 G CA 0.436 45.522 45.100 -0.024 0.000 0.689 254 G HN 0.930 nan 8.290 nan 0.000 0.522 255 S N -0.504 115.191 115.700 -0.010 0.000 2.509 255 S HA 0.751 5.221 4.470 0.000 0.000 0.297 255 S C 0.128 174.730 174.600 0.004 0.000 1.118 255 S CA -0.465 57.739 58.200 0.007 0.000 1.074 255 S CB 1.506 64.724 63.200 0.030 0.000 1.038 255 S HN 0.371 nan 8.310 nan 0.000 0.498 256 I N 3.308 123.879 120.570 0.002 0.000 2.410 256 I HA 0.386 4.556 4.170 0.000 0.000 0.286 256 I C -0.776 175.344 176.117 0.004 0.000 1.009 256 I CA -0.345 60.951 61.300 -0.006 0.000 1.111 256 I CB 1.178 39.162 38.000 -0.026 0.000 1.262 256 I HN 0.462 nan 8.210 nan 0.000 0.443 257 I N 6.847 127.426 120.570 0.015 0.000 2.312 257 I HA 0.206 4.376 4.170 0.000 0.000 0.291 257 I C 0.362 176.477 176.117 -0.003 0.000 1.031 257 I CA -0.552 60.760 61.300 0.019 0.000 1.293 257 I CB 0.472 38.502 38.000 0.049 0.000 1.403 257 I HN 0.433 nan 8.210 nan 0.000 0.484 258 K N 5.230 125.623 120.400 -0.011 0.000 2.368 258 K HA 0.308 4.628 4.320 0.000 0.000 0.282 258 K C -0.639 175.948 176.600 -0.021 0.000 1.035 258 K CA -0.152 56.123 56.287 -0.020 0.000 0.973 258 K CB 1.212 33.701 32.500 -0.018 0.000 0.957 258 K HN 0.359 nan 8.250 nan 0.000 0.474 259 V N 4.376 124.274 119.914 -0.027 0.000 2.315 259 V HA 0.055 4.175 4.120 0.000 0.000 0.265 259 V C -0.276 175.798 176.094 -0.032 0.000 1.019 259 V CA -0.474 61.809 62.300 -0.029 0.000 0.824 259 V CB 0.558 32.364 31.823 -0.028 0.000 1.072 259 V HN 0.912 nan 8.190 nan 0.000 0.448 260 D N 1.542 121.927 120.400 -0.026 0.000 2.516 260 D HA 0.140 4.780 4.640 0.000 0.000 0.241 260 D C 1.332 177.626 176.300 -0.010 0.000 1.246 260 D CA 0.457 54.444 54.000 -0.023 0.000 0.808 260 D CB 0.662 41.449 40.800 -0.021 0.000 1.147 260 D HN 0.649 nan 8.370 nan 0.000 0.527 261 G N 0.667 109.460 108.800 -0.011 0.000 2.258 261 G HA2 -0.076 3.884 3.960 0.000 0.000 0.274 261 G HA3 -0.076 3.884 3.960 0.000 0.000 0.274 261 G C 1.273 176.173 174.900 0.000 0.000 1.021 261 G CA 0.880 45.977 45.100 -0.006 0.000 0.798 261 G HN 1.457 nan 8.290 nan 0.000 0.507 262 G N -1.836 106.965 108.800 0.000 0.000 2.176 262 G HA2 -0.155 3.805 3.960 0.000 0.000 0.253 262 G HA3 -0.155 3.805 3.960 0.000 0.000 0.253 262 G C 1.198 176.105 174.900 0.012 0.000 0.979 262 G CA 1.098 46.201 45.100 0.004 0.000 0.641 262 G HN 1.653 nan 8.290 nan 0.000 0.530 263 L N 2.268 123.504 121.223 0.022 0.000 2.012 263 L HA 0.009 4.350 4.340 0.000 0.000 0.210 263 L C 2.905 179.804 176.870 0.048 0.000 1.073 263 L CA 3.449 58.316 54.840 0.046 0.000 0.748 263 L CB -0.718 41.383 42.059 0.071 0.000 0.891 263 L HN 0.847 nan 8.230 nan 0.000 0.431 264 S N -1.212 114.510 115.700 0.036 0.000 2.469 264 S HA -0.139 4.331 4.470 0.000 0.000 0.238 264 S C 1.812 176.434 174.600 0.037 0.000 0.998 264 S CA 1.292 59.515 58.200 0.038 0.000 0.957 264 S CB -0.905 62.308 63.200 0.022 0.000 0.764 264 S HN 0.563 nan 8.310 nan 0.000 0.514 265 L N 1.182 122.422 121.223 0.028 0.000 2.558 265 L HA 0.248 4.588 4.340 0.000 0.000 0.225 265 L C 0.109 176.996 176.870 0.028 0.000 1.128 265 L CA -0.134 54.724 54.840 0.029 0.000 0.868 265 L CB -0.131 41.941 42.059 0.020 0.000 1.006 265 L HN 0.175 nan 8.230 nan 0.000 0.454 266 V N 0.882 120.801 119.914 0.007 0.000 2.408 266 V HA 0.038 4.158 4.120 0.000 0.000 0.267 266 V C 0.195 176.266 176.094 -0.039 0.000 1.047 266 V CA -0.746 61.520 62.300 -0.056 0.000 0.937 266 V CB 0.147 31.926 31.823 -0.072 0.000 0.999 266 V HN 0.377 nan 8.190 nan 0.000 0.472 267 H N 3.664 122.744 119.070 0.016 0.000 2.679 267 H HA 0.667 5.223 4.556 0.000 0.000 0.369 267 H C 0.526 175.859 175.328 0.007 0.000 1.178 267 H CA 0.042 56.099 56.048 0.014 0.000 1.419 267 H CB 0.376 30.144 29.762 0.011 0.000 1.458 267 H HN 0.768 nan 8.280 nan 0.000 0.605 268 A N 0.000 122.945 122.820 0.208 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.114 52.037 0.128 0.000 0.836 268 A CB 0.000 19.062 19.000 0.103 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486