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 1a88_1_C DATA FIRST_RESID 1 DATA SEQUENCE GTVTTSDGTN IFYKDWGPRD GLPVVFHHGW PLSADDWDNQ MLFFLSHGYR DATA SEQUENCE VIAHDRRGHG RSDQPSTGHD MDTYAADVAA LTEALDLRGA VHIGHSTGGG DATA SEQUENCE EVARYVARAE PGRVAKAVLV SAVPPVMVKS DTNPDGLPLE VFDEFRAALA DATA SEQUENCE ANRAQFYIDV PSGPFYGFNR EGATVSQGLI DHWWLQGMMG AANAHYECIA DATA SEQUENCE AFSETDFTDD LKRIDVPVLV AHGTDDQVVP YADAAPKSAE LLANATLKSY DATA SEQUENCE EGLPHGMLST HPEVLNPDLL AFVKS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.424 174.900 -0.794 0.000 0.946 1 G CA 0.000 44.560 45.100 -0.900 0.000 0.502 2 T N -2.669 111.767 114.554 -0.197 0.000 2.916 2 T HA 0.770 5.121 4.350 0.001 0.000 0.305 2 T C -1.181 173.646 174.700 0.211 0.000 1.119 2 T CA -0.808 61.326 62.100 0.057 0.000 1.008 2 T CB 2.004 70.922 68.868 0.083 0.000 1.129 2 T HN 1.065 nan 8.240 nan 0.000 0.480 3 V N 1.632 121.673 119.914 0.211 0.000 2.735 3 V HA 0.625 4.745 4.120 0.001 0.000 0.310 3 V C -0.027 176.124 176.094 0.094 0.000 1.061 3 V CA -0.771 61.605 62.300 0.127 0.000 0.913 3 V CB 2.404 34.258 31.823 0.052 0.000 1.005 3 V HN 1.161 nan 8.190 nan 0.000 0.428 4 T N 3.043 117.638 114.554 0.068 0.000 2.767 4 T HA 0.467 4.817 4.350 0.001 0.000 0.288 4 T C 0.387 175.115 174.700 0.047 0.000 0.963 4 T CA -0.323 61.814 62.100 0.061 0.000 1.019 4 T CB 1.182 70.082 68.868 0.053 0.000 0.923 4 T HN 0.960 nan 8.240 nan 0.000 0.468 5 T N -0.440 114.145 114.554 0.051 0.000 2.770 5 T HA 0.227 4.578 4.350 0.001 0.000 0.281 5 T C 1.759 176.478 174.700 0.032 0.000 0.981 5 T CA -0.254 61.870 62.100 0.040 0.000 0.955 5 T CB 0.534 69.433 68.868 0.050 0.000 1.060 5 T HN 0.483 nan 8.240 nan 0.000 0.531 6 S N -0.453 115.262 115.700 0.026 0.000 2.555 6 S HA -0.071 4.400 4.470 0.001 0.000 0.230 6 S C 1.091 175.702 174.600 0.019 0.000 0.978 6 S CA 0.713 58.925 58.200 0.020 0.000 0.934 6 S CB -0.658 62.552 63.200 0.016 0.000 0.766 6 S HN 0.893 nan 8.310 nan 0.000 0.533 7 D N 0.004 120.417 120.400 0.023 0.000 2.368 7 D HA 0.258 4.898 4.640 0.001 0.000 0.218 7 D C 1.279 177.596 176.300 0.028 0.000 1.112 7 D CA 0.352 54.364 54.000 0.020 0.000 0.834 7 D CB -0.438 40.369 40.800 0.012 0.000 0.953 7 D HN 0.484 nan 8.370 nan 0.000 0.505 8 G N -0.083 108.738 108.800 0.034 0.000 2.143 8 G HA2 -0.261 3.699 3.960 0.001 0.000 0.249 8 G HA3 -0.261 3.699 3.960 0.001 0.000 0.249 8 G C 0.295 175.227 174.900 0.052 0.000 0.981 8 G CA 0.361 45.485 45.100 0.039 0.000 0.665 8 G HN 0.433 nan 8.290 nan 0.000 0.528 9 T N 1.165 115.756 114.554 0.061 0.000 2.814 9 T HA 0.387 4.737 4.350 0.001 0.000 0.297 9 T C 0.542 175.299 174.700 0.095 0.000 0.956 9 T CA 0.039 62.188 62.100 0.082 0.000 1.123 9 T CB 0.586 69.510 68.868 0.094 0.000 0.902 9 T HN 0.435 nan 8.240 nan 0.000 0.528 10 N N 2.713 121.475 118.700 0.104 0.000 2.488 10 N HA 0.317 5.057 4.740 0.001 0.000 0.274 10 N C -0.624 174.982 175.510 0.160 0.000 1.111 10 N CA -0.473 52.649 53.050 0.120 0.000 0.974 10 N CB 0.656 39.212 38.487 0.115 0.000 1.089 10 N HN 0.406 nan 8.380 nan 0.000 0.465 11 I N 2.896 123.574 120.570 0.179 0.000 2.406 11 I HA 0.245 4.416 4.170 0.001 0.000 0.290 11 I C -0.398 175.891 176.117 0.287 0.000 0.999 11 I CA -0.611 60.831 61.300 0.237 0.000 1.124 11 I CB 0.873 38.997 38.000 0.206 0.000 1.289 11 I HN 0.472 nan 8.210 nan 0.000 0.441 12 F N 8.690 128.733 119.950 0.155 0.000 2.389 12 F HA 0.510 5.037 4.527 0.000 0.000 0.337 12 F C -0.632 175.280 175.800 0.187 0.000 1.112 12 F CA -0.038 58.021 58.000 0.099 0.000 1.192 12 F CB 0.716 39.741 39.000 0.041 0.000 1.185 12 F HN 0.416 nan 8.300 nan 0.000 0.552 13 Y N 1.557 121.363 120.300 -0.823 0.000 2.638 13 Y HA 0.635 5.186 4.550 0.001 0.000 0.335 13 Y C -1.816 173.619 175.900 -0.774 0.000 1.155 13 Y CA -1.688 56.108 58.100 -0.506 0.000 1.046 13 Y CB 1.032 39.359 38.460 -0.222 0.000 1.303 13 Y HN 0.514 nan 8.280 nan 0.000 0.460 14 K N 1.026 121.196 120.400 -0.384 0.000 2.203 14 K HA 0.437 4.758 4.320 0.001 0.000 0.251 14 K C -1.823 174.580 176.600 -0.328 0.000 0.944 14 K CA -0.944 55.029 56.287 -0.522 0.000 0.829 14 K CB 1.605 33.650 32.500 -0.758 0.000 1.125 14 K HN 0.752 nan 8.250 nan 0.000 0.430 15 D N 2.684 122.902 120.400 -0.303 0.000 2.375 15 D HA 0.229 4.869 4.640 0.001 0.000 0.241 15 D C -1.494 174.886 176.300 0.133 0.000 1.361 15 D CA -0.376 53.602 54.000 -0.038 0.000 0.995 15 D CB 0.544 41.440 40.800 0.160 0.000 1.312 15 D HN 0.301 nan 8.370 nan 0.000 0.576 16 W N 2.538 123.891 121.300 0.087 0.000 2.799 16 W HA 0.755 5.416 4.660 0.001 0.000 0.349 16 W C 0.801 177.370 176.519 0.084 0.000 1.100 16 W CA -0.590 56.801 57.345 0.076 0.000 1.174 16 W CB 1.364 30.874 29.460 0.085 0.000 1.427 16 W HN 0.651 nan 8.180 nan 0.000 0.547 17 G N 1.453 110.431 108.800 0.297 0.000 2.592 17 G HA2 -0.089 3.872 3.960 0.001 0.000 0.684 17 G HA3 -0.089 3.872 3.960 0.001 0.000 0.684 17 G C -3.051 171.925 174.900 0.127 0.000 1.291 17 G CA -1.499 43.717 45.100 0.192 0.000 0.891 17 G HN 0.211 nan 8.290 nan 0.000 0.544 18 P HA 0.196 nan 4.420 nan 0.000 0.264 18 P C 0.968 178.301 177.300 0.055 0.000 1.183 18 P CA -0.181 62.950 63.100 0.052 0.000 0.763 18 P CB 0.469 32.183 31.700 0.023 0.000 0.807 19 R N 2.500 123.026 120.500 0.044 0.000 2.193 19 R HA -0.091 4.249 4.340 0.001 0.000 0.229 19 R C 0.832 177.147 176.300 0.026 0.000 1.110 19 R CA 1.321 57.444 56.100 0.038 0.000 0.988 19 R CB -0.719 29.600 30.300 0.033 0.000 0.871 19 R HN 0.621 nan 8.270 nan 0.000 0.458 20 D N -0.523 119.887 120.400 0.017 0.000 2.402 20 D HA 0.063 4.703 4.640 0.001 0.000 0.216 20 D C 0.598 176.898 176.300 0.000 0.000 1.128 20 D CA -0.216 53.788 54.000 0.007 0.000 0.833 20 D CB -0.190 40.610 40.800 -0.000 0.000 0.971 20 D HN -0.004 nan 8.370 nan 0.000 0.503 21 G N 0.861 109.666 108.800 0.010 0.000 2.503 21 G HA2 0.363 4.323 3.960 0.001 0.000 0.257 21 G HA3 0.363 4.323 3.960 0.001 0.000 0.257 21 G C -0.195 174.727 174.900 0.037 0.000 1.214 21 G CA -0.742 44.359 45.100 0.002 0.000 0.839 21 G HN 0.354 nan 8.290 nan 0.000 0.559 22 L N 2.879 124.139 121.223 0.062 0.000 2.455 22 L HA 0.294 4.635 4.340 0.001 0.000 0.272 22 L C -1.839 175.107 176.870 0.127 0.000 1.174 22 L CA -1.499 53.405 54.840 0.107 0.000 0.869 22 L CB 1.169 43.342 42.059 0.192 0.000 1.130 22 L HN 0.240 nan 8.230 nan 0.000 0.474 23 P HA 0.154 nan 4.420 nan 0.000 0.287 23 P C -1.136 176.056 177.300 -0.180 0.000 1.294 23 P CA -0.164 62.905 63.100 -0.051 0.000 0.776 23 P CB 1.328 32.983 31.700 -0.074 0.000 0.889 24 V N 5.365 125.116 119.914 -0.272 0.000 2.328 24 V HA 0.248 4.369 4.120 0.001 0.000 0.278 24 V C 0.237 175.889 176.094 -0.738 0.000 1.021 24 V CA -0.633 61.308 62.300 -0.599 0.000 0.838 24 V CB 1.792 33.136 31.823 -0.799 0.000 0.999 24 V HN 0.241 nan 8.190 nan 0.000 0.447 25 V N 5.869 125.270 119.914 -0.853 0.000 2.398 25 V HA 0.540 4.661 4.120 0.001 0.000 0.286 25 V C -0.568 175.077 176.094 -0.747 0.000 1.026 25 V CA -0.478 61.410 62.300 -0.687 0.000 0.868 25 V CB 1.442 32.839 31.823 -0.709 0.000 0.982 25 V HN 0.642 nan 8.190 nan 0.000 0.443 26 F N 3.035 122.687 119.950 -0.497 0.000 2.458 26 F HA 0.545 5.072 4.527 0.001 0.000 0.336 26 F C 0.582 176.158 175.800 -0.374 0.000 1.114 26 F CA -0.465 57.079 58.000 -0.759 0.000 0.987 26 F CB 1.360 39.361 39.000 -1.665 0.000 1.130 26 F HN 0.463 nan 8.300 nan 0.000 0.458 27 H N 1.847 120.938 119.070 0.036 0.000 2.685 27 H HA 0.205 4.762 4.556 0.001 0.000 0.307 27 H C -0.400 175.202 175.328 0.456 0.000 1.017 27 H CA -0.875 55.284 56.048 0.186 0.000 1.237 27 H CB 0.887 30.714 29.762 0.108 0.000 1.409 27 H HN 0.752 nan 8.280 nan 0.000 0.488 28 H N 1.665 121.073 119.070 0.564 0.000 2.660 28 H HA 0.390 4.947 4.556 0.001 0.000 0.374 28 H C 0.653 176.048 175.328 0.111 0.000 1.291 28 H CA -0.321 55.923 56.048 0.327 0.000 1.437 28 H CB 0.632 30.401 29.762 0.012 0.000 1.509 28 H HN 0.614 nan 8.280 nan 0.000 0.614 29 G N -0.983 107.956 108.800 0.232 0.000 2.537 29 G HA2 0.234 4.194 3.960 0.001 0.000 0.297 29 G HA3 0.234 4.194 3.960 0.001 0.000 0.297 29 G C -1.380 173.625 174.900 0.174 0.000 1.310 29 G CA -1.179 44.010 45.100 0.149 0.000 1.027 29 G HN 0.804 nan 8.290 nan 0.000 0.505 30 W N 1.238 122.493 121.300 -0.074 0.000 2.316 30 W HA 0.557 5.217 4.660 0.001 0.000 0.321 30 W C -1.912 174.430 176.519 -0.295 0.000 1.203 30 W CA -2.223 55.061 57.345 -0.102 0.000 1.214 30 W CB 1.690 31.103 29.460 -0.078 0.000 1.169 30 W HN 0.258 nan 8.180 nan 0.000 0.561 31 P HA 0.178 nan 4.420 nan 0.000 0.209 31 P C -0.542 176.127 177.300 -1.051 0.000 1.872 31 P CA 0.128 62.264 63.100 -1.606 0.000 1.020 31 P CB 0.171 30.218 31.700 -2.756 0.000 1.813 32 L N -0.273 120.580 121.223 -0.617 0.000 2.793 32 L HA 0.672 5.012 4.340 0.001 0.000 0.188 32 L C 1.063 177.449 176.870 -0.806 0.000 1.949 32 L CA -0.576 53.821 54.840 -0.740 0.000 2.556 32 L CB -0.076 41.534 42.059 -0.748 0.000 2.898 32 L HN 0.151 nan 8.230 nan 0.000 0.621 33 S N -2.145 112.933 115.700 -1.036 0.000 2.672 33 S HA 0.513 4.984 4.470 0.001 0.000 0.271 33 S C 0.167 174.390 174.600 -0.629 0.000 1.171 33 S CA -0.152 57.456 58.200 -0.986 0.000 0.817 33 S CB 1.069 63.989 63.200 -0.466 0.000 1.150 33 S HN 0.569 nan 8.310 nan 0.000 0.478 34 A N 0.528 123.231 122.820 -0.195 0.000 2.024 34 A HA -0.044 4.277 4.320 0.001 0.000 0.220 34 A C 1.365 179.008 177.584 0.098 0.000 1.164 34 A CA 2.072 54.184 52.037 0.125 0.000 0.643 34 A CB -1.232 17.871 19.000 0.172 0.000 0.806 34 A HN 0.791 nan 8.150 nan 0.000 0.451 35 D N -0.497 119.888 120.400 -0.025 0.000 2.348 35 D HA -0.054 4.587 4.640 0.001 0.000 0.216 35 D C 1.217 177.509 176.300 -0.013 0.000 0.970 35 D CA 0.993 55.018 54.000 0.043 0.000 0.889 35 D CB -0.292 40.556 40.800 0.080 0.000 0.912 35 D HN 0.494 nan 8.370 nan 0.000 0.524 36 D N -1.252 119.009 120.400 -0.232 0.000 2.310 36 D HA -0.117 4.524 4.640 0.001 0.000 0.212 36 D C 0.846 176.916 176.300 -0.384 0.000 0.965 36 D CA 0.662 54.437 54.000 -0.375 0.000 0.879 36 D CB -0.014 40.430 40.800 -0.593 0.000 0.921 36 D HN 0.315 nan 8.370 nan 0.000 0.510 37 W N 0.232 121.474 121.300 -0.097 0.000 3.316 37 W HA 0.177 4.837 4.660 0.001 0.000 0.327 37 W C 1.471 177.899 176.519 -0.152 0.000 1.232 37 W CA -0.741 56.481 57.345 -0.204 0.000 1.805 37 W CB 0.430 29.643 29.460 -0.411 0.000 1.090 37 W HN -0.178 nan 8.180 nan 0.000 0.654 38 D N 0.606 121.098 120.400 0.154 0.000 2.126 38 D HA -0.295 4.345 4.640 0.001 0.000 0.190 38 D C 1.999 178.401 176.300 0.170 0.000 1.001 38 D CA 1.543 55.654 54.000 0.185 0.000 0.841 38 D CB -0.599 40.293 40.800 0.155 0.000 0.949 38 D HN 0.146 nan 8.370 nan 0.000 0.446 39 N N 0.509 119.284 118.700 0.125 0.000 2.025 39 N HA -0.204 4.537 4.740 0.001 0.000 0.194 39 N C 1.706 177.338 175.510 0.203 0.000 1.044 39 N CA 1.582 54.709 53.050 0.129 0.000 0.851 39 N CB -0.103 38.424 38.487 0.066 0.000 1.036 39 N HN 0.089 nan 8.380 nan 0.000 0.422 40 Q N 0.283 120.204 119.800 0.202 0.000 2.124 40 Q HA 0.042 4.382 4.340 0.001 0.000 0.202 40 Q C 2.291 178.489 176.000 0.330 0.000 0.977 40 Q CA 1.370 57.363 55.803 0.316 0.000 0.850 40 Q CB -0.222 28.705 28.738 0.315 0.000 0.901 40 Q HN 0.500 nan 8.270 nan 0.000 0.429 41 M N -0.572 119.070 119.600 0.070 0.000 2.086 41 M HA -0.163 4.317 4.480 0.001 0.000 0.261 41 M C 1.852 178.387 176.300 0.392 0.000 1.067 41 M CA 1.371 56.791 55.300 0.201 0.000 1.116 41 M CB -0.289 32.415 32.600 0.175 0.000 1.348 41 M HN 0.214 nan 8.290 nan 0.000 0.407 42 L N -1.183 120.245 121.223 0.341 0.000 2.093 42 L HA -0.189 4.151 4.340 0.001 0.000 0.208 42 L C 2.481 179.530 176.870 0.298 0.000 1.085 42 L CA 1.009 56.019 54.840 0.282 0.000 0.755 42 L CB -0.675 41.504 42.059 0.199 0.000 0.904 42 L HN 0.224 nan 8.230 nan 0.000 0.435 43 F N 0.671 120.740 119.950 0.197 0.000 2.075 43 F HA -0.256 4.272 4.527 0.001 0.000 0.297 43 F C 2.167 178.095 175.800 0.212 0.000 1.113 43 F CA 1.624 59.717 58.000 0.156 0.000 1.218 43 F CB -0.431 38.621 39.000 0.086 0.000 0.984 43 F HN -0.137 nan 8.300 nan 0.000 0.472 44 F N 0.136 120.284 119.950 0.330 0.000 2.234 44 F HA -0.134 4.394 4.527 0.001 0.000 0.299 44 F C 2.303 178.288 175.800 0.308 0.000 1.087 44 F CA 1.061 59.218 58.000 0.262 0.000 1.340 44 F CB -0.673 38.505 39.000 0.296 0.000 1.031 44 F HN -0.030 nan 8.300 nan 0.000 0.500 45 L N -0.328 121.146 121.223 0.419 0.000 2.083 45 L HA -0.238 4.103 4.340 0.001 0.000 0.209 45 L C 2.651 179.606 176.870 0.141 0.000 1.083 45 L CA 1.610 56.626 54.840 0.293 0.000 0.752 45 L CB -0.671 41.543 42.059 0.258 0.000 0.899 45 L HN 0.252 nan 8.230 nan 0.000 0.433 46 S N -1.901 113.827 115.700 0.046 0.000 2.447 46 S HA -0.192 4.278 4.470 0.001 0.000 0.233 46 S C 1.553 175.989 174.600 -0.274 0.000 1.006 46 S CA 0.735 58.858 58.200 -0.129 0.000 0.957 46 S CB -0.464 62.624 63.200 -0.187 0.000 0.773 46 S HN 0.488 nan 8.310 nan 0.000 0.507 47 H N 0.818 119.841 119.070 -0.077 0.000 2.519 47 H HA 0.322 4.879 4.556 0.001 0.000 0.289 47 H C 1.649 176.928 175.328 -0.082 0.000 1.040 47 H CA 0.319 56.335 56.048 -0.053 0.000 1.165 47 H CB 0.027 29.777 29.762 -0.019 0.000 1.462 47 H HN 0.635 nan 8.280 nan 0.000 0.555 48 G N 0.640 109.446 108.800 0.009 0.000 2.159 48 G HA2 -0.292 3.668 3.960 0.001 0.000 0.256 48 G HA3 -0.292 3.668 3.960 0.001 0.000 0.256 48 G C -0.238 174.574 174.900 -0.145 0.000 0.977 48 G CA -0.106 44.937 45.100 -0.094 0.000 0.652 48 G HN 0.349 nan 8.290 nan 0.000 0.531 49 Y N -0.101 120.295 120.300 0.160 0.000 2.326 49 Y HA 0.588 5.139 4.550 0.001 0.000 0.324 49 Y C 1.148 177.133 175.900 0.143 0.000 1.291 49 Y CA -0.468 57.727 58.100 0.158 0.000 1.348 49 Y CB 0.615 39.222 38.460 0.246 0.000 1.294 49 Y HN 0.220 nan 8.280 nan 0.000 0.525 50 R N 1.775 122.430 120.500 0.258 0.000 2.297 50 R HA 0.581 4.922 4.340 0.001 0.000 0.308 50 R C -1.592 174.815 176.300 0.177 0.000 1.029 50 R CA -0.596 55.614 56.100 0.185 0.000 0.929 50 R CB 0.533 30.897 30.300 0.107 0.000 1.046 50 R HN 0.590 nan 8.270 nan 0.000 0.461 51 V N 2.817 122.850 119.914 0.198 0.000 2.604 51 V HA 0.651 4.771 4.120 0.001 0.000 0.305 51 V C -0.399 175.721 176.094 0.044 0.000 1.043 51 V CA -0.867 61.537 62.300 0.174 0.000 0.888 51 V CB 1.682 33.713 31.823 0.346 0.000 0.995 51 V HN 0.725 nan 8.190 nan 0.000 0.429 52 I N 3.622 124.186 120.570 -0.011 0.000 2.533 52 I HA 0.892 5.063 4.170 0.001 0.000 0.290 52 I C -0.067 176.018 176.117 -0.054 0.000 1.056 52 I CA -0.750 60.499 61.300 -0.085 0.000 1.057 52 I CB 2.146 40.063 38.000 -0.137 0.000 1.240 52 I HN 1.026 nan 8.210 nan 0.000 0.423 53 A N 5.222 128.005 122.820 -0.061 0.000 2.488 53 A HA 0.694 5.014 4.320 0.001 0.000 0.295 53 A C -1.203 176.456 177.584 0.124 0.000 1.045 53 A CA -0.602 51.448 52.037 0.023 0.000 0.703 53 A CB 1.194 20.199 19.000 0.008 0.000 1.271 53 A HN 0.813 nan 8.150 nan 0.000 0.400 54 H N 0.465 119.543 119.070 0.013 0.000 2.616 54 H HA 0.653 5.210 4.556 0.001 0.000 0.353 54 H C -1.639 173.829 175.328 0.233 0.000 1.170 54 H CA -0.962 55.154 56.048 0.112 0.000 1.212 54 H CB 1.269 31.037 29.762 0.010 0.000 1.653 54 H HN 0.420 nan 8.280 nan 0.000 0.537 55 D N 1.637 122.172 120.400 0.225 0.000 2.295 55 D HA 0.142 4.782 4.640 0.001 0.000 0.248 55 D C 0.631 177.040 176.300 0.182 0.000 1.154 55 D CA -0.363 53.750 54.000 0.190 0.000 0.857 55 D CB 1.421 42.350 40.800 0.215 0.000 1.117 55 D HN 0.432 nan 8.370 nan 0.000 0.468 56 R N 1.962 122.540 120.500 0.131 0.000 2.679 56 R HA 0.023 4.363 4.340 0.001 0.000 0.268 56 R C 0.506 176.957 176.300 0.252 0.000 1.044 56 R CA -0.532 55.556 56.100 -0.019 0.000 1.105 56 R CB 0.680 30.648 30.300 -0.554 0.000 0.989 56 R HN 0.477 nan 8.270 nan 0.000 0.447 57 R N 2.187 122.876 120.500 0.315 0.000 2.638 57 R HA 0.092 4.432 4.340 0.001 0.000 0.268 57 R C 0.581 177.187 176.300 0.511 0.000 1.006 57 R CA 0.537 56.864 56.100 0.378 0.000 1.088 57 R CB 0.140 30.652 30.300 0.354 0.000 0.950 57 R HN 0.851 nan 8.270 nan 0.000 0.419 58 G N 1.100 110.108 108.800 0.347 0.000 2.162 58 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 58 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 58 G C -0.668 174.217 174.900 -0.025 0.000 0.976 58 G CA 0.734 45.942 45.100 0.179 0.000 0.655 58 G HN 0.867 nan 8.290 nan 0.000 0.533 59 H N -1.350 117.772 119.070 0.085 0.000 2.821 59 H HA 0.606 5.163 4.556 0.001 0.000 0.373 59 H C 1.038 176.347 175.328 -0.031 0.000 1.165 59 H CA 0.572 56.652 56.048 0.053 0.000 1.154 59 H CB 1.337 31.169 29.762 0.116 0.000 1.765 59 H HN 1.126 nan 8.280 nan 0.000 0.549 60 G N 1.287 110.077 108.800 -0.016 0.000 2.660 60 G HA2 -0.410 3.550 3.960 0.001 0.000 0.321 60 G HA3 -0.410 3.550 3.960 0.001 0.000 0.321 60 G C 0.926 175.755 174.900 -0.118 0.000 1.246 60 G CA 0.885 45.916 45.100 -0.115 0.000 1.000 60 G HN 0.663 nan 8.290 nan 0.000 0.550 61 R N 0.803 121.203 120.500 -0.166 0.000 2.334 61 R HA 0.414 4.755 4.340 0.001 0.000 0.216 61 R C 1.173 177.473 176.300 0.001 0.000 0.905 61 R CA 0.498 56.479 56.100 -0.198 0.000 1.064 61 R CB 0.273 30.210 30.300 -0.605 0.000 1.046 61 R HN 0.310 nan 8.270 nan 0.000 0.508 62 S N 0.811 116.569 115.700 0.096 0.000 2.614 62 S HA 0.057 4.527 4.470 0.001 0.000 0.265 62 S C 0.013 174.682 174.600 0.116 0.000 1.303 62 S CA -0.597 57.703 58.200 0.167 0.000 1.000 62 S CB 0.729 64.064 63.200 0.225 0.000 0.935 62 S HN 0.078 nan 8.310 nan 0.000 0.551 63 D N 1.425 121.901 120.400 0.125 0.000 2.346 63 D HA 0.068 4.708 4.640 0.001 0.000 0.236 63 D C 0.087 176.451 176.300 0.107 0.000 1.259 63 D CA 0.528 54.587 54.000 0.098 0.000 0.898 63 D CB 0.275 41.137 40.800 0.102 0.000 1.178 63 D HN 0.422 nan 8.370 nan 0.000 0.457 64 Q N 0.953 120.803 119.800 0.083 0.000 2.788 64 Q HA 0.289 4.629 4.340 0.001 0.000 0.261 64 Q C -2.069 174.003 176.000 0.119 0.000 1.029 64 Q CA -1.446 54.409 55.803 0.087 0.000 0.848 64 Q CB 1.543 30.288 28.738 0.011 0.000 1.185 64 Q HN 0.277 nan 8.270 nan 0.000 0.482 65 P HA 0.050 nan 4.420 nan 0.000 0.274 65 P C 0.580 177.998 177.300 0.196 0.000 1.256 65 P CA -0.173 63.011 63.100 0.140 0.000 0.795 65 P CB 1.502 33.260 31.700 0.098 0.000 1.038 66 S N -0.476 115.297 115.700 0.122 0.000 2.368 66 S HA -0.021 4.449 4.470 0.001 0.000 0.224 66 S C 0.977 175.673 174.600 0.160 0.000 1.029 66 S CA 1.630 59.911 58.200 0.135 0.000 0.988 66 S CB -0.454 62.787 63.200 0.067 0.000 0.838 66 S HN 0.841 nan 8.310 nan 0.000 0.462 67 T N -4.231 110.320 114.554 -0.004 0.000 2.742 67 T HA 0.650 5.000 4.350 0.001 0.000 0.282 67 T C 0.793 175.215 174.700 -0.464 0.000 1.025 67 T CA -0.029 61.978 62.100 -0.156 0.000 1.020 67 T CB 1.066 69.892 68.868 -0.069 0.000 1.317 67 T HN 0.769 nan 8.240 nan 0.000 0.538 68 G N 0.476 109.047 108.800 -0.382 0.000 2.144 68 G HA2 -0.166 3.795 3.960 0.001 0.000 0.218 68 G HA3 -0.166 3.795 3.960 0.001 0.000 0.218 68 G C -0.023 174.619 174.900 -0.429 0.000 0.988 68 G CA -0.093 44.808 45.100 -0.331 0.000 0.659 68 G HN 1.022 nan 8.290 nan 0.000 0.522 69 H N 2.107 121.179 119.070 0.004 0.000 2.855 69 H HA 0.371 4.928 4.556 0.001 0.000 0.238 69 H C 0.185 175.381 175.328 -0.220 0.000 1.847 69 H CA 0.741 56.799 56.048 0.016 0.000 1.368 69 H CB -0.271 29.616 29.762 0.210 0.000 1.758 69 H HN 0.771 nan 8.280 nan 0.000 0.546 70 D N 0.396 120.421 120.400 -0.626 0.000 2.623 70 D HA 0.018 4.658 4.640 0.001 0.000 0.241 70 D C 0.730 176.616 176.300 -0.690 0.000 1.241 70 D CA -0.735 52.984 54.000 -0.469 0.000 0.788 70 D CB 1.087 41.753 40.800 -0.222 0.000 1.413 70 D HN -0.089 nan 8.370 nan 0.000 0.429 71 M N 0.656 120.121 119.600 -0.225 0.000 2.213 71 M HA -0.087 4.393 4.480 0.001 0.000 0.263 71 M C 0.912 177.249 176.300 0.061 0.000 1.062 71 M CA 1.284 56.626 55.300 0.069 0.000 1.105 71 M CB -0.774 31.956 32.600 0.216 0.000 1.385 71 M HN 0.450 nan 8.290 nan 0.000 0.417 72 D N -0.006 120.374 120.400 -0.034 0.000 2.117 72 D HA -0.089 4.551 4.640 0.001 0.000 0.198 72 D C 1.886 178.191 176.300 0.009 0.000 0.982 72 D CA 1.517 55.517 54.000 -0.001 0.000 0.828 72 D CB -0.145 40.635 40.800 -0.033 0.000 0.967 72 D HN 0.311 nan 8.370 nan 0.000 0.464 73 T N 0.459 114.971 114.554 -0.071 0.000 2.857 73 T HA -0.130 4.220 4.350 0.001 0.000 0.266 73 T C 1.781 176.552 174.700 0.119 0.000 1.048 73 T CA 0.658 62.744 62.100 -0.024 0.000 1.139 73 T CB -0.321 68.489 68.868 -0.097 0.000 0.874 73 T HN 0.111 nan 8.240 nan 0.000 0.455 74 Y N 1.777 122.144 120.300 0.112 0.000 2.165 74 Y HA 0.041 4.591 4.550 0.001 0.000 0.286 74 Y C 2.776 178.750 175.900 0.123 0.000 1.155 74 Y CA 0.027 58.210 58.100 0.138 0.000 1.164 74 Y CB -1.336 37.226 38.460 0.170 0.000 0.978 74 Y HN 0.220 nan 8.280 nan 0.000 0.513 75 A N -0.254 122.743 122.820 0.295 0.000 1.969 75 A HA 0.004 4.324 4.320 0.001 0.000 0.218 75 A C 2.453 180.150 177.584 0.188 0.000 1.169 75 A CA 1.538 53.720 52.037 0.241 0.000 0.635 75 A CB -0.960 18.182 19.000 0.236 0.000 0.810 75 A HN 0.361 nan 8.150 nan 0.000 0.445 76 A N -0.204 122.697 122.820 0.136 0.000 1.970 76 A HA -0.060 4.260 4.320 0.001 0.000 0.216 76 A C 1.684 179.305 177.584 0.063 0.000 1.170 76 A CA 1.535 53.628 52.037 0.092 0.000 0.645 76 A CB -0.355 18.682 19.000 0.061 0.000 0.816 76 A HN 0.408 nan 8.150 nan 0.000 0.447 77 D N -0.084 120.364 120.400 0.081 0.000 2.117 77 D HA -0.097 4.544 4.640 0.001 0.000 0.198 77 D C 2.054 178.302 176.300 -0.086 0.000 0.982 77 D CA 1.326 55.349 54.000 0.039 0.000 0.828 77 D CB -0.325 40.547 40.800 0.119 0.000 0.967 77 D HN 0.210 nan 8.370 nan 0.000 0.464 78 V N 1.439 121.272 119.914 -0.135 0.000 2.343 78 V HA -0.231 3.890 4.120 0.001 0.000 0.247 78 V C 2.544 178.430 176.094 -0.347 0.000 1.051 78 V CA 1.736 63.800 62.300 -0.393 0.000 1.036 78 V CB -0.830 30.706 31.823 -0.478 0.000 0.654 78 V HN 0.177 nan 8.190 nan 0.000 0.451 79 A N 0.108 122.873 122.820 -0.092 0.000 1.940 79 A HA -0.171 4.149 4.320 0.001 0.000 0.219 79 A C 2.432 180.007 177.584 -0.015 0.000 1.176 79 A CA 2.215 54.300 52.037 0.079 0.000 0.631 79 A CB -0.780 18.331 19.000 0.185 0.000 0.814 79 A HN 0.589 nan 8.150 nan 0.000 0.446 80 A N -0.655 122.139 122.820 -0.044 0.000 1.902 80 A HA -0.022 4.299 4.320 0.001 0.000 0.217 80 A C 2.136 179.656 177.584 -0.108 0.000 1.181 80 A CA 1.758 53.764 52.037 -0.051 0.000 0.623 80 A CB -0.561 18.421 19.000 -0.031 0.000 0.818 80 A HN 0.683 nan 8.150 nan 0.000 0.443 81 L N 0.416 121.523 121.223 -0.192 0.000 2.027 81 L HA -0.106 4.234 4.340 0.001 0.000 0.206 81 L C 2.752 179.460 176.870 -0.269 0.000 1.074 81 L CA 3.006 57.666 54.840 -0.301 0.000 0.745 81 L CB -1.080 40.712 42.059 -0.444 0.000 0.898 81 L HN 0.550 nan 8.230 nan 0.000 0.433 82 T N -3.636 110.786 114.554 -0.219 0.000 2.915 82 T HA -0.166 4.184 4.350 0.001 0.000 0.269 82 T C 1.818 176.481 174.700 -0.060 0.000 1.071 82 T CA 1.083 63.109 62.100 -0.123 0.000 1.132 82 T CB -0.480 68.370 68.868 -0.030 0.000 0.878 82 T HN 0.430 nan 8.240 nan 0.000 0.479 83 E N 1.975 122.146 120.200 -0.048 0.000 2.072 83 E HA -0.001 4.349 4.350 0.001 0.000 0.190 83 E C 2.432 179.004 176.600 -0.047 0.000 0.982 83 E CA 1.354 57.737 56.400 -0.027 0.000 0.803 83 E CB -0.605 29.087 29.700 -0.013 0.000 0.755 83 E HN 0.612 nan 8.360 nan 0.000 0.453 84 A N 1.090 123.863 122.820 -0.078 0.000 1.933 84 A HA -0.091 4.230 4.320 0.001 0.000 0.218 84 A C 2.386 179.923 177.584 -0.079 0.000 1.175 84 A CA 1.076 53.069 52.037 -0.073 0.000 0.628 84 A CB -0.502 18.444 19.000 -0.090 0.000 0.814 84 A HN 0.313 nan 8.150 nan 0.000 0.444 85 L N -1.514 119.636 121.223 -0.121 0.000 2.509 85 L HA 0.020 4.361 4.340 0.001 0.000 0.222 85 L C 0.396 177.234 176.870 -0.053 0.000 1.123 85 L CA 0.522 55.302 54.840 -0.100 0.000 0.856 85 L CB -0.226 41.733 42.059 -0.165 0.000 0.985 85 L HN 0.409 nan 8.230 nan 0.000 0.456 86 D N 1.047 121.421 120.400 -0.043 0.000 2.718 86 D HA -0.179 4.462 4.640 0.001 0.000 0.242 86 D C -0.237 176.056 176.300 -0.011 0.000 1.123 86 D CA 0.427 54.416 54.000 -0.018 0.000 0.690 86 D CB -1.003 39.791 40.800 -0.010 0.000 1.059 86 D HN 0.092 nan 8.370 nan 0.000 0.429 87 L N 0.843 122.060 121.223 -0.010 0.000 2.380 87 L HA 0.379 4.720 4.340 0.001 0.000 0.273 87 L C 1.171 178.057 176.870 0.028 0.000 1.138 87 L CA -0.116 54.726 54.840 0.003 0.000 0.832 87 L CB 0.795 42.858 42.059 0.006 0.000 1.124 87 L HN -0.025 nan 8.230 nan 0.000 0.454 88 R N 1.788 122.300 120.500 0.021 0.000 2.621 88 R HA 0.348 4.688 4.340 0.001 0.000 0.292 88 R C 0.330 176.645 176.300 0.026 0.000 0.969 88 R CA -0.365 55.750 56.100 0.025 0.000 0.887 88 R CB 1.837 32.145 30.300 0.014 0.000 1.180 88 R HN 0.845 nan 8.270 nan 0.000 0.450 89 G N 1.349 110.168 108.800 0.032 0.000 2.323 89 G HA2 -0.287 3.674 3.960 0.001 0.000 0.292 89 G HA3 -0.287 3.674 3.960 0.001 0.000 0.292 89 G C 0.218 175.133 174.900 0.026 0.000 1.040 89 G CA 0.561 45.677 45.100 0.027 0.000 0.942 89 G HN 0.825 nan 8.290 nan 0.000 0.506 90 A N -1.151 121.700 122.820 0.052 0.000 2.313 90 A HA 0.769 5.090 4.320 0.001 0.000 0.261 90 A C 0.471 178.050 177.584 -0.009 0.000 1.090 90 A CA 0.025 52.055 52.037 -0.011 0.000 0.807 90 A CB 1.249 20.232 19.000 -0.027 0.000 1.055 90 A HN 1.176 nan 8.150 nan 0.000 0.492 91 V N 2.827 122.641 119.914 -0.166 0.000 2.370 91 V HA 0.267 4.387 4.120 0.001 0.000 0.283 91 V C -0.331 175.528 176.094 -0.393 0.000 1.023 91 V CA -0.420 61.777 62.300 -0.172 0.000 0.857 91 V CB 0.962 32.651 31.823 -0.224 0.000 0.985 91 V HN 0.853 nan 8.190 nan 0.000 0.443 92 H N 5.650 124.640 119.070 -0.133 0.000 2.556 92 H HA 0.505 5.061 4.556 0.001 0.000 0.310 92 H C -0.587 174.613 175.328 -0.213 0.000 1.057 92 H CA -0.197 55.763 56.048 -0.146 0.000 1.264 92 H CB 1.725 31.451 29.762 -0.060 0.000 1.404 92 H HN 0.472 nan 8.280 nan 0.000 0.462 93 I N 2.667 123.064 120.570 -0.287 0.000 2.362 93 I HA 0.306 4.476 4.170 0.001 0.000 0.289 93 I C 0.613 176.709 176.117 -0.034 0.000 0.994 93 I CA -0.551 60.614 61.300 -0.225 0.000 1.158 93 I CB 1.935 39.660 38.000 -0.458 0.000 1.315 93 I HN 0.527 nan 8.210 nan 0.000 0.451 94 G N 4.579 113.418 108.800 0.065 0.000 2.513 94 G HA2 0.347 4.308 3.960 0.001 0.000 0.317 94 G HA3 0.347 4.308 3.960 0.001 0.000 0.317 94 G C -1.504 173.568 174.900 0.287 0.000 1.277 94 G CA -0.327 44.880 45.100 0.179 0.000 0.955 94 G HN 0.657 nan 8.290 nan 0.000 0.484 95 H N 2.294 121.552 119.070 0.313 0.000 2.457 95 H HA 0.518 5.075 4.556 0.001 0.000 0.335 95 H C 0.839 176.172 175.328 0.007 0.000 1.115 95 H CA 0.397 56.518 56.048 0.121 0.000 1.219 95 H CB 1.731 31.513 29.762 0.033 0.000 1.471 95 H HN 0.714 nan 8.280 nan 0.000 0.491 96 S N 2.619 117.910 115.700 -0.682 0.000 4.112 96 S HA -0.338 4.132 4.470 0.001 0.000 0.602 96 S C 1.760 176.220 174.600 -0.233 0.000 1.939 96 S CA 2.118 60.037 58.200 -0.469 0.000 4.230 96 S CB -1.484 61.368 63.200 -0.580 0.000 0.245 96 S HN 0.901 nan 8.310 nan 0.000 0.530 97 T N 2.057 116.493 114.554 -0.197 0.000 2.778 97 T HA -0.029 4.321 4.350 0.001 0.000 0.269 97 T C 1.765 176.435 174.700 -0.051 0.000 1.050 97 T CA 1.966 64.018 62.100 -0.080 0.000 1.137 97 T CB -1.096 67.770 68.868 -0.002 0.000 0.860 97 T HN 0.886 nan 8.240 nan 0.000 0.468 98 G N 0.646 109.413 108.800 -0.056 0.000 2.448 98 G HA2 -0.029 3.931 3.960 0.001 0.000 0.219 98 G HA3 -0.029 3.931 3.960 0.001 0.000 0.219 98 G C 1.644 176.517 174.900 -0.044 0.000 1.127 98 G CA 0.861 45.961 45.100 -0.000 0.000 0.766 98 G HN 0.572 nan 8.290 nan 0.000 0.552 99 G N 0.658 109.401 108.800 -0.094 0.000 2.421 99 G HA2 0.116 4.076 3.960 0.001 0.000 0.217 99 G HA3 0.116 4.076 3.960 0.001 0.000 0.217 99 G C 1.701 176.431 174.900 -0.283 0.000 1.143 99 G CA 1.207 46.214 45.100 -0.155 0.000 0.784 99 G HN 0.513 nan 8.290 nan 0.000 0.541 100 G N 0.550 109.113 108.800 -0.395 0.000 2.402 100 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 100 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 100 G C 1.502 176.255 174.900 -0.245 0.000 1.162 100 G CA 1.133 45.735 45.100 -0.831 0.000 0.777 100 G HN 0.533 nan 8.290 nan 0.000 0.539 101 E N 0.106 120.303 120.200 -0.005 0.000 2.077 101 E HA -0.117 4.233 4.350 0.001 0.000 0.193 101 E C 2.570 179.182 176.600 0.020 0.000 0.989 101 E CA 1.161 57.639 56.400 0.131 0.000 0.800 101 E CB -0.133 29.669 29.700 0.169 0.000 0.746 101 E HN 0.230 nan 8.360 nan 0.000 0.452 102 V N 1.380 121.188 119.914 -0.177 0.000 2.287 102 V HA -0.301 3.819 4.120 0.001 0.000 0.248 102 V C 2.518 178.557 176.094 -0.092 0.000 1.053 102 V CA 1.911 64.060 62.300 -0.251 0.000 1.027 102 V CB -0.845 30.778 31.823 -0.334 0.000 0.646 102 V HN 0.487 nan 8.190 nan 0.000 0.447 103 A N -0.060 122.697 122.820 -0.106 0.000 1.883 103 A HA -0.295 4.026 4.320 0.001 0.000 0.217 103 A C 2.363 179.967 177.584 0.034 0.000 1.186 103 A CA 2.307 54.312 52.037 -0.054 0.000 0.624 103 A CB -0.584 18.356 19.000 -0.101 0.000 0.822 103 A HN 0.499 nan 8.150 nan 0.000 0.444 104 R N -2.125 118.450 120.500 0.126 0.000 2.096 104 R HA -0.168 4.172 4.340 0.001 0.000 0.235 104 R C 2.071 178.427 176.300 0.094 0.000 1.127 104 R CA 1.838 58.034 56.100 0.161 0.000 0.968 104 R CB -0.525 29.929 30.300 0.256 0.000 0.861 104 R HN 0.643 nan 8.270 nan 0.000 0.440 105 Y N 0.242 120.529 120.300 -0.022 0.000 2.133 105 Y HA -0.167 4.383 4.550 0.001 0.000 0.287 105 Y C 1.888 177.719 175.900 -0.116 0.000 1.134 105 Y CA 1.696 59.753 58.100 -0.072 0.000 1.133 105 Y CB -0.523 37.866 38.460 -0.119 0.000 0.987 105 Y HN -0.145 nan 8.280 nan 0.000 0.502 106 V N 0.965 120.695 119.914 -0.306 0.000 2.392 106 V HA -0.339 3.781 4.120 0.001 0.000 0.249 106 V C 2.724 178.648 176.094 -0.283 0.000 1.059 106 V CA 1.846 63.913 62.300 -0.388 0.000 1.051 106 V CB -1.720 29.996 31.823 -0.178 0.000 0.658 106 V HN 0.594 nan 8.190 nan 0.000 0.455 107 A N -0.134 122.588 122.820 -0.163 0.000 2.024 107 A HA -0.202 4.118 4.320 0.001 0.000 0.220 107 A C 2.288 179.794 177.584 -0.130 0.000 1.164 107 A CA 1.769 53.742 52.037 -0.107 0.000 0.643 107 A CB -0.359 18.617 19.000 -0.040 0.000 0.806 107 A HN 0.586 nan 8.150 nan 0.000 0.451 108 R N -1.092 119.299 120.500 -0.182 0.000 2.397 108 R HA 0.381 4.721 4.340 0.001 0.000 0.241 108 R C 0.577 176.735 176.300 -0.237 0.000 0.914 108 R CA 0.298 56.303 56.100 -0.158 0.000 1.071 108 R CB 0.218 30.462 30.300 -0.094 0.000 1.116 108 R HN 0.401 nan 8.270 nan 0.000 0.524 109 A N 1.939 124.512 122.820 -0.411 0.000 2.483 109 A HA 0.056 4.376 4.320 0.001 0.000 0.238 109 A C 0.040 177.496 177.584 -0.214 0.000 1.070 109 A CA -0.120 51.639 52.037 -0.463 0.000 0.770 109 A CB 0.252 18.829 19.000 -0.704 0.000 1.008 109 A HN 0.228 nan 8.150 nan 0.000 0.497 110 E N 1.464 121.584 120.200 -0.134 0.000 2.408 110 E HA 0.230 4.581 4.350 0.001 0.000 0.259 110 E C -2.290 174.272 176.600 -0.064 0.000 1.110 110 E CA -1.370 54.988 56.400 -0.070 0.000 0.929 110 E CB -0.244 29.438 29.700 -0.031 0.000 0.971 110 E HN 0.427 nan 8.360 nan 0.000 0.438 111 P HA 0.001 nan 4.420 nan 0.000 0.264 111 P C 0.508 177.795 177.300 -0.022 0.000 1.193 111 P CA 0.902 63.981 63.100 -0.035 0.000 0.763 111 P CB 0.511 32.196 31.700 -0.026 0.000 0.810 112 G N 3.002 111.791 108.800 -0.019 0.000 2.199 112 G HA2 -0.285 3.675 3.960 0.001 0.000 0.254 112 G HA3 -0.285 3.675 3.960 0.001 0.000 0.254 112 G C 1.399 176.305 174.900 0.009 0.000 0.982 112 G CA -0.197 44.901 45.100 -0.005 0.000 0.632 112 G HN 0.473 nan 8.290 nan 0.000 0.529 113 R N -0.280 120.225 120.500 0.009 0.000 2.075 113 R HA 0.199 4.539 4.340 0.001 0.000 0.226 113 R C 0.948 177.302 176.300 0.089 0.000 1.114 113 R CA 1.322 57.454 56.100 0.054 0.000 0.972 113 R CB -0.094 30.240 30.300 0.057 0.000 0.869 113 R HN 0.418 nan 8.270 nan 0.000 0.437 114 V N 0.275 120.216 119.914 0.044 0.000 2.459 114 V HA 0.342 4.463 4.120 0.001 0.000 0.295 114 V C 0.664 176.786 176.094 0.045 0.000 1.029 114 V CA -0.226 62.123 62.300 0.082 0.000 0.874 114 V CB 1.621 33.453 31.823 0.015 0.000 0.985 114 V HN 0.178 nan 8.190 nan 0.000 0.438 115 A N 4.544 127.397 122.820 0.055 0.000 1.942 115 A HA 0.418 4.738 4.320 0.001 0.000 0.209 115 A C 0.784 178.381 177.584 0.022 0.000 1.214 115 A CA 0.673 52.722 52.037 0.020 0.000 0.686 115 A CB 0.296 19.295 19.000 -0.001 0.000 0.871 115 A HN 0.721 nan 8.150 nan 0.000 0.460 116 K N -2.471 117.961 120.400 0.053 0.000 2.548 116 K HA 0.703 5.023 4.320 0.001 0.000 0.282 116 K C -1.285 175.407 176.600 0.153 0.000 1.006 116 K CA -0.173 56.176 56.287 0.102 0.000 0.892 116 K CB 2.297 34.839 32.500 0.070 0.000 1.499 116 K HN 0.354 nan 8.250 nan 0.000 0.433 117 A N 0.594 123.536 122.820 0.204 0.000 2.515 117 A HA 0.820 5.140 4.320 0.001 0.000 0.296 117 A C -1.569 176.065 177.584 0.083 0.000 1.094 117 A CA -0.686 51.425 52.037 0.123 0.000 0.718 117 A CB 1.669 20.701 19.000 0.055 0.000 1.307 117 A HN 0.263 nan 8.150 nan 0.000 0.408 118 V N 1.320 121.228 119.914 -0.010 0.000 2.623 118 V HA 0.413 4.534 4.120 0.001 0.000 0.304 118 V C -0.927 175.136 176.094 -0.051 0.000 1.054 118 V CA -0.196 62.051 62.300 -0.089 0.000 0.882 118 V CB 1.497 33.280 31.823 -0.066 0.000 1.002 118 V HN 0.710 nan 8.190 nan 0.000 0.424 119 L N 5.385 126.573 121.223 -0.058 0.000 2.283 119 L HA 0.592 4.932 4.340 0.001 0.000 0.281 119 L C -0.602 176.270 176.870 0.003 0.000 1.033 119 L CA -0.624 54.195 54.840 -0.035 0.000 0.848 119 L CB 1.499 43.523 42.059 -0.058 0.000 1.226 119 L HN 0.369 nan 8.230 nan 0.000 0.429 120 V N 1.744 121.682 119.914 0.040 0.000 2.370 120 V HA 0.203 4.323 4.120 0.001 0.000 0.279 120 V C 0.726 176.774 176.094 -0.077 0.000 1.029 120 V CA -0.451 61.878 62.300 0.050 0.000 0.870 120 V CB 1.290 33.212 31.823 0.165 0.000 0.984 120 V HN 0.945 nan 8.190 nan 0.000 0.451 121 S N 2.203 117.732 115.700 -0.284 0.000 3.549 121 S HA -0.186 4.284 4.470 0.001 0.000 0.366 121 S C 0.508 174.892 174.600 -0.361 0.000 1.012 121 S CA 0.627 58.387 58.200 -0.732 0.000 1.141 121 S CB -1.155 61.695 63.200 -0.583 0.000 0.910 121 S HN 1.470 nan 8.310 nan 0.000 0.471 122 A N 0.655 123.399 122.820 -0.126 0.000 2.286 122 A HA 0.736 5.056 4.320 0.001 0.000 0.286 122 A C 1.503 179.087 177.584 -0.000 0.000 1.097 122 A CA -0.213 51.772 52.037 -0.085 0.000 0.821 122 A CB 0.622 19.563 19.000 -0.098 0.000 1.076 122 A HN 1.233 nan 8.150 nan 0.000 0.490 123 V N -1.954 117.917 119.914 -0.071 0.000 2.667 123 V HA 0.055 4.175 4.120 0.001 0.000 0.252 123 V C -1.675 174.427 176.094 0.014 0.000 1.065 123 V CA 0.179 62.484 62.300 0.010 0.000 1.083 123 V CB -1.968 29.905 31.823 0.082 0.000 0.692 123 V HN 0.587 nan 8.190 nan 0.000 0.468 124 P HA 0.171 nan 4.420 nan 0.000 0.268 124 P C -2.154 175.166 177.300 0.034 0.000 1.208 124 P CA -0.962 62.134 63.100 -0.006 0.000 0.777 124 P CB 0.030 31.646 31.700 -0.139 0.000 0.875 125 P HA 0.022 nan 4.420 nan 0.000 0.219 125 P C -0.111 177.334 177.300 0.243 0.000 1.154 125 P CA 0.981 64.171 63.100 0.150 0.000 0.826 125 P CB 0.539 32.288 31.700 0.080 0.000 0.795 126 V N -0.779 119.230 119.914 0.158 0.000 2.882 126 V HA 0.217 4.338 4.120 0.001 0.000 0.295 126 V C 0.502 176.657 176.094 0.101 0.000 1.273 126 V CA -0.460 61.923 62.300 0.138 0.000 0.949 126 V CB 1.652 33.509 31.823 0.057 0.000 1.071 126 V HN -0.184 nan 8.190 nan 0.000 0.432 127 M N 4.320 123.982 119.600 0.104 0.000 2.325 127 M HA 0.185 4.665 4.480 0.001 0.000 0.265 127 M C 0.864 177.243 176.300 0.131 0.000 1.094 127 M CA 1.084 56.461 55.300 0.128 0.000 1.161 127 M CB 0.292 33.000 32.600 0.180 0.000 1.358 127 M HN 0.485 nan 8.290 nan 0.000 0.446 128 V N 2.775 122.726 119.914 0.061 0.000 2.740 128 V HA 0.008 4.128 4.120 0.001 0.000 0.303 128 V C 0.410 176.550 176.094 0.075 0.000 1.054 128 V CA -0.063 62.302 62.300 0.107 0.000 1.106 128 V CB 0.602 32.425 31.823 -0.000 0.000 0.957 128 V HN 0.213 nan 8.190 nan 0.000 0.486 129 K N 4.301 124.752 120.400 0.085 0.000 2.355 129 K HA 0.387 4.707 4.320 0.001 0.000 0.270 129 K C 0.011 176.624 176.600 0.022 0.000 1.003 129 K CA 0.620 56.933 56.287 0.043 0.000 0.957 129 K CB 0.593 33.112 32.500 0.031 0.000 0.939 129 K HN 1.050 nan 8.250 nan 0.000 0.482 130 S N 1.169 116.876 115.700 0.011 0.000 2.694 130 S HA 0.087 4.557 4.470 0.001 0.000 0.273 130 S C -0.035 174.564 174.600 -0.001 0.000 1.180 130 S CA -0.120 58.081 58.200 0.001 0.000 0.864 130 S CB 0.374 63.571 63.200 -0.005 0.000 1.198 130 S HN 0.703 nan 8.310 nan 0.000 0.499 131 D N 0.861 121.258 120.400 -0.005 0.000 2.149 131 D HA 0.030 4.671 4.640 0.001 0.000 0.201 131 D C 1.549 177.846 176.300 -0.006 0.000 0.972 131 D CA 1.694 55.691 54.000 -0.006 0.000 0.835 131 D CB -0.732 40.063 40.800 -0.008 0.000 0.966 131 D HN 0.547 nan 8.370 nan 0.000 0.476 132 T N -1.042 113.508 114.554 -0.007 0.000 3.023 132 T HA -0.062 4.288 4.350 0.001 0.000 0.266 132 T C 0.720 175.418 174.700 -0.003 0.000 1.093 132 T CA 0.808 62.904 62.100 -0.007 0.000 1.129 132 T CB -0.273 68.589 68.868 -0.010 0.000 0.899 132 T HN 0.115 nan 8.240 nan 0.000 0.491 133 N N 1.353 120.053 118.700 0.001 0.000 2.750 133 N HA 0.242 4.983 4.740 0.001 0.000 0.253 133 N C -2.402 173.113 175.510 0.008 0.000 1.408 133 N CA -2.234 50.819 53.050 0.006 0.000 0.780 133 N CB 1.355 39.849 38.487 0.012 0.000 1.191 133 N HN -0.122 nan 8.380 nan 0.000 0.511 134 P HA -0.024 nan 4.420 nan 0.000 0.222 134 P C -0.180 177.123 177.300 0.006 0.000 1.147 134 P CA 1.082 64.184 63.100 0.004 0.000 0.790 134 P CB 0.422 32.122 31.700 0.001 0.000 0.780 135 D N -0.555 119.850 120.400 0.008 0.000 2.340 135 D HA 0.122 4.762 4.640 0.001 0.000 0.217 135 D C 1.389 177.702 176.300 0.020 0.000 1.081 135 D CA 0.164 54.170 54.000 0.010 0.000 0.842 135 D CB 0.074 40.877 40.800 0.005 0.000 0.934 135 D HN 0.105 nan 8.370 nan 0.000 0.511 136 G N 0.299 109.117 108.800 0.029 0.000 2.611 136 G HA2 0.395 4.356 3.960 0.001 0.000 0.273 136 G HA3 0.395 4.356 3.960 0.001 0.000 0.273 136 G C 0.050 174.983 174.900 0.056 0.000 1.305 136 G CA -0.512 44.621 45.100 0.057 0.000 1.010 136 G HN 0.092 nan 8.290 nan 0.000 0.509 137 L N 1.690 122.972 121.223 0.098 0.000 2.334 137 L HA 0.319 4.660 4.340 0.001 0.000 0.277 137 L C -1.674 175.220 176.870 0.041 0.000 1.075 137 L CA -1.797 53.060 54.840 0.028 0.000 0.804 137 L CB 1.894 43.934 42.059 -0.030 0.000 1.174 137 L HN 0.339 nan 8.230 nan 0.000 0.438 138 P HA -0.014 nan 4.420 nan 0.000 0.272 138 P C 0.837 178.120 177.300 -0.028 0.000 1.223 138 P CA -0.287 62.791 63.100 -0.035 0.000 0.784 138 P CB 1.115 32.772 31.700 -0.072 0.000 0.923 139 L N 1.472 122.722 121.223 0.045 0.000 2.129 139 L HA -0.217 4.123 4.340 0.001 0.000 0.212 139 L C 2.344 179.205 176.870 -0.015 0.000 1.087 139 L CA 1.835 56.735 54.840 0.100 0.000 0.757 139 L CB -0.481 41.608 42.059 0.050 0.000 0.896 139 L HN 0.478 nan 8.230 nan 0.000 0.434 140 E N -0.502 119.642 120.200 -0.093 0.000 2.130 140 E HA -0.216 4.134 4.350 0.001 0.000 0.196 140 E C 2.151 178.587 176.600 -0.273 0.000 0.998 140 E CA 1.441 57.758 56.400 -0.138 0.000 0.806 140 E CB -0.950 28.683 29.700 -0.112 0.000 0.738 140 E HN 0.385 nan 8.360 nan 0.000 0.459 141 V N 0.953 120.588 119.914 -0.466 0.000 2.287 141 V HA -0.265 3.856 4.120 0.001 0.000 0.248 141 V C 2.268 177.760 176.094 -1.004 0.000 1.053 141 V CA 2.152 63.968 62.300 -0.806 0.000 1.027 141 V CB -0.737 30.414 31.823 -1.120 0.000 0.646 141 V HN 0.105 nan 8.190 nan 0.000 0.447 142 F N 0.082 119.771 119.950 -0.435 0.000 2.293 142 F HA -0.024 4.503 4.527 0.001 0.000 0.297 142 F C 2.215 177.874 175.800 -0.235 0.000 1.089 142 F CA 0.864 58.639 58.000 -0.375 0.000 1.377 142 F CB -0.756 38.080 39.000 -0.272 0.000 1.051 142 F HN 0.181 nan 8.300 nan 0.000 0.511 143 D N 0.560 120.922 120.400 -0.063 0.000 2.144 143 D HA -0.147 4.494 4.640 0.001 0.000 0.199 143 D C 1.991 178.258 176.300 -0.056 0.000 0.984 143 D CA 1.206 55.176 54.000 -0.050 0.000 0.834 143 D CB -0.338 40.437 40.800 -0.041 0.000 0.955 143 D HN 0.398 nan 8.370 nan 0.000 0.465 144 E N -0.258 119.873 120.200 -0.114 0.000 2.072 144 E HA -0.131 4.220 4.350 0.001 0.000 0.191 144 E C 1.985 178.615 176.600 0.050 0.000 0.985 144 E CA 0.512 56.879 56.400 -0.055 0.000 0.801 144 E CB -0.110 29.543 29.700 -0.078 0.000 0.750 144 E HN 0.203 nan 8.360 nan 0.000 0.452 145 F N 1.261 121.196 119.950 -0.024 0.000 2.102 145 F HA -0.114 4.413 4.527 0.001 0.000 0.298 145 F C 2.351 178.050 175.800 -0.168 0.000 1.105 145 F CA 1.059 59.046 58.000 -0.021 0.000 1.239 145 F CB -0.824 38.317 39.000 0.235 0.000 0.991 145 F HN -0.077 nan 8.300 nan 0.000 0.474 146 R N -0.045 120.498 120.500 0.072 0.000 2.080 146 R HA -0.159 4.181 4.340 0.001 0.000 0.236 146 R C 2.433 178.778 176.300 0.075 0.000 1.137 146 R CA 1.520 57.572 56.100 -0.079 0.000 0.943 146 R CB -0.793 29.351 30.300 -0.260 0.000 0.846 146 R HN 0.257 nan 8.270 nan 0.000 0.431 147 A N 0.864 123.707 122.820 0.039 0.000 1.902 147 A HA -0.143 4.177 4.320 0.001 0.000 0.217 147 A C 2.326 179.886 177.584 -0.040 0.000 1.181 147 A CA 1.816 53.876 52.037 0.037 0.000 0.623 147 A CB -0.695 18.315 19.000 0.017 0.000 0.818 147 A HN 0.450 nan 8.150 nan 0.000 0.443 148 A N -0.569 122.141 122.820 -0.184 0.000 1.930 148 A HA -0.002 4.318 4.320 0.001 0.000 0.217 148 A C 2.210 179.583 177.584 -0.352 0.000 1.175 148 A CA 1.425 53.276 52.037 -0.310 0.000 0.627 148 A CB -0.571 18.096 19.000 -0.554 0.000 0.815 148 A HN 0.601 nan 8.150 nan 0.000 0.443 149 L N -0.663 120.296 121.223 -0.439 0.000 2.017 149 L HA -0.133 4.208 4.340 0.001 0.000 0.208 149 L C 2.774 179.675 176.870 0.052 0.000 1.073 149 L CA 1.551 56.345 54.840 -0.077 0.000 0.745 149 L CB -0.336 41.850 42.059 0.213 0.000 0.894 149 L HN 0.369 nan 8.230 nan 0.000 0.432 150 A N -0.477 122.413 122.820 0.117 0.000 1.969 150 A HA -0.096 4.225 4.320 0.001 0.000 0.218 150 A C 2.354 179.951 177.584 0.021 0.000 1.169 150 A CA 1.496 53.580 52.037 0.078 0.000 0.635 150 A CB -0.744 18.315 19.000 0.098 0.000 0.810 150 A HN 0.589 nan 8.150 nan 0.000 0.445 151 A N -0.946 121.884 122.820 0.016 0.000 1.872 151 A HA 0.039 4.359 4.320 0.001 0.000 0.214 151 A C 1.097 178.693 177.584 0.021 0.000 1.187 151 A CA 1.476 53.522 52.037 0.015 0.000 0.614 151 A CB -0.096 18.915 19.000 0.018 0.000 0.826 151 A HN 0.472 nan 8.150 nan 0.000 0.442 152 N N -1.602 117.116 118.700 0.030 0.000 2.827 152 N HA 0.126 4.866 4.740 0.001 0.000 0.240 152 N C 0.153 175.698 175.510 0.058 0.000 1.352 152 N CA -0.276 52.803 53.050 0.049 0.000 0.760 152 N CB 0.683 39.216 38.487 0.077 0.000 1.426 152 N HN 0.310 nan 8.380 nan 0.000 0.561 153 R N 1.934 122.419 120.500 -0.024 0.000 2.081 153 R HA -0.029 4.311 4.340 0.001 0.000 0.235 153 R C 1.683 177.883 176.300 -0.166 0.000 1.131 153 R CA 2.040 58.031 56.100 -0.182 0.000 0.960 153 R CB 0.032 30.139 30.300 -0.322 0.000 0.856 153 R HN 0.500 nan 8.270 nan 0.000 0.436 154 A N 0.342 123.162 122.820 0.001 0.000 1.908 154 A HA -0.257 4.063 4.320 0.001 0.000 0.218 154 A C 2.055 179.888 177.584 0.414 0.000 1.181 154 A CA 1.744 53.928 52.037 0.244 0.000 0.627 154 A CB -0.535 18.637 19.000 0.288 0.000 0.818 154 A HN 0.424 nan 8.150 nan 0.000 0.445 155 Q N -1.615 118.347 119.800 0.268 0.000 2.096 155 Q HA -0.040 4.300 4.340 0.001 0.000 0.197 155 Q C 1.681 177.870 176.000 0.316 0.000 0.964 155 Q CA 1.534 57.490 55.803 0.254 0.000 0.838 155 Q CB -0.511 28.336 28.738 0.182 0.000 0.906 155 Q HN 0.566 nan 8.270 nan 0.000 0.444 156 F N -0.441 119.609 119.950 0.168 0.000 2.216 156 F HA -0.182 4.346 4.527 0.001 0.000 0.300 156 F C 1.117 177.148 175.800 0.385 0.000 1.085 156 F CA 1.189 59.321 58.000 0.220 0.000 1.326 156 F CB -0.238 38.882 39.000 0.199 0.000 1.027 156 F HN 0.150 nan 8.300 nan 0.000 0.497 157 Y N -0.126 120.280 120.300 0.177 0.000 2.583 157 Y HA 0.023 4.573 4.550 0.001 0.000 0.293 157 Y C 2.227 178.279 175.900 0.253 0.000 1.157 157 Y CA 0.149 58.373 58.100 0.205 0.000 1.315 157 Y CB -0.878 37.722 38.460 0.234 0.000 1.021 157 Y HN 0.170 nan 8.280 nan 0.000 0.536 158 I N -0.878 119.902 120.570 0.350 0.000 2.628 158 I HA -0.149 4.022 4.170 0.001 0.000 0.255 158 I C 1.667 177.758 176.117 -0.044 0.000 1.119 158 I CA 0.612 61.988 61.300 0.128 0.000 1.448 158 I CB -0.009 38.026 38.000 0.059 0.000 1.133 158 I HN -0.075 nan 8.210 nan 0.000 0.438 159 D N 0.832 121.218 120.400 -0.024 0.000 2.117 159 D HA -0.135 4.506 4.640 0.001 0.000 0.197 159 D C 2.349 178.521 176.300 -0.213 0.000 0.987 159 D CA 1.136 55.102 54.000 -0.055 0.000 0.829 159 D CB -0.302 40.537 40.800 0.066 0.000 0.961 159 D HN 0.105 nan 8.370 nan 0.000 0.460 160 V N 2.119 121.754 119.914 -0.466 0.000 2.261 160 V HA -0.157 3.963 4.120 0.001 0.000 0.246 160 V C -0.669 174.992 176.094 -0.721 0.000 1.047 160 V CA 1.869 63.784 62.300 -0.641 0.000 1.015 160 V CB -1.500 29.767 31.823 -0.925 0.000 0.642 160 V HN 0.207 nan 8.190 nan 0.000 0.446 161 P HA -0.040 nan 4.420 nan 0.000 0.223 161 P C 1.709 178.871 177.300 -0.231 0.000 1.151 161 P CA 1.273 63.843 63.100 -0.884 0.000 0.787 161 P CB 0.032 31.155 31.700 -0.962 0.000 0.788 162 S N -0.796 114.816 115.700 -0.148 0.000 2.436 162 S HA 0.080 4.551 4.470 0.001 0.000 0.228 162 S C 1.810 176.449 174.600 0.065 0.000 1.014 162 S CA 1.291 59.518 58.200 0.045 0.000 0.950 162 S CB -0.500 62.710 63.200 0.016 0.000 0.784 162 S HN 0.314 nan 8.310 nan 0.000 0.504 163 G N 1.771 110.556 108.800 -0.025 0.000 2.529 163 G HA2 0.142 4.102 3.960 0.001 0.000 0.220 163 G HA3 0.142 4.102 3.960 0.001 0.000 0.220 163 G C -1.513 173.378 174.900 -0.014 0.000 1.976 163 G CA 0.071 45.177 45.100 0.011 0.000 0.789 163 G HN 0.292 nan 8.290 nan 0.000 0.695 164 P HA 0.022 nan 4.420 nan 0.000 0.218 164 P C 1.608 178.854 177.300 -0.090 0.000 1.152 164 P CA 0.558 63.637 63.100 -0.034 0.000 0.826 164 P CB 0.005 31.707 31.700 0.004 0.000 0.790 165 F N -0.239 119.501 119.950 -0.350 0.000 2.095 165 F HA -0.191 4.337 4.527 0.001 0.000 0.298 165 F C 1.685 177.169 175.800 -0.528 0.000 1.104 165 F CA 1.795 59.510 58.000 -0.475 0.000 1.232 165 F CB -0.410 38.098 39.000 -0.819 0.000 0.987 165 F HN -0.178 nan 8.300 nan 0.000 0.475 166 Y N -0.616 119.546 120.300 -0.230 0.000 2.467 166 Y HA 0.345 4.895 4.550 0.001 0.000 0.250 166 Y C 1.511 177.134 175.900 -0.462 0.000 1.155 166 Y CA -0.089 57.710 58.100 -0.503 0.000 1.249 166 Y CB 0.232 37.958 38.460 -1.224 0.000 1.146 166 Y HN 0.095 nan 8.280 nan 0.000 0.524 167 G N -0.055 108.666 108.800 -0.131 0.000 2.176 167 G HA2 -0.318 3.642 3.960 0.001 0.000 0.252 167 G HA3 -0.318 3.642 3.960 0.001 0.000 0.252 167 G C 0.507 175.503 174.900 0.160 0.000 1.024 167 G CA 0.368 45.482 45.100 0.022 0.000 0.755 167 G HN 0.276 nan 8.290 nan 0.000 0.507 168 F N 1.171 121.187 119.950 0.110 0.000 2.748 168 F HA 0.094 4.621 4.527 0.001 0.000 0.299 168 F C 2.036 177.863 175.800 0.044 0.000 1.154 168 F CA 0.500 58.542 58.000 0.070 0.000 1.446 168 F CB -0.265 38.773 39.000 0.063 0.000 1.112 168 F HN 0.476 nan 8.300 nan 0.000 0.584 169 N N 0.084 118.905 118.700 0.202 0.000 2.398 169 N HA -0.067 4.673 4.740 0.001 0.000 0.188 169 N C 0.182 175.752 175.510 0.100 0.000 1.122 169 N CA 0.178 53.302 53.050 0.123 0.000 0.866 169 N CB -0.173 38.366 38.487 0.086 0.000 0.970 169 N HN -0.093 nan 8.380 nan 0.000 0.462 170 R N 1.431 122.000 120.500 0.115 0.000 2.297 170 R HA 0.160 4.500 4.340 0.001 0.000 0.308 170 R C -0.057 176.291 176.300 0.080 0.000 1.029 170 R CA -0.535 55.618 56.100 0.089 0.000 0.929 170 R CB 0.688 31.044 30.300 0.094 0.000 1.046 170 R HN 0.423 nan 8.270 nan 0.000 0.461 171 E N 0.533 120.767 120.200 0.056 0.000 2.452 171 E HA 0.092 4.442 4.350 0.001 0.000 0.261 171 E C 0.699 177.326 176.600 0.046 0.000 0.987 171 E CA 1.230 57.656 56.400 0.044 0.000 0.926 171 E CB 0.236 29.955 29.700 0.032 0.000 0.934 171 E HN 0.768 nan 8.360 nan 0.000 0.452 172 G N 2.382 111.205 108.800 0.037 0.000 2.199 172 G HA2 -0.325 3.635 3.960 0.001 0.000 0.254 172 G HA3 -0.325 3.635 3.960 0.001 0.000 0.254 172 G C 0.333 175.261 174.900 0.047 0.000 0.982 172 G CA 0.093 45.214 45.100 0.035 0.000 0.632 172 G HN 0.929 nan 8.290 nan 0.000 0.529 173 A N 0.210 123.074 122.820 0.073 0.000 2.445 173 A HA 0.609 4.929 4.320 0.001 0.000 0.242 173 A C 0.739 178.341 177.584 0.029 0.000 1.075 173 A CA 1.193 53.295 52.037 0.107 0.000 0.777 173 A CB 0.314 19.443 19.000 0.216 0.000 1.013 173 A HN 0.774 nan 8.150 nan 0.000 0.493 174 T N 2.497 117.060 114.554 0.015 0.000 2.723 174 T HA 0.370 4.721 4.350 0.001 0.000 0.297 174 T C 0.059 174.601 174.700 -0.263 0.000 0.925 174 T CA -0.128 61.917 62.100 -0.090 0.000 1.030 174 T CB 0.183 69.009 68.868 -0.071 0.000 0.905 174 T HN 0.394 nan 8.240 nan 0.000 0.502 175 V N 3.784 123.419 119.914 -0.465 0.000 2.583 175 V HA 0.357 4.477 4.120 0.001 0.000 0.287 175 V C 0.591 176.259 176.094 -0.710 0.000 1.051 175 V CA -0.360 61.317 62.300 -1.038 0.000 1.010 175 V CB 1.657 33.011 31.823 -0.782 0.000 0.988 175 V HN 0.864 nan 8.190 nan 0.000 0.478 176 S N 3.139 118.360 115.700 -0.797 0.000 2.520 176 S HA 0.263 4.733 4.470 0.001 0.000 0.324 176 S C 0.626 175.098 174.600 -0.214 0.000 1.069 176 S CA -0.592 57.418 58.200 -0.316 0.000 1.121 176 S CB 1.409 64.522 63.200 -0.145 0.000 0.971 176 S HN 0.763 nan 8.310 nan 0.000 0.463 177 Q N 4.631 124.330 119.800 -0.167 0.000 2.170 177 Q HA 0.028 4.368 4.340 0.001 0.000 0.203 177 Q C 1.877 177.858 176.000 -0.032 0.000 0.976 177 Q CA 2.405 58.154 55.803 -0.090 0.000 0.858 177 Q CB -0.795 27.889 28.738 -0.090 0.000 0.907 177 Q HN 0.902 nan 8.270 nan 0.000 0.433 178 G N 0.130 108.905 108.800 -0.040 0.000 2.422 178 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 178 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 178 G C 1.298 176.223 174.900 0.042 0.000 1.146 178 G CA 0.776 45.870 45.100 -0.010 0.000 0.769 178 G HN 0.385 nan 8.290 nan 0.000 0.547 179 L N 0.002 121.231 121.223 0.010 0.000 2.046 179 L HA -0.010 4.330 4.340 0.001 0.000 0.208 179 L C 2.850 179.806 176.870 0.144 0.000 1.077 179 L CA 0.694 55.526 54.840 -0.013 0.000 0.747 179 L CB -0.350 41.513 42.059 -0.326 0.000 0.896 179 L HN 0.216 nan 8.230 nan 0.000 0.432 180 I N -0.128 120.547 120.570 0.174 0.000 2.179 180 I HA -0.294 3.877 4.170 0.001 0.000 0.242 180 I C 2.099 178.351 176.117 0.226 0.000 1.088 180 I CA 1.302 62.727 61.300 0.208 0.000 1.357 180 I CB -0.389 37.697 38.000 0.143 0.000 1.051 180 I HN 0.253 nan 8.210 nan 0.000 0.409 181 D N -0.423 120.077 120.400 0.166 0.000 2.117 181 D HA -0.216 4.425 4.640 0.001 0.000 0.198 181 D C 2.034 178.538 176.300 0.340 0.000 0.982 181 D CA 1.284 55.397 54.000 0.187 0.000 0.828 181 D CB -0.462 40.389 40.800 0.085 0.000 0.967 181 D HN 0.443 nan 8.370 nan 0.000 0.464 182 H N -1.704 117.464 119.070 0.163 0.000 2.389 182 H HA -0.126 4.430 4.556 0.001 0.000 0.299 182 H C 2.032 177.446 175.328 0.142 0.000 1.081 182 H CA 0.882 57.005 56.048 0.125 0.000 1.345 182 H CB 0.008 29.802 29.762 0.053 0.000 1.393 182 H HN 0.227 nan 8.280 nan 0.000 0.520 183 W N 0.629 121.908 121.300 -0.035 0.000 2.355 183 W HA -0.247 4.414 4.660 0.001 0.000 0.309 183 W C 2.299 178.687 176.519 -0.219 0.000 1.206 183 W CA 1.566 58.768 57.345 -0.239 0.000 1.284 183 W CB -0.645 28.683 29.460 -0.220 0.000 1.145 183 W HN 0.334 nan 8.180 nan 0.000 0.502 184 W N 0.652 122.116 121.300 0.274 0.000 2.355 184 W HA -0.261 4.399 4.660 0.001 0.000 0.309 184 W C 2.268 178.826 176.519 0.066 0.000 1.206 184 W CA 2.271 59.750 57.345 0.223 0.000 1.284 184 W CB -0.937 28.638 29.460 0.192 0.000 1.145 184 W HN -0.034 nan 8.180 nan 0.000 0.502 185 L N 1.188 122.580 121.223 0.282 0.000 2.012 185 L HA -0.247 4.093 4.340 0.001 0.000 0.210 185 L C 2.438 179.181 176.870 -0.212 0.000 1.073 185 L CA 2.362 57.227 54.840 0.043 0.000 0.748 185 L CB -1.234 40.971 42.059 0.244 0.000 0.891 185 L HN 0.154 nan 8.230 nan 0.000 0.431 186 Q N -0.732 118.886 119.800 -0.303 0.000 2.084 186 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 186 Q C 2.119 177.839 176.000 -0.467 0.000 0.978 186 Q CA 1.346 56.891 55.803 -0.431 0.000 0.844 186 Q CB -0.586 27.770 28.738 -0.638 0.000 0.898 186 Q HN 0.714 nan 8.270 nan 0.000 0.426 187 G N 0.764 109.189 108.800 -0.624 0.000 2.446 187 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 187 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 187 G C 1.346 176.178 174.900 -0.113 0.000 1.168 187 G CA 0.774 45.507 45.100 -0.612 0.000 0.771 187 G HN 0.148 nan 8.290 nan 0.000 0.551 188 M N 0.505 119.914 119.600 -0.319 0.000 2.229 188 M HA 0.129 4.609 4.480 0.001 0.000 0.264 188 M C 2.568 178.712 176.300 -0.259 0.000 1.063 188 M CA 0.681 55.757 55.300 -0.373 0.000 1.114 188 M CB -0.894 31.203 32.600 -0.839 0.000 1.387 188 M HN 0.210 nan 8.290 nan 0.000 0.420 189 M N -0.582 118.876 119.600 -0.237 0.000 2.213 189 M HA -0.010 4.471 4.480 0.001 0.000 0.263 189 M C 1.308 177.504 176.300 -0.175 0.000 1.062 189 M CA 0.742 55.933 55.300 -0.182 0.000 1.105 189 M CB -1.476 31.021 32.600 -0.171 0.000 1.385 189 M HN 0.205 nan 8.290 nan 0.000 0.417 190 G N -0.042 108.653 108.800 -0.175 0.000 2.616 190 G HA2 0.486 4.446 3.960 0.001 0.000 0.268 190 G HA3 0.486 4.446 3.960 0.001 0.000 0.268 190 G C -0.580 174.006 174.900 -0.523 0.000 1.213 190 G CA -0.294 44.617 45.100 -0.314 0.000 0.926 190 G HN 0.442 nan 8.290 nan 0.000 0.523 191 A N -0.539 121.882 122.820 -0.664 0.000 2.363 191 A HA 0.594 4.914 4.320 0.001 0.000 0.270 191 A C 1.558 178.813 177.584 -0.549 0.000 1.121 191 A CA 0.449 52.200 52.037 -0.476 0.000 0.800 191 A CB 0.776 19.605 19.000 -0.285 0.000 1.052 191 A HN 1.573 nan 8.150 nan 0.000 0.493 192 A N 2.658 125.315 122.820 -0.272 0.000 1.908 192 A HA -0.203 4.117 4.320 0.001 0.000 0.218 192 A C 1.917 179.479 177.584 -0.037 0.000 1.181 192 A CA 2.042 54.008 52.037 -0.118 0.000 0.627 192 A CB -0.706 18.245 19.000 -0.082 0.000 0.818 192 A HN 0.999 nan 8.150 nan 0.000 0.445 193 N N 0.842 119.481 118.700 -0.102 0.000 2.142 193 N HA -0.029 4.712 4.740 0.001 0.000 0.186 193 N C 1.723 177.155 175.510 -0.131 0.000 1.023 193 N CA 1.923 54.931 53.050 -0.070 0.000 0.852 193 N CB -0.971 37.471 38.487 -0.075 0.000 0.998 193 N HN 0.362 nan 8.380 nan 0.000 0.424 194 A N 1.068 123.680 122.820 -0.346 0.000 1.902 194 A HA -0.158 4.162 4.320 0.001 0.000 0.217 194 A C 2.023 179.687 177.584 0.133 0.000 1.181 194 A CA 1.411 53.178 52.037 -0.450 0.000 0.623 194 A CB -1.297 17.491 19.000 -0.353 0.000 0.818 194 A HN 0.585 nan 8.150 nan 0.000 0.443 195 H N -3.365 115.759 119.070 0.090 0.000 2.387 195 H HA -0.189 4.368 4.556 0.001 0.000 0.299 195 H C 2.057 177.743 175.328 0.597 0.000 1.099 195 H CA 1.658 57.940 56.048 0.390 0.000 1.315 195 H CB -0.143 29.775 29.762 0.261 0.000 1.380 195 H HN 0.690 nan 8.280 nan 0.000 0.513 196 Y N 1.819 122.349 120.300 0.384 0.000 2.133 196 Y HA -0.159 4.392 4.550 0.001 0.000 0.287 196 Y C 2.220 178.246 175.900 0.210 0.000 1.134 196 Y CA 1.402 59.672 58.100 0.285 0.000 1.133 196 Y CB -0.009 38.544 38.460 0.156 0.000 0.987 196 Y HN 0.106 nan 8.280 nan 0.000 0.502 197 E N -1.193 119.227 120.200 0.367 0.000 2.204 197 E HA -0.226 4.125 4.350 0.001 0.000 0.194 197 E C 2.295 179.009 176.600 0.190 0.000 0.989 197 E CA 0.978 57.528 56.400 0.250 0.000 0.824 197 E CB -0.439 29.425 29.700 0.273 0.000 0.756 197 E HN 0.503 nan 8.360 nan 0.000 0.477 198 C N 0.662 120.159 119.300 0.328 0.000 2.419 198 C HA -0.081 4.380 4.460 0.001 0.000 0.281 198 C C 2.486 177.483 174.990 0.011 0.000 1.336 198 C CA 0.267 59.525 59.018 0.400 0.000 1.770 198 C CB -0.988 27.210 27.740 0.762 0.000 1.929 198 C HN 0.352 nan 8.230 nan 0.000 0.509 199 I N 1.392 121.808 120.570 -0.257 0.000 2.163 199 I HA -0.214 3.956 4.170 0.001 0.000 0.243 199 I C 2.821 178.372 176.117 -0.943 0.000 1.085 199 I CA 1.842 62.602 61.300 -0.900 0.000 1.347 199 I CB -0.582 37.121 38.000 -0.495 0.000 1.044 199 I HN 0.367 nan 8.210 nan 0.000 0.408 200 A N 0.634 123.172 122.820 -0.471 0.000 1.933 200 A HA -0.126 4.195 4.320 0.001 0.000 0.218 200 A C 2.553 179.948 177.584 -0.316 0.000 1.175 200 A CA 1.744 53.553 52.037 -0.380 0.000 0.628 200 A CB -0.833 18.051 19.000 -0.193 0.000 0.814 200 A HN 0.435 nan 8.150 nan 0.000 0.444 201 A N 0.014 122.731 122.820 -0.171 0.000 1.883 201 A HA -0.026 4.294 4.320 0.001 0.000 0.217 201 A C 1.997 179.611 177.584 0.049 0.000 1.186 201 A CA 1.829 53.857 52.037 -0.014 0.000 0.624 201 A CB -0.872 18.227 19.000 0.165 0.000 0.822 201 A HN 1.056 nan 8.150 nan 0.000 0.444 202 F N 0.765 120.735 119.950 0.033 0.000 2.335 202 F HA 0.058 4.585 4.527 0.001 0.000 0.296 202 F C 2.193 177.966 175.800 -0.045 0.000 1.091 202 F CA 1.296 59.337 58.000 0.069 0.000 1.399 202 F CB -0.952 38.063 39.000 0.025 0.000 1.067 202 F HN 0.195 nan 8.300 nan 0.000 0.520 203 S N -0.637 114.751 115.700 -0.519 0.000 2.478 203 S HA 0.074 4.544 4.470 0.001 0.000 0.222 203 S C 1.411 175.773 174.600 -0.397 0.000 1.008 203 S CA 0.569 58.408 58.200 -0.601 0.000 0.928 203 S CB -0.476 61.695 63.200 -1.715 0.000 0.781 203 S HN 0.601 nan 8.310 nan 0.000 0.518 204 E N 0.784 120.791 120.200 -0.322 0.000 2.490 204 E HA 0.156 4.506 4.350 0.001 0.000 0.209 204 E C -0.424 176.059 176.600 -0.194 0.000 0.971 204 E CA -0.039 56.224 56.400 -0.228 0.000 0.988 204 E CB 0.611 30.180 29.700 -0.220 0.000 1.029 204 E HN 0.333 nan 8.360 nan 0.000 0.496 205 T N 1.838 116.259 114.554 -0.221 0.000 2.870 205 T HA 0.015 4.365 4.350 0.001 0.000 0.300 205 T C -0.277 174.119 174.700 -0.506 0.000 0.989 205 T CA 0.052 61.900 62.100 -0.421 0.000 1.139 205 T CB 0.688 69.188 68.868 -0.615 0.000 0.920 205 T HN -0.047 nan 8.240 nan 0.000 0.537 206 D N 2.111 122.257 120.400 -0.424 0.000 2.313 206 D HA 0.177 4.817 4.640 0.001 0.000 0.239 206 D C -0.248 175.850 176.300 -0.337 0.000 1.142 206 D CA -0.605 53.238 54.000 -0.261 0.000 0.847 206 D CB 0.444 41.164 40.800 -0.134 0.000 1.082 206 D HN 0.423 nan 8.370 nan 0.000 0.480 207 F N 1.809 121.756 119.950 -0.004 0.000 2.645 207 F HA 0.082 4.609 4.527 0.001 0.000 0.300 207 F C 2.282 178.077 175.800 -0.009 0.000 1.115 207 F CA -0.246 57.753 58.000 -0.001 0.000 1.355 207 F CB 0.289 39.293 39.000 0.008 0.000 1.026 207 F HN 0.274 nan 8.300 nan 0.000 0.536 208 T N -0.195 114.420 114.554 0.101 0.000 2.665 208 T HA -0.211 4.140 4.350 0.001 0.000 0.268 208 T C 1.484 176.212 174.700 0.045 0.000 1.035 208 T CA 2.057 64.194 62.100 0.062 0.000 1.151 208 T CB -0.166 68.717 68.868 0.025 0.000 0.862 208 T HN 0.185 nan 8.240 nan 0.000 0.438 209 D N 0.859 121.275 120.400 0.026 0.000 2.178 209 D HA -0.055 4.585 4.640 0.001 0.000 0.202 209 D C 1.993 178.310 176.300 0.028 0.000 0.974 209 D CA 0.691 54.700 54.000 0.014 0.000 0.841 209 D CB -0.365 40.432 40.800 -0.005 0.000 0.953 209 D HN 0.365 nan 8.370 nan 0.000 0.478 210 D N 0.417 120.854 120.400 0.062 0.000 2.084 210 D HA -0.090 4.550 4.640 0.001 0.000 0.194 210 D C 2.381 178.709 176.300 0.048 0.000 0.990 210 D CA 0.479 54.523 54.000 0.072 0.000 0.826 210 D CB -0.290 40.606 40.800 0.160 0.000 0.971 210 D HN 0.237 nan 8.370 nan 0.000 0.453 211 L N 0.576 121.835 121.223 0.061 0.000 2.079 211 L HA -0.169 4.171 4.340 0.001 0.000 0.210 211 L C 2.277 179.155 176.870 0.014 0.000 1.081 211 L CA 1.188 56.046 54.840 0.030 0.000 0.752 211 L CB -0.312 41.766 42.059 0.033 0.000 0.896 211 L HN -0.034 nan 8.230 nan 0.000 0.433 212 K N -0.209 120.200 120.400 0.014 0.000 2.365 212 K HA -0.075 4.245 4.320 0.001 0.000 0.199 212 K C 1.993 178.592 176.600 -0.002 0.000 1.045 212 K CA 0.746 57.036 56.287 0.005 0.000 0.962 212 K CB 0.022 32.524 32.500 0.004 0.000 0.759 212 K HN 0.286 nan 8.250 nan 0.000 0.469 213 R N 0.335 120.832 120.500 -0.004 0.000 2.280 213 R HA 0.187 4.527 4.340 0.001 0.000 0.195 213 R C 0.252 176.538 176.300 -0.023 0.000 0.935 213 R CA 0.006 56.096 56.100 -0.015 0.000 1.033 213 R CB 0.212 30.500 30.300 -0.020 0.000 0.964 213 R HN 0.082 nan 8.270 nan 0.000 0.489 214 I N 2.821 123.380 120.570 -0.019 0.000 2.452 214 I HA -0.048 4.122 4.170 0.001 0.000 0.287 214 I C 0.320 176.430 176.117 -0.012 0.000 1.079 214 I CA 0.128 61.413 61.300 -0.024 0.000 1.387 214 I CB 0.910 38.898 38.000 -0.019 0.000 1.404 214 I HN 0.135 nan 8.210 nan 0.000 0.522 215 D N 4.846 125.237 120.400 -0.014 0.000 2.469 215 D HA 0.053 4.693 4.640 0.001 0.000 0.215 215 D C 0.279 176.583 176.300 0.007 0.000 1.154 215 D CA -0.118 53.880 54.000 -0.003 0.000 0.832 215 D CB -0.212 40.584 40.800 -0.008 0.000 1.008 215 D HN 0.232 nan 8.370 nan 0.000 0.506 216 V N -2.621 117.300 119.914 0.010 0.000 3.083 216 V HA 0.572 4.692 4.120 0.001 0.000 0.306 216 V C -2.518 173.615 176.094 0.066 0.000 1.077 216 V CA -2.063 60.254 62.300 0.029 0.000 1.073 216 V CB 0.483 32.323 31.823 0.027 0.000 1.081 216 V HN -0.222 nan 8.190 nan 0.000 0.474 217 P HA 0.299 nan 4.420 nan 0.000 0.265 217 P C -0.810 176.675 177.300 0.309 0.000 1.193 217 P CA 0.129 63.342 63.100 0.189 0.000 0.765 217 P CB 0.666 32.465 31.700 0.166 0.000 0.823 218 V N 4.507 124.555 119.914 0.223 0.000 2.577 218 V HA 0.304 4.424 4.120 0.001 0.000 0.303 218 V C -0.257 175.732 176.094 -0.175 0.000 1.042 218 V CA -0.789 61.553 62.300 0.071 0.000 0.872 218 V CB 1.920 33.748 31.823 0.007 0.000 0.998 218 V HN 0.350 nan 8.190 nan 0.000 0.423 219 L N 6.508 127.377 121.223 -0.590 0.000 2.275 219 L HA 0.693 5.033 4.340 0.001 0.000 0.288 219 L C -0.492 176.204 176.870 -0.291 0.000 1.046 219 L CA 0.160 54.581 54.840 -0.699 0.000 0.805 219 L CB 1.600 42.870 42.059 -1.314 0.000 1.193 219 L HN 0.446 nan 8.230 nan 0.000 0.426 220 V N 5.825 125.650 119.914 -0.149 0.000 2.313 220 V HA 0.786 4.906 4.120 0.001 0.000 0.278 220 V C 0.211 176.332 176.094 0.045 0.000 1.017 220 V CA -0.265 62.012 62.300 -0.039 0.000 0.823 220 V CB 0.758 32.566 31.823 -0.025 0.000 1.010 220 V HN 0.975 nan 8.190 nan 0.000 0.443 221 A N 4.040 126.926 122.820 0.109 0.000 2.342 221 A HA 0.886 5.206 4.320 0.001 0.000 0.323 221 A C -0.899 176.872 177.584 0.311 0.000 1.125 221 A CA -0.467 51.723 52.037 0.255 0.000 0.785 221 A CB 0.994 20.156 19.000 0.270 0.000 1.221 221 A HN 0.973 nan 8.150 nan 0.000 0.463 222 H N -0.053 119.220 119.070 0.339 0.000 3.086 222 H HA 0.494 5.051 4.556 0.001 0.000 0.353 222 H C 0.168 175.720 175.328 0.375 0.000 1.134 222 H CA 0.077 56.314 56.048 0.316 0.000 1.248 222 H CB 1.646 31.584 29.762 0.293 0.000 1.878 222 H HN 1.024 nan 8.280 nan 0.000 0.527 223 G N 0.829 109.875 108.800 0.411 0.000 2.415 223 G HA2 0.237 4.197 3.960 0.001 0.000 0.269 223 G HA3 0.237 4.197 3.960 0.001 0.000 0.269 223 G C 1.089 176.128 174.900 0.231 0.000 1.209 223 G CA 0.128 45.383 45.100 0.257 0.000 0.835 223 G HN 0.739 nan 8.290 nan 0.000 0.534 224 T N -1.338 113.202 114.554 -0.024 0.000 3.055 224 T HA -0.049 4.302 4.350 0.001 0.000 0.265 224 T C 0.969 175.653 174.700 -0.028 0.000 1.111 224 T CA 1.122 63.099 62.100 -0.204 0.000 1.118 224 T CB 0.187 68.832 68.868 -0.371 0.000 0.909 224 T HN 0.368 nan 8.240 nan 0.000 0.501 225 D N 1.762 122.176 120.400 0.023 0.000 2.895 225 D HA 0.150 4.790 4.640 0.001 0.000 0.258 225 D C -0.643 175.698 176.300 0.069 0.000 1.311 225 D CA -0.581 53.442 54.000 0.038 0.000 0.843 225 D CB -0.455 40.357 40.800 0.020 0.000 1.055 225 D HN 0.222 nan 8.370 nan 0.000 0.486 226 D N 0.749 121.226 120.400 0.128 0.000 2.346 226 D HA 0.015 4.655 4.640 0.001 0.000 0.260 226 D C 0.569 176.918 176.300 0.083 0.000 1.252 226 D CA 0.215 54.299 54.000 0.140 0.000 0.895 226 D CB 0.949 41.926 40.800 0.294 0.000 1.097 226 D HN 0.297 nan 8.370 nan 0.000 0.489 227 Q N 2.133 121.943 119.800 0.017 0.000 2.360 227 Q HA 0.070 4.411 4.340 0.001 0.000 0.202 227 Q C 1.255 177.243 176.000 -0.021 0.000 0.915 227 Q CA 0.047 55.855 55.803 0.008 0.000 0.943 227 Q CB 1.083 29.825 28.738 0.007 0.000 1.064 227 Q HN 0.373 nan 8.270 nan 0.000 0.511 228 V N -0.949 118.881 119.914 -0.139 0.000 2.806 228 V HA 0.062 4.183 4.120 0.001 0.000 0.239 228 V C 0.595 176.617 176.094 -0.121 0.000 1.113 228 V CA 0.501 62.670 62.300 -0.218 0.000 1.137 228 V CB 1.201 32.605 31.823 -0.698 0.000 0.865 228 V HN -0.085 nan 8.190 nan 0.000 0.482 229 V N 2.882 122.718 119.914 -0.130 0.000 2.289 229 V HA 0.380 4.501 4.120 0.001 0.000 0.272 229 V C -2.663 173.562 176.094 0.218 0.000 1.026 229 V CA -1.927 60.425 62.300 0.088 0.000 0.807 229 V CB 0.752 32.654 31.823 0.131 0.000 1.044 229 V HN 0.309 nan 8.190 nan 0.000 0.443 230 P HA -0.087 nan 4.420 nan 0.000 0.260 230 P C 0.451 177.788 177.300 0.061 0.000 1.172 230 P CA 0.480 63.653 63.100 0.121 0.000 0.760 230 P CB 0.410 32.155 31.700 0.076 0.000 0.773 231 Y N 5.461 125.714 120.300 -0.078 0.000 2.097 231 Y HA -0.312 4.238 4.550 0.001 0.000 0.282 231 Y C 2.281 178.021 175.900 -0.268 0.000 1.152 231 Y CA 2.499 60.391 58.100 -0.348 0.000 1.136 231 Y CB -0.856 37.517 38.460 -0.145 0.000 0.975 231 Y HN 0.427 nan 8.280 nan 0.000 0.498 232 A N -0.520 122.270 122.820 -0.049 0.000 1.978 232 A HA -0.240 4.080 4.320 0.001 0.000 0.220 232 A C 1.780 179.265 177.584 -0.165 0.000 1.170 232 A CA 2.124 54.105 52.037 -0.092 0.000 0.636 232 A CB -0.867 18.169 19.000 0.061 0.000 0.810 232 A HN 0.601 nan 8.150 nan 0.000 0.448 233 D N -1.977 118.349 120.400 -0.123 0.000 2.339 233 D HA 0.399 5.040 4.640 0.001 0.000 0.217 233 D C 1.270 177.502 176.300 -0.114 0.000 1.050 233 D CA 0.861 54.812 54.000 -0.082 0.000 0.856 233 D CB 0.172 40.965 40.800 -0.011 0.000 0.922 233 D HN 0.368 nan 8.370 nan 0.000 0.518 234 A N -0.075 122.601 122.820 -0.240 0.000 2.113 234 A HA 0.593 4.913 4.320 0.001 0.000 0.211 234 A C 2.091 179.494 177.584 -0.301 0.000 2.359 234 A CA 0.663 52.572 52.037 -0.214 0.000 1.274 234 A CB -1.003 17.917 19.000 -0.134 0.000 1.160 234 A HN 0.092 nan 8.150 nan 0.000 0.585 235 A N 0.624 123.130 122.820 -0.525 0.000 1.884 235 A HA -0.087 4.234 4.320 0.001 0.000 0.219 235 A C 0.020 177.417 177.584 -0.311 0.000 1.197 235 A CA 2.527 54.331 52.037 -0.387 0.000 0.637 235 A CB -2.028 16.697 19.000 -0.459 0.000 0.827 235 A HN 0.429 nan 8.150 nan 0.000 0.450 236 P HA -0.150 nan 4.420 nan 0.000 0.216 236 P C 1.117 178.336 177.300 -0.134 0.000 1.150 236 P CA 1.545 64.518 63.100 -0.212 0.000 0.837 236 P CB -0.102 31.476 31.700 -0.205 0.000 0.786 237 K N -0.726 119.589 120.400 -0.142 0.000 2.103 237 K HA -0.000 4.320 4.320 0.001 0.000 0.204 237 K C 2.290 178.856 176.600 -0.058 0.000 1.052 237 K CA 1.206 57.445 56.287 -0.081 0.000 0.945 237 K CB -0.628 31.830 32.500 -0.069 0.000 0.722 237 K HN 0.051 nan 8.250 nan 0.000 0.443 238 S N 1.069 116.727 115.700 -0.070 0.000 2.368 238 S HA -0.105 4.365 4.470 0.001 0.000 0.224 238 S C 2.147 176.724 174.600 -0.039 0.000 1.029 238 S CA 1.189 59.363 58.200 -0.044 0.000 0.988 238 S CB -0.163 63.008 63.200 -0.050 0.000 0.838 238 S HN 0.430 nan 8.310 nan 0.000 0.462 239 A N 1.469 124.258 122.820 -0.052 0.000 1.933 239 A HA -0.153 4.168 4.320 0.001 0.000 0.218 239 A C 1.927 179.496 177.584 -0.024 0.000 1.175 239 A CA 1.530 53.546 52.037 -0.036 0.000 0.628 239 A CB -0.526 18.451 19.000 -0.038 0.000 0.814 239 A HN 0.588 nan 8.150 nan 0.000 0.444 240 E N -0.180 120.003 120.200 -0.028 0.000 2.106 240 E HA -0.118 4.233 4.350 0.001 0.000 0.192 240 E C 1.787 178.381 176.600 -0.011 0.000 0.984 240 E CA 1.140 57.529 56.400 -0.018 0.000 0.806 240 E CB -0.276 29.412 29.700 -0.019 0.000 0.750 240 E HN 0.631 nan 8.360 nan 0.000 0.458 241 L N 0.694 121.910 121.223 -0.011 0.000 2.313 241 L HA -0.000 4.340 4.340 0.001 0.000 0.214 241 L C 0.860 177.729 176.870 -0.002 0.000 1.119 241 L CA 0.110 54.948 54.840 -0.004 0.000 0.809 241 L CB -0.064 41.996 42.059 0.002 0.000 0.933 241 L HN 0.038 nan 8.230 nan 0.000 0.449 242 L N -0.697 120.524 121.223 -0.004 0.000 2.371 242 L HA 0.193 4.533 4.340 0.001 0.000 0.272 242 L C 1.460 178.333 176.870 0.004 0.000 1.124 242 L CA -0.186 54.654 54.840 0.000 0.000 0.816 242 L CB 1.300 43.357 42.059 -0.002 0.000 1.129 242 L HN -0.015 nan 8.230 nan 0.000 0.448 243 A N 2.746 125.570 122.820 0.007 0.000 1.877 243 A HA -0.152 4.168 4.320 0.001 0.000 0.216 243 A C 1.152 178.747 177.584 0.017 0.000 1.186 243 A CA 1.654 53.697 52.037 0.010 0.000 0.620 243 A CB -0.275 18.730 19.000 0.008 0.000 0.822 243 A HN 0.736 nan 8.150 nan 0.000 0.443 244 N N -0.621 118.095 118.700 0.027 0.000 2.844 244 N HA 0.522 5.262 4.740 0.001 0.000 0.268 244 N C -1.003 174.542 175.510 0.059 0.000 1.574 244 N CA 0.426 53.502 53.050 0.043 0.000 0.838 244 N CB 0.606 39.123 38.487 0.050 0.000 1.177 244 N HN 0.403 nan 8.380 nan 0.000 0.495 245 A N 0.641 123.484 122.820 0.039 0.000 2.340 245 A HA 0.775 5.095 4.320 0.001 0.000 0.331 245 A C -0.378 177.220 177.584 0.024 0.000 1.140 245 A CA -0.460 51.591 52.037 0.024 0.000 0.801 245 A CB 0.964 19.962 19.000 -0.003 0.000 1.234 245 A HN 0.308 nan 8.150 nan 0.000 0.469 246 T N 2.243 116.799 114.554 0.003 0.000 2.786 246 T HA 0.461 4.811 4.350 0.001 0.000 0.283 246 T C -0.777 173.902 174.700 -0.034 0.000 0.992 246 T CA -0.197 61.905 62.100 0.002 0.000 0.954 246 T CB 0.809 69.696 68.868 0.032 0.000 0.934 246 T HN 0.550 nan 8.240 nan 0.000 0.440 247 L N 3.954 125.168 121.223 -0.014 0.000 2.275 247 L HA 0.564 4.904 4.340 0.001 0.000 0.288 247 L C -0.447 176.416 176.870 -0.012 0.000 1.046 247 L CA -0.033 54.803 54.840 -0.007 0.000 0.805 247 L CB 0.446 42.507 42.059 0.004 0.000 1.193 247 L HN 0.363 nan 8.230 nan 0.000 0.426 248 K N 3.956 124.351 120.400 -0.008 0.000 2.502 248 K HA 0.426 4.746 4.320 0.001 0.000 0.254 248 K C -1.023 175.484 176.600 -0.155 0.000 0.947 248 K CA -0.425 55.791 56.287 -0.119 0.000 0.834 248 K CB 1.754 34.175 32.500 -0.131 0.000 1.112 248 K HN 0.657 nan 8.250 nan 0.000 0.427 249 S N 2.338 117.911 115.700 -0.213 0.000 2.508 249 S HA 0.421 4.891 4.470 0.001 0.000 0.284 249 S C -0.848 173.507 174.600 -0.408 0.000 1.192 249 S CA -0.490 57.629 58.200 -0.135 0.000 1.070 249 S CB 0.342 63.475 63.200 -0.112 0.000 1.004 249 S HN 0.307 nan 8.310 nan 0.000 0.493 250 Y N 1.105 121.394 120.300 -0.019 0.000 2.464 250 Y HA 0.341 4.892 4.550 0.001 0.000 0.326 250 Y C 0.286 176.125 175.900 -0.102 0.000 0.969 250 Y CA -1.054 57.014 58.100 -0.054 0.000 1.270 250 Y CB 0.609 39.040 38.460 -0.049 0.000 1.103 250 Y HN 0.568 nan 8.280 nan 0.000 0.491 251 E N 2.145 122.326 120.200 -0.030 0.000 2.493 251 E HA 0.298 4.649 4.350 0.001 0.000 0.255 251 E C 1.193 177.766 176.600 -0.046 0.000 0.999 251 E CA 1.400 57.759 56.400 -0.069 0.000 0.934 251 E CB 0.055 29.715 29.700 -0.067 0.000 0.940 251 E HN 0.859 nan 8.360 nan 0.000 0.473 252 G N 3.845 112.614 108.800 -0.052 0.000 2.162 252 G HA2 -0.265 3.695 3.960 0.001 0.000 0.260 252 G HA3 -0.265 3.695 3.960 0.001 0.000 0.260 252 G C 0.084 174.959 174.900 -0.041 0.000 0.976 252 G CA 0.307 45.387 45.100 -0.034 0.000 0.655 252 G HN 0.450 nan 8.290 nan 0.000 0.533 253 L N 1.415 122.607 121.223 -0.051 0.000 2.379 253 L HA 0.502 4.842 4.340 0.001 0.000 0.269 253 L C -1.280 175.586 176.870 -0.007 0.000 1.084 253 L CA -2.080 52.700 54.840 -0.100 0.000 0.802 253 L CB 1.306 43.264 42.059 -0.168 0.000 1.175 253 L HN -0.002 nan 8.230 nan 0.000 0.448 254 P HA 0.107 nan 4.420 nan 0.000 0.297 254 P C 0.036 177.326 177.300 -0.016 0.000 1.307 254 P CA -0.297 62.813 63.100 0.017 0.000 0.773 254 P CB 0.908 32.627 31.700 0.031 0.000 1.265 255 H N -0.370 118.576 119.070 -0.206 0.000 2.421 255 H HA 0.008 4.565 4.556 0.001 0.000 0.298 255 H C 1.651 176.793 175.328 -0.311 0.000 1.087 255 H CA 2.240 58.091 56.048 -0.328 0.000 1.330 255 H CB -0.825 28.586 29.762 -0.586 0.000 1.388 255 H HN 0.520 nan 8.280 nan 0.000 0.526 256 G N 0.284 108.879 108.800 -0.342 0.000 3.496 256 G HA2 0.063 4.023 3.960 0.001 0.000 0.273 256 G HA3 0.063 4.023 3.960 0.001 0.000 0.273 256 G C 1.398 176.329 174.900 0.052 0.000 1.279 256 G CA 0.168 45.185 45.100 -0.139 0.000 1.041 256 G HN 0.583 nan 8.290 nan 0.000 0.539 257 M N -1.295 118.273 119.600 -0.052 0.000 2.279 257 M HA 0.099 4.579 4.480 0.001 0.000 0.264 257 M C 1.876 178.156 176.300 -0.033 0.000 1.062 257 M CA 1.346 56.653 55.300 0.012 0.000 1.099 257 M CB -0.513 32.035 32.600 -0.087 0.000 1.394 257 M HN 0.128 nan 8.290 nan 0.000 0.426 258 L N 0.356 121.498 121.223 -0.134 0.000 2.265 258 L HA -0.118 4.222 4.340 0.001 0.000 0.215 258 L C 2.221 179.044 176.870 -0.078 0.000 1.117 258 L CA 0.909 55.677 54.840 -0.120 0.000 0.782 258 L CB -0.461 41.474 42.059 -0.208 0.000 0.914 258 L HN 0.415 nan 8.230 nan 0.000 0.441 259 S N -1.854 113.818 115.700 -0.047 0.000 2.499 259 S HA -0.050 4.421 4.470 0.001 0.000 0.225 259 S C 1.972 176.534 174.600 -0.062 0.000 1.050 259 S CA 0.919 59.095 58.200 -0.041 0.000 0.928 259 S CB 0.211 63.405 63.200 -0.010 0.000 0.803 259 S HN 0.568 nan 8.310 nan 0.000 0.506 260 T N -0.770 113.775 114.554 -0.015 0.000 3.035 260 T HA 0.080 4.430 4.350 0.001 0.000 0.259 260 T C 0.337 174.827 174.700 -0.349 0.000 1.078 260 T CA 0.733 62.762 62.100 -0.118 0.000 1.132 260 T CB -0.240 68.642 68.868 0.023 0.000 0.900 260 T HN 0.385 nan 8.240 nan 0.000 0.480 261 H N 1.235 120.281 119.070 -0.040 0.000 2.616 261 H HA 0.335 4.892 4.556 0.001 0.000 0.229 261 H C -2.102 173.172 175.328 -0.091 0.000 1.418 261 H CA -1.657 54.359 56.048 -0.053 0.000 1.248 261 H CB 1.240 30.968 29.762 -0.058 0.000 1.822 261 H HN 0.191 nan 8.280 nan 0.000 0.522 262 P HA -0.163 nan 4.420 nan 0.000 0.221 262 P C 1.395 178.629 177.300 -0.109 0.000 1.150 262 P CA 1.007 64.058 63.100 -0.080 0.000 0.800 262 P CB 0.613 32.265 31.700 -0.081 0.000 0.787 263 E N 0.533 120.701 120.200 -0.053 0.000 2.268 263 E HA -0.064 4.286 4.350 0.001 0.000 0.195 263 E C 1.658 178.250 176.600 -0.014 0.000 0.995 263 E CA 0.982 57.361 56.400 -0.035 0.000 0.836 263 E CB -1.190 28.511 29.700 0.001 0.000 0.763 263 E HN 0.123 nan 8.360 nan 0.000 0.491 264 V N 1.106 121.024 119.914 0.006 0.000 2.426 264 V HA -0.094 4.026 4.120 0.001 0.000 0.242 264 V C 2.512 178.586 176.094 -0.034 0.000 1.036 264 V CA 0.700 63.015 62.300 0.024 0.000 1.044 264 V CB -0.254 31.597 31.823 0.047 0.000 0.688 264 V HN 0.200 nan 8.190 nan 0.000 0.462 265 L N 0.486 121.628 121.223 -0.135 0.000 2.131 265 L HA -0.009 4.331 4.340 0.001 0.000 0.206 265 L C 2.337 179.143 176.870 -0.106 0.000 1.087 265 L CA 1.474 56.213 54.840 -0.168 0.000 0.767 265 L CB -1.458 40.481 42.059 -0.200 0.000 0.917 265 L HN 0.400 nan 8.230 nan 0.000 0.441 266 N N 0.387 118.947 118.700 -0.232 0.000 2.069 266 N HA -0.142 4.598 4.740 0.001 0.000 0.191 266 N C -0.695 174.632 175.510 -0.304 0.000 1.031 266 N CA 1.345 54.093 53.050 -0.502 0.000 0.852 266 N CB -1.599 36.128 38.487 -1.265 0.000 1.018 266 N HN 0.217 nan 8.380 nan 0.000 0.423 267 P HA -0.084 nan 4.420 nan 0.000 0.216 267 P C 0.731 178.089 177.300 0.098 0.000 1.153 267 P CA 1.330 64.459 63.100 0.048 0.000 0.858 267 P CB 0.045 31.780 31.700 0.059 0.000 0.789 268 D N -1.107 119.360 120.400 0.112 0.000 2.144 268 D HA -0.077 4.563 4.640 0.001 0.000 0.200 268 D C 2.028 178.455 176.300 0.212 0.000 0.978 268 D CA 0.922 55.026 54.000 0.173 0.000 0.833 268 D CB -0.699 40.242 40.800 0.235 0.000 0.961 268 D HN 0.159 nan 8.370 nan 0.000 0.470 269 L N 0.098 121.447 121.223 0.210 0.000 2.017 269 L HA -0.157 4.183 4.340 0.001 0.000 0.208 269 L C 2.416 179.526 176.870 0.401 0.000 1.073 269 L CA 0.539 55.577 54.840 0.331 0.000 0.745 269 L CB -0.399 41.916 42.059 0.426 0.000 0.894 269 L HN 0.076 nan 8.230 nan 0.000 0.432 270 L N 0.283 121.682 121.223 0.293 0.000 2.042 270 L HA -0.171 4.169 4.340 0.001 0.000 0.210 270 L C 2.614 179.574 176.870 0.150 0.000 1.076 270 L CA 2.028 56.965 54.840 0.162 0.000 0.749 270 L CB -0.647 41.405 42.059 -0.013 0.000 0.893 270 L HN 0.161 nan 8.230 nan 0.000 0.432 271 A N -1.342 121.574 122.820 0.160 0.000 1.969 271 A HA -0.233 4.088 4.320 0.001 0.000 0.218 271 A C 2.224 179.909 177.584 0.168 0.000 1.169 271 A CA 1.634 53.755 52.037 0.140 0.000 0.635 271 A CB -1.053 18.029 19.000 0.138 0.000 0.810 271 A HN 0.552 nan 8.150 nan 0.000 0.445 272 F N 0.479 120.484 119.950 0.091 0.000 2.146 272 F HA -0.101 4.426 4.527 0.001 0.000 0.298 272 F C 2.152 177.992 175.800 0.067 0.000 1.096 272 F CA 1.807 59.852 58.000 0.076 0.000 1.275 272 F CB -0.192 38.855 39.000 0.078 0.000 1.008 272 F HN 0.014 nan 8.300 nan 0.000 0.480 273 V N 0.435 120.379 119.914 0.050 0.000 2.515 273 V HA -0.259 3.861 4.120 0.001 0.000 0.250 273 V C 2.057 178.126 176.094 -0.042 0.000 1.058 273 V CA 1.958 64.218 62.300 -0.065 0.000 1.064 273 V CB -0.649 31.195 31.823 0.035 0.000 0.675 273 V HN 0.257 nan 8.190 nan 0.000 0.461 274 K N 0.600 121.017 120.400 0.028 0.000 2.459 274 K HA 0.048 4.368 4.320 0.001 0.000 0.193 274 K C 1.201 177.791 176.600 -0.017 0.000 1.030 274 K CA 0.465 56.779 56.287 0.045 0.000 1.026 274 K CB 0.063 32.609 32.500 0.076 0.000 0.809 274 K HN 0.626 nan 8.250 nan 0.000 0.504 275 S N 0.000 115.647 115.700 -0.088 0.000 2.498 275 S HA 0.000 4.470 4.470 0.001 0.000 0.327 275 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 275 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517