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 3buu_1_A DATA FIRST_RESID 34 DATA SEQUENCE AVTAQSILEK ADEIRFPQDS FQVNVAIRTA APDHAEDLYR YQVLSKGNEN DATA SEQUENCE SIVXITEPAS ERGQAILXKG RDLWVFXPSV SQPIRLSLSQ RLTGQVANGD DATA SEQUENCE IARANFTGDY HPQLLRNESI DDEDYYVLEL TGIDRSVTYQ KVLLWVNQSN DATA SEQUENCE FRPYKAEFYS VSGRLLKTSR YENFDNILGE XRPTRIIXED ALKSGEVSVL DATA SEQUENCE DYSDXKLRDL PDKIFTKDYL KRLE 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.583 177.584 -0.001 0.000 1.274 34 A CA 0.000 52.041 52.037 0.007 0.000 0.836 34 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 35 V N 2.185 122.107 119.914 0.013 0.000 2.637 35 V HA 0.543 4.664 4.120 0.001 0.000 0.296 35 V C 1.050 177.099 176.094 -0.076 0.000 1.046 35 V CA 0.883 63.174 62.300 -0.015 0.000 1.066 35 V CB 1.186 33.038 31.823 0.048 0.000 0.968 35 V HN 1.310 nan 8.190 nan 0.000 0.483 36 T N 1.439 115.930 114.554 -0.106 0.000 2.930 36 T HA 0.671 5.022 4.350 0.001 0.000 0.290 36 T C 1.019 175.620 174.700 -0.165 0.000 1.052 36 T CA -0.104 61.926 62.100 -0.116 0.000 1.017 36 T CB 1.955 70.773 68.868 -0.082 0.000 1.137 36 T HN 0.703 nan 8.240 nan 0.000 0.511 37 A N 0.387 123.107 122.820 -0.166 0.000 1.917 37 A HA -0.150 4.171 4.320 0.001 0.000 0.219 37 A C 2.337 179.829 177.584 -0.154 0.000 1.182 37 A CA 2.165 54.090 52.037 -0.187 0.000 0.633 37 A CB -1.227 17.660 19.000 -0.189 0.000 0.819 37 A HN 0.979 nan 8.150 nan 0.000 0.448 38 Q N 0.245 119.969 119.800 -0.127 0.000 2.084 38 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 38 Q C 2.262 178.211 176.000 -0.085 0.000 0.978 38 Q CA 2.409 58.158 55.803 -0.090 0.000 0.844 38 Q CB -0.229 28.470 28.738 -0.065 0.000 0.898 38 Q HN 0.785 nan 8.270 nan 0.000 0.426 39 S N -0.141 115.494 115.700 -0.109 0.000 2.383 39 S HA -0.114 4.357 4.470 0.001 0.000 0.227 39 S C 1.930 176.419 174.600 -0.185 0.000 1.026 39 S CA 0.951 59.066 58.200 -0.141 0.000 0.981 39 S CB -0.527 62.583 63.200 -0.150 0.000 0.818 39 S HN 0.454 nan 8.310 nan 0.000 0.472 40 I N 0.892 121.372 120.570 -0.150 0.000 2.179 40 I HA -0.133 4.037 4.170 0.001 0.000 0.242 40 I C 2.534 178.646 176.117 -0.008 0.000 1.088 40 I CA 1.118 62.384 61.300 -0.057 0.000 1.357 40 I CB -0.415 37.516 38.000 -0.116 0.000 1.051 40 I HN 0.291 nan 8.210 nan 0.000 0.409 41 L N 0.964 122.168 121.223 -0.030 0.000 2.046 41 L HA -0.232 4.109 4.340 0.001 0.000 0.208 41 L C 2.515 179.416 176.870 0.052 0.000 1.077 41 L CA 1.906 56.761 54.840 0.025 0.000 0.747 41 L CB -0.724 41.343 42.059 0.014 0.000 0.896 41 L HN 0.292 nan 8.230 nan 0.000 0.432 42 E N -0.489 119.711 120.200 0.000 0.000 2.077 42 E HA -0.275 4.076 4.350 0.001 0.000 0.193 42 E C 2.072 178.659 176.600 -0.022 0.000 0.989 42 E CA 1.381 57.782 56.400 0.001 0.000 0.800 42 E CB -0.023 29.658 29.700 -0.031 0.000 0.746 42 E HN 0.542 nan 8.360 nan 0.000 0.452 43 K N 0.198 120.538 120.400 -0.100 0.000 2.057 43 K HA -0.082 4.238 4.320 0.001 0.000 0.206 43 K C 2.207 178.820 176.600 0.021 0.000 1.050 43 K CA 1.098 57.305 56.287 -0.133 0.000 0.935 43 K CB -0.137 32.075 32.500 -0.479 0.000 0.715 43 K HN 0.142 nan 8.250 nan 0.000 0.439 44 A N 1.884 124.755 122.820 0.085 0.000 1.902 44 A HA -0.208 4.113 4.320 0.001 0.000 0.217 44 A C 1.656 179.292 177.584 0.087 0.000 1.181 44 A CA 1.857 53.964 52.037 0.116 0.000 0.623 44 A CB -0.462 18.620 19.000 0.136 0.000 0.818 44 A HN 0.160 nan 8.150 nan 0.000 0.443 45 D N -0.127 120.342 120.400 0.115 0.000 2.123 45 D HA -0.188 4.453 4.640 0.001 0.000 0.196 45 D C 2.035 178.380 176.300 0.075 0.000 0.992 45 D CA 1.684 55.751 54.000 0.111 0.000 0.833 45 D CB -0.379 40.506 40.800 0.142 0.000 0.954 45 D HN 0.868 nan 8.370 nan 0.000 0.455 46 E N 0.259 120.494 120.200 0.059 0.000 2.274 46 E HA -0.088 4.263 4.350 0.001 0.000 0.194 46 E C 2.127 178.749 176.600 0.037 0.000 0.996 46 E CA 0.439 56.869 56.400 0.049 0.000 0.840 46 E CB -0.246 29.471 29.700 0.028 0.000 0.772 46 E HN 0.282 nan 8.360 nan 0.000 0.491 47 I N 0.777 121.371 120.570 0.039 0.000 2.333 47 I HA -0.154 4.016 4.170 0.001 0.000 0.246 47 I C 2.772 178.871 176.117 -0.029 0.000 1.106 47 I CA 0.833 62.162 61.300 0.048 0.000 1.411 47 I CB -0.126 37.939 38.000 0.109 0.000 1.082 47 I HN 0.061 nan 8.210 nan 0.000 0.420 48 R N 1.041 121.478 120.500 -0.105 0.000 2.070 48 R HA -0.068 4.273 4.340 0.001 0.000 0.233 48 R C -0.284 175.743 176.300 -0.455 0.000 1.137 48 R CA 1.635 57.527 56.100 -0.347 0.000 0.945 48 R CB -0.092 29.979 30.300 -0.381 0.000 0.845 48 R HN 0.081 nan 8.270 nan 0.000 0.430 49 F N -1.230 118.657 119.950 -0.104 0.000 2.613 49 F HA 0.454 4.982 4.527 0.001 0.000 0.310 49 F C -2.198 173.504 175.800 -0.165 0.000 1.085 49 F CA -3.325 54.544 58.000 -0.219 0.000 0.945 49 F CB 1.629 40.568 39.000 -0.102 0.000 1.298 49 F HN -0.129 nan 8.300 nan 0.000 0.455 50 P HA 0.029 nan 4.420 nan 0.000 0.266 50 P C -0.671 176.703 177.300 0.124 0.000 1.195 50 P CA -0.069 63.026 63.100 -0.008 0.000 0.768 50 P CB 0.445 32.092 31.700 -0.089 0.000 0.838 51 Q N 2.492 122.358 119.800 0.109 0.000 3.150 51 Q HA 0.261 4.602 4.340 0.001 0.000 0.297 51 Q C -0.422 175.646 176.000 0.113 0.000 1.382 51 Q CA 0.579 56.454 55.803 0.120 0.000 1.059 51 Q CB -0.221 28.567 28.738 0.082 0.000 1.559 51 Q HN 0.430 nan 8.270 nan 0.000 0.548 52 D N -0.691 119.808 120.400 0.165 0.000 2.710 52 D HA 0.112 4.753 4.640 0.001 0.000 0.276 52 D C -0.892 175.532 176.300 0.207 0.000 1.267 52 D CA -0.333 53.757 54.000 0.149 0.000 0.772 52 D CB 1.288 42.165 40.800 0.128 0.000 1.299 52 D HN 0.130 nan 8.370 nan 0.000 0.421 53 S N 0.438 116.215 115.700 0.127 0.000 2.565 53 S HA 0.694 5.165 4.470 0.001 0.000 0.276 53 S C -0.072 174.632 174.600 0.173 0.000 1.326 53 S CA -0.380 57.863 58.200 0.071 0.000 1.045 53 S CB 0.132 63.358 63.200 0.042 0.000 0.918 53 S HN 0.443 nan 8.310 nan 0.000 0.505 54 F N -0.831 119.112 119.950 -0.012 0.000 2.713 54 F HA 0.678 5.206 4.527 0.001 0.000 0.311 54 F C -1.221 174.572 175.800 -0.011 0.000 1.141 54 F CA -1.283 56.709 58.000 -0.013 0.000 0.939 54 F CB 1.269 40.252 39.000 -0.028 0.000 1.325 54 F HN 0.691 nan 8.300 nan 0.000 0.453 55 Q N 1.817 121.742 119.800 0.209 0.000 2.377 55 Q HA 0.855 5.196 4.340 0.001 0.000 0.271 55 Q C -2.177 174.008 176.000 0.308 0.000 1.077 55 Q CA -1.171 54.710 55.803 0.131 0.000 0.820 55 Q CB 2.869 31.655 28.738 0.082 0.000 1.347 55 Q HN 0.960 nan 8.270 nan 0.000 0.444 56 V N 1.593 121.659 119.914 0.255 0.000 3.087 56 V HA 0.462 4.583 4.120 0.001 0.000 0.306 56 V C -1.658 174.562 176.094 0.210 0.000 1.187 56 V CA -0.797 61.683 62.300 0.300 0.000 0.999 56 V CB 2.448 34.563 31.823 0.487 0.000 1.049 56 V HN 1.018 nan 8.190 nan 0.000 0.431 57 N N 3.119 121.926 118.700 0.178 0.000 2.456 57 N HA 0.609 5.349 4.740 0.001 0.000 0.288 57 N C -1.436 174.110 175.510 0.061 0.000 1.059 57 N CA -0.141 52.979 53.050 0.117 0.000 0.946 57 N CB 1.893 40.431 38.487 0.086 0.000 1.150 57 N HN 0.487 nan 8.380 nan 0.000 0.479 58 V N 1.705 121.633 119.914 0.023 0.000 2.483 58 V HA 0.600 4.721 4.120 0.001 0.000 0.297 58 V C -0.201 175.894 176.094 0.002 0.000 1.027 58 V CA -1.017 61.198 62.300 -0.141 0.000 0.855 58 V CB 1.128 32.821 31.823 -0.218 0.000 0.995 58 V HN 0.787 nan 8.190 nan 0.000 0.424 59 A N 6.208 128.994 122.820 -0.057 0.000 2.304 59 A HA 0.922 5.242 4.320 0.001 0.000 0.323 59 A C -0.687 176.907 177.584 0.016 0.000 1.195 59 A CA -0.491 51.553 52.037 0.011 0.000 0.826 59 A CB 0.641 19.639 19.000 -0.003 0.000 1.184 59 A HN 0.795 nan 8.150 nan 0.000 0.496 60 I N 2.488 123.114 120.570 0.094 0.000 2.439 60 I HA 0.390 4.561 4.170 0.001 0.000 0.285 60 I C -0.121 176.049 176.117 0.090 0.000 1.021 60 I CA -0.330 61.018 61.300 0.080 0.000 1.091 60 I CB 1.781 39.853 38.000 0.119 0.000 1.242 60 I HN 0.643 nan 8.210 nan 0.000 0.439 61 R N 4.118 124.645 120.500 0.045 0.000 2.360 61 R HA 0.555 4.896 4.340 0.001 0.000 0.318 61 R C -0.961 175.352 176.300 0.022 0.000 0.950 61 R CA -0.520 55.607 56.100 0.045 0.000 0.837 61 R CB 2.277 32.594 30.300 0.029 0.000 1.165 61 R HN 0.490 nan 8.270 nan 0.000 0.458 62 T N 1.678 116.247 114.554 0.025 0.000 2.797 62 T HA 0.698 5.049 4.350 0.001 0.000 0.279 62 T C -0.754 173.951 174.700 0.007 0.000 0.991 62 T CA -0.568 61.532 62.100 -0.001 0.000 0.979 62 T CB 1.788 70.642 68.868 -0.024 0.000 0.943 62 T HN 0.682 nan 8.240 nan 0.000 0.444 63 A N 1.869 124.687 122.820 -0.003 0.000 2.587 63 A HA 0.978 5.299 4.320 0.001 0.000 0.293 63 A C -1.127 176.452 177.584 -0.008 0.000 1.087 63 A CA -0.841 51.196 52.037 -0.000 0.000 0.692 63 A CB 1.520 20.521 19.000 0.002 0.000 1.291 63 A HN 1.102 nan 8.150 nan 0.000 0.407 64 A N 0.824 123.641 122.820 -0.005 0.000 2.479 64 A HA 0.942 5.263 4.320 0.001 0.000 0.296 64 A C -3.045 174.536 177.584 -0.005 0.000 1.121 64 A CA -1.890 50.142 52.037 -0.008 0.000 0.743 64 A CB 0.826 19.820 19.000 -0.009 0.000 1.323 64 A HN 0.516 nan 8.150 nan 0.000 0.415 65 P HA 0.210 nan 4.420 nan 0.000 0.261 65 P C -0.744 176.555 177.300 -0.003 0.000 1.183 65 P CA 1.064 64.161 63.100 -0.005 0.000 0.761 65 P CB 0.216 31.913 31.700 -0.006 0.000 0.785 66 D N -1.467 118.932 120.400 -0.001 0.000 3.028 66 D HA -0.208 4.433 4.640 0.001 0.000 0.207 66 D C 0.252 176.553 176.300 0.002 0.000 1.100 66 D CA 2.180 56.180 54.000 -0.000 0.000 0.995 66 D CB -2.214 38.586 40.800 -0.001 0.000 1.108 66 D HN 0.778 nan 8.370 nan 0.000 0.421 67 H N -1.950 117.121 119.070 0.002 0.000 3.128 67 H HA 0.794 5.351 4.556 0.001 0.000 0.336 67 H C -0.722 174.610 175.328 0.008 0.000 1.026 67 H CA -0.141 55.910 56.048 0.005 0.000 1.376 67 H CB 1.055 30.820 29.762 0.005 0.000 1.882 67 H HN 0.431 nan 8.280 nan 0.000 0.479 68 A N 2.197 125.024 122.820 0.013 0.000 2.355 68 A HA 0.751 5.072 4.320 0.001 0.000 0.324 68 A C -0.501 177.102 177.584 0.032 0.000 1.117 68 A CA -0.762 51.287 52.037 0.019 0.000 0.785 68 A CB 0.938 19.948 19.000 0.017 0.000 1.254 68 A HN 0.745 nan 8.150 nan 0.000 0.453 69 E N 1.161 121.390 120.200 0.048 0.000 2.319 69 E HA 0.232 4.583 4.350 0.001 0.000 0.268 69 E C -0.714 175.947 176.600 0.101 0.000 1.050 69 E CA -0.509 55.945 56.400 0.091 0.000 0.878 69 E CB 0.653 30.419 29.700 0.109 0.000 1.066 69 E HN 0.588 nan 8.360 nan 0.000 0.406 70 D N 0.852 121.319 120.400 0.112 0.000 2.390 70 D HA -0.003 4.638 4.640 0.001 0.000 0.236 70 D C 0.260 176.625 176.300 0.108 0.000 1.189 70 D CA -0.162 53.870 54.000 0.053 0.000 0.887 70 D CB 0.482 41.261 40.800 -0.035 0.000 1.198 70 D HN 0.162 nan 8.370 nan 0.000 0.444 71 L N 1.797 123.038 121.223 0.030 0.000 2.426 71 L HA 0.146 4.487 4.340 0.001 0.000 0.271 71 L C -1.136 175.742 176.870 0.014 0.000 1.169 71 L CA 0.127 55.004 54.840 0.062 0.000 0.836 71 L CB 0.072 42.132 42.059 0.003 0.000 1.112 71 L HN 0.226 nan 8.230 nan 0.000 0.465 72 Y N 4.632 124.898 120.300 -0.056 0.000 2.409 72 Y HA 0.676 5.226 4.550 0.001 0.000 0.339 72 Y C 0.133 175.916 175.900 -0.194 0.000 1.033 72 Y CA -0.708 57.305 58.100 -0.146 0.000 1.094 72 Y CB 1.567 39.998 38.460 -0.049 0.000 1.210 72 Y HN 0.524 nan 8.280 nan 0.000 0.456 73 R N 2.357 122.680 120.500 -0.294 0.000 2.725 73 R HA 0.543 4.884 4.340 0.001 0.000 0.277 73 R C -1.991 174.030 176.300 -0.466 0.000 0.987 73 R CA -1.135 54.833 56.100 -0.221 0.000 0.901 73 R CB 2.319 32.545 30.300 -0.123 0.000 1.207 73 R HN 0.624 nan 8.270 nan 0.000 0.463 74 Y N 0.084 120.397 120.300 0.022 0.000 2.553 74 Y HA 0.283 4.834 4.550 0.001 0.000 0.347 74 Y C -0.271 175.641 175.900 0.021 0.000 1.019 74 Y CA -0.882 57.235 58.100 0.029 0.000 1.032 74 Y CB 2.360 40.842 38.460 0.037 0.000 1.284 74 Y HN 0.358 nan 8.280 nan 0.000 0.466 75 Q N 1.990 121.899 119.800 0.182 0.000 2.293 75 Q HA 0.709 5.050 4.340 0.001 0.000 0.261 75 Q C -1.923 174.152 176.000 0.126 0.000 0.960 75 Q CA -0.745 55.133 55.803 0.126 0.000 0.882 75 Q CB 1.709 30.492 28.738 0.075 0.000 1.275 75 Q HN 0.632 nan 8.270 nan 0.000 0.445 76 V N 5.574 125.546 119.914 0.097 0.000 2.448 76 V HA 0.406 4.527 4.120 0.001 0.000 0.295 76 V C -0.388 175.688 176.094 -0.030 0.000 1.025 76 V CA -0.703 61.621 62.300 0.040 0.000 0.859 76 V CB 1.630 33.472 31.823 0.031 0.000 0.988 76 V HN 0.747 nan 8.190 nan 0.000 0.431 77 L N 4.000 125.201 121.223 -0.036 0.000 2.276 77 L HA 0.546 4.886 4.340 0.001 0.000 0.286 77 L C 0.161 176.949 176.870 -0.137 0.000 1.024 77 L CA 0.007 54.805 54.840 -0.070 0.000 0.826 77 L CB 1.634 43.703 42.059 0.016 0.000 1.211 77 L HN 0.662 nan 8.230 nan 0.000 0.422 78 S N 3.731 119.163 115.700 -0.446 0.000 2.456 78 S HA 0.353 4.823 4.470 0.001 0.000 0.316 78 S C -0.318 174.015 174.600 -0.445 0.000 1.089 78 S CA -0.637 57.205 58.200 -0.597 0.000 1.101 78 S CB 0.875 63.314 63.200 -1.267 0.000 0.995 78 S HN 0.628 nan 8.310 nan 0.000 0.468 79 K N 4.261 124.497 120.400 -0.274 0.000 2.877 79 K HA 0.462 4.783 4.320 0.001 0.000 0.176 79 K C 0.771 177.267 176.600 -0.173 0.000 1.075 79 K CA 0.187 56.357 56.287 -0.196 0.000 0.939 79 K CB -0.190 32.188 32.500 -0.204 0.000 1.237 79 K HN 1.039 nan 8.250 nan 0.000 0.607 80 G N 2.134 110.865 108.800 -0.115 0.000 2.564 80 G HA2 -0.344 3.617 3.960 0.001 0.000 0.273 80 G HA3 -0.344 3.617 3.960 0.001 0.000 0.273 80 G C 0.254 175.116 174.900 -0.064 0.000 1.242 80 G CA 0.147 45.220 45.100 -0.044 0.000 0.951 80 G HN 0.570 nan 8.290 nan 0.000 0.564 81 N N 1.036 119.716 118.700 -0.033 0.000 2.336 81 N HA 0.224 4.965 4.740 0.001 0.000 0.189 81 N C 1.659 177.131 175.510 -0.064 0.000 1.113 81 N CA 0.983 54.015 53.050 -0.030 0.000 0.858 81 N CB 0.532 39.027 38.487 0.013 0.000 0.970 81 N HN 0.527 nan 8.380 nan 0.000 0.471 82 E N -0.107 120.030 120.200 -0.106 0.000 2.364 82 E HA 0.210 4.561 4.350 0.001 0.000 0.196 82 E C -0.470 175.991 176.600 -0.231 0.000 0.990 82 E CA 0.376 56.700 56.400 -0.127 0.000 0.886 82 E CB 0.400 30.038 29.700 -0.104 0.000 0.866 82 E HN 0.257 nan 8.360 nan 0.000 0.493 83 N N -0.961 117.511 118.700 -0.380 0.000 2.405 83 N HA 0.520 5.260 4.740 0.001 0.000 0.274 83 N C -1.699 173.470 175.510 -0.570 0.000 1.170 83 N CA -0.492 52.153 53.050 -0.675 0.000 0.848 83 N CB 2.223 39.751 38.487 -1.598 0.000 1.629 83 N HN 0.009 nan 8.380 nan 0.000 0.481 84 S N 0.142 115.658 115.700 -0.306 0.000 2.587 84 S HA 0.677 5.148 4.470 0.001 0.000 0.269 84 S C -1.713 173.037 174.600 0.250 0.000 1.154 84 S CA -0.783 57.416 58.200 -0.003 0.000 0.824 84 S CB 1.019 64.182 63.200 -0.062 0.000 1.118 84 S HN 0.395 nan 8.310 nan 0.000 0.462 85 I N 1.448 122.173 120.570 0.259 0.000 2.498 85 I HA 0.649 4.819 4.170 0.001 0.000 0.290 85 I C -0.783 175.406 176.117 0.121 0.000 1.032 85 I CA -0.842 60.577 61.300 0.199 0.000 1.073 85 I CB 2.091 40.192 38.000 0.168 0.000 1.251 85 I HN 0.579 nan 8.210 nan 0.000 0.426 89 T N 1.303 115.737 114.554 -0.200 0.000 2.969 89 T HA 0.416 4.767 4.350 0.001 0.000 0.250 89 T C 0.399 174.992 174.700 -0.178 0.000 1.021 89 T CA 0.089 62.104 62.100 -0.142 0.000 1.003 89 T CB 0.277 69.086 68.868 -0.098 0.000 1.040 89 T HN 0.580 nan 8.240 nan 0.000 0.492 90 E N 1.385 121.423 120.200 -0.270 0.000 2.372 90 E HA 0.445 4.795 4.350 0.001 0.000 0.279 90 E C -3.068 173.234 176.600 -0.498 0.000 0.946 90 E CA -2.655 53.568 56.400 -0.296 0.000 0.769 90 E CB 2.739 32.300 29.700 -0.231 0.000 1.230 90 E HN 0.034 nan 8.360 nan 0.000 0.442 91 P HA 0.095 nan 4.420 nan 0.000 0.274 91 P C -0.008 177.146 177.300 -0.243 0.000 1.246 91 P CA 0.047 62.928 63.100 -0.365 0.000 0.795 91 P CB 0.761 32.223 31.700 -0.396 0.000 1.006 92 A N 1.570 124.292 122.820 -0.163 0.000 1.986 92 A HA -0.206 4.115 4.320 0.001 0.000 0.220 92 A C 2.122 179.649 177.584 -0.094 0.000 1.171 92 A CA 2.461 54.431 52.037 -0.111 0.000 0.640 92 A CB -1.926 17.023 19.000 -0.084 0.000 0.811 92 A HN 0.655 nan 8.150 nan 0.000 0.451 93 S N -0.338 115.303 115.700 -0.099 0.000 2.442 93 S HA -0.115 4.355 4.470 0.001 0.000 0.236 93 S C 1.252 175.822 174.600 -0.051 0.000 1.007 93 S CA 1.307 59.469 58.200 -0.064 0.000 0.965 93 S CB -0.204 62.964 63.200 -0.054 0.000 0.773 93 S HN 0.699 nan 8.310 nan 0.000 0.504 94 E N 0.408 120.558 120.200 -0.083 0.000 2.490 94 E HA 0.160 4.510 4.350 0.001 0.000 0.209 94 E C 0.541 177.116 176.600 -0.042 0.000 0.971 94 E CA -0.348 56.026 56.400 -0.042 0.000 0.988 94 E CB 0.157 29.837 29.700 -0.034 0.000 1.029 94 E HN 0.489 nan 8.360 nan 0.000 0.496 95 R N 0.756 121.210 120.500 -0.078 0.000 2.537 95 R HA 0.072 4.413 4.340 0.001 0.000 0.281 95 R C 0.897 177.179 176.300 -0.030 0.000 0.988 95 R CA 1.501 57.559 56.100 -0.070 0.000 1.077 95 R CB 0.007 30.258 30.300 -0.081 0.000 0.932 95 R HN 0.289 nan 8.270 nan 0.000 0.409 96 G N 2.396 111.185 108.800 -0.019 0.000 2.254 96 G HA2 -0.276 3.684 3.960 0.001 0.000 0.225 96 G HA3 -0.276 3.684 3.960 0.001 0.000 0.225 96 G C -0.072 174.851 174.900 0.040 0.000 1.003 96 G CA 0.022 45.120 45.100 -0.002 0.000 0.622 96 G HN 0.621 nan 8.290 nan 0.000 0.507 97 Q N 0.688 120.528 119.800 0.068 0.000 2.421 97 Q HA 0.565 4.906 4.340 0.001 0.000 0.255 97 Q C 0.287 176.378 176.000 0.151 0.000 1.013 97 Q CA 0.768 56.650 55.803 0.132 0.000 0.895 97 Q CB 1.163 29.986 28.738 0.142 0.000 1.271 97 Q HN 1.104 nan 8.270 nan 0.000 0.460 98 A N 2.122 125.077 122.820 0.225 0.000 2.587 98 A HA 0.687 5.008 4.320 0.001 0.000 0.293 98 A C -1.496 176.301 177.584 0.355 0.000 1.087 98 A CA -0.672 51.490 52.037 0.208 0.000 0.692 98 A CB 1.412 20.426 19.000 0.023 0.000 1.291 98 A HN 0.534 nan 8.150 nan 0.000 0.407 99 I N 1.870 122.610 120.570 0.284 0.000 2.436 99 I HA 0.499 4.670 4.170 0.001 0.000 0.289 99 I C -0.563 175.747 176.117 0.322 0.000 1.010 99 I CA -0.322 61.165 61.300 0.311 0.000 1.098 99 I CB 1.227 39.339 38.000 0.188 0.000 1.266 99 I HN 0.711 nan 8.210 nan 0.000 0.434 103 G N 2.598 111.418 108.800 0.033 0.000 2.622 103 G HA2 -0.386 3.575 3.960 0.001 0.000 0.307 103 G HA3 -0.386 3.575 3.960 0.001 0.000 0.307 103 G C 0.253 175.157 174.900 0.007 0.000 1.226 103 G CA 0.544 45.654 45.100 0.016 0.000 0.997 103 G HN 0.550 nan 8.290 nan 0.000 0.551 104 R N 1.558 122.054 120.500 -0.006 0.000 2.427 104 R HA 0.326 4.667 4.340 0.001 0.000 0.262 104 R C -0.126 176.127 176.300 -0.079 0.000 0.943 104 R CA 0.269 56.346 56.100 -0.039 0.000 1.081 104 R CB 0.287 30.556 30.300 -0.050 0.000 1.166 104 R HN 0.446 nan 8.270 nan 0.000 0.534 105 D N 0.515 120.867 120.400 -0.080 0.000 2.175 105 D HA 0.281 4.921 4.640 0.001 0.000 0.248 105 D C -0.281 175.832 176.300 -0.312 0.000 1.047 105 D CA -0.178 53.645 54.000 -0.295 0.000 0.883 105 D CB 1.883 42.426 40.800 -0.429 0.000 1.180 105 D HN -0.038 nan 8.370 nan 0.000 0.438 106 L N 1.328 122.274 121.223 -0.462 0.000 2.346 106 L HA 0.476 4.816 4.340 0.001 0.000 0.276 106 L C -0.387 176.218 176.870 -0.441 0.000 1.006 106 L CA -0.942 53.766 54.840 -0.221 0.000 0.817 106 L CB 2.164 44.160 42.059 -0.105 0.000 1.272 106 L HN 0.208 nan 8.230 nan 0.000 0.421 107 W N 2.871 124.193 121.300 0.037 0.000 2.529 107 W HA 0.585 5.246 4.660 0.002 0.000 0.321 107 W C -0.994 175.504 176.519 -0.035 0.000 1.047 107 W CA -0.636 56.674 57.345 -0.058 0.000 1.216 107 W CB 2.321 31.735 29.460 -0.078 0.000 1.357 107 W HN 0.105 nan 8.180 nan 0.000 0.489 108 V N 4.355 124.265 119.914 -0.007 0.000 2.448 108 V HA 0.400 4.520 4.120 0.001 0.000 0.295 108 V C -0.208 175.822 176.094 -0.106 0.000 1.025 108 V CA -0.653 61.686 62.300 0.065 0.000 0.859 108 V CB 1.052 32.902 31.823 0.046 0.000 0.988 108 V HN 0.323 nan 8.190 nan 0.000 0.431 112 S N 0.678 116.396 115.700 0.029 0.000 2.593 112 S HA 0.358 4.829 4.470 0.001 0.000 0.217 112 S C 0.801 175.412 174.600 0.018 0.000 0.966 112 S CA 0.427 58.639 58.200 0.020 0.000 0.914 112 S CB -0.255 62.955 63.200 0.016 0.000 0.776 112 S HN 0.281 nan 8.310 nan 0.000 0.523 113 V N -0.777 119.150 119.914 0.023 0.000 2.841 113 V HA 0.673 4.794 4.120 0.001 0.000 0.310 113 V C 0.998 177.109 176.094 0.028 0.000 1.090 113 V CA -0.378 61.932 62.300 0.017 0.000 0.930 113 V CB 1.252 33.076 31.823 0.003 0.000 1.014 113 V HN 0.178 nan 8.190 nan 0.000 0.425 114 S N 1.578 117.293 115.700 0.026 0.000 2.387 114 S HA 0.018 4.489 4.470 0.001 0.000 0.226 114 S C 0.744 175.370 174.600 0.043 0.000 1.026 114 S CA 0.533 58.755 58.200 0.037 0.000 0.972 114 S CB -0.281 62.936 63.200 0.028 0.000 0.814 114 S HN 0.842 nan 8.310 nan 0.000 0.477 115 Q N 2.088 121.898 119.800 0.016 0.000 2.266 115 Q HA 0.561 4.902 4.340 0.001 0.000 0.261 115 Q C -2.689 173.260 176.000 -0.086 0.000 0.985 115 Q CA -2.619 53.179 55.803 -0.008 0.000 0.873 115 Q CB 1.115 29.855 28.738 0.002 0.000 1.306 115 Q HN 0.269 nan 8.270 nan 0.000 0.447 116 P HA 0.219 nan 4.420 nan 0.000 0.272 116 P C -0.489 176.718 177.300 -0.155 0.000 1.240 116 P CA -0.305 62.527 63.100 -0.447 0.000 0.791 116 P CB 0.590 31.613 31.700 -1.127 0.000 0.978 117 I N -2.099 118.382 120.570 -0.149 0.000 3.023 117 I HA 0.648 4.819 4.170 0.001 0.000 0.312 117 I C -0.083 175.946 176.117 -0.146 0.000 1.056 117 I CA -1.468 59.776 61.300 -0.093 0.000 1.033 117 I CB 0.994 38.953 38.000 -0.069 0.000 1.233 117 I HN -0.016 nan 8.210 nan 0.000 0.462 118 R N 2.558 122.954 120.500 -0.173 0.000 2.349 118 R HA 0.740 5.081 4.340 0.001 0.000 0.299 118 R C -0.977 175.216 176.300 -0.178 0.000 1.027 118 R CA -0.551 55.392 56.100 -0.263 0.000 0.958 118 R CB 0.628 30.769 30.300 -0.265 0.000 1.047 118 R HN 0.721 nan 8.270 nan 0.000 0.468 119 L N 0.212 121.322 121.223 -0.188 0.000 2.359 119 L HA 0.480 4.821 4.340 0.001 0.000 0.256 119 L C 0.288 177.065 176.870 -0.154 0.000 1.026 119 L CA -0.931 53.831 54.840 -0.131 0.000 0.828 119 L CB 2.320 44.331 42.059 -0.080 0.000 1.406 119 L HN 0.670 nan 8.230 nan 0.000 0.413 120 S N -0.238 115.388 115.700 -0.123 0.000 2.690 120 S HA 0.486 4.957 4.470 0.001 0.000 0.291 120 S C 0.883 175.416 174.600 -0.112 0.000 1.138 120 S CA -0.811 57.313 58.200 -0.126 0.000 1.013 120 S CB 1.297 64.433 63.200 -0.108 0.000 1.053 120 S HN 0.600 nan 8.310 nan 0.000 0.539 121 L N 1.151 122.307 121.223 -0.112 0.000 2.127 121 L HA -0.100 4.241 4.340 0.001 0.000 0.211 121 L C 2.647 179.427 176.870 -0.150 0.000 1.089 121 L CA 1.279 56.053 54.840 -0.111 0.000 0.757 121 L CB -0.674 41.326 42.059 -0.099 0.000 0.899 121 L HN 0.751 nan 8.230 nan 0.000 0.434 122 S N -1.445 114.161 115.700 -0.156 0.000 2.453 122 S HA -0.065 4.406 4.470 0.001 0.000 0.231 122 S C 0.916 175.434 174.600 -0.136 0.000 1.005 122 S CA 0.437 58.522 58.200 -0.191 0.000 0.949 122 S CB -0.111 63.007 63.200 -0.136 0.000 0.774 122 S HN 0.413 nan 8.310 nan 0.000 0.510 123 Q N 1.006 120.745 119.800 -0.101 0.000 2.535 123 Q HA 0.182 4.523 4.340 0.001 0.000 0.228 123 Q C -0.062 175.893 176.000 -0.075 0.000 1.062 123 Q CA 0.158 55.916 55.803 -0.075 0.000 0.967 123 Q CB 0.431 29.130 28.738 -0.065 0.000 1.273 123 Q HN 0.316 nan 8.270 nan 0.000 0.554 124 R N 1.186 121.650 120.500 -0.059 0.000 2.340 124 R HA 0.062 4.403 4.340 0.001 0.000 0.300 124 R C 0.591 176.852 176.300 -0.064 0.000 1.069 124 R CA -0.324 55.738 56.100 -0.063 0.000 0.984 124 R CB 0.548 30.815 30.300 -0.054 0.000 1.003 124 R HN 0.511 nan 8.270 nan 0.000 0.459 125 L N 1.832 123.004 121.223 -0.086 0.000 2.051 125 L HA 0.135 4.476 4.340 0.001 0.000 0.202 125 L C 0.533 177.331 176.870 -0.121 0.000 1.097 125 L CA 1.706 56.494 54.840 -0.088 0.000 0.762 125 L CB 0.283 42.257 42.059 -0.142 0.000 0.913 125 L HN 0.652 nan 8.230 nan 0.000 0.447 126 T N -1.607 112.834 114.554 -0.187 0.000 2.942 126 T HA 0.526 4.877 4.350 0.001 0.000 0.327 126 T C -0.001 174.569 174.700 -0.217 0.000 1.360 126 T CA -0.094 61.819 62.100 -0.312 0.000 1.055 126 T CB 0.723 69.162 68.868 -0.715 0.000 1.261 126 T HN 0.943 nan 8.240 nan 0.000 0.485 127 G N 3.523 112.215 108.800 -0.181 0.000 2.634 127 G HA2 -0.247 3.714 3.960 0.001 0.000 0.309 127 G HA3 -0.247 3.714 3.960 0.001 0.000 0.309 127 G C 0.377 175.219 174.900 -0.097 0.000 1.265 127 G CA 0.715 45.744 45.100 -0.117 0.000 0.998 127 G HN 0.763 nan 8.290 nan 0.000 0.551 128 Q N 0.169 119.914 119.800 -0.092 0.000 2.247 128 Q HA 0.355 4.696 4.340 0.001 0.000 0.205 128 Q C 0.515 176.447 176.000 -0.114 0.000 0.896 128 Q CA 0.277 56.024 55.803 -0.094 0.000 0.950 128 Q CB 0.558 29.240 28.738 -0.092 0.000 1.054 128 Q HN 0.425 nan 8.270 nan 0.000 0.482 129 V N 0.965 120.812 119.914 -0.112 0.000 2.398 129 V HA 0.578 4.699 4.120 0.001 0.000 0.286 129 V C 0.205 176.237 176.094 -0.104 0.000 1.026 129 V CA -0.936 61.296 62.300 -0.113 0.000 0.868 129 V CB 1.335 33.087 31.823 -0.118 0.000 0.982 129 V HN 0.183 nan 8.190 nan 0.000 0.443 130 A N 3.775 126.544 122.820 -0.086 0.000 2.286 130 A HA 0.435 4.756 4.320 0.001 0.000 0.286 130 A C 1.205 178.730 177.584 -0.099 0.000 1.097 130 A CA -0.523 51.457 52.037 -0.095 0.000 0.821 130 A CB 0.214 19.139 19.000 -0.124 0.000 1.076 130 A HN 0.796 nan 8.150 nan 0.000 0.490 131 N N 1.368 120.008 118.700 -0.100 0.000 2.061 131 N HA -0.170 4.571 4.740 0.001 0.000 0.193 131 N C 1.764 177.232 175.510 -0.070 0.000 1.030 131 N CA 2.033 55.030 53.050 -0.088 0.000 0.856 131 N CB -0.499 37.944 38.487 -0.073 0.000 1.023 131 N HN 0.808 nan 8.380 nan 0.000 0.424 132 G N 0.779 109.535 108.800 -0.072 0.000 2.471 132 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 132 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 132 G C 1.090 176.010 174.900 0.033 0.000 1.125 132 G CA 0.528 45.612 45.100 -0.026 0.000 0.775 132 G HN 0.238 nan 8.290 nan 0.000 0.548 133 D N 0.096 120.513 120.400 0.029 0.000 2.178 133 D HA -0.061 4.580 4.640 0.001 0.000 0.201 133 D C 2.127 178.483 176.300 0.092 0.000 0.980 133 D CA 0.475 54.523 54.000 0.079 0.000 0.842 133 D CB 0.223 41.042 40.800 0.032 0.000 0.948 133 D HN 0.437 nan 8.370 nan 0.000 0.472 134 I N -0.417 120.165 120.570 0.019 0.000 3.265 134 I HA 0.041 4.212 4.170 0.001 0.000 0.282 134 I C 1.815 177.941 176.117 0.015 0.000 1.207 134 I CA 0.256 61.562 61.300 0.010 0.000 1.449 134 I CB 0.329 38.222 38.000 -0.178 0.000 1.121 134 I HN -0.142 nan 8.210 nan 0.000 0.442 135 A N 0.296 123.115 122.820 -0.003 0.000 2.095 135 A HA 0.158 4.479 4.320 0.001 0.000 0.212 135 A C 1.218 178.797 177.584 -0.009 0.000 1.162 135 A CA 0.124 52.155 52.037 -0.010 0.000 0.753 135 A CB 0.005 19.001 19.000 -0.007 0.000 0.840 135 A HN 0.285 nan 8.150 nan 0.000 0.468 136 R N -0.715 119.801 120.500 0.028 0.000 2.343 136 R HA 0.596 4.937 4.340 0.001 0.000 0.320 136 R C 0.836 177.187 176.300 0.085 0.000 0.956 136 R CA 0.434 56.555 56.100 0.035 0.000 0.836 136 R CB 1.326 31.658 30.300 0.053 0.000 1.151 136 R HN 0.144 nan 8.270 nan 0.000 0.450 137 A N 3.890 126.756 122.820 0.078 0.000 1.897 137 A HA 0.048 4.369 4.320 0.001 0.000 0.215 137 A C 0.299 178.024 177.584 0.235 0.000 1.181 137 A CA 0.962 53.134 52.037 0.224 0.000 0.620 137 A CB -0.048 19.047 19.000 0.157 0.000 0.821 137 A HN 0.654 nan 8.150 nan 0.000 0.443 138 N N -2.022 116.747 118.700 0.116 0.000 2.272 138 N HA 0.474 5.215 4.740 0.001 0.000 0.305 138 N C -0.333 175.227 175.510 0.083 0.000 1.103 138 N CA -0.505 52.597 53.050 0.086 0.000 0.791 138 N CB 1.392 39.966 38.487 0.145 0.000 1.356 138 N HN 0.062 nan 8.380 nan 0.000 0.486 139 F N 0.416 120.519 119.950 0.254 0.000 2.234 139 F HA 0.017 4.545 4.527 0.001 0.000 0.296 139 F C 1.513 177.502 175.800 0.314 0.000 1.089 139 F CA 0.575 58.777 58.000 0.338 0.000 1.343 139 F CB -0.451 38.665 39.000 0.194 0.000 1.040 139 F HN 0.215 nan 8.300 nan 0.000 0.498 140 T N 0.330 115.105 114.554 0.368 0.000 2.908 140 T HA 0.325 4.676 4.350 0.001 0.000 0.301 140 T C 1.259 176.069 174.700 0.182 0.000 1.019 140 T CA 1.185 63.422 62.100 0.229 0.000 1.152 140 T CB 0.234 69.192 68.868 0.150 0.000 0.966 140 T HN 0.616 nan 8.240 nan 0.000 0.540 141 G N 3.318 112.202 108.800 0.140 0.000 2.284 141 G HA2 -0.238 3.723 3.960 0.001 0.000 0.230 141 G HA3 -0.238 3.723 3.960 0.001 0.000 0.230 141 G C 0.728 175.654 174.900 0.043 0.000 1.021 141 G CA 0.325 45.474 45.100 0.082 0.000 0.619 141 G HN 0.663 nan 8.290 nan 0.000 0.510 142 D N -0.648 119.784 120.400 0.053 0.000 2.355 142 D HA 0.327 4.968 4.640 0.001 0.000 0.206 142 D C 0.093 176.102 176.300 -0.485 0.000 1.010 142 D CA 0.604 54.488 54.000 -0.194 0.000 0.875 142 D CB 0.272 40.947 40.800 -0.208 0.000 0.966 142 D HN 0.493 nan 8.370 nan 0.000 0.512 143 Y N -0.913 119.485 120.300 0.163 0.000 2.492 143 Y HA 0.287 4.838 4.550 0.001 0.000 0.346 143 Y C -0.316 175.655 175.900 0.118 0.000 0.997 143 Y CA -1.352 56.836 58.100 0.147 0.000 1.025 143 Y CB 1.299 39.842 38.460 0.138 0.000 1.263 143 Y HN -0.206 nan 8.280 nan 0.000 0.454 144 H N 4.698 123.867 119.070 0.165 0.000 2.668 144 H HA 0.406 4.963 4.556 0.001 0.000 0.303 144 H C -2.804 172.571 175.328 0.078 0.000 1.074 144 H CA -2.050 54.054 56.048 0.092 0.000 1.406 144 H CB 1.207 31.000 29.762 0.052 0.000 1.442 144 H HN 0.257 nan 8.280 nan 0.000 0.482 145 P HA 0.206 nan 4.420 nan 0.000 0.292 145 P C -1.262 175.740 177.300 -0.496 0.000 1.283 145 P CA -0.770 62.108 63.100 -0.370 0.000 0.835 145 P CB 2.025 33.589 31.700 -0.227 0.000 1.017 146 Q N 1.680 121.329 119.800 -0.253 0.000 2.340 146 Q HA 0.436 4.777 4.340 0.001 0.000 0.276 146 Q C -1.499 174.421 176.000 -0.133 0.000 1.048 146 Q CA -1.044 54.667 55.803 -0.154 0.000 0.832 146 Q CB 2.071 30.797 28.738 -0.021 0.000 1.373 146 Q HN 0.298 nan 8.270 nan 0.000 0.409 147 L N 4.139 125.291 121.223 -0.118 0.000 2.477 147 L HA 0.071 4.411 4.340 0.001 0.000 0.272 147 L C 0.116 176.928 176.870 -0.095 0.000 1.157 147 L CA 0.327 55.102 54.840 -0.110 0.000 0.889 147 L CB 0.684 42.691 42.059 -0.086 0.000 1.158 147 L HN 0.926 nan 8.230 nan 0.000 0.473 148 L N 5.583 126.729 121.223 -0.127 0.000 2.130 148 L HA 0.289 4.630 4.340 0.001 0.000 0.200 148 L C 0.819 177.628 176.870 -0.101 0.000 1.075 148 L CA 1.116 55.881 54.840 -0.125 0.000 0.768 148 L CB -0.221 41.730 42.059 -0.180 0.000 0.933 148 L HN 0.897 nan 8.230 nan 0.000 0.451 149 R N -1.653 118.777 120.500 -0.116 0.000 2.728 149 R HA 0.353 4.694 4.340 0.001 0.000 0.274 149 R C -1.364 174.897 176.300 -0.065 0.000 1.030 149 R CA -0.824 55.231 56.100 -0.076 0.000 0.876 149 R CB 0.239 30.495 30.300 -0.073 0.000 1.259 149 R HN -0.121 nan 8.270 nan 0.000 0.468 150 N N 0.605 119.291 118.700 -0.023 0.000 2.487 150 N HA 0.313 5.053 4.740 0.001 0.000 0.292 150 N C -1.143 174.367 175.510 -0.000 0.000 1.108 150 N CA -0.428 52.612 53.050 -0.017 0.000 0.956 150 N CB 1.709 40.186 38.487 -0.017 0.000 1.176 150 N HN 0.467 nan 8.380 nan 0.000 0.484 151 E N -0.094 120.137 120.200 0.050 0.000 2.293 151 E HA 0.345 4.696 4.350 0.001 0.000 0.270 151 E C -0.939 175.765 176.600 0.173 0.000 0.879 151 E CA -0.781 55.703 56.400 0.141 0.000 0.756 151 E CB 1.765 31.635 29.700 0.284 0.000 1.208 151 E HN 0.551 nan 8.360 nan 0.000 0.428 152 S N 2.374 118.146 115.700 0.120 0.000 2.451 152 S HA 0.626 5.097 4.470 0.001 0.000 0.301 152 S C -0.140 174.542 174.600 0.137 0.000 1.116 152 S CA -0.730 57.520 58.200 0.084 0.000 1.093 152 S CB 0.616 63.821 63.200 0.008 0.000 1.017 152 S HN 0.401 nan 8.310 nan 0.000 0.482 153 I N 2.573 123.247 120.570 0.173 0.000 2.493 153 I HA 0.356 4.527 4.170 0.001 0.000 0.279 153 I C -0.137 176.029 176.117 0.081 0.000 1.045 153 I CA -0.204 61.179 61.300 0.138 0.000 1.106 153 I CB 0.917 39.005 38.000 0.147 0.000 1.216 153 I HN 0.694 nan 8.210 nan 0.000 0.459 154 D N 3.756 124.176 120.400 0.035 0.000 3.765 154 D HA -0.238 4.402 4.640 0.001 0.000 0.174 154 D C 0.539 176.820 176.300 -0.032 0.000 1.131 154 D CA 1.913 55.914 54.000 0.002 0.000 1.081 154 D CB -0.200 40.602 40.800 0.003 0.000 0.584 154 D HN 0.795 nan 8.370 nan 0.000 0.662 155 D N 1.036 121.403 120.400 -0.055 0.000 2.325 155 D HA 0.036 4.677 4.640 0.001 0.000 0.225 155 D C -0.105 176.108 176.300 -0.146 0.000 1.096 155 D CA 0.449 54.398 54.000 -0.085 0.000 0.844 155 D CB -0.052 40.703 40.800 -0.074 0.000 0.925 155 D HN 0.194 nan 8.370 nan 0.000 0.513 156 E N 0.995 121.089 120.200 -0.177 0.000 2.166 156 E HA 0.290 4.641 4.350 0.001 0.000 0.275 156 E C -0.619 175.698 176.600 -0.471 0.000 0.941 156 E CA -0.503 55.677 56.400 -0.366 0.000 0.784 156 E CB 1.784 31.230 29.700 -0.424 0.000 1.115 156 E HN 0.167 nan 8.360 nan 0.000 0.399 157 D N 1.968 122.002 120.400 -0.609 0.000 2.185 157 D HA 0.365 5.006 4.640 0.001 0.000 0.247 157 D C -0.579 175.216 176.300 -0.842 0.000 1.027 157 D CA -0.252 53.434 54.000 -0.524 0.000 0.861 157 D CB 1.115 41.683 40.800 -0.386 0.000 1.202 157 D HN 0.283 nan 8.370 nan 0.000 0.453 158 Y N 0.335 120.495 120.300 -0.232 0.000 2.462 158 Y HA 0.282 4.833 4.550 0.001 0.000 0.346 158 Y C -0.285 175.465 175.900 -0.249 0.000 0.976 158 Y CA -1.110 56.870 58.100 -0.200 0.000 1.044 158 Y CB 1.141 39.651 38.460 0.084 0.000 1.230 158 Y HN 0.212 nan 8.280 nan 0.000 0.455 159 Y N 1.393 121.704 120.300 0.018 0.000 2.377 159 Y HA 0.380 4.931 4.550 0.001 0.000 0.330 159 Y C -0.003 175.791 175.900 -0.176 0.000 1.108 159 Y CA -0.923 57.137 58.100 -0.067 0.000 1.308 159 Y CB 0.463 38.895 38.460 -0.047 0.000 1.216 159 Y HN 0.219 nan 8.280 nan 0.000 0.518 160 V N 6.082 125.887 119.914 -0.182 0.000 2.311 160 V HA 0.263 4.384 4.120 0.001 0.000 0.275 160 V C -0.088 175.799 176.094 -0.346 0.000 1.022 160 V CA -0.810 61.161 62.300 -0.549 0.000 0.830 160 V CB 0.346 31.630 31.823 -0.900 0.000 1.012 160 V HN 0.578 nan 8.190 nan 0.000 0.452 161 L N 3.993 125.039 121.223 -0.295 0.000 2.312 161 L HA 0.518 4.858 4.340 0.001 0.000 0.281 161 L C 0.425 177.134 176.870 -0.268 0.000 1.070 161 L CA -0.261 54.437 54.840 -0.236 0.000 0.805 161 L CB 1.474 43.411 42.059 -0.203 0.000 1.174 161 L HN 0.641 nan 8.230 nan 0.000 0.434 162 E N 4.067 124.140 120.200 -0.211 0.000 2.130 162 E HA 0.377 4.728 4.350 0.001 0.000 0.284 162 E C -1.266 175.254 176.600 -0.133 0.000 1.018 162 E CA -0.518 55.775 56.400 -0.178 0.000 0.817 162 E CB 0.855 30.475 29.700 -0.133 0.000 1.078 162 E HN 0.470 nan 8.360 nan 0.000 0.396 163 L N 4.721 125.855 121.223 -0.149 0.000 2.276 163 L HA 0.341 4.682 4.340 0.001 0.000 0.286 163 L C -0.326 176.632 176.870 0.147 0.000 1.024 163 L CA -0.673 54.130 54.840 -0.063 0.000 0.826 163 L CB 1.622 43.461 42.059 -0.366 0.000 1.211 163 L HN 0.541 nan 8.230 nan 0.000 0.422 164 T N 1.942 116.655 114.554 0.266 0.000 2.749 164 T HA 0.327 4.678 4.350 0.001 0.000 0.287 164 T C 0.654 175.558 174.700 0.341 0.000 0.970 164 T CA -0.482 61.784 62.100 0.275 0.000 0.980 164 T CB 1.475 70.458 68.868 0.192 0.000 0.924 164 T HN 0.717 nan 8.240 nan 0.000 0.456 165 G N 1.955 110.954 108.800 0.332 0.000 2.353 165 G HA2 0.273 4.233 3.960 0.001 0.000 0.239 165 G HA3 0.273 4.233 3.960 0.001 0.000 0.239 165 G C 1.142 176.038 174.900 -0.007 0.000 1.295 165 G CA -0.513 44.616 45.100 0.049 0.000 0.884 165 G HN 0.938 nan 8.290 nan 0.000 0.537 166 I N -1.159 119.350 120.570 -0.102 0.000 3.428 166 I HA 0.268 4.438 4.170 0.001 0.000 0.286 166 I C 0.070 176.164 176.117 -0.039 0.000 1.287 166 I CA -0.006 61.270 61.300 -0.041 0.000 1.396 166 I CB -0.378 37.601 38.000 -0.035 0.000 1.062 166 I HN 0.486 nan 8.210 nan 0.000 0.471 167 D N -1.054 119.317 120.400 -0.048 0.000 2.804 167 D HA 0.149 4.790 4.640 0.001 0.000 0.309 167 D C 0.073 176.359 176.300 -0.024 0.000 1.311 167 D CA -0.861 53.123 54.000 -0.028 0.000 0.765 167 D CB 0.437 41.219 40.800 -0.030 0.000 1.293 167 D HN -0.129 nan 8.370 nan 0.000 0.434 168 R N -0.391 120.100 120.500 -0.015 0.000 2.323 168 R HA 0.125 4.466 4.340 0.001 0.000 0.198 168 R C 1.130 177.413 176.300 -0.028 0.000 0.988 168 R CA 1.065 57.160 56.100 -0.009 0.000 1.041 168 R CB -0.174 30.123 30.300 -0.005 0.000 0.926 168 R HN 0.520 nan 8.270 nan 0.000 0.476 169 S N -0.520 115.154 115.700 -0.044 0.000 2.556 169 S HA 0.056 4.526 4.470 0.001 0.000 0.216 169 S C 1.047 175.604 174.600 -0.072 0.000 0.970 169 S CA -0.429 57.735 58.200 -0.061 0.000 0.912 169 S CB -0.223 62.939 63.200 -0.064 0.000 0.790 169 S HN 0.111 nan 8.310 nan 0.000 0.504 170 V N -0.136 119.733 119.914 -0.076 0.000 3.385 170 V HA 0.388 4.509 4.120 0.001 0.000 0.301 170 V C 1.446 177.500 176.094 -0.067 0.000 1.082 170 V CA 0.022 62.267 62.300 -0.092 0.000 1.085 170 V CB -0.262 31.432 31.823 -0.214 0.000 1.152 170 V HN 0.247 nan 8.190 nan 0.000 0.465 171 T N 0.358 114.884 114.554 -0.047 0.000 2.777 171 T HA 0.063 4.413 4.350 0.001 0.000 0.266 171 T C 0.041 174.438 174.700 -0.505 0.000 1.040 171 T CA 1.985 63.912 62.100 -0.288 0.000 1.141 171 T CB -0.442 68.236 68.868 -0.316 0.000 0.868 171 T HN 0.698 nan 8.240 nan 0.000 0.444 172 Y N -0.259 120.264 120.300 0.372 0.000 2.545 172 Y HA 0.454 5.005 4.550 0.001 0.000 0.348 172 Y C 0.920 177.041 175.900 0.369 0.000 1.002 172 Y CA -1.269 57.057 58.100 0.377 0.000 1.039 172 Y CB 1.342 40.090 38.460 0.480 0.000 1.271 172 Y HN -0.346 nan 8.280 nan 0.000 0.467 173 Q N 1.109 121.172 119.800 0.438 0.000 2.187 173 Q HA 0.017 4.358 4.340 0.001 0.000 0.199 173 Q C -0.075 176.132 176.000 0.345 0.000 0.957 173 Q CA 0.966 56.959 55.803 0.317 0.000 0.857 173 Q CB 0.439 29.301 28.738 0.207 0.000 0.929 173 Q HN 0.624 nan 8.270 nan 0.000 0.453 174 K N -0.289 120.335 120.400 0.372 0.000 2.543 174 K HA 0.452 4.772 4.320 0.001 0.000 0.255 174 K C -1.716 174.997 176.600 0.188 0.000 0.934 174 K CA -0.323 56.104 56.287 0.234 0.000 0.810 174 K CB 2.052 34.610 32.500 0.097 0.000 1.315 174 K HN -0.208 nan 8.250 nan 0.000 0.433 175 V N 4.734 124.620 119.914 -0.047 0.000 2.709 175 V HA 0.469 4.590 4.120 0.001 0.000 0.308 175 V C -0.635 175.302 176.094 -0.262 0.000 1.062 175 V CA -0.937 61.189 62.300 -0.291 0.000 0.901 175 V CB 1.841 33.274 31.823 -0.650 0.000 1.003 175 V HN 0.684 nan 8.190 nan 0.000 0.425 176 L N 4.904 126.027 121.223 -0.167 0.000 2.296 176 L HA 0.605 4.946 4.340 0.001 0.000 0.286 176 L C -0.900 175.895 176.870 -0.125 0.000 1.023 176 L CA -0.568 54.175 54.840 -0.162 0.000 0.812 176 L CB 1.611 43.658 42.059 -0.019 0.000 1.223 176 L HN 0.447 nan 8.230 nan 0.000 0.421 177 L N 3.655 124.744 121.223 -0.223 0.000 2.325 177 L HA 0.483 4.823 4.340 0.001 0.000 0.281 177 L C -1.046 175.844 176.870 0.033 0.000 1.004 177 L CA -0.059 54.740 54.840 -0.069 0.000 0.823 177 L CB 1.455 43.335 42.059 -0.299 0.000 1.236 177 L HN 0.433 nan 8.230 nan 0.000 0.415 178 W N 6.125 127.423 121.300 -0.003 0.000 2.322 178 W HA 0.532 5.193 4.660 0.001 0.000 0.307 178 W C -0.889 175.744 176.519 0.191 0.000 1.220 178 W CA -0.747 56.658 57.345 0.100 0.000 1.210 178 W CB 1.793 31.299 29.460 0.076 0.000 1.223 178 W HN 0.228 nan 8.180 nan 0.000 0.511 179 V N 4.382 124.536 119.914 0.399 0.000 2.444 179 V HA 0.076 4.196 4.120 0.001 0.000 0.294 179 V C 0.390 176.666 176.094 0.304 0.000 1.022 179 V CA -1.133 61.375 62.300 0.347 0.000 0.850 179 V CB 1.421 33.431 31.823 0.312 0.000 0.992 179 V HN 0.429 nan 8.190 nan 0.000 0.426 180 N N 3.485 122.306 118.700 0.202 0.000 2.447 180 N HA 0.038 4.779 4.740 0.001 0.000 0.263 180 N C 1.043 176.306 175.510 -0.412 0.000 1.226 180 N CA 0.457 53.388 53.050 -0.198 0.000 0.906 180 N CB 1.295 39.669 38.487 -0.188 0.000 1.060 180 N HN 0.712 nan 8.380 nan 0.000 0.468 181 Q N 1.369 120.764 119.800 -0.675 0.000 2.224 181 Q HA -0.113 4.228 4.340 0.001 0.000 0.203 181 Q C 1.761 177.349 176.000 -0.687 0.000 0.970 181 Q CA 1.359 56.654 55.803 -0.846 0.000 0.865 181 Q CB 0.088 28.262 28.738 -0.941 0.000 0.922 181 Q HN 0.797 nan 8.270 nan 0.000 0.445 182 S N 1.662 117.043 115.700 -0.531 0.000 2.371 182 S HA -0.097 4.374 4.470 0.001 0.000 0.224 182 S C 1.320 175.704 174.600 -0.360 0.000 1.029 182 S CA 1.308 59.275 58.200 -0.388 0.000 0.978 182 S CB -0.059 62.961 63.200 -0.301 0.000 0.833 182 S HN 0.521 nan 8.310 nan 0.000 0.466 183 N N -1.050 117.441 118.700 -0.349 0.000 2.116 183 N HA 0.192 4.932 4.740 0.001 0.000 0.230 183 N C -0.110 175.429 175.510 0.048 0.000 1.326 183 N CA -0.302 52.673 53.050 -0.125 0.000 0.867 183 N CB -0.783 37.652 38.487 -0.086 0.000 1.174 183 N HN 0.281 nan 8.380 nan 0.000 0.506 184 F N -0.214 119.743 119.950 0.011 0.000 2.973 184 F HA -0.270 4.258 4.527 0.002 0.000 0.299 184 F C 0.293 176.123 175.800 0.049 0.000 0.737 184 F CA 0.268 58.304 58.000 0.061 0.000 1.151 184 F CB -1.874 37.162 39.000 0.061 0.000 1.440 184 F HN 0.060 nan 8.300 nan 0.000 0.367 185 R N 2.002 122.568 120.500 0.110 0.000 2.537 185 R HA 0.198 4.539 4.340 0.001 0.000 0.280 185 R C -2.062 174.319 176.300 0.136 0.000 1.058 185 R CA -1.264 54.894 56.100 0.096 0.000 1.057 185 R CB 0.112 30.358 30.300 -0.090 0.000 0.973 185 R HN -0.093 nan 8.270 nan 0.000 0.438 186 P HA -0.094 nan 4.420 nan 0.000 0.271 186 P C -0.944 176.414 177.300 0.097 0.000 1.216 186 P CA 0.318 63.338 63.100 -0.133 0.000 0.776 186 P CB 0.627 31.837 31.700 -0.816 0.000 0.881 187 Y N 4.306 124.676 120.300 0.118 0.000 2.569 187 Y HA 0.250 4.801 4.550 0.001 0.000 0.278 187 Y C 0.521 176.591 175.900 0.284 0.000 1.130 187 Y CA 0.851 59.076 58.100 0.209 0.000 1.280 187 Y CB 0.638 39.156 38.460 0.097 0.000 1.379 187 Y HN 0.403 nan 8.280 nan 0.000 0.508 188 K N 0.115 120.556 120.400 0.068 0.000 2.578 188 K HA 0.768 5.089 4.320 0.001 0.000 0.287 188 K C -1.894 174.781 176.600 0.125 0.000 1.010 188 K CA -0.689 55.533 56.287 -0.108 0.000 0.889 188 K CB 1.653 33.715 32.500 -0.730 0.000 1.514 188 K HN 0.101 nan 8.250 nan 0.000 0.424 189 A N 0.983 123.808 122.820 0.008 0.000 2.556 189 A HA 0.621 4.942 4.320 0.001 0.000 0.294 189 A C -1.641 175.802 177.584 -0.235 0.000 1.091 189 A CA -0.776 51.212 52.037 -0.081 0.000 0.704 189 A CB 1.770 20.613 19.000 -0.262 0.000 1.300 189 A HN 0.727 nan 8.150 nan 0.000 0.406 190 E N 0.249 120.282 120.200 -0.278 0.000 2.210 190 E HA 0.558 4.909 4.350 0.001 0.000 0.266 190 E C -1.849 174.423 176.600 -0.547 0.000 0.883 190 E CA -0.189 56.054 56.400 -0.262 0.000 0.761 190 E CB 2.005 31.747 29.700 0.070 0.000 1.156 190 E HN 0.464 nan 8.360 nan 0.000 0.412 191 F N 1.961 121.701 119.950 -0.349 0.000 2.458 191 F HA 0.429 4.957 4.527 0.001 0.000 0.336 191 F C -0.478 175.084 175.800 -0.397 0.000 1.114 191 F CA -0.666 57.106 58.000 -0.380 0.000 0.987 191 F CB 0.939 39.583 39.000 -0.594 0.000 1.130 191 F HN 0.393 nan 8.300 nan 0.000 0.458 192 Y N 0.452 120.817 120.300 0.108 0.000 2.509 192 Y HA 0.460 5.011 4.550 0.001 0.000 0.341 192 Y C 0.485 176.501 175.900 0.194 0.000 1.038 192 Y CA -0.953 57.222 58.100 0.126 0.000 1.089 192 Y CB 2.003 40.509 38.460 0.075 0.000 1.241 192 Y HN 0.632 nan 8.280 nan 0.000 0.468 193 S N 0.019 115.895 115.700 0.294 0.000 2.634 193 S HA 0.112 4.583 4.470 0.001 0.000 0.261 193 S C 1.227 175.954 174.600 0.212 0.000 1.271 193 S CA -0.153 58.183 58.200 0.227 0.000 0.985 193 S CB 0.764 64.058 63.200 0.156 0.000 0.968 193 S HN 0.837 nan 8.310 nan 0.000 0.568 194 V N -0.915 119.093 119.914 0.157 0.000 2.867 194 V HA -0.009 4.112 4.120 0.001 0.000 0.260 194 V C 1.695 177.850 176.094 0.102 0.000 1.099 194 V CA 1.713 64.087 62.300 0.124 0.000 1.122 194 V CB -1.565 30.310 31.823 0.087 0.000 0.708 194 V HN 1.011 nan 8.190 nan 0.000 0.490 195 S N -0.856 114.906 115.700 0.104 0.000 2.568 195 S HA 0.536 5.007 4.470 0.001 0.000 0.232 195 S C 1.484 176.145 174.600 0.100 0.000 0.975 195 S CA 0.501 58.752 58.200 0.085 0.000 0.949 195 S CB 0.327 63.568 63.200 0.069 0.000 0.829 195 S HN 1.811 nan 8.310 nan 0.000 0.479 196 G N 1.654 110.542 108.800 0.146 0.000 2.141 196 G HA2 -0.204 3.756 3.960 0.001 0.000 0.242 196 G HA3 -0.204 3.756 3.960 0.001 0.000 0.242 196 G C -0.008 175.067 174.900 0.291 0.000 0.982 196 G CA -0.418 44.785 45.100 0.171 0.000 0.662 196 G HN 0.470 nan 8.290 nan 0.000 0.527 197 R N -0.317 120.333 120.500 0.250 0.000 2.357 197 R HA 0.466 4.807 4.340 0.001 0.000 0.296 197 R C 0.389 176.784 176.300 0.157 0.000 1.052 197 R CA -0.952 55.271 56.100 0.204 0.000 0.988 197 R CB 1.303 31.669 30.300 0.109 0.000 1.025 197 R HN 0.318 nan 8.270 nan 0.000 0.469 198 L N 3.708 124.934 121.223 0.006 0.000 2.462 198 L HA 0.020 4.361 4.340 0.001 0.000 0.272 198 L C 0.718 177.480 176.870 -0.180 0.000 1.166 198 L CA 0.765 55.376 54.840 -0.382 0.000 0.880 198 L CB 0.303 42.177 42.059 -0.309 0.000 1.142 198 L HN 0.658 nan 8.230 nan 0.000 0.473 199 L N 4.486 125.601 121.223 -0.180 0.000 2.445 199 L HA 0.266 4.607 4.340 0.001 0.000 0.207 199 L C 0.461 177.299 176.870 -0.054 0.000 1.053 199 L CA 0.142 54.950 54.840 -0.054 0.000 0.841 199 L CB -0.202 41.874 42.059 0.028 0.000 1.074 199 L HN 0.748 nan 8.230 nan 0.000 0.479 200 K N -0.556 119.812 120.400 -0.053 0.000 2.658 200 K HA 0.474 4.795 4.320 0.001 0.000 0.293 200 K C -1.153 175.488 176.600 0.067 0.000 1.026 200 K CA -0.743 55.529 56.287 -0.024 0.000 0.871 200 K CB 1.760 34.221 32.500 -0.066 0.000 1.524 200 K HN -0.121 nan 8.250 nan 0.000 0.400 201 T N -1.702 112.877 114.554 0.043 0.000 2.906 201 T HA 0.679 5.029 4.350 0.001 0.000 0.295 201 T C -0.518 174.224 174.700 0.071 0.000 1.075 201 T CA -0.656 61.479 62.100 0.058 0.000 1.005 201 T CB 1.521 70.335 68.868 -0.090 0.000 1.136 201 T HN 0.845 nan 8.240 nan 0.000 0.498 202 S N 1.091 116.851 115.700 0.100 0.000 2.599 202 S HA 0.833 5.304 4.470 0.001 0.000 0.287 202 S C -0.943 173.564 174.600 -0.156 0.000 1.105 202 S CA -1.212 56.977 58.200 -0.018 0.000 0.899 202 S CB 1.780 65.013 63.200 0.056 0.000 1.100 202 S HN 0.904 nan 8.310 nan 0.000 0.482 203 R N 0.435 120.799 120.500 -0.226 0.000 2.686 203 R HA 0.440 4.781 4.340 0.001 0.000 0.283 203 R C -1.740 174.428 176.300 -0.220 0.000 0.978 203 R CA -0.642 55.331 56.100 -0.211 0.000 0.897 203 R CB 1.672 31.860 30.300 -0.186 0.000 1.192 203 R HN 0.705 nan 8.270 nan 0.000 0.457 204 Y N 1.077 121.367 120.300 -0.017 0.000 2.328 204 Y HA 0.341 4.892 4.550 0.001 0.000 0.337 204 Y C 0.440 176.405 175.900 0.108 0.000 1.008 204 Y CA -0.242 57.870 58.100 0.020 0.000 1.129 204 Y CB 1.580 40.104 38.460 0.107 0.000 1.185 204 Y HN 0.400 nan 8.280 nan 0.000 0.476 205 E N 0.776 121.032 120.200 0.092 0.000 2.456 205 E HA 0.316 4.667 4.350 0.001 0.000 0.276 205 E C -1.117 175.484 176.600 0.002 0.000 0.981 205 E CA -1.328 55.162 56.400 0.150 0.000 0.814 205 E CB 1.548 31.311 29.700 0.105 0.000 1.382 205 E HN 0.527 nan 8.360 nan 0.000 0.459 206 N N 0.332 119.123 118.700 0.152 0.000 2.708 206 N HA -0.170 4.571 4.740 0.001 0.000 0.255 206 N C -1.348 174.194 175.510 0.054 0.000 1.046 206 N CA 0.698 53.809 53.050 0.102 0.000 0.715 206 N CB -1.634 36.883 38.487 0.051 0.000 0.895 206 N HN 0.362 nan 8.380 nan 0.000 0.545 207 F N 0.586 120.574 119.950 0.063 0.000 2.484 207 F HA 0.248 4.776 4.527 0.001 0.000 0.360 207 F C 1.096 176.921 175.800 0.042 0.000 1.101 207 F CA 0.249 58.279 58.000 0.050 0.000 1.251 207 F CB 0.709 39.738 39.000 0.050 0.000 1.132 207 F HN 0.004 nan 8.300 nan 0.000 0.570 208 D N 1.040 121.539 120.400 0.165 0.000 2.756 208 D HA 0.104 4.745 4.640 0.001 0.000 0.226 208 D C -1.147 175.210 176.300 0.095 0.000 1.186 208 D CA -0.824 53.242 54.000 0.109 0.000 0.845 208 D CB 1.438 42.279 40.800 0.068 0.000 1.610 208 D HN 0.271 nan 8.370 nan 0.000 0.465 209 N N 1.413 120.160 118.700 0.078 0.000 2.399 209 N HA 0.253 4.993 4.740 0.001 0.000 0.259 209 N C -1.141 174.397 175.510 0.047 0.000 1.160 209 N CA 0.297 53.385 53.050 0.063 0.000 0.946 209 N CB -0.040 38.479 38.487 0.053 0.000 1.156 209 N HN 0.333 nan 8.380 nan 0.000 0.489 210 I N 3.999 124.592 120.570 0.039 0.000 2.500 210 I HA 0.198 4.368 4.170 0.001 0.000 0.286 210 I C 0.033 176.158 176.117 0.013 0.000 1.063 210 I CA -0.839 60.475 61.300 0.024 0.000 1.062 210 I CB 1.357 39.366 38.000 0.015 0.000 1.223 210 I HN 0.433 nan 8.210 nan 0.000 0.435 211 L N 6.885 128.117 121.223 0.014 0.000 3.660 211 L HA -0.289 4.052 4.340 0.001 0.000 0.440 211 L C 1.110 177.987 176.870 0.012 0.000 1.262 211 L CA 0.841 55.686 54.840 0.008 0.000 0.837 211 L CB -1.735 40.316 42.059 -0.012 0.000 1.689 211 L HN 1.170 nan 8.230 nan 0.000 0.890 212 G N -2.213 106.600 108.800 0.021 0.000 2.195 212 G HA2 -0.195 3.766 3.960 0.001 0.000 0.246 212 G HA3 -0.195 3.766 3.960 0.001 0.000 0.246 212 G C 0.189 175.108 174.900 0.032 0.000 0.984 212 G CA 0.455 45.569 45.100 0.025 0.000 0.633 212 G HN 0.447 nan 8.290 nan 0.000 0.525 216 P HA 0.018 nan 4.420 nan 0.000 0.276 216 P C 0.419 177.454 177.300 -0.442 0.000 1.235 216 P CA 0.059 62.533 63.100 -1.043 0.000 0.772 216 P CB 1.100 32.250 31.700 -0.917 0.000 0.871 217 T N 0.207 114.615 114.554 -0.245 0.000 3.054 217 T HA 0.179 4.530 4.350 0.001 0.000 0.255 217 T C 0.605 175.381 174.700 0.127 0.000 1.035 217 T CA -0.170 61.924 62.100 -0.010 0.000 0.941 217 T CB 0.251 69.145 68.868 0.044 0.000 1.026 217 T HN 0.391 nan 8.240 nan 0.000 0.533 218 R N 0.767 121.284 120.500 0.028 0.000 2.575 218 R HA 0.622 4.963 4.340 0.001 0.000 0.293 218 R C -1.690 174.616 176.300 0.011 0.000 0.983 218 R CA -0.891 55.251 56.100 0.072 0.000 0.887 218 R CB 1.079 31.400 30.300 0.035 0.000 1.184 218 R HN 0.124 nan 8.270 nan 0.000 0.445 219 I N 5.823 126.417 120.570 0.040 0.000 2.465 219 I HA 0.389 4.560 4.170 0.001 0.000 0.291 219 I C -0.046 176.025 176.117 -0.076 0.000 1.014 219 I CA -0.865 60.378 61.300 -0.095 0.000 1.093 219 I CB 1.507 39.461 38.000 -0.077 0.000 1.267 219 I HN 0.619 nan 8.210 nan 0.000 0.431 223 D N 1.427 121.795 120.400 -0.055 0.000 2.493 223 D HA 0.098 4.739 4.640 0.001 0.000 0.240 223 D C 0.540 176.812 176.300 -0.047 0.000 1.142 223 D CA 0.525 54.496 54.000 -0.048 0.000 0.872 223 D CB 1.372 42.149 40.800 -0.039 0.000 1.173 223 D HN 0.563 nan 8.370 nan 0.000 0.467 224 A N 4.268 127.058 122.820 -0.049 0.000 2.178 224 A HA 0.125 4.445 4.320 0.001 0.000 0.211 224 A C 1.370 178.932 177.584 -0.036 0.000 1.157 224 A CA 0.250 52.256 52.037 -0.052 0.000 0.780 224 A CB -0.006 18.948 19.000 -0.075 0.000 0.828 224 A HN 0.591 nan 8.150 nan 0.000 0.476 225 L N -1.086 120.120 121.223 -0.028 0.000 2.657 225 L HA 0.224 4.565 4.340 0.001 0.000 0.152 225 L C 1.906 178.767 176.870 -0.016 0.000 1.773 225 L CA 0.262 55.092 54.840 -0.017 0.000 3.024 225 L CB -0.114 41.938 42.059 -0.011 0.000 3.023 225 L HN 0.354 nan 8.230 nan 0.000 0.780 226 K N -0.572 119.821 120.400 -0.012 0.000 2.358 226 K HA 0.087 4.408 4.320 0.001 0.000 0.200 226 K C 1.530 178.123 176.600 -0.011 0.000 1.030 226 K CA 0.681 56.962 56.287 -0.010 0.000 1.097 226 K CB 0.391 32.888 32.500 -0.006 0.000 0.862 226 K HN 0.427 nan 8.250 nan 0.000 0.534 227 S N 0.561 116.252 115.700 -0.014 0.000 2.428 227 S HA 0.077 4.548 4.470 0.001 0.000 0.230 227 S C 1.734 176.325 174.600 -0.015 0.000 1.014 227 S CA 0.686 58.878 58.200 -0.014 0.000 0.957 227 S CB -0.505 62.685 63.200 -0.017 0.000 0.784 227 S HN 0.621 nan 8.310 nan 0.000 0.499 228 G N 0.826 109.614 108.800 -0.019 0.000 2.184 228 G HA2 -0.274 3.687 3.960 0.001 0.000 0.264 228 G HA3 -0.274 3.687 3.960 0.001 0.000 0.264 228 G C -0.193 174.694 174.900 -0.022 0.000 0.975 228 G CA 0.370 45.458 45.100 -0.019 0.000 0.642 228 G HN 0.641 nan 8.290 nan 0.000 0.536 229 E N -0.367 119.818 120.200 -0.025 0.000 2.373 229 E HA 0.463 4.814 4.350 0.001 0.000 0.267 229 E C -0.121 176.457 176.600 -0.036 0.000 1.032 229 E CA -0.147 56.236 56.400 -0.029 0.000 0.889 229 E CB 1.649 31.329 29.700 -0.033 0.000 0.984 229 E HN 0.141 nan 8.360 nan 0.000 0.425 230 V N 2.525 122.418 119.914 -0.034 0.000 2.577 230 V HA 0.215 4.335 4.120 0.001 0.000 0.303 230 V C -0.533 175.538 176.094 -0.038 0.000 1.042 230 V CA -0.722 61.554 62.300 -0.040 0.000 0.872 230 V CB 2.072 33.874 31.823 -0.035 0.000 0.998 230 V HN 0.573 nan 8.190 nan 0.000 0.423 231 S N 3.463 119.134 115.700 -0.049 0.000 2.437 231 S HA 0.644 5.114 4.470 0.001 0.000 0.305 231 S C -0.359 174.217 174.600 -0.040 0.000 1.109 231 S CA -0.537 57.636 58.200 -0.044 0.000 1.099 231 S CB 1.719 64.883 63.200 -0.061 0.000 1.004 231 S HN 0.468 nan 8.310 nan 0.000 0.475 232 V N 4.802 124.702 119.914 -0.024 0.000 2.347 232 V HA 0.396 4.516 4.120 0.001 0.000 0.280 232 V C -0.836 175.249 176.094 -0.015 0.000 1.021 232 V CA -0.671 61.619 62.300 -0.018 0.000 0.847 232 V CB 0.846 32.664 31.823 -0.008 0.000 0.990 232 V HN 0.638 nan 8.190 nan 0.000 0.444 233 L N 5.188 126.402 121.223 -0.015 0.000 2.280 233 L HA 0.568 4.909 4.340 0.001 0.000 0.287 233 L C -0.115 176.734 176.870 -0.036 0.000 1.023 233 L CA 0.110 54.918 54.840 -0.053 0.000 0.819 233 L CB 1.165 43.208 42.059 -0.027 0.000 1.212 233 L HN 0.501 nan 8.230 nan 0.000 0.420 234 D N 2.591 122.928 120.400 -0.105 0.000 2.308 234 D HA 0.311 4.952 4.640 0.001 0.000 0.242 234 D C -0.953 175.268 176.300 -0.132 0.000 1.059 234 D CA -0.194 53.793 54.000 -0.021 0.000 0.830 234 D CB 1.621 42.427 40.800 0.010 0.000 1.161 234 D HN 0.247 nan 8.370 nan 0.000 0.494 235 Y N 0.803 121.142 120.300 0.064 0.000 2.330 235 Y HA 0.352 4.903 4.550 0.001 0.000 0.336 235 Y C 0.934 176.885 175.900 0.084 0.000 1.036 235 Y CA -0.393 57.767 58.100 0.102 0.000 1.125 235 Y CB 1.554 40.091 38.460 0.129 0.000 1.194 235 Y HN 0.224 nan 8.280 nan 0.000 0.469 236 S N 1.233 117.056 115.700 0.204 0.000 2.618 236 S HA 0.628 5.098 4.470 0.001 0.000 0.277 236 S C -1.150 173.536 174.600 0.143 0.000 1.138 236 S CA -0.926 57.360 58.200 0.143 0.000 0.844 236 S CB 2.271 65.525 63.200 0.090 0.000 1.127 236 S HN 0.771 nan 8.310 nan 0.000 0.474 240 L N 1.948 123.246 121.223 0.124 0.000 2.439 240 L HA 0.412 4.753 4.340 0.001 0.000 0.269 240 L C 0.274 177.211 176.870 0.112 0.000 1.179 240 L CA -0.100 54.825 54.840 0.142 0.000 0.828 240 L CB 0.546 42.664 42.059 0.098 0.000 1.106 240 L HN 0.708 nan 8.230 nan 0.000 0.467 241 R N 1.003 121.566 120.500 0.106 0.000 2.566 241 R HA 0.198 4.539 4.340 0.001 0.000 0.271 241 R C -1.546 174.783 176.300 0.048 0.000 1.071 241 R CA -0.797 55.342 56.100 0.065 0.000 0.915 241 R CB 1.671 32.004 30.300 0.055 0.000 1.228 241 R HN 0.544 nan 8.270 nan 0.000 0.449 242 D N 3.764 124.182 120.400 0.029 0.000 2.383 242 D HA 0.187 4.828 4.640 0.001 0.000 0.252 242 D C -0.775 175.524 176.300 -0.001 0.000 1.166 242 D CA 0.190 54.202 54.000 0.019 0.000 0.879 242 D CB 0.735 41.541 40.800 0.011 0.000 1.164 242 D HN 0.391 nan 8.370 nan 0.000 0.462 243 L N 6.117 127.351 121.223 0.018 0.000 2.384 243 L HA 0.361 4.702 4.340 0.001 0.000 0.261 243 L C -2.158 174.739 176.870 0.045 0.000 1.024 243 L CA -1.906 52.939 54.840 0.007 0.000 0.899 243 L CB 1.560 43.698 42.059 0.132 0.000 1.243 243 L HN 0.231 nan 8.230 nan 0.000 0.449 244 P HA -0.005 nan 4.420 nan 0.000 0.269 244 P C 0.400 177.713 177.300 0.022 0.000 1.209 244 P CA -0.047 63.034 63.100 -0.033 0.000 0.776 244 P CB 1.008 32.652 31.700 -0.092 0.000 0.876 245 D N 2.068 122.522 120.400 0.091 0.000 2.158 245 D HA -0.218 4.423 4.640 0.001 0.000 0.197 245 D C 1.200 177.552 176.300 0.087 0.000 0.995 245 D CA 1.559 55.661 54.000 0.169 0.000 0.846 245 D CB -0.046 40.798 40.800 0.073 0.000 0.941 245 D HN 0.304 nan 8.370 nan 0.000 0.456 246 K N -0.188 120.185 120.400 -0.045 0.000 2.515 246 K HA -0.012 4.309 4.320 0.001 0.000 0.196 246 K C 1.954 178.398 176.600 -0.260 0.000 1.038 246 K CA 0.675 56.901 56.287 -0.102 0.000 0.967 246 K CB -0.158 32.294 32.500 -0.080 0.000 0.780 246 K HN 0.524 nan 8.250 nan 0.000 0.483 247 I N -2.756 117.495 120.570 -0.532 0.000 3.251 247 I HA -0.006 4.164 4.170 0.001 0.000 0.277 247 I C 0.065 175.618 176.117 -0.940 0.000 1.268 247 I CA 0.469 61.100 61.300 -1.116 0.000 1.449 247 I CB 0.010 36.980 38.000 -1.717 0.000 1.083 247 I HN -0.176 nan 8.210 nan 0.000 0.464 248 F N 3.578 123.366 119.950 -0.271 0.000 2.606 248 F HA 0.340 4.867 4.527 0.001 0.000 0.347 248 F C 0.731 176.462 175.800 -0.115 0.000 1.207 248 F CA -0.383 57.524 58.000 -0.155 0.000 1.306 248 F CB -0.370 38.561 39.000 -0.114 0.000 1.657 248 F HN 0.130 nan 8.300 nan 0.000 0.606 249 T N -3.723 110.831 114.554 -0.000 0.000 2.883 249 T HA 0.351 4.702 4.350 0.001 0.000 0.301 249 T C 0.877 175.600 174.700 0.038 0.000 1.158 249 T CA -1.024 61.070 62.100 -0.009 0.000 1.007 249 T CB 1.944 70.802 68.868 -0.017 0.000 1.186 249 T HN 0.208 nan 8.240 nan 0.000 0.499 250 K N 0.314 120.742 120.400 0.047 0.000 2.147 250 K HA -0.105 4.216 4.320 0.001 0.000 0.205 250 K C 1.298 177.951 176.600 0.088 0.000 1.049 250 K CA 1.606 58.006 56.287 0.188 0.000 0.936 250 K CB -0.141 32.465 32.500 0.177 0.000 0.722 250 K HN 0.553 nan 8.250 nan 0.000 0.446 251 D N 0.171 120.599 120.400 0.046 0.000 2.144 251 D HA -0.166 4.475 4.640 0.001 0.000 0.200 251 D C 1.690 177.993 176.300 0.004 0.000 0.978 251 D CA 0.965 54.979 54.000 0.024 0.000 0.833 251 D CB -0.211 40.601 40.800 0.020 0.000 0.961 251 D HN 0.207 nan 8.370 nan 0.000 0.470 252 Y N 1.054 121.280 120.300 -0.123 0.000 2.333 252 Y HA -0.071 4.480 4.550 0.001 0.000 0.290 252 Y C 1.780 177.558 175.900 -0.202 0.000 1.144 252 Y CA 1.116 59.122 58.100 -0.157 0.000 1.228 252 Y CB -0.094 38.254 38.460 -0.187 0.000 0.985 252 Y HN -0.088 nan 8.280 nan 0.000 0.542 253 L N 0.636 121.708 121.223 -0.251 0.000 2.653 253 L HA 0.102 4.443 4.340 0.001 0.000 0.231 253 L C 0.487 177.130 176.870 -0.378 0.000 1.153 253 L CA 0.048 54.604 54.840 -0.473 0.000 0.933 253 L CB -0.129 41.402 42.059 -0.880 0.000 1.175 253 L HN -0.095 nan 8.230 nan 0.000 0.473 254 K N 1.978 122.253 120.400 -0.208 0.000 2.220 254 K HA 0.277 4.597 4.320 0.001 0.000 0.283 254 K C -0.382 176.149 176.600 -0.115 0.000 1.098 254 K CA -0.046 56.185 56.287 -0.093 0.000 0.928 254 K CB 0.224 32.706 32.500 -0.030 0.000 1.214 254 K HN 0.168 nan 8.250 nan 0.000 0.442 255 R N 2.782 123.219 120.500 -0.105 0.000 2.836 255 R HA 0.591 4.931 4.340 0.001 0.000 0.269 255 R C -1.682 174.582 176.300 -0.059 0.000 1.010 255 R CA -1.221 54.817 56.100 -0.105 0.000 0.930 255 R CB 1.506 31.718 30.300 -0.146 0.000 1.218 255 R HN 0.290 nan 8.270 nan 0.000 0.473 256 L N 1.028 122.218 121.223 -0.055 0.000 2.661 256 L HA 0.348 4.689 4.340 0.001 0.000 0.263 256 L C -1.159 175.686 176.870 -0.041 0.000 0.956 256 L CA 0.006 54.824 54.840 -0.037 0.000 0.918 256 L CB 1.834 43.879 42.059 -0.024 0.000 1.280 256 L HN 0.668 nan 8.230 nan 0.000 0.416 257 E N 0.000 120.176 120.200 -0.039 0.000 2.725 257 E HA 0.000 4.351 4.350 0.001 0.000 0.291 257 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 257 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440