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 3jqg_1_B 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 XNLSIVNLCD 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 0.000 176.539 176.600 -0.102 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 3 A N 1.730 124.474 122.820 -0.128 0.000 2.401 3 A HA 0.549 2.177 4.320 -4.488 0.000 0.259 3 A C -2.029 175.412 177.584 -0.238 0.000 1.103 3 A CA -0.964 50.949 52.037 -0.207 0.000 0.789 3 A CB -0.234 18.633 19.000 -0.222 0.000 1.035 3 A HN 0.482 nan 8.150 nan 0.000 0.491 4 P HA 0.441 nan 4.420 nan 0.000 0.274 4 P C -0.564 176.609 177.300 -0.210 0.000 1.256 4 P CA -0.097 62.829 63.100 -0.289 0.000 0.795 4 P CB 1.054 32.479 31.700 -0.459 0.000 1.038 5 A N -0.007 122.801 122.820 -0.021 0.000 2.414 5 A HA 0.726 2.353 4.320 -4.488 0.000 0.306 5 A C -1.006 176.679 177.584 0.169 0.000 1.054 5 A CA -0.659 51.382 52.037 0.008 0.000 0.724 5 A CB 1.473 20.424 19.000 -0.083 0.000 1.267 5 A HN 0.583 nan 8.150 nan 0.000 0.418 6 A N 1.250 124.147 122.820 0.130 0.000 2.355 6 A HA 0.699 2.326 4.320 -4.488 0.000 0.317 6 A C -0.841 176.790 177.584 0.077 0.000 1.094 6 A CA -0.481 51.586 52.037 0.050 0.000 0.764 6 A CB 1.274 20.185 19.000 -0.148 0.000 1.230 6 A HN 1.161 nan 8.150 nan 0.000 0.448 7 V N 2.756 122.713 119.914 0.072 0.000 2.407 7 V HA 0.429 1.856 4.120 -4.488 0.000 0.278 7 V C -0.378 175.732 176.094 0.027 0.000 1.037 7 V CA -0.250 62.099 62.300 0.081 0.000 0.900 7 V CB 1.337 33.218 31.823 0.098 0.000 0.983 7 V HN 0.629 nan 8.190 nan 0.000 0.459 8 V N 4.356 124.304 119.914 0.057 0.000 2.444 8 V HA 0.461 1.888 4.120 -4.488 0.000 0.294 8 V C 0.350 176.507 176.094 0.106 0.000 1.022 8 V CA -0.619 61.706 62.300 0.042 0.000 0.850 8 V CB 2.033 33.875 31.823 0.032 0.000 0.992 8 V HN 0.972 nan 8.190 nan 0.000 0.426 9 T N 0.658 115.255 114.554 0.071 0.000 2.913 9 T HA 0.542 2.199 4.350 -4.488 0.000 0.287 9 T C 1.024 175.875 174.700 0.252 0.000 1.008 9 T CA 0.293 62.476 62.100 0.139 0.000 1.067 9 T CB 1.364 70.157 68.868 -0.125 0.000 0.996 9 T HN 1.942 nan 8.240 nan 0.000 0.513 10 G N 1.049 110.142 108.800 0.489 0.000 2.395 10 G HA2 -0.046 1.222 3.960 -4.488 0.000 0.300 10 G HA3 -0.046 1.222 3.960 -4.488 0.000 0.300 10 G C 0.722 175.716 174.900 0.156 0.000 0.998 10 G CA 0.081 45.339 45.100 0.262 0.000 1.046 10 G HN 1.541 nan 8.290 nan 0.000 0.513 11 A N -0.886 122.027 122.820 0.155 0.000 2.275 11 A HA 0.679 2.307 4.320 -4.488 0.000 0.212 11 A C 2.351 179.972 177.584 0.061 0.000 1.201 11 A CA 1.308 53.403 52.037 0.097 0.000 0.843 11 A CB -0.058 19.004 19.000 0.104 0.000 0.873 11 A HN 1.678 nan 8.150 nan 0.000 0.492 12 A N -0.297 122.559 122.820 0.059 0.000 2.016 12 A HA 0.177 1.804 4.320 -4.488 0.000 0.217 12 A C 1.089 178.671 177.584 -0.004 0.000 1.162 12 A CA 0.861 52.902 52.037 0.007 0.000 0.662 12 A CB 0.111 19.100 19.000 -0.019 0.000 0.812 12 A HN 0.394 nan 8.150 nan 0.000 0.450 13 K N -2.096 118.312 120.400 0.013 0.000 2.480 13 K HA 0.564 2.191 4.320 -4.488 0.000 0.258 13 K C -0.050 176.552 176.600 0.004 0.000 0.990 13 K CA -0.974 55.314 56.287 0.003 0.000 0.857 13 K CB 2.156 34.660 32.500 0.006 0.000 1.384 13 K HN 0.255 nan 8.250 nan 0.000 0.446 14 R N -0.279 120.218 120.500 -0.006 0.000 3.869 14 R HA -0.331 1.316 4.340 -4.488 0.000 0.424 14 R C 1.644 177.936 176.300 -0.013 0.000 0.241 14 R CA 1.828 57.920 56.100 -0.013 0.000 1.351 14 R CB -1.546 28.743 30.300 -0.019 0.000 0.979 14 R HN 0.630 nan 8.270 nan 0.000 0.572 15 I N 0.231 120.790 120.570 -0.018 0.000 2.202 15 I HA -0.179 1.298 4.170 -4.488 0.000 0.242 15 I C 2.529 178.642 176.117 -0.007 0.000 1.091 15 I CA 1.864 63.153 61.300 -0.019 0.000 1.368 15 I CB -0.617 37.364 38.000 -0.030 0.000 1.058 15 I HN 0.752 nan 8.210 nan 0.000 0.410 16 G N 0.294 109.098 108.800 0.007 0.000 2.422 16 G HA2 -0.266 1.001 3.960 -4.488 0.000 0.218 16 G HA3 -0.266 1.001 3.960 -4.488 0.000 0.218 16 G C 1.802 176.712 174.900 0.018 0.000 1.146 16 G CA 0.477 45.589 45.100 0.020 0.000 0.769 16 G HN 0.261 nan 8.290 nan 0.000 0.547 17 R N 0.382 120.889 120.500 0.012 0.000 2.081 17 R HA 0.023 1.670 4.340 -4.488 0.000 0.235 17 R C 2.911 179.211 176.300 -0.000 0.000 1.131 17 R CA 1.294 57.397 56.100 0.005 0.000 0.960 17 R CB -0.319 29.979 30.300 -0.004 0.000 0.856 17 R HN 0.304 nan 8.270 nan 0.000 0.436 18 A N 1.064 123.882 122.820 -0.003 0.000 1.902 18 A HA -0.153 1.475 4.320 -4.488 0.000 0.217 18 A C 2.114 179.696 177.584 -0.002 0.000 1.181 18 A CA 1.351 53.386 52.037 -0.004 0.000 0.623 18 A CB -0.463 18.532 19.000 -0.008 0.000 0.818 18 A HN 0.321 nan 8.150 nan 0.000 0.443 19 I N -0.356 120.210 120.570 -0.007 0.000 2.142 19 I HA -0.269 1.208 4.170 -4.488 0.000 0.240 19 I C 3.032 179.138 176.117 -0.018 0.000 1.078 19 I CA 1.022 62.311 61.300 -0.019 0.000 1.343 19 I CB -0.521 37.463 38.000 -0.027 0.000 1.046 19 I HN 0.360 nan 8.210 nan 0.000 0.405 20 A N 0.714 123.533 122.820 -0.001 0.000 1.873 20 A HA -0.206 1.422 4.320 -4.488 0.000 0.218 20 A C 2.457 180.066 177.584 0.042 0.000 1.193 20 A CA 2.260 54.307 52.037 0.018 0.000 0.629 20 A CB -1.181 17.837 19.000 0.030 0.000 0.826 20 A HN 0.246 nan 8.150 nan 0.000 0.447 21 V N 0.176 120.106 119.914 0.026 0.000 2.287 21 V HA -0.287 1.140 4.120 -4.488 0.000 0.248 21 V C 2.522 178.661 176.094 0.075 0.000 1.053 21 V CA 2.410 64.733 62.300 0.038 0.000 1.027 21 V CB -0.645 31.182 31.823 0.006 0.000 0.646 21 V HN 0.532 nan 8.190 nan 0.000 0.447 22 K N -0.502 119.924 120.400 0.044 0.000 2.097 22 K HA -0.072 1.555 4.320 -4.488 0.000 0.205 22 K C 2.135 178.772 176.600 0.060 0.000 1.050 22 K CA 1.160 57.475 56.287 0.046 0.000 0.938 22 K CB -0.282 32.231 32.500 0.023 0.000 0.718 22 K HN 0.366 nan 8.250 nan 0.000 0.442 23 L N 0.316 121.554 121.223 0.025 0.000 2.046 23 L HA -0.227 1.420 4.340 -4.488 0.000 0.208 23 L C 2.762 179.736 176.870 0.172 0.000 1.077 23 L CA 1.261 56.100 54.840 -0.002 0.000 0.747 23 L CB -0.554 41.385 42.059 -0.199 0.000 0.896 23 L HN 0.365 nan 8.230 nan 0.000 0.432 24 H N 0.302 119.408 119.070 0.060 0.000 2.357 24 H HA -0.160 1.703 4.556 -4.489 0.000 0.301 24 H C 2.139 177.499 175.328 0.052 0.000 1.082 24 H CA 1.751 57.834 56.048 0.058 0.000 1.342 24 H CB 0.214 29.991 29.762 0.025 0.000 1.389 24 H HN 0.440 nan 8.280 nan 0.000 0.511 25 Q N -0.495 119.416 119.800 0.186 0.000 2.226 25 Q HA -0.083 1.564 4.340 -4.488 0.000 0.204 25 Q C 2.026 178.061 176.000 0.057 0.000 0.975 25 Q CA 1.738 57.609 55.803 0.114 0.000 0.866 25 Q CB 0.146 28.943 28.738 0.098 0.000 0.915 25 Q HN 0.394 nan 8.270 nan 0.000 0.440 26 T N -1.221 113.385 114.554 0.087 0.000 3.035 26 T HA 0.035 1.692 4.350 -4.488 0.000 0.268 26 T C 1.156 175.863 174.700 0.013 0.000 1.109 26 T CA 1.063 63.218 62.100 0.091 0.000 1.119 26 T CB 0.171 69.157 68.868 0.196 0.000 0.900 26 T HN 0.601 nan 8.240 nan 0.000 0.503 27 G N -0.172 108.600 108.800 -0.047 0.000 2.227 27 G HA2 -0.157 1.110 3.960 -4.488 0.000 0.168 27 G HA3 -0.157 1.110 3.960 -4.488 0.000 0.168 27 G C -0.156 174.569 174.900 -0.293 0.000 1.006 27 G CA -0.804 44.179 45.100 -0.195 0.000 0.684 27 G HN 0.457 nan 8.290 nan 0.000 0.489 28 Y N 1.534 121.703 120.300 -0.219 0.000 2.346 28 Y HA 0.559 2.414 4.550 -4.492 0.000 0.330 28 Y C 1.484 177.182 175.900 -0.336 0.000 1.178 28 Y CA -0.083 57.881 58.100 -0.227 0.000 1.331 28 Y CB 0.574 38.953 38.460 -0.135 0.000 1.253 28 Y HN 0.081 nan 8.280 nan 0.000 0.529 29 R N 1.728 122.049 120.500 -0.297 0.000 2.441 29 R HA 0.530 2.177 4.340 -4.488 0.000 0.284 29 R C -1.230 174.839 176.300 -0.384 0.000 1.070 29 R CA -0.621 55.138 56.100 -0.568 0.000 1.047 29 R CB 0.848 30.362 30.300 -1.310 0.000 1.016 29 R HN 0.355 nan 8.270 nan 0.000 0.477 30 V N 3.117 122.968 119.914 -0.105 0.000 2.604 30 V HA 0.265 1.693 4.120 -4.488 0.000 0.305 30 V C -0.217 176.070 176.094 0.321 0.000 1.043 30 V CA -0.947 61.425 62.300 0.121 0.000 0.888 30 V CB 2.107 34.016 31.823 0.142 0.000 0.995 30 V HN 0.445 nan 8.190 nan 0.000 0.429 31 V N 5.820 125.919 119.914 0.310 0.000 2.348 31 V HA 0.373 1.801 4.120 -4.488 0.000 0.270 31 V C 0.095 176.312 176.094 0.204 0.000 1.037 31 V CA -0.186 62.282 62.300 0.280 0.000 0.872 31 V CB 1.041 33.007 31.823 0.240 0.000 1.002 31 V HN 0.680 nan 8.190 nan 0.000 0.464 32 I N 6.075 126.762 120.570 0.195 0.000 2.278 32 I HA 0.191 1.669 4.170 -4.488 0.000 0.296 32 I C 0.721 176.979 176.117 0.235 0.000 1.121 32 I CA -0.004 61.402 61.300 0.176 0.000 1.267 32 I CB -0.090 37.987 38.000 0.129 0.000 1.447 32 I HN 0.656 nan 8.210 nan 0.000 0.509 33 H N 8.059 127.217 119.070 0.147 0.000 2.551 33 H HA 0.317 2.180 4.556 -4.488 0.000 0.358 33 H C -1.365 174.099 175.328 0.226 0.000 1.151 33 H CA -0.086 56.044 56.048 0.136 0.000 1.374 33 H CB 1.211 31.011 29.762 0.063 0.000 1.473 33 H HN 0.565 nan 8.280 nan 0.000 0.574 34 Y N 1.480 121.245 120.300 -0.892 0.000 2.670 34 Y HA 0.259 2.115 4.550 -4.489 0.000 0.334 34 Y C 0.103 175.694 175.900 -0.516 0.000 1.185 34 Y CA -0.900 56.864 58.100 -0.561 0.000 1.053 34 Y CB 1.095 39.434 38.460 -0.202 0.000 1.298 34 Y HN 0.710 nan 8.280 nan 0.000 0.459 35 H N 0.201 119.152 119.070 -0.198 0.000 2.398 35 H HA 0.252 2.115 4.556 -4.488 0.000 0.279 35 H C 0.123 175.489 175.328 0.064 0.000 1.114 35 H CA 0.462 56.437 56.048 -0.122 0.000 1.609 35 H CB 0.557 30.332 29.762 0.021 0.000 1.460 35 H HN 0.734 nan 8.280 nan 0.000 0.608 36 N N 0.548 119.173 118.700 -0.124 0.000 2.409 36 N HA 0.000 2.047 4.740 -4.488 0.000 0.174 36 N C 0.331 175.877 175.510 0.061 0.000 1.037 36 N CA 0.341 53.325 53.050 -0.111 0.000 0.898 36 N CB 0.433 38.795 38.487 -0.208 0.000 1.010 36 N HN 0.064 nan 8.380 nan 0.000 0.445 37 S N 1.304 117.068 115.700 0.107 0.000 3.697 37 S HA 0.325 2.102 4.470 -4.488 0.000 0.207 37 S C 1.375 175.801 174.600 -0.290 0.000 1.459 37 S CA -0.355 57.822 58.200 -0.038 0.000 1.122 37 S CB 0.217 63.406 63.200 -0.018 0.000 1.311 37 S HN 0.313 nan 8.310 nan 0.000 0.487 38 A N 1.760 124.363 122.820 -0.361 0.000 1.902 38 A HA -0.165 1.463 4.320 -4.488 0.000 0.217 38 A C 2.068 179.375 177.584 -0.461 0.000 1.181 38 A CA 1.450 53.031 52.037 -0.759 0.000 0.623 38 A CB -0.387 18.457 19.000 -0.261 0.000 0.818 38 A HN 0.623 nan 8.150 nan 0.000 0.443 39 E N -0.309 119.746 120.200 -0.241 0.000 2.077 39 E HA -0.137 1.520 4.350 -4.488 0.000 0.193 39 E C 2.156 178.658 176.600 -0.163 0.000 0.989 39 E CA 1.037 57.339 56.400 -0.164 0.000 0.800 39 E CB -0.234 29.405 29.700 -0.101 0.000 0.746 39 E HN 0.558 nan 8.360 nan 0.000 0.452 40 A N 1.135 123.857 122.820 -0.163 0.000 1.898 40 A HA -0.069 1.558 4.320 -4.488 0.000 0.216 40 A C 2.373 179.864 177.584 -0.155 0.000 1.181 40 A CA 1.667 53.627 52.037 -0.128 0.000 0.620 40 A CB -0.771 18.174 19.000 -0.091 0.000 0.819 40 A HN 0.403 nan 8.150 nan 0.000 0.442 41 A N -0.282 122.382 122.820 -0.260 0.000 1.851 41 A HA -0.094 1.533 4.320 -4.488 0.000 0.216 41 A C 2.226 179.704 177.584 -0.176 0.000 1.195 41 A CA 2.108 53.995 52.037 -0.249 0.000 0.622 41 A CB -1.276 17.416 19.000 -0.513 0.000 0.831 41 A HN 0.485 nan 8.150 nan 0.000 0.444 42 V N -0.083 119.698 119.914 -0.223 0.000 2.278 42 V HA -0.284 1.143 4.120 -4.488 0.000 0.251 42 V C 2.845 178.887 176.094 -0.086 0.000 1.062 42 V CA 2.551 64.775 62.300 -0.125 0.000 1.038 42 V CB -1.053 30.695 31.823 -0.126 0.000 0.646 42 V HN 0.711 nan 8.190 nan 0.000 0.447 43 S N -0.341 115.302 115.700 -0.095 0.000 2.370 43 S HA -0.220 1.557 4.470 -4.488 0.000 0.226 43 S C 1.937 176.501 174.600 -0.061 0.000 1.033 43 S CA 2.105 60.264 58.200 -0.069 0.000 1.011 43 S CB -0.384 62.776 63.200 -0.068 0.000 0.852 43 S HN 0.439 nan 8.310 nan 0.000 0.457 44 L N 1.871 123.054 121.223 -0.066 0.000 2.017 44 L HA 0.117 1.764 4.340 -4.488 0.000 0.208 44 L C 2.534 179.365 176.870 -0.064 0.000 1.073 44 L CA 2.213 57.016 54.840 -0.061 0.000 0.745 44 L CB -1.343 40.686 42.059 -0.050 0.000 0.894 44 L HN 0.325 nan 8.230 nan 0.000 0.432 45 A N -0.703 122.091 122.820 -0.043 0.000 1.908 45 A HA -0.235 1.392 4.320 -4.488 0.000 0.218 45 A C 1.975 179.544 177.584 -0.025 0.000 1.181 45 A CA 1.968 53.994 52.037 -0.019 0.000 0.627 45 A CB -0.913 18.096 19.000 0.015 0.000 0.818 45 A HN 0.554 nan 8.150 nan 0.000 0.445 46 D N -0.631 119.752 120.400 -0.029 0.000 2.084 46 D HA -0.164 1.783 4.640 -4.488 0.000 0.194 46 D C 1.894 178.172 176.300 -0.036 0.000 0.990 46 D CA 1.470 55.456 54.000 -0.023 0.000 0.826 46 D CB -0.498 40.287 40.800 -0.024 0.000 0.971 46 D HN 0.707 nan 8.370 nan 0.000 0.453 47 E N 0.368 120.536 120.200 -0.052 0.000 2.070 47 E HA -0.193 1.464 4.350 -4.488 0.000 0.197 47 E C 2.259 178.799 176.600 -0.100 0.000 1.004 47 E CA 0.886 57.248 56.400 -0.064 0.000 0.805 47 E CB -0.148 29.511 29.700 -0.067 0.000 0.744 47 E HN 0.233 nan 8.360 nan 0.000 0.451 48 L N 0.708 121.829 121.223 -0.170 0.000 2.056 48 L HA -0.160 1.487 4.340 -4.488 0.000 0.207 48 L C 2.321 179.101 176.870 -0.149 0.000 1.078 48 L CA 0.828 55.451 54.840 -0.361 0.000 0.749 48 L CB -0.499 41.212 42.059 -0.580 0.000 0.901 48 L HN 0.169 nan 8.230 nan 0.000 0.433 49 N N 0.309 118.990 118.700 -0.032 0.000 2.309 49 N HA -0.172 1.875 4.740 -4.488 0.000 0.182 49 N C 1.730 177.266 175.510 0.043 0.000 1.018 49 N CA 0.903 53.983 53.050 0.050 0.000 0.876 49 N CB -0.050 38.472 38.487 0.059 0.000 0.972 49 N HN 0.319 nan 8.380 nan 0.000 0.434 50 K N 1.199 121.607 120.400 0.013 0.000 2.057 50 K HA -0.167 1.460 4.320 -4.488 0.000 0.207 50 K C 1.784 178.402 176.600 0.030 0.000 1.049 50 K CA 1.268 57.565 56.287 0.015 0.000 0.931 50 K CB 0.077 32.576 32.500 -0.001 0.000 0.714 50 K HN -0.097 nan 8.250 nan 0.000 0.440 51 E N 0.402 120.624 120.200 0.037 0.000 2.031 51 E HA -0.050 1.607 4.350 -4.488 0.000 0.193 51 E C -0.143 176.523 176.600 0.109 0.000 0.994 51 E CA 1.332 57.778 56.400 0.077 0.000 0.800 51 E CB 0.303 30.067 29.700 0.106 0.000 0.752 51 E HN 0.131 nan 8.360 nan 0.000 0.447 52 R N -0.126 120.470 120.500 0.160 0.000 2.502 52 R HA 0.364 2.011 4.340 -4.488 0.000 0.298 52 R C -1.020 175.349 176.300 0.116 0.000 1.018 52 R CA -0.426 55.747 56.100 0.122 0.000 0.899 52 R CB 2.067 32.426 30.300 0.100 0.000 1.181 52 R HN -0.070 nan 8.270 nan 0.000 0.444 53 S N 3.197 118.943 115.700 0.077 0.000 2.544 53 S HA -0.022 1.755 4.470 -4.488 0.000 0.290 53 S C 0.398 175.057 174.600 0.098 0.000 1.276 53 S CA 0.200 58.445 58.200 0.075 0.000 1.075 53 S CB 0.003 63.234 63.200 0.053 0.000 0.849 53 S HN 0.680 nan 8.310 nan 0.000 0.494 54 N N 1.059 119.832 118.700 0.121 0.000 2.780 54 N HA -0.137 1.910 4.740 -4.488 0.000 0.247 54 N C 0.568 176.238 175.510 0.268 0.000 1.076 54 N CA 1.250 54.402 53.050 0.171 0.000 0.688 54 N CB -1.841 36.728 38.487 0.136 0.000 0.957 54 N HN 0.851 nan 8.380 nan 0.000 0.551 55 T N -4.633 110.074 114.554 0.256 0.000 3.043 55 T HA 0.596 2.253 4.350 -4.488 0.000 0.272 55 T C 0.396 175.263 174.700 0.280 0.000 0.990 55 T CA 0.452 62.671 62.100 0.199 0.000 0.897 55 T CB 0.833 69.778 68.868 0.129 0.000 1.111 55 T HN 0.498 nan 8.240 nan 0.000 0.529 56 A N 1.456 124.485 122.820 0.348 0.000 2.398 56 A HA 0.827 2.454 4.320 -4.488 0.000 0.301 56 A C -0.522 177.231 177.584 0.281 0.000 1.041 56 A CA -0.727 51.494 52.037 0.307 0.000 0.711 56 A CB 1.829 20.909 19.000 0.133 0.000 1.240 56 A HN 0.971 nan 8.150 nan 0.000 0.420 57 V N 0.354 120.435 119.914 0.279 0.000 3.040 57 V HA 0.947 2.374 4.120 -4.488 0.000 0.312 57 V C -0.078 176.105 176.094 0.149 0.000 1.115 57 V CA -0.459 61.928 62.300 0.146 0.000 0.998 57 V CB 1.147 32.984 31.823 0.024 0.000 1.042 57 V HN 1.751 nan 8.190 nan 0.000 0.433 58 V N -0.632 119.361 119.914 0.133 0.000 3.019 58 V HA 0.936 2.363 4.120 -4.488 0.000 0.317 58 V C -0.296 175.916 176.094 0.196 0.000 1.094 58 V CA -0.445 61.973 62.300 0.197 0.000 1.000 58 V CB 1.419 33.374 31.823 0.220 0.000 1.060 58 V HN 1.834 nan 8.190 nan 0.000 0.443 59 C N 3.440 122.866 119.300 0.210 0.000 2.833 59 C HA 0.459 2.227 4.460 -4.488 0.000 0.383 59 C C -0.816 174.087 174.990 -0.145 0.000 1.058 59 C CA -0.243 58.822 59.018 0.078 0.000 1.259 59 C CB 0.921 28.731 27.740 0.117 0.000 1.726 59 C HN 1.146 nan 8.230 nan 0.000 0.484 60 Q N 3.235 122.840 119.800 -0.324 0.000 2.243 60 Q HA 0.749 2.396 4.340 -4.488 0.000 0.252 60 Q C -0.572 175.303 176.000 -0.209 0.000 0.909 60 Q CA 0.203 55.604 55.803 -0.671 0.000 0.922 60 Q CB 1.859 30.170 28.738 -0.712 0.000 1.215 60 Q HN 1.149 nan 8.270 nan 0.000 0.427 61 A N 3.642 126.398 122.820 -0.106 0.000 2.547 61 A HA 0.248 1.875 4.320 -4.488 0.000 0.298 61 A C -1.478 176.192 177.584 0.143 0.000 1.062 61 A CA -0.788 51.303 52.037 0.090 0.000 0.748 61 A CB 1.162 20.246 19.000 0.140 0.000 1.288 61 A HN 0.673 nan 8.150 nan 0.000 0.396 62 D N 1.841 122.259 120.400 0.029 0.000 2.348 62 D HA 0.388 2.335 4.640 -4.488 0.000 0.253 62 D C 0.500 176.732 176.300 -0.114 0.000 1.161 62 D CA 0.053 53.931 54.000 -0.202 0.000 0.876 62 D CB 0.829 41.548 40.800 -0.136 0.000 1.160 62 D HN 0.413 nan 8.370 nan 0.000 0.459 63 L N 2.707 123.842 121.223 -0.147 0.000 2.667 63 L HA 0.123 1.771 4.340 -4.488 0.000 0.232 63 L C 0.681 177.516 176.870 -0.059 0.000 1.138 63 L CA -0.107 54.685 54.840 -0.079 0.000 0.921 63 L CB 0.116 42.134 42.059 -0.069 0.000 1.180 63 L HN 0.289 nan 8.230 nan 0.000 0.487 64 T N 0.916 115.424 114.554 -0.077 0.000 2.934 64 T HA -0.091 1.566 4.350 -4.488 0.000 0.306 64 T C 0.535 175.231 174.700 -0.008 0.000 1.042 64 T CA 0.064 62.148 62.100 -0.026 0.000 1.145 64 T CB 0.294 69.151 68.868 -0.018 0.000 0.982 64 T HN 0.263 nan 8.240 nan 0.000 0.544 65 N N 1.861 120.565 118.700 0.007 0.000 2.412 65 N HA 0.113 2.160 4.740 -4.488 0.000 0.254 65 N C -0.101 175.417 175.510 0.013 0.000 1.232 65 N CA 0.169 53.227 53.050 0.013 0.000 0.880 65 N CB 0.309 38.805 38.487 0.015 0.000 1.076 65 N HN 0.820 nan 8.380 nan 0.000 0.458 66 S N 1.763 117.471 115.700 0.014 0.000 2.669 66 S HA 0.084 1.861 4.470 -4.488 0.000 0.266 66 S C 0.587 175.196 174.600 0.016 0.000 1.149 66 S CA -0.839 57.370 58.200 0.014 0.000 0.842 66 S CB 0.371 63.579 63.200 0.012 0.000 1.160 66 S HN 0.720 nan 8.310 nan 0.000 0.487 67 N N 0.721 119.430 118.700 0.014 0.000 2.381 67 N HA -0.109 1.938 4.740 -4.488 0.000 0.182 67 N C 1.664 177.182 175.510 0.013 0.000 1.025 67 N CA 1.758 54.816 53.050 0.014 0.000 0.888 67 N CB -0.794 37.699 38.487 0.011 0.000 0.965 67 N HN 1.044 nan 8.380 nan 0.000 0.438 68 V N -2.701 117.220 119.914 0.011 0.000 3.590 68 V HA 0.156 1.583 4.120 -4.488 0.000 0.265 68 V C 2.286 178.384 176.094 0.007 0.000 1.239 68 V CA -0.052 62.253 62.300 0.009 0.000 1.117 68 V CB -0.771 31.057 31.823 0.008 0.000 0.818 68 V HN 0.045 nan 8.190 nan 0.000 0.451 69 L N 1.779 123.007 121.223 0.009 0.000 2.021 69 L HA -0.023 1.624 4.340 -4.488 0.000 0.215 69 L C 0.018 176.891 176.870 0.004 0.000 1.074 69 L CA 2.806 57.649 54.840 0.006 0.000 0.760 69 L CB -1.694 40.372 42.059 0.012 0.000 0.889 69 L HN 0.280 nan 8.230 nan 0.000 0.433 70 P HA -0.175 nan 4.420 nan 0.000 0.215 70 P C 1.577 178.871 177.300 -0.010 0.000 1.153 70 P CA 2.167 65.268 63.100 0.001 0.000 0.853 70 P CB -0.263 31.445 31.700 0.012 0.000 0.788 71 A N -0.628 122.189 122.820 -0.005 0.000 1.902 71 A HA -0.178 1.449 4.320 -4.488 0.000 0.217 71 A C 2.349 179.930 177.584 -0.005 0.000 1.181 71 A CA 2.203 54.236 52.037 -0.006 0.000 0.623 71 A CB -1.560 17.439 19.000 -0.002 0.000 0.818 71 A HN 0.142 nan 8.150 nan 0.000 0.443 72 S N -0.932 114.766 115.700 -0.004 0.000 2.382 72 S HA -0.187 1.591 4.470 -4.488 0.000 0.228 72 S C 1.900 176.495 174.600 -0.009 0.000 1.027 72 S CA 1.438 59.636 58.200 -0.003 0.000 0.991 72 S CB -0.640 62.558 63.200 -0.003 0.000 0.823 72 S HN 0.725 nan 8.310 nan 0.000 0.469 73 C N 1.239 120.526 119.300 -0.020 0.000 2.457 73 C HA 0.053 1.820 4.460 -4.488 0.000 0.278 73 C C 2.638 177.621 174.990 -0.011 0.000 1.309 73 C CA 0.212 59.212 59.018 -0.030 0.000 1.735 73 C CB -1.071 26.643 27.740 -0.044 0.000 1.992 73 C HN 0.658 nan 8.230 nan 0.000 0.493 74 E N 1.020 121.212 120.200 -0.013 0.000 2.160 74 E HA -0.267 1.390 4.350 -4.488 0.000 0.195 74 E C 1.981 178.589 176.600 0.012 0.000 0.991 74 E CA 1.430 57.825 56.400 -0.008 0.000 0.810 74 E CB -0.011 29.676 29.700 -0.022 0.000 0.742 74 E HN 0.654 nan 8.360 nan 0.000 0.466 75 E N 0.213 120.421 120.200 0.013 0.000 2.230 75 E HA -0.059 1.598 4.350 -4.488 0.000 0.192 75 E C 1.718 178.344 176.600 0.043 0.000 0.987 75 E CA 0.577 56.991 56.400 0.024 0.000 0.841 75 E CB -0.090 29.619 29.700 0.015 0.000 0.783 75 E HN 0.348 nan 8.360 nan 0.000 0.481 76 I N 0.342 120.938 120.570 0.043 0.000 2.252 76 I HA -0.203 1.275 4.170 -4.488 0.000 0.245 76 I C 1.651 177.825 176.117 0.096 0.000 1.102 76 I CA 0.443 61.780 61.300 0.061 0.000 1.385 76 I CB -0.173 37.840 38.000 0.021 0.000 1.064 76 I HN 0.199 nan 8.210 nan 0.000 0.414 77 I N 0.759 121.395 120.570 0.111 0.000 2.179 77 I HA -0.265 1.212 4.170 -4.488 0.000 0.242 77 I C 2.240 178.511 176.117 0.258 0.000 1.088 77 I CA 1.501 62.918 61.300 0.195 0.000 1.357 77 I CB -1.688 36.430 38.000 0.196 0.000 1.051 77 I HN 0.303 nan 8.210 nan 0.000 0.409 78 N N 0.935 119.734 118.700 0.165 0.000 2.149 78 N HA -0.130 1.917 4.740 -4.488 0.000 0.188 78 N C 1.978 177.578 175.510 0.149 0.000 1.019 78 N CA 1.466 54.607 53.050 0.152 0.000 0.857 78 N CB -0.174 38.344 38.487 0.052 0.000 0.997 78 N HN 0.279 nan 8.380 nan 0.000 0.426 79 S N 0.018 115.776 115.700 0.096 0.000 2.383 79 S HA -0.138 1.639 4.470 -4.488 0.000 0.229 79 S C 2.268 176.872 174.600 0.006 0.000 1.030 79 S CA 0.809 59.034 58.200 0.042 0.000 1.002 79 S CB -0.537 62.688 63.200 0.041 0.000 0.829 79 S HN 0.521 nan 8.310 nan 0.000 0.467 80 C N 0.950 120.289 119.300 0.065 0.000 2.446 80 C HA -0.002 1.766 4.460 -4.488 0.000 0.277 80 C C 2.248 177.213 174.990 -0.042 0.000 1.275 80 C CA 0.372 59.412 59.018 0.037 0.000 1.727 80 C CB -1.639 26.140 27.740 0.065 0.000 2.010 80 C HN 0.547 nan 8.230 nan 0.000 0.486 81 F N 1.289 121.257 119.950 0.030 0.000 2.102 81 F HA -0.082 1.752 4.527 -4.487 0.000 0.298 81 F C 2.715 178.496 175.800 -0.032 0.000 1.105 81 F CA 2.001 60.007 58.000 0.010 0.000 1.239 81 F CB -0.546 38.447 39.000 -0.012 0.000 0.991 81 F HN 0.162 nan 8.300 nan 0.000 0.474 82 R N 0.077 120.646 120.500 0.116 0.000 2.083 82 R HA -0.173 1.474 4.340 -4.488 0.000 0.237 82 R C 2.407 178.648 176.300 -0.097 0.000 1.137 82 R CA 1.383 57.491 56.100 0.013 0.000 0.951 82 R CB -0.944 29.352 30.300 -0.006 0.000 0.851 82 R HN 0.323 nan 8.270 nan 0.000 0.434 83 A N 0.258 122.919 122.820 -0.265 0.000 1.873 83 A HA -0.071 1.556 4.320 -4.488 0.000 0.215 83 A C 1.642 178.871 177.584 -0.591 0.000 1.186 83 A CA 1.147 52.823 52.037 -0.602 0.000 0.616 83 A CB -0.240 18.090 19.000 -1.116 0.000 0.823 83 A HN 0.319 nan 8.150 nan 0.000 0.442 84 F N -2.465 117.486 119.950 0.002 0.000 2.746 84 F HA 0.395 2.231 4.527 -4.485 0.000 0.313 84 F C 1.752 177.534 175.800 -0.030 0.000 1.095 84 F CA 0.386 58.372 58.000 -0.023 0.000 1.224 84 F CB 0.752 39.724 39.000 -0.047 0.000 1.060 84 F HN 0.385 nan 8.300 nan 0.000 0.584 85 G N 1.922 110.795 108.800 0.121 0.000 2.176 85 G HA2 -0.271 0.996 3.960 -4.488 0.000 0.253 85 G HA3 -0.271 0.996 3.960 -4.488 0.000 0.253 85 G C 0.163 175.135 174.900 0.120 0.000 0.979 85 G CA 0.212 45.396 45.100 0.139 0.000 0.641 85 G HN 0.517 nan 8.290 nan 0.000 0.530 86 R N -2.231 118.183 120.500 -0.143 0.000 2.712 86 R HA 0.660 2.307 4.340 -4.488 0.000 0.272 86 R C -1.516 174.311 176.300 -0.789 0.000 1.032 86 R CA -0.436 55.419 56.100 -0.408 0.000 0.874 86 R CB 0.926 31.157 30.300 -0.116 0.000 1.256 86 R HN 0.684 nan 8.270 nan 0.000 0.468 87 C N 2.129 120.916 119.300 -0.855 0.000 2.660 87 C HA 0.381 2.148 4.460 -4.488 0.000 0.336 87 C C 0.145 175.081 174.990 -0.091 0.000 1.058 87 C CA -0.419 58.332 59.018 -0.444 0.000 1.368 87 C CB 0.453 27.878 27.740 -0.526 0.000 1.884 87 C HN 0.950 nan 8.230 nan 0.000 0.454 88 D N 1.994 122.452 120.400 0.097 0.000 2.216 88 D HA 0.089 2.036 4.640 -4.488 0.000 0.208 88 D C 0.396 176.933 176.300 0.394 0.000 0.960 88 D CA 1.115 55.248 54.000 0.222 0.000 0.861 88 D CB 0.757 41.662 40.800 0.176 0.000 0.985 88 D HN 0.391 nan 8.370 nan 0.000 0.493 89 V N 1.436 121.528 119.914 0.297 0.000 2.789 89 V HA 0.359 1.786 4.120 -4.488 0.000 0.311 89 V C -0.996 175.076 176.094 -0.036 0.000 1.073 89 V CA -0.916 61.423 62.300 0.065 0.000 0.921 89 V CB 2.886 34.646 31.823 -0.105 0.000 1.009 89 V HN -0.032 nan 8.190 nan 0.000 0.426 90 L N 5.545 126.573 121.223 -0.325 0.000 2.376 90 L HA 0.770 2.418 4.340 -4.488 0.000 0.275 90 L C -0.965 175.756 176.870 -0.248 0.000 0.987 90 L CA -0.111 54.541 54.840 -0.314 0.000 0.828 90 L CB 1.898 43.605 42.059 -0.587 0.000 1.249 90 L HN 0.416 nan 8.230 nan 0.000 0.409 91 V N 4.886 124.710 119.914 -0.150 0.000 2.384 91 V HA 0.487 1.914 4.120 -4.488 0.000 0.287 91 V C -0.239 175.803 176.094 -0.087 0.000 1.020 91 V CA -0.691 61.538 62.300 -0.118 0.000 0.850 91 V CB 1.371 33.139 31.823 -0.092 0.000 0.987 91 V HN 0.726 nan 8.190 nan 0.000 0.436 92 N N 4.000 122.649 118.700 -0.085 0.000 2.602 92 N HA 0.160 2.208 4.740 -4.488 0.000 0.238 92 N C 0.582 176.073 175.510 -0.032 0.000 1.084 92 N CA 0.048 53.061 53.050 -0.062 0.000 0.952 92 N CB 1.080 39.529 38.487 -0.064 0.000 1.244 92 N HN 0.798 nan 8.380 nan 0.000 0.512 93 N N 1.274 119.967 118.700 -0.011 0.000 2.460 93 N HA 0.074 2.122 4.740 -4.488 0.000 0.193 93 N C 0.160 175.695 175.510 0.042 0.000 1.080 93 N CA -0.174 52.884 53.050 0.012 0.000 0.869 93 N CB 0.321 38.818 38.487 0.017 0.000 1.201 93 N HN 0.391 nan 8.380 nan 0.000 0.457 94 A N 0.361 123.217 122.820 0.061 0.000 2.567 94 A HA 0.368 1.995 4.320 -4.488 0.000 0.240 94 A C -0.029 177.609 177.584 0.089 0.000 1.053 94 A CA 0.447 52.544 52.037 0.101 0.000 0.755 94 A CB -0.140 18.937 19.000 0.128 0.000 0.978 94 A HN 0.259 nan 8.150 nan 0.000 0.507 95 S N 1.282 117.053 115.700 0.119 0.000 2.649 95 S HA 0.593 2.371 4.470 -4.488 0.000 0.274 95 S C -0.365 174.347 174.600 0.188 0.000 1.176 95 S CA 0.064 58.354 58.200 0.150 0.000 0.988 95 S CB 0.860 64.159 63.200 0.165 0.000 1.071 95 S HN 1.841 nan 8.310 nan 0.000 0.478 96 A N 3.706 126.640 122.820 0.189 0.000 2.354 96 A HA 0.785 2.412 4.320 -4.488 0.000 0.269 96 A C -0.758 176.966 177.584 0.234 0.000 1.109 96 A CA -0.301 51.861 52.037 0.208 0.000 0.800 96 A CB 0.094 19.188 19.000 0.158 0.000 1.045 96 A HN 1.221 nan 8.150 nan 0.000 0.489 97 F N 3.500 123.462 119.950 0.020 0.000 2.787 97 F HA 0.593 2.429 4.527 -4.486 0.000 0.340 97 F C -1.476 174.375 175.800 0.085 0.000 1.232 97 F CA -0.563 57.379 58.000 -0.097 0.000 1.051 97 F CB 1.202 40.064 39.000 -0.229 0.000 1.330 97 F HN 0.776 nan 8.300 nan 0.000 0.522 98 Y N 3.795 123.829 120.300 -0.444 0.000 2.638 98 Y HA 0.666 2.524 4.550 -4.487 0.000 0.334 98 Y C -3.320 172.029 175.900 -0.918 0.000 1.182 98 Y CA -2.957 54.834 58.100 -0.514 0.000 1.102 98 Y CB 0.401 38.723 38.460 -0.230 0.000 1.343 98 Y HN 0.285 nan 8.280 nan 0.000 0.463 99 P HA 0.240 nan 4.420 nan 0.000 0.271 99 P C -0.313 176.736 177.300 -0.419 0.000 1.216 99 P CA -0.026 62.369 63.100 -1.176 0.000 0.776 99 P CB 1.048 32.281 31.700 -0.778 0.000 0.881 100 T N -0.555 113.789 114.554 -0.351 0.000 3.305 100 T HA 0.411 2.069 4.350 -4.488 0.000 0.348 100 T C -2.734 171.904 174.700 -0.104 0.000 1.394 100 T CA -2.267 59.753 62.100 -0.133 0.000 1.549 100 T CB -0.069 68.754 68.868 -0.074 0.000 0.962 100 T HN 0.094 nan 8.240 nan 0.000 0.609 101 P HA 0.242 nan 4.420 nan 0.000 0.269 101 P C 0.938 178.222 177.300 -0.027 0.000 1.209 101 P CA -0.551 62.518 63.100 -0.051 0.000 0.776 101 P CB 0.946 32.621 31.700 -0.042 0.000 0.876 102 L N 1.364 122.580 121.223 -0.012 0.000 2.179 102 L HA -0.005 1.642 4.340 -4.488 0.000 0.208 102 L C 1.263 178.130 176.870 -0.005 0.000 1.096 102 L CA 0.844 55.680 54.840 -0.006 0.000 0.779 102 L CB -0.281 41.779 42.059 0.002 0.000 0.922 102 L HN 0.279 nan 8.230 nan 0.000 0.443 114 K N 1.188 121.540 120.400 -0.079 0.000 2.258 114 K HA 0.480 2.108 4.320 -4.488 0.000 0.264 114 K C 1.097 177.683 176.600 -0.022 0.000 1.007 114 K CA -0.098 56.158 56.287 -0.051 0.000 0.941 114 K CB 0.803 33.263 32.500 -0.066 0.000 0.966 114 K HN 0.355 nan 8.250 nan 0.000 0.480 115 T N -1.724 112.826 114.554 -0.006 0.000 2.898 115 T HA -0.006 1.651 4.350 -4.488 0.000 0.301 115 T C 1.226 175.936 174.700 0.017 0.000 1.049 115 T CA -0.844 61.258 62.100 0.003 0.000 1.095 115 T CB 1.228 70.099 68.868 0.006 0.000 0.976 115 T HN 0.328 nan 8.240 nan 0.000 0.539 116 V N 1.678 121.601 119.914 0.015 0.000 2.490 116 V HA -0.155 1.273 4.120 -4.488 0.000 0.250 116 V C 2.704 178.815 176.094 0.028 0.000 1.061 116 V CA 2.288 64.602 62.300 0.023 0.000 1.064 116 V CB -0.940 30.890 31.823 0.012 0.000 0.670 116 V HN 1.013 nan 8.190 nan 0.000 0.461 117 E N -1.084 119.129 120.200 0.021 0.000 2.204 117 E HA -0.179 1.478 4.350 -4.488 0.000 0.194 117 E C 1.938 178.558 176.600 0.033 0.000 0.989 117 E CA 1.720 58.132 56.400 0.021 0.000 0.824 117 E CB -0.791 28.918 29.700 0.014 0.000 0.756 117 E HN 0.586 nan 8.360 nan 0.000 0.477 118 T N 1.449 116.028 114.554 0.042 0.000 2.937 118 T HA -0.062 1.595 4.350 -4.488 0.000 0.260 118 T C 1.916 176.678 174.700 0.103 0.000 1.051 118 T CA 1.123 63.258 62.100 0.058 0.000 1.141 118 T CB -0.025 68.871 68.868 0.046 0.000 0.879 118 T HN 0.231 nan 8.240 nan 0.000 0.459 119 Q N 0.533 120.409 119.800 0.126 0.000 2.061 119 Q HA -0.092 1.555 4.340 -4.488 0.000 0.204 119 Q C 2.524 178.578 176.000 0.090 0.000 0.984 119 Q CA 1.281 57.206 55.803 0.204 0.000 0.846 119 Q CB -0.579 28.279 28.738 0.200 0.000 0.902 119 Q HN 0.305 nan 8.270 nan 0.000 0.421 120 V N 1.319 121.263 119.914 0.051 0.000 2.219 120 V HA -0.363 1.064 4.120 -4.488 0.000 0.248 120 V C 2.358 178.466 176.094 0.023 0.000 1.053 120 V CA 2.118 64.431 62.300 0.021 0.000 1.009 120 V CB -1.198 30.633 31.823 0.013 0.000 0.636 120 V HN 0.487 nan 8.190 nan 0.000 0.445 121 A N -0.789 122.051 122.820 0.034 0.000 1.917 121 A HA -0.300 1.328 4.320 -4.488 0.000 0.219 121 A C 2.163 179.770 177.584 0.039 0.000 1.182 121 A CA 2.324 54.379 52.037 0.031 0.000 0.633 121 A CB -0.534 18.486 19.000 0.032 0.000 0.819 121 A HN 0.697 nan 8.150 nan 0.000 0.448 122 E N -0.513 119.729 120.200 0.071 0.000 2.051 122 E HA -0.049 1.608 4.350 -4.488 0.000 0.189 122 E C 2.050 178.675 176.600 0.042 0.000 0.979 122 E CA 1.008 57.460 56.400 0.087 0.000 0.803 122 E CB -0.226 29.596 29.700 0.203 0.000 0.761 122 E HN 0.616 nan 8.360 nan 0.000 0.451 123 L N 0.841 122.055 121.223 -0.014 0.000 2.044 123 L HA -0.143 1.504 4.340 -4.488 0.000 0.205 123 L C 2.369 179.233 176.870 -0.010 0.000 1.075 123 L CA 0.575 55.383 54.840 -0.053 0.000 0.747 123 L CB -0.260 41.712 42.059 -0.144 0.000 0.903 123 L HN 0.192 nan 8.230 nan 0.000 0.435 124 I N -0.052 120.511 120.570 -0.012 0.000 2.353 124 I HA -0.095 1.383 4.170 -4.488 0.000 0.248 124 I C 2.650 178.767 176.117 -0.001 0.000 1.119 124 I CA 1.437 62.729 61.300 -0.013 0.000 1.417 124 I CB -1.884 36.105 38.000 -0.017 0.000 1.078 124 I HN 0.215 nan 8.210 nan 0.000 0.421 125 G N 1.481 110.286 108.800 0.008 0.000 2.433 125 G HA2 -0.287 0.980 3.960 -4.488 0.000 0.216 125 G HA3 -0.287 0.980 3.960 -4.488 0.000 0.216 125 G C 1.751 176.659 174.900 0.013 0.000 1.186 125 G CA 1.898 47.006 45.100 0.013 0.000 0.779 125 G HN 0.465 nan 8.290 nan 0.000 0.543 126 T N -0.965 113.600 114.554 0.019 0.000 2.777 126 T HA -0.074 1.583 4.350 -4.488 0.000 0.266 126 T C 2.087 176.803 174.700 0.026 0.000 1.040 126 T CA 1.393 63.508 62.100 0.025 0.000 1.141 126 T CB -0.255 68.646 68.868 0.055 0.000 0.868 126 T HN 0.191 nan 8.240 nan 0.000 0.444 127 N N 1.315 120.030 118.700 0.026 0.000 2.376 127 N HA 0.244 2.291 4.740 -4.488 0.000 0.177 127 N C 1.765 177.269 175.510 -0.010 0.000 1.024 127 N CA 1.219 54.273 53.050 0.008 0.000 0.893 127 N CB 0.095 38.571 38.487 -0.019 0.000 0.980 127 N HN 0.650 nan 8.380 nan 0.000 0.439 128 A N -0.034 122.785 122.820 -0.001 0.000 1.921 128 A HA 0.307 1.934 4.320 -4.488 0.000 0.202 128 A C 1.944 179.557 177.584 0.049 0.000 1.721 128 A CA -0.185 51.856 52.037 0.006 0.000 1.025 128 A CB -0.124 18.865 19.000 -0.019 0.000 1.060 128 A HN 0.001 nan 8.150 nan 0.000 0.535 129 I N 0.642 121.240 120.570 0.047 0.000 2.233 129 I HA -0.134 1.343 4.170 -4.488 0.000 0.243 129 I C 2.908 179.110 176.117 0.141 0.000 1.093 129 I CA 1.142 62.502 61.300 0.100 0.000 1.380 129 I CB -0.287 37.749 38.000 0.059 0.000 1.067 129 I HN 0.328 nan 8.210 nan 0.000 0.413 130 A N 1.440 124.297 122.820 0.062 0.000 1.883 130 A HA -0.117 1.510 4.320 -4.488 0.000 0.217 130 A C 0.060 177.651 177.584 0.011 0.000 1.186 130 A CA 1.759 53.809 52.037 0.021 0.000 0.624 130 A CB -1.981 17.003 19.000 -0.028 0.000 0.822 130 A HN 0.251 nan 8.150 nan 0.000 0.444 131 P HA -0.192 nan 4.420 nan 0.000 0.216 131 P C 1.412 178.741 177.300 0.048 0.000 1.150 131 P CA 1.285 64.391 63.100 0.010 0.000 0.843 131 P CB -0.159 31.551 31.700 0.017 0.000 0.787 132 F N -0.310 119.621 119.950 -0.033 0.000 2.206 132 F HA -0.067 1.766 4.527 -4.489 0.000 0.298 132 F C 1.831 177.623 175.800 -0.012 0.000 1.090 132 F CA 1.264 59.252 58.000 -0.021 0.000 1.323 132 F CB -0.769 38.221 39.000 -0.017 0.000 1.028 132 F HN -0.245 nan 8.300 nan 0.000 0.492 133 L N -0.274 120.821 121.223 -0.213 0.000 2.068 133 L HA -0.145 1.502 4.340 -4.488 0.000 0.204 133 L C 2.473 179.226 176.870 -0.195 0.000 1.076 133 L CA 0.870 55.541 54.840 -0.281 0.000 0.753 133 L CB -0.799 41.221 42.059 -0.066 0.000 0.910 133 L HN 0.166 nan 8.230 nan 0.000 0.439 134 L N -0.498 120.659 121.223 -0.109 0.000 2.043 134 L HA -0.271 1.376 4.340 -4.488 0.000 0.212 134 L C 2.636 179.479 176.870 -0.046 0.000 1.075 134 L CA 1.733 56.535 54.840 -0.063 0.000 0.752 134 L CB -0.995 41.025 42.059 -0.066 0.000 0.891 134 L HN 0.299 nan 8.230 nan 0.000 0.432 135 T N -0.597 113.892 114.554 -0.107 0.000 2.708 135 T HA -0.219 1.438 4.350 -4.488 0.000 0.266 135 T C 1.938 176.589 174.700 -0.082 0.000 1.037 135 T CA 1.476 63.526 62.100 -0.083 0.000 1.146 135 T CB -0.193 68.619 68.868 -0.094 0.000 0.865 135 T HN 0.223 nan 8.240 nan 0.000 0.435 136 M N 0.983 120.424 119.600 -0.266 0.000 2.082 136 M HA -0.133 1.654 4.480 -4.488 0.000 0.258 136 M C 2.664 178.884 176.300 -0.134 0.000 1.069 136 M CA 1.485 56.627 55.300 -0.263 0.000 1.102 136 M CB -0.455 31.890 32.600 -0.426 0.000 1.336 136 M HN 0.179 nan 8.290 nan 0.000 0.404 137 S N 0.046 115.690 115.700 -0.093 0.000 2.371 137 S HA -0.107 1.670 4.470 -4.488 0.000 0.224 137 S C 1.565 176.185 174.600 0.034 0.000 1.029 137 S CA 0.963 59.139 58.200 -0.039 0.000 0.978 137 S CB -0.434 62.754 63.200 -0.021 0.000 0.833 137 S HN 0.414 nan 8.310 nan 0.000 0.466 138 F N 2.653 122.576 119.950 -0.045 0.000 2.065 138 F HA -0.229 1.607 4.527 -4.486 0.000 0.298 138 F C 2.312 178.105 175.800 -0.011 0.000 1.112 138 F CA 1.431 59.441 58.000 0.016 0.000 1.212 138 F CB -0.663 38.333 39.000 -0.006 0.000 0.975 138 F HN 0.186 nan 8.300 nan 0.000 0.476 139 A N -0.430 122.437 122.820 0.079 0.000 1.873 139 A HA -0.212 1.415 4.320 -4.488 0.000 0.215 139 A C 2.060 179.501 177.584 -0.239 0.000 1.186 139 A CA 1.516 53.492 52.037 -0.101 0.000 0.616 139 A CB -1.108 17.832 19.000 -0.100 0.000 0.823 139 A HN 0.504 nan 8.150 nan 0.000 0.442 140 Q N -0.285 119.398 119.800 -0.195 0.000 2.133 140 Q HA -0.193 1.454 4.340 -4.488 0.000 0.208 140 Q C 1.990 177.859 176.000 -0.218 0.000 0.991 140 Q CA 1.784 57.468 55.803 -0.198 0.000 0.867 140 Q CB -0.229 28.418 28.738 -0.151 0.000 0.911 140 Q HN 0.436 nan 8.270 nan 0.000 0.417 141 R N 0.121 120.477 120.500 -0.239 0.000 2.280 141 R HA 0.028 1.675 4.340 -4.488 0.000 0.207 141 R C 0.361 176.481 176.300 -0.300 0.000 1.043 141 R CA 0.361 56.248 56.100 -0.355 0.000 1.006 141 R CB -0.079 29.953 30.300 -0.447 0.000 0.885 141 R HN 0.412 nan 8.270 nan 0.000 0.467 154 L N 1.355 122.650 121.223 0.121 0.000 2.265 154 L HA 0.673 2.321 4.340 -4.488 0.000 0.288 154 L C 0.440 177.414 176.870 0.173 0.000 1.058 154 L CA -0.400 54.563 54.840 0.206 0.000 0.809 154 L CB 1.321 43.525 42.059 0.241 0.000 1.179 154 L HN 0.484 nan 8.230 nan 0.000 0.429 155 S N 3.462 119.239 115.700 0.128 0.000 2.556 155 S HA 0.765 2.542 4.470 -4.488 0.000 0.271 155 S C -0.901 173.577 174.600 -0.204 0.000 1.135 155 S CA -0.872 57.317 58.200 -0.018 0.000 0.858 155 S CB 1.745 64.922 63.200 -0.038 0.000 1.114 155 S HN 0.403 nan 8.310 nan 0.000 0.468 156 I N 1.715 122.142 120.570 -0.238 0.000 2.493 156 I HA 0.604 2.081 4.170 -4.488 0.000 0.298 156 I C -1.053 174.955 176.117 -0.180 0.000 0.998 156 I CA -1.180 59.934 61.300 -0.309 0.000 1.137 156 I CB 2.130 39.930 38.000 -0.335 0.000 1.310 156 I HN 0.479 nan 8.210 nan 0.000 0.445 157 V N 5.088 124.902 119.914 -0.166 0.000 2.483 157 V HA 0.386 1.813 4.120 -4.488 0.000 0.297 157 V C -0.525 175.512 176.094 -0.094 0.000 1.027 157 V CA -0.825 61.409 62.300 -0.110 0.000 0.855 157 V CB 1.691 33.457 31.823 -0.096 0.000 0.995 157 V HN 0.634 nan 8.190 nan 0.000 0.424 158 N N 4.415 123.073 118.700 -0.070 0.000 2.421 158 N HA 0.428 2.476 4.740 -4.488 0.000 0.285 158 N C -0.830 174.654 175.510 -0.043 0.000 1.027 158 N CA -0.604 52.412 53.050 -0.056 0.000 0.918 158 N CB 2.235 40.692 38.487 -0.049 0.000 1.152 158 N HN 0.414 nan 8.380 nan 0.000 0.485 159 L N 2.494 123.696 121.223 -0.036 0.000 2.342 159 L HA 0.215 1.862 4.340 -4.488 0.000 0.285 159 L C 0.693 177.548 176.870 -0.026 0.000 1.095 159 L CA 0.009 54.833 54.840 -0.027 0.000 0.843 159 L CB -0.441 41.606 42.059 -0.018 0.000 1.201 159 L HN 0.566 nan 8.230 nan 0.000 0.445 160 C N 2.498 121.777 119.300 -0.034 0.000 2.123 160 C HA 0.549 2.317 4.460 -4.488 0.000 0.304 160 C C 0.402 175.369 174.990 -0.038 0.000 2.981 160 C CA -0.470 58.517 59.018 -0.050 0.000 1.895 160 C CB 1.620 29.323 27.740 -0.063 0.000 2.561 160 C HN 0.768 nan 8.230 nan 0.000 0.336 161 D N -1.323 119.046 120.400 -0.051 0.000 2.738 161 D HA 0.390 2.337 4.640 -4.488 0.000 0.218 161 D C 0.160 176.438 176.300 -0.037 0.000 1.345 161 D CA -0.096 53.890 54.000 -0.024 0.000 0.943 161 D CB 1.598 42.412 40.800 0.023 0.000 1.514 161 D HN 0.526 nan 8.370 nan 0.000 0.585 162 A N 3.868 126.674 122.820 -0.024 0.000 2.070 162 A HA -0.101 1.526 4.320 -4.488 0.000 0.220 162 A C 1.568 179.150 177.584 -0.002 0.000 1.159 162 A CA 0.979 53.006 52.037 -0.017 0.000 0.656 162 A CB -0.187 18.808 19.000 -0.008 0.000 0.800 162 A HN 0.572 nan 8.150 nan 0.000 0.453 163 M N -0.395 119.214 119.600 0.015 0.000 2.530 163 M HA 0.129 1.916 4.480 -4.488 0.000 0.231 163 M C 1.607 177.942 176.300 0.059 0.000 1.180 163 M CA 0.077 55.407 55.300 0.049 0.000 0.985 163 M CB -0.599 32.043 32.600 0.070 0.000 1.623 163 M HN 0.243 nan 8.290 nan 0.000 0.475 164 V N 1.570 121.486 119.914 0.005 0.000 2.453 164 V HA -0.234 1.194 4.120 -4.488 0.000 0.252 164 V C 1.177 177.327 176.094 0.094 0.000 1.068 164 V CA 2.133 64.413 62.300 -0.034 0.000 1.070 164 V CB -0.072 31.582 31.823 -0.282 0.000 0.664 164 V HN 0.389 nan 8.190 nan 0.000 0.461 165 D N -0.808 119.639 120.400 0.078 0.000 2.363 165 D HA 0.152 2.099 4.640 -4.488 0.000 0.214 165 D C 0.568 176.934 176.300 0.110 0.000 1.093 165 D CA 0.235 54.313 54.000 0.130 0.000 0.837 165 D CB 0.459 41.314 40.800 0.092 0.000 0.948 165 D HN 0.549 nan 8.370 nan 0.000 0.507 166 Q N 0.954 120.818 119.800 0.106 0.000 3.394 166 Q HA 0.220 1.867 4.340 -4.488 0.000 0.285 166 Q C -2.568 173.508 176.000 0.127 0.000 0.866 166 Q CA -1.298 54.568 55.803 0.106 0.000 0.844 166 Q CB 2.311 31.106 28.738 0.095 0.000 1.472 166 Q HN 0.008 nan 8.270 nan 0.000 0.401 167 P HA 0.130 nan 4.420 nan 0.000 0.277 167 P C -0.171 177.226 177.300 0.162 0.000 1.240 167 P CA -0.452 62.746 63.100 0.163 0.000 0.798 167 P CB 0.838 32.650 31.700 0.186 0.000 0.979 168 C N 2.062 121.438 119.300 0.127 0.000 2.679 168 C HA 0.135 1.902 4.460 -4.488 0.000 0.417 168 C C 1.207 176.351 174.990 0.258 0.000 1.302 168 C CA -0.106 58.982 59.018 0.117 0.000 1.973 168 C CB -1.111 26.488 27.740 -0.236 0.000 2.715 168 C HN 0.575 nan 8.230 nan 0.000 0.628 169 M N 3.613 123.373 119.600 0.267 0.000 2.248 169 M HA 0.384 2.171 4.480 -4.488 0.000 0.345 169 M C 0.965 177.465 176.300 0.333 0.000 1.243 169 M CA 1.313 56.763 55.300 0.250 0.000 1.090 169 M CB -0.168 32.543 32.600 0.184 0.000 1.683 169 M HN 1.128 nan 8.290 nan 0.000 0.450 170 A N 3.790 126.729 122.820 0.199 0.000 2.899 170 A HA -0.217 1.410 4.320 -4.488 0.000 0.257 170 A C 0.222 177.786 177.584 -0.033 0.000 1.335 170 A CA 1.323 53.401 52.037 0.069 0.000 0.924 170 A CB -2.704 16.294 19.000 -0.004 0.000 1.105 170 A HN 0.764 nan 8.150 nan 0.000 0.765 171 F N 0.663 120.631 119.950 0.030 0.000 2.925 171 F HA 0.301 2.136 4.527 -4.486 0.000 0.302 171 F C 1.721 177.571 175.800 0.083 0.000 1.189 171 F CA 0.632 58.654 58.000 0.036 0.000 1.346 171 F CB 0.172 39.209 39.000 0.062 0.000 0.954 171 F HN 0.178 nan 8.300 nan 0.000 0.506 172 S N 0.229 116.008 115.700 0.132 0.000 2.353 172 S HA -0.184 1.593 4.470 -4.488 0.000 0.222 172 S C 2.257 176.896 174.600 0.064 0.000 1.035 172 S CA 1.308 59.561 58.200 0.089 0.000 1.025 172 S CB -0.259 62.963 63.200 0.037 0.000 0.902 172 S HN 0.451 nan 8.310 nan 0.000 0.440 173 L N -0.218 121.023 121.223 0.030 0.000 2.017 173 L HA -0.141 1.506 4.340 -4.488 0.000 0.208 173 L C 2.391 179.281 176.870 0.033 0.000 1.073 173 L CA 1.682 56.525 54.840 0.005 0.000 0.745 173 L CB -0.601 41.438 42.059 -0.033 0.000 0.894 173 L HN 0.353 nan 8.230 nan 0.000 0.432 174 Y N 1.002 121.286 120.300 -0.025 0.000 2.114 174 Y HA -0.357 1.500 4.550 -4.489 0.000 0.282 174 Y C 2.530 178.498 175.900 0.112 0.000 1.165 174 Y CA 2.197 60.331 58.100 0.056 0.000 1.148 174 Y CB -0.530 38.036 38.460 0.177 0.000 0.972 174 Y HN 0.228 nan 8.280 nan 0.000 0.504 175 N N -0.182 118.540 118.700 0.036 0.000 2.166 175 N HA -0.203 1.844 4.740 -4.488 0.000 0.186 175 N C 1.795 177.315 175.510 0.018 0.000 1.019 175 N CA 1.697 54.750 53.050 0.005 0.000 0.856 175 N CB -0.176 38.421 38.487 0.183 0.000 0.993 175 N HN 0.481 nan 8.380 nan 0.000 0.426 176 M N 0.070 119.669 119.600 -0.002 0.000 2.159 176 M HA -0.060 1.727 4.480 -4.488 0.000 0.263 176 M C 2.336 178.617 176.300 -0.031 0.000 1.063 176 M CA 1.531 56.821 55.300 -0.017 0.000 1.110 176 M CB -0.450 32.131 32.600 -0.031 0.000 1.374 176 M HN 0.181 nan 8.290 nan 0.000 0.411 177 G N 0.710 109.454 108.800 -0.093 0.000 2.421 177 G HA2 -0.187 1.080 3.960 -4.488 0.000 0.216 177 G HA3 -0.187 1.080 3.960 -4.488 0.000 0.216 177 G C 1.699 176.512 174.900 -0.145 0.000 1.171 177 G CA 0.724 45.754 45.100 -0.116 0.000 0.775 177 G HN 0.229 nan 8.290 nan 0.000 0.543 178 K N 0.186 120.427 120.400 -0.264 0.000 2.097 178 K HA -0.024 1.604 4.320 -4.488 0.000 0.205 178 K C 2.074 178.589 176.600 -0.141 0.000 1.050 178 K CA 0.715 56.856 56.287 -0.243 0.000 0.938 178 K CB -0.602 31.667 32.500 -0.384 0.000 0.718 178 K HN 0.434 nan 8.250 nan 0.000 0.442 179 H N 0.384 119.380 119.070 -0.122 0.000 2.353 179 H HA -0.025 1.840 4.556 -4.485 0.000 0.300 179 H C 1.908 177.199 175.328 -0.063 0.000 1.090 179 H CA 1.484 57.488 56.048 -0.073 0.000 1.327 179 H CB 0.185 29.912 29.762 -0.058 0.000 1.383 179 H HN 0.187 nan 8.280 nan 0.000 0.508 180 A N 0.975 123.828 122.820 0.055 0.000 1.940 180 A HA -0.155 1.472 4.320 -4.488 0.000 0.219 180 A C 2.478 180.055 177.584 -0.011 0.000 1.176 180 A CA 1.260 53.299 52.037 0.004 0.000 0.631 180 A CB -0.707 18.279 19.000 -0.023 0.000 0.814 180 A HN 0.292 nan 8.150 nan 0.000 0.446 181 L N -0.346 120.861 121.223 -0.027 0.000 2.093 181 L HA -0.078 1.569 4.340 -4.488 0.000 0.208 181 L C 2.405 179.256 176.870 -0.032 0.000 1.085 181 L CA 1.569 56.391 54.840 -0.031 0.000 0.755 181 L CB -0.390 41.639 42.059 -0.050 0.000 0.904 181 L HN 0.153 nan 8.230 nan 0.000 0.435 182 V N -0.138 119.746 119.914 -0.051 0.000 2.332 182 V HA -0.247 1.181 4.120 -4.488 0.000 0.248 182 V C 2.529 178.613 176.094 -0.017 0.000 1.055 182 V CA 1.896 64.167 62.300 -0.048 0.000 1.038 182 V CB -1.427 30.343 31.823 -0.087 0.000 0.651 182 V HN 0.635 nan 8.190 nan 0.000 0.450 183 G N -0.534 108.264 108.800 -0.003 0.000 2.408 183 G HA2 -0.212 1.055 3.960 -4.488 0.000 0.217 183 G HA3 -0.212 1.055 3.960 -4.488 0.000 0.217 183 G C 1.544 176.450 174.900 0.010 0.000 1.150 183 G CA 0.937 46.040 45.100 0.006 0.000 0.776 183 G HN 0.423 nan 8.290 nan 0.000 0.542 184 L N 1.369 122.601 121.223 0.014 0.000 1.989 184 L HA -0.079 1.568 4.340 -4.488 0.000 0.211 184 L C 2.907 179.797 176.870 0.034 0.000 1.071 184 L CA 2.770 57.636 54.840 0.044 0.000 0.749 184 L CB -1.224 40.873 42.059 0.063 0.000 0.890 184 L HN 0.216 nan 8.230 nan 0.000 0.431 185 T N -0.599 113.961 114.554 0.009 0.000 2.624 185 T HA -0.303 1.354 4.350 -4.488 0.000 0.268 185 T C 1.826 176.528 174.700 0.003 0.000 1.041 185 T CA 2.132 64.230 62.100 -0.004 0.000 1.159 185 T CB -0.324 68.533 68.868 -0.018 0.000 0.863 185 T HN 0.489 nan 8.240 nan 0.000 0.434 186 Q N 0.389 120.191 119.800 0.004 0.000 2.020 186 Q HA -0.061 1.586 4.340 -4.488 0.000 0.202 186 Q C 2.873 178.883 176.000 0.016 0.000 0.982 186 Q CA 1.540 57.347 55.803 0.006 0.000 0.838 186 Q CB -0.222 28.519 28.738 0.005 0.000 0.899 186 Q HN 0.386 nan 8.270 nan 0.000 0.423 187 S N 0.589 116.305 115.700 0.026 0.000 2.359 187 S HA -0.218 1.559 4.470 -4.488 0.000 0.224 187 S C 2.012 176.646 174.600 0.055 0.000 1.035 187 S CA 1.188 59.412 58.200 0.040 0.000 1.018 187 S CB -0.365 62.863 63.200 0.047 0.000 0.876 187 S HN 0.515 nan 8.310 nan 0.000 0.448 188 A N 1.409 124.265 122.820 0.059 0.000 1.930 188 A HA 0.160 1.787 4.320 -4.488 0.000 0.217 188 A C 2.350 179.963 177.584 0.048 0.000 1.175 188 A CA 1.652 53.727 52.037 0.062 0.000 0.627 188 A CB -1.090 17.941 19.000 0.051 0.000 0.815 188 A HN 0.510 nan 8.150 nan 0.000 0.443 189 A N -0.160 122.674 122.820 0.025 0.000 1.865 189 A HA -0.119 1.508 4.320 -4.488 0.000 0.217 189 A C 2.181 179.775 177.584 0.017 0.000 1.191 189 A CA 1.870 53.914 52.037 0.011 0.000 0.623 189 A CB -0.767 18.229 19.000 -0.008 0.000 0.826 189 A HN 0.789 nan 8.150 nan 0.000 0.444 190 L N -0.159 121.075 121.223 0.018 0.000 2.017 190 L HA -0.171 1.477 4.340 -4.488 0.000 0.208 190 L C 2.374 179.266 176.870 0.036 0.000 1.073 190 L CA 2.837 57.687 54.840 0.016 0.000 0.745 190 L CB -0.505 41.564 42.059 0.016 0.000 0.894 190 L HN 0.616 nan 8.230 nan 0.000 0.432 191 E N -0.779 119.460 120.200 0.065 0.000 2.152 191 E HA -0.150 1.507 4.350 -4.488 0.000 0.192 191 E C 1.984 178.689 176.600 0.174 0.000 0.983 191 E CA 1.012 57.474 56.400 0.103 0.000 0.818 191 E CB -0.093 29.674 29.700 0.111 0.000 0.758 191 E HN 0.623 nan 8.360 nan 0.000 0.467 192 L N 0.058 121.385 121.223 0.173 0.000 2.567 192 L HA 0.228 1.875 4.340 -4.488 0.000 0.225 192 L C 2.398 179.395 176.870 0.211 0.000 1.119 192 L CA 0.259 55.271 54.840 0.286 0.000 0.871 192 L CB -0.087 42.093 42.059 0.201 0.000 1.036 192 L HN 0.132 nan 8.230 nan 0.000 0.459 193 A N 1.573 124.446 122.820 0.088 0.000 1.927 193 A HA -0.152 1.475 4.320 -4.488 0.000 0.220 193 A C -0.004 177.570 177.584 -0.016 0.000 1.185 193 A CA 1.783 53.833 52.037 0.021 0.000 0.639 193 A CB -1.681 17.304 19.000 -0.025 0.000 0.820 193 A HN 0.302 nan 8.150 nan 0.000 0.451 194 P HA -0.104 nan 4.420 nan 0.000 0.222 194 P C 0.296 177.426 177.300 -0.284 0.000 1.147 194 P CA 0.906 63.867 63.100 -0.232 0.000 0.790 194 P CB -0.173 31.296 31.700 -0.386 0.000 0.780 195 Y N -1.590 118.720 120.300 0.016 0.000 2.461 195 Y HA 0.363 2.219 4.550 -4.490 0.000 0.277 195 Y C 1.824 177.741 175.900 0.028 0.000 1.182 195 Y CA 0.254 58.367 58.100 0.021 0.000 1.276 195 Y CB -0.623 37.853 38.460 0.026 0.000 1.087 195 Y HN -0.040 nan 8.280 nan 0.000 0.519 196 G N 1.111 109.982 108.800 0.118 0.000 2.153 196 G HA2 -0.316 0.951 3.960 -4.488 0.000 0.252 196 G HA3 -0.316 0.951 3.960 -4.488 0.000 0.252 196 G C -0.010 174.955 174.900 0.108 0.000 0.994 196 G CA 0.114 45.265 45.100 0.085 0.000 0.698 196 G HN 0.387 nan 8.290 nan 0.000 0.521 197 I N 0.832 121.492 120.570 0.149 0.000 2.315 197 I HA 0.377 1.855 4.170 -4.488 0.000 0.291 197 I C 0.921 177.090 176.117 0.086 0.000 1.006 197 I CA -0.703 60.691 61.300 0.156 0.000 1.265 197 I CB 0.906 39.047 38.000 0.236 0.000 1.387 197 I HN 0.028 nan 8.210 nan 0.000 0.475 198 R N 5.037 125.564 120.500 0.044 0.000 2.404 198 R HA 0.679 2.326 4.340 -4.488 0.000 0.291 198 R C -1.078 175.206 176.300 -0.026 0.000 1.025 198 R CA -0.735 55.362 56.100 -0.005 0.000 0.991 198 R CB 1.841 32.122 30.300 -0.030 0.000 1.053 198 R HN 0.340 nan 8.270 nan 0.000 0.479 199 V N 3.381 123.275 119.914 -0.033 0.000 2.483 199 V HA 0.399 1.827 4.120 -4.488 0.000 0.297 199 V C -0.479 175.589 176.094 -0.044 0.000 1.027 199 V CA -0.865 61.406 62.300 -0.049 0.000 0.855 199 V CB 1.533 33.337 31.823 -0.031 0.000 0.995 199 V HN 0.804 nan 8.190 nan 0.000 0.424 200 N N 2.118 120.786 118.700 -0.053 0.000 2.774 200 N HA 0.726 2.773 4.740 -4.488 0.000 0.264 200 N C -0.394 175.094 175.510 -0.037 0.000 1.415 200 N CA -0.413 52.616 53.050 -0.036 0.000 0.815 200 N CB 2.818 41.287 38.487 -0.031 0.000 1.514 200 N HN 0.798 nan 8.380 nan 0.000 0.523 201 G N -0.492 108.295 108.800 -0.021 0.000 2.519 201 G HA2 0.600 1.867 3.960 -4.488 0.000 0.307 201 G HA3 0.600 1.867 3.960 -4.488 0.000 0.307 201 G C -1.296 173.599 174.900 -0.008 0.000 1.266 201 G CA -0.336 44.750 45.100 -0.023 0.000 0.970 201 G HN 0.245 nan 8.290 nan 0.000 0.481 202 V N 0.614 120.520 119.914 -0.013 0.000 2.487 202 V HA 0.682 2.109 4.120 -4.488 0.000 0.298 202 V C 0.140 176.223 176.094 -0.018 0.000 1.028 202 V CA -0.712 61.585 62.300 -0.005 0.000 0.860 202 V CB 1.539 33.360 31.823 -0.003 0.000 0.991 202 V HN 1.114 nan 8.190 nan 0.000 0.427 203 A N 7.487 130.297 122.820 -0.018 0.000 2.394 203 A HA 0.807 2.434 4.320 -4.488 0.000 0.333 203 A C -2.716 174.853 177.584 -0.026 0.000 1.397 203 A CA -1.653 50.368 52.037 -0.026 0.000 0.884 203 A CB 0.472 19.454 19.000 -0.031 0.000 1.147 203 A HN 0.599 nan 8.150 nan 0.000 0.505 204 P HA 0.240 nan 4.420 nan 0.000 0.269 204 P C 0.965 178.238 177.300 -0.045 0.000 1.215 204 P CA 0.351 63.425 63.100 -0.043 0.000 0.780 204 P CB 1.262 32.924 31.700 -0.062 0.000 0.898 205 G N 0.694 109.470 108.800 -0.041 0.000 2.651 205 G HA2 0.178 1.445 3.960 -4.488 0.000 0.226 205 G HA3 0.178 1.445 3.960 -4.488 0.000 0.226 205 G C -0.522 174.333 174.900 -0.075 0.000 1.542 205 G CA 0.058 45.139 45.100 -0.032 0.000 0.868 205 G HN 0.428 nan 8.290 nan 0.000 0.588 206 V N 1.400 121.284 119.914 -0.050 0.000 2.357 206 V HA 0.588 2.015 4.120 -4.488 0.000 0.284 206 V C 0.219 176.264 176.094 -0.081 0.000 1.018 206 V CA -0.307 61.936 62.300 -0.094 0.000 0.841 206 V CB 0.852 32.665 31.823 -0.015 0.000 0.991 206 V HN 0.472 nan 8.190 nan 0.000 0.437 207 S N 4.449 120.076 115.700 -0.121 0.000 3.831 207 S HA 0.598 2.376 4.470 -4.488 0.000 0.222 207 S C 0.024 174.563 174.600 -0.103 0.000 1.036 207 S CA -0.690 57.455 58.200 -0.093 0.000 1.519 207 S CB 0.500 63.647 63.200 -0.087 0.000 1.039 207 S HN 0.543 nan 8.310 nan 0.000 0.690 208 L N 2.692 123.858 121.223 -0.094 0.000 2.628 208 L HA 0.111 1.758 4.340 -4.488 0.000 0.274 208 L C -0.470 176.327 176.870 -0.122 0.000 1.209 208 L CA 0.055 54.843 54.840 -0.086 0.000 0.930 208 L CB -0.467 41.551 42.059 -0.069 0.000 1.183 208 L HN 0.460 nan 8.230 nan 0.000 0.492 209 L N 5.610 126.773 121.223 -0.100 0.000 2.418 209 L HA 0.356 2.004 4.340 -4.488 0.000 0.265 209 L C -1.820 175.005 176.870 -0.074 0.000 1.143 209 L CA -1.917 52.856 54.840 -0.112 0.000 0.809 209 L CB 0.377 42.392 42.059 -0.075 0.000 1.124 209 L HN 0.405 nan 8.230 nan 0.000 0.456 210 P HA -0.047 nan 4.420 nan 0.000 0.268 210 P C 0.605 177.901 177.300 -0.006 0.000 1.205 210 P CA -0.117 62.969 63.100 -0.022 0.000 0.771 210 P CB 0.855 32.561 31.700 0.010 0.000 0.858 211 V N 2.888 122.801 119.914 -0.001 0.000 2.490 211 V HA -0.216 1.212 4.120 -4.488 0.000 0.250 211 V C 1.808 177.908 176.094 0.010 0.000 1.061 211 V CA 2.595 64.896 62.300 0.002 0.000 1.064 211 V CB -1.044 30.779 31.823 0.000 0.000 0.670 211 V HN 0.675 nan 8.190 nan 0.000 0.461 212 A N -0.722 122.108 122.820 0.016 0.000 2.218 212 A HA 0.263 1.891 4.320 -4.488 0.000 0.209 212 A C 1.358 178.959 177.584 0.030 0.000 1.168 212 A CA 0.248 52.298 52.037 0.022 0.000 0.804 212 A CB -0.401 18.612 19.000 0.023 0.000 0.834 212 A HN 0.610 nan 8.150 nan 0.000 0.482 213 M N 1.293 120.912 119.600 0.032 0.000 2.252 213 M HA 0.312 2.099 4.480 -4.488 0.000 0.348 213 M C 0.700 177.025 176.300 0.043 0.000 1.334 213 M CA 0.081 55.408 55.300 0.045 0.000 1.071 213 M CB 0.350 32.977 32.600 0.044 0.000 1.763 213 M HN 0.301 nan 8.290 nan 0.000 0.452 214 G N 3.720 112.549 108.800 0.049 0.000 2.414 214 G HA2 0.009 1.276 3.960 -4.488 0.000 0.236 214 G HA3 0.009 1.276 3.960 -4.488 0.000 0.236 214 G C 0.536 175.465 174.900 0.049 0.000 1.293 214 G CA -0.509 44.617 45.100 0.044 0.000 0.869 214 G HN 0.905 nan 8.290 nan 0.000 0.556 215 E N 0.990 121.213 120.200 0.038 0.000 2.160 215 E HA -0.165 1.492 4.350 -4.488 0.000 0.195 215 E C 2.489 179.117 176.600 0.046 0.000 0.991 215 E CA 1.301 57.724 56.400 0.038 0.000 0.810 215 E CB 0.041 29.757 29.700 0.027 0.000 0.742 215 E HN 0.869 nan 8.360 nan 0.000 0.466 216 E N 1.119 121.344 120.200 0.042 0.000 2.110 216 E HA -0.235 1.423 4.350 -4.488 0.000 0.193 216 E C 1.884 178.518 176.600 0.056 0.000 0.988 216 E CA 1.288 57.711 56.400 0.039 0.000 0.804 216 E CB -0.307 29.410 29.700 0.029 0.000 0.745 216 E HN 0.414 nan 8.360 nan 0.000 0.458 217 E N 1.192 121.441 120.200 0.082 0.000 2.072 217 E HA -0.122 1.535 4.350 -4.488 0.000 0.190 217 E C 2.093 178.821 176.600 0.212 0.000 0.982 217 E CA 0.676 57.157 56.400 0.135 0.000 0.803 217 E CB 0.105 29.897 29.700 0.153 0.000 0.755 217 E HN 0.186 nan 8.360 nan 0.000 0.453 218 K N 0.577 121.074 120.400 0.162 0.000 2.059 218 K HA -0.205 1.422 4.320 -4.488 0.000 0.212 218 K C 1.813 178.510 176.600 0.162 0.000 1.050 218 K CA 1.766 58.149 56.287 0.159 0.000 0.927 218 K CB -0.186 32.363 32.500 0.081 0.000 0.714 218 K HN 0.167 nan 8.250 nan 0.000 0.447 219 D N 0.582 121.041 120.400 0.099 0.000 2.218 219 D HA -0.110 1.838 4.640 -4.488 0.000 0.204 219 D C 1.635 177.958 176.300 0.039 0.000 0.976 219 D CA 1.126 55.162 54.000 0.061 0.000 0.853 219 D CB 0.025 40.845 40.800 0.033 0.000 0.939 219 D HN 0.205 nan 8.370 nan 0.000 0.481 220 K N -0.890 119.525 120.400 0.025 0.000 2.155 220 K HA -0.104 1.524 4.320 -4.488 0.000 0.203 220 K C 1.997 178.474 176.600 -0.205 0.000 1.052 220 K CA 0.719 56.940 56.287 -0.110 0.000 0.948 220 K CB -0.002 32.394 32.500 -0.173 0.000 0.728 220 K HN 0.224 nan 8.250 nan 0.000 0.448 221 W N 1.008 122.302 121.300 -0.011 0.000 2.441 221 W HA 0.030 1.997 4.660 -4.489 0.000 0.302 221 W C 2.268 178.773 176.519 -0.022 0.000 1.191 221 W CA 0.404 57.738 57.345 -0.018 0.000 1.327 221 W CB -0.151 29.295 29.460 -0.023 0.000 1.128 221 W HN -0.082 nan 8.180 nan 0.000 0.522 222 R N 0.411 121.029 120.500 0.197 0.000 2.112 222 R HA -0.208 1.439 4.340 -4.488 0.000 0.242 222 R C 2.098 178.428 176.300 0.049 0.000 1.137 222 R CA 1.955 58.115 56.100 0.099 0.000 0.944 222 R CB -0.647 29.694 30.300 0.068 0.000 0.857 222 R HN 0.139 nan 8.270 nan 0.000 0.435 223 R N 0.694 121.204 120.500 0.017 0.000 2.249 223 R HA -0.136 1.511 4.340 -4.488 0.000 0.230 223 R C 1.818 178.098 176.300 -0.034 0.000 1.121 223 R CA 1.223 57.313 56.100 -0.017 0.000 0.997 223 R CB -0.041 30.237 30.300 -0.037 0.000 0.867 223 R HN 0.280 nan 8.270 nan 0.000 0.465 224 K N 0.009 120.390 120.400 -0.033 0.000 2.365 224 K HA 0.047 1.674 4.320 -4.488 0.000 0.197 224 K C 0.282 176.875 176.600 -0.011 0.000 1.042 224 K CA 0.336 56.595 56.287 -0.046 0.000 0.987 224 K CB 0.465 32.926 32.500 -0.065 0.000 0.779 224 K HN -0.071 nan 8.250 nan 0.000 0.484 225 V N 3.442 123.365 119.914 0.016 0.000 2.405 225 V HA 0.034 1.461 4.120 -4.488 0.000 0.264 225 V C -1.693 174.400 176.094 -0.002 0.000 1.048 225 V CA -1.148 61.163 62.300 0.018 0.000 0.966 225 V CB 0.928 32.770 31.823 0.032 0.000 1.015 225 V HN 0.020 nan 8.190 nan 0.000 0.477 226 P HA -0.138 nan 4.420 nan 0.000 0.215 226 P C 0.734 178.028 177.300 -0.010 0.000 1.157 226 P CA 0.712 63.802 63.100 -0.016 0.000 0.874 226 P CB 0.152 31.841 31.700 -0.018 0.000 0.790 227 L N -0.282 120.937 121.223 -0.007 0.000 2.395 227 L HA 0.378 2.026 4.340 -4.488 0.000 0.268 227 L C 1.136 178.003 176.870 -0.004 0.000 1.223 227 L CA 0.604 55.440 54.840 -0.007 0.000 1.093 227 L CB -1.399 40.655 42.059 -0.008 0.000 1.349 227 L HN 0.313 nan 8.230 nan 0.000 0.427 228 G N 2.573 111.370 108.800 -0.004 0.000 2.176 228 G HA2 -0.317 0.950 3.960 -4.488 0.000 0.232 228 G HA3 -0.317 0.950 3.960 -4.488 0.000 0.232 228 G C 0.653 175.553 174.900 0.000 0.000 0.986 228 G CA -0.028 45.071 45.100 -0.003 0.000 0.643 228 G HN 0.545 nan 8.290 nan 0.000 0.522 229 R N -1.087 119.414 120.500 0.002 0.000 3.423 229 R HA -0.172 1.475 4.340 -4.488 0.000 0.271 229 R C 0.707 177.016 176.300 0.015 0.000 1.093 229 R CA 1.988 58.092 56.100 0.006 0.000 0.730 229 R CB -1.800 28.500 30.300 0.001 0.000 1.190 229 R HN 1.264 nan 8.270 nan 0.000 0.437 230 R N -1.057 119.453 120.500 0.018 0.000 2.734 230 R HA 0.466 2.113 4.340 -4.488 0.000 0.271 230 R C -0.699 175.614 176.300 0.021 0.000 1.021 230 R CA -1.266 54.846 56.100 0.019 0.000 0.893 230 R CB 1.219 31.524 30.300 0.009 0.000 1.244 230 R HN 0.068 nan 8.270 nan 0.000 0.464 231 E N 1.600 121.810 120.200 0.017 0.000 2.349 231 E HA 0.392 2.050 4.350 -4.488 0.000 0.262 231 E C -0.538 176.056 176.600 -0.009 0.000 1.088 231 E CA -0.586 55.816 56.400 0.003 0.000 0.899 231 E CB 1.219 30.914 29.700 -0.009 0.000 1.044 231 E HN 0.653 nan 8.360 nan 0.000 0.420 232 A N 2.094 124.903 122.820 -0.019 0.000 2.477 232 A HA 0.244 1.872 4.320 -4.488 0.000 0.246 232 A C 0.647 178.216 177.584 -0.025 0.000 1.078 232 A CA 0.095 52.119 52.037 -0.021 0.000 0.770 232 A CB -0.153 18.832 19.000 -0.025 0.000 1.011 232 A HN 0.739 nan 8.150 nan 0.000 0.494 233 S N 1.953 117.641 115.700 -0.019 0.000 2.580 233 S HA 0.354 2.131 4.470 -4.488 0.000 0.266 233 S C 1.312 175.898 174.600 -0.022 0.000 1.354 233 S CA -0.050 58.139 58.200 -0.019 0.000 1.008 233 S CB 0.810 64.002 63.200 -0.013 0.000 0.898 233 S HN 1.632 nan 8.310 nan 0.000 0.555 234 A N 0.851 123.658 122.820 -0.022 0.000 1.969 234 A HA 0.006 1.634 4.320 -4.488 0.000 0.218 234 A C 2.000 179.576 177.584 -0.015 0.000 1.169 234 A CA 1.504 53.528 52.037 -0.022 0.000 0.635 234 A CB -1.035 17.952 19.000 -0.021 0.000 0.810 234 A HN 0.892 nan 8.150 nan 0.000 0.445 235 E N 0.009 120.203 120.200 -0.010 0.000 2.106 235 E HA -0.167 1.490 4.350 -4.488 0.000 0.192 235 E C 2.151 178.749 176.600 -0.003 0.000 0.984 235 E CA 1.353 57.750 56.400 -0.004 0.000 0.806 235 E CB -0.283 29.416 29.700 -0.002 0.000 0.750 235 E HN 0.739 nan 8.360 nan 0.000 0.458 236 Q N -0.127 119.669 119.800 -0.008 0.000 2.096 236 Q HA -0.167 1.480 4.340 -4.488 0.000 0.204 236 Q C 1.912 177.907 176.000 -0.008 0.000 0.982 236 Q CA 1.081 56.879 55.803 -0.009 0.000 0.850 236 Q CB -0.079 28.652 28.738 -0.013 0.000 0.901 236 Q HN 0.283 nan 8.270 nan 0.000 0.422 237 I N 0.448 121.010 120.570 -0.012 0.000 2.252 237 I HA -0.202 1.276 4.170 -4.488 0.000 0.245 237 I C 2.340 178.454 176.117 -0.004 0.000 1.102 237 I CA 1.300 62.593 61.300 -0.012 0.000 1.385 237 I CB -1.702 36.284 38.000 -0.023 0.000 1.064 237 I HN 0.122 nan 8.210 nan 0.000 0.414 238 A N 0.734 123.551 122.820 -0.005 0.000 1.908 238 A HA -0.230 1.398 4.320 -4.488 0.000 0.218 238 A C 2.010 179.601 177.584 0.012 0.000 1.181 238 A CA 1.904 53.940 52.037 -0.003 0.000 0.627 238 A CB -0.682 18.316 19.000 -0.003 0.000 0.818 238 A HN 0.356 nan 8.150 nan 0.000 0.445 239 D N 0.137 120.549 120.400 0.018 0.000 2.133 239 D HA -0.184 1.763 4.640 -4.488 0.000 0.192 239 D C 2.183 178.525 176.300 0.070 0.000 1.001 239 D CA 1.806 55.828 54.000 0.036 0.000 0.844 239 D CB -0.395 40.417 40.800 0.020 0.000 0.944 239 D HN 0.462 nan 8.370 nan 0.000 0.447 240 A N 0.361 123.217 122.820 0.060 0.000 1.930 240 A HA -0.088 1.539 4.320 -4.488 0.000 0.217 240 A C 2.565 180.228 177.584 0.131 0.000 1.175 240 A CA 0.986 53.088 52.037 0.108 0.000 0.627 240 A CB -0.515 18.523 19.000 0.063 0.000 0.815 240 A HN 0.152 nan 8.150 nan 0.000 0.443 241 V N 0.692 120.638 119.914 0.053 0.000 2.307 241 V HA -0.239 1.189 4.120 -4.488 0.000 0.245 241 V C 2.437 178.528 176.094 -0.005 0.000 1.045 241 V CA 1.676 63.979 62.300 0.005 0.000 1.024 241 V CB -0.698 31.105 31.823 -0.033 0.000 0.651 241 V HN 0.496 nan 8.190 nan 0.000 0.449 242 I N -0.092 120.488 120.570 0.017 0.000 2.145 242 I HA -0.299 1.178 4.170 -4.488 0.000 0.244 242 I C 2.381 178.541 176.117 0.071 0.000 1.075 242 I CA 2.036 63.355 61.300 0.031 0.000 1.332 242 I CB -1.353 36.680 38.000 0.054 0.000 1.033 242 I HN 0.386 nan 8.210 nan 0.000 0.410 243 F N 1.725 121.674 119.950 -0.003 0.000 2.065 243 F HA -0.245 4.292 4.527 0.017 0.000 0.298 243 F C 2.424 178.229 175.800 0.007 0.000 1.112 243 F CA 1.758 59.761 58.000 0.006 0.000 1.212 243 F CB -0.687 38.315 39.000 0.004 0.000 0.975 243 F HN -0.053 nan 8.300 nan 0.000 0.476 244 L N 0.085 121.191 121.223 -0.194 0.000 2.131 244 L HA -0.167 1.480 4.340 -4.488 0.000 0.210 244 L C 2.385 179.111 176.870 -0.241 0.000 1.092 244 L CA 1.268 55.929 54.840 -0.298 0.000 0.759 244 L CB -0.744 41.262 42.059 -0.090 0.000 0.903 244 L HN 0.324 nan 8.230 nan 0.000 0.435 245 V N -3.855 115.968 119.914 -0.152 0.000 3.541 245 V HA 0.081 1.508 4.120 -4.488 0.000 0.267 245 V C 1.371 177.439 176.094 -0.043 0.000 1.213 245 V CA 0.258 62.503 62.300 -0.091 0.000 1.149 245 V CB -0.619 31.142 31.823 -0.103 0.000 0.822 245 V HN 0.392 nan 8.190 nan 0.000 0.462 246 S N 0.700 116.340 115.700 -0.101 0.000 2.634 246 S HA 0.526 2.303 4.470 -4.488 0.000 0.261 246 S C 1.433 175.986 174.600 -0.078 0.000 1.271 246 S CA 0.199 58.369 58.200 -0.050 0.000 0.985 246 S CB 0.941 64.123 63.200 -0.031 0.000 0.968 246 S HN 0.620 nan 8.310 nan 0.000 0.568 247 G N 0.098 108.881 108.800 -0.027 0.000 2.559 247 G HA2 -0.029 1.238 3.960 -4.488 0.000 0.216 247 G HA3 -0.029 1.238 3.960 -4.488 0.000 0.216 247 G C 1.130 176.017 174.900 -0.022 0.000 1.126 247 G CA 0.389 45.478 45.100 -0.019 0.000 0.778 247 G HN 0.673 nan 8.290 nan 0.000 0.543 248 S N 0.018 115.696 115.700 -0.036 0.000 2.527 248 S HA 0.277 2.055 4.470 -4.488 0.000 0.222 248 S C 1.812 176.357 174.600 -0.091 0.000 0.985 248 S CA 0.539 58.752 58.200 0.022 0.000 0.921 248 S CB 0.237 63.546 63.200 0.182 0.000 0.772 248 S HN 0.506 nan 8.310 nan 0.000 0.529 249 A N 0.418 123.046 122.820 -0.321 0.000 2.637 249 A HA 0.328 1.955 4.320 -4.488 0.000 0.293 249 A C 1.164 178.659 177.584 -0.149 0.000 1.216 249 A CA -0.375 51.421 52.037 -0.402 0.000 0.956 249 A CB 0.008 18.473 19.000 -0.892 0.000 1.174 249 A HN 0.290 nan 8.150 nan 0.000 0.525 250 Q N -1.446 118.327 119.800 -0.045 0.000 2.500 250 Q HA -0.111 1.536 4.340 -4.488 0.000 0.213 250 Q C 0.577 176.633 176.000 0.094 0.000 0.974 250 Q CA 1.095 56.908 55.803 0.017 0.000 0.918 250 Q CB -0.050 28.709 28.738 0.035 0.000 0.980 250 Q HN 0.858 nan 8.270 nan 0.000 0.505 251 Y N -0.516 119.769 120.300 -0.024 0.000 2.500 251 Y HA 0.261 2.108 4.550 -4.505 0.000 0.246 251 Y C 0.179 176.078 175.900 -0.002 0.000 1.146 251 Y CA -0.386 57.712 58.100 -0.004 0.000 1.230 251 Y CB 0.898 39.363 38.460 0.009 0.000 1.214 251 Y HN -0.135 nan 8.280 nan 0.000 0.526 252 I N 1.408 122.002 120.570 0.040 0.000 2.379 252 I HA 0.243 1.720 4.170 -4.488 0.000 0.290 252 I C 0.162 176.245 176.117 -0.056 0.000 1.063 252 I CA 0.254 61.555 61.300 0.002 0.000 1.351 252 I CB 0.860 38.872 38.000 0.019 0.000 1.410 252 I HN -0.004 nan 8.210 nan 0.000 0.505 253 T N 3.497 118.012 114.554 -0.066 0.000 2.942 253 T HA 0.522 2.179 4.350 -4.488 0.000 0.327 253 T C 0.363 175.037 174.700 -0.043 0.000 1.360 253 T CA 0.314 62.378 62.100 -0.060 0.000 1.055 253 T CB 1.505 70.327 68.868 -0.077 0.000 1.261 253 T HN 0.945 nan 8.240 nan 0.000 0.485 254 G N 2.150 110.933 108.800 -0.028 0.000 2.162 254 G HA2 -0.208 1.059 3.960 -4.488 0.000 0.260 254 G HA3 -0.208 1.059 3.960 -4.488 0.000 0.260 254 G C 0.132 175.027 174.900 -0.007 0.000 0.976 254 G CA 0.463 45.553 45.100 -0.017 0.000 0.655 254 G HN 1.000 nan 8.290 nan 0.000 0.533 255 S N -0.224 115.476 115.700 -0.001 0.000 2.525 255 S HA 0.747 2.524 4.470 -4.488 0.000 0.290 255 S C 0.154 174.761 174.600 0.012 0.000 1.152 255 S CA -0.449 57.760 58.200 0.015 0.000 1.072 255 S CB 1.624 64.848 63.200 0.040 0.000 1.027 255 S HN 0.373 nan 8.310 nan 0.000 0.500 256 I N 3.084 123.661 120.570 0.011 0.000 2.382 256 I HA 0.378 1.856 4.170 -4.488 0.000 0.286 256 I C -0.736 175.390 176.117 0.015 0.000 1.002 256 I CA -0.402 60.901 61.300 0.004 0.000 1.135 256 I CB 1.134 39.125 38.000 -0.015 0.000 1.288 256 I HN 0.444 nan 8.210 nan 0.000 0.448 257 I N 6.625 127.211 120.570 0.027 0.000 2.312 257 I HA 0.208 1.685 4.170 -4.488 0.000 0.291 257 I C 0.387 176.510 176.117 0.009 0.000 1.031 257 I CA -0.577 60.740 61.300 0.029 0.000 1.293 257 I CB 0.507 38.544 38.000 0.061 0.000 1.403 257 I HN 0.445 nan 8.210 nan 0.000 0.484 258 K N 5.271 125.671 120.400 0.000 0.000 2.368 258 K HA 0.286 1.913 4.320 -4.488 0.000 0.282 258 K C -0.596 175.998 176.600 -0.009 0.000 1.035 258 K CA -0.159 56.124 56.287 -0.007 0.000 0.973 258 K CB 1.193 33.689 32.500 -0.006 0.000 0.957 258 K HN 0.375 nan 8.250 nan 0.000 0.474 259 V N 4.417 124.324 119.914 -0.012 0.000 2.260 259 V HA 0.055 1.483 4.120 -4.488 0.000 0.263 259 V C -0.100 175.984 176.094 -0.016 0.000 1.036 259 V CA -0.417 61.874 62.300 -0.015 0.000 0.874 259 V CB 0.426 32.240 31.823 -0.014 0.000 1.116 259 V HN 0.898 nan 8.190 nan 0.000 0.454 260 D N 1.639 122.032 120.400 -0.011 0.000 2.516 260 D HA 0.133 2.081 4.640 -4.488 0.000 0.241 260 D C 1.319 177.619 176.300 0.001 0.000 1.246 260 D CA 0.476 54.472 54.000 -0.005 0.000 0.808 260 D CB 0.690 41.489 40.800 -0.001 0.000 1.147 260 D HN 0.623 nan 8.370 nan 0.000 0.527 261 G N 0.696 109.493 108.800 -0.004 0.000 2.203 261 G HA2 -0.104 1.163 3.960 -4.488 0.000 0.263 261 G HA3 -0.104 1.163 3.960 -4.488 0.000 0.263 261 G C 1.287 176.187 174.900 -0.001 0.000 1.012 261 G CA 0.857 45.956 45.100 -0.003 0.000 0.749 261 G HN 1.450 nan 8.290 nan 0.000 0.512 262 G N -1.741 107.059 108.800 -0.001 0.000 2.159 262 G HA2 -0.179 1.089 3.960 -4.488 0.000 0.256 262 G HA3 -0.179 1.089 3.960 -4.488 0.000 0.256 262 G C 1.198 176.100 174.900 0.004 0.000 0.977 262 G CA 1.072 46.172 45.100 -0.000 0.000 0.652 262 G HN 1.607 nan 8.290 nan 0.000 0.531 263 L N 2.081 123.313 121.223 0.014 0.000 2.043 263 L HA -0.040 1.608 4.340 -4.488 0.000 0.212 263 L C 2.865 179.755 176.870 0.032 0.000 1.075 263 L CA 3.428 58.286 54.840 0.030 0.000 0.752 263 L CB -0.586 41.508 42.059 0.058 0.000 0.891 263 L HN 0.804 nan 8.230 nan 0.000 0.432 264 S N -1.794 113.924 115.700 0.029 0.000 2.515 264 S HA -0.045 1.732 4.470 -4.488 0.000 0.231 264 S C 1.769 176.387 174.600 0.030 0.000 0.987 264 S CA 0.839 59.059 58.200 0.034 0.000 0.936 264 S CB -0.662 62.554 63.200 0.027 0.000 0.766 264 S HN 0.518 nan 8.310 nan 0.000 0.528 265 L N 1.349 122.583 121.223 0.019 0.000 2.558 265 L HA 0.250 1.898 4.340 -4.488 0.000 0.225 265 L C 0.019 176.895 176.870 0.010 0.000 1.128 265 L CA -0.119 54.733 54.840 0.020 0.000 0.868 265 L CB -0.102 41.965 42.059 0.012 0.000 1.006 265 L HN 0.154 nan 8.230 nan 0.000 0.454 266 V N 0.976 120.879 119.914 -0.018 0.000 2.427 266 V HA 0.036 1.463 4.120 -4.488 0.000 0.268 266 V C 0.210 176.262 176.094 -0.069 0.000 1.046 266 V CA -0.741 61.502 62.300 -0.095 0.000 0.970 266 V CB -0.144 31.617 31.823 -0.103 0.000 1.001 266 V HN 0.370 nan 8.190 nan 0.000 0.476 267 H N 3.552 122.624 119.070 0.004 0.000 2.603 267 H HA 0.700 2.563 4.556 -4.488 0.000 0.370 267 H C 0.493 175.818 175.328 -0.005 0.000 1.225 267 H CA -0.011 56.039 56.048 0.004 0.000 1.410 267 H CB 0.389 30.153 29.762 0.003 0.000 1.495 267 H HN 0.731 nan 8.280 nan 0.000 0.602 268 A N 0.000 122.939 122.820 0.198 0.000 2.254 268 A HA 0.000 1.627 4.320 -4.488 0.000 0.244 268 A CA 0.000 52.102 52.037 0.109 0.000 0.836 268 A CB 0.000 19.050 19.000 0.083 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486