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 2ocv_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGWDAEKG IAPWQVMLFR SPQELLcGAS LISDRWVLTA AHcITENDLL DATA SEQUENCE VRIGKHSRXX XXXVEKISML EKIYVHPRYN WENLDRDIAL LKLKKPVPFS DATA SEQUENCE DYIHPVCLPD KQTLLRAGYK GRVTGWGNLR ETXXIQPSVL QVVNLPIVER DATA SEQUENCE PVcKASTRIR ITDNMFcAFK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRKGKY GFYTHVFRLK AWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.100 176.117 -0.028 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 16 I CB 0.000 37.924 38.000 -0.127 0.000 1.214 17 V N 6.230 126.145 119.914 0.002 0.000 2.435 17 V HA 0.521 4.658 4.120 0.029 0.000 0.290 17 V C 0.633 176.751 176.094 0.040 0.000 1.030 17 V CA -0.289 62.024 62.300 0.022 0.000 0.881 17 V CB 1.563 33.408 31.823 0.036 0.000 0.983 17 V HN 0.832 nan 8.190 nan 0.000 0.445 18 E N 1.679 121.908 120.200 0.048 0.000 2.868 18 E HA -0.167 4.201 4.350 0.029 0.000 0.278 18 E C 0.489 177.166 176.600 0.128 0.000 1.009 18 E CA 1.040 57.492 56.400 0.086 0.000 0.856 18 E CB -1.284 28.470 29.700 0.089 0.000 1.428 18 E HN 0.982 nan 8.360 nan 0.000 0.423 19 G N -0.573 108.251 108.800 0.040 0.000 2.702 19 G HA2 0.657 4.635 3.960 0.029 0.000 0.254 19 G HA3 0.657 4.635 3.960 0.029 0.000 0.254 19 G C -0.341 174.628 174.900 0.115 0.000 1.380 19 G CA -0.056 44.979 45.100 -0.109 0.000 1.042 19 G HN 0.183 nan 8.290 nan 0.000 0.557 20 W N -1.769 119.511 121.300 -0.032 0.000 3.074 20 W HA 0.550 5.225 4.660 0.026 0.000 0.332 20 W C -1.286 175.189 176.519 -0.072 0.000 1.253 20 W CA -1.335 55.985 57.345 -0.042 0.000 1.180 20 W CB 0.498 29.943 29.460 -0.024 0.000 1.445 20 W HN 0.341 nan 8.180 nan 0.000 0.573 21 D N 1.552 122.046 120.400 0.157 0.000 2.472 21 D HA 0.328 4.985 4.640 0.029 0.000 0.237 21 D C 0.408 176.757 176.300 0.081 0.000 1.141 21 D CA 0.637 54.651 54.000 0.023 0.000 0.875 21 D CB 1.103 41.925 40.800 0.036 0.000 1.192 21 D HN 0.662 nan 8.370 nan 0.000 0.450 22 A N 2.546 125.341 122.820 -0.043 0.000 2.351 22 A HA 0.229 4.567 4.320 0.029 0.000 0.257 22 A C 0.448 178.154 177.584 0.204 0.000 1.087 22 A CA -0.408 51.645 52.037 0.026 0.000 0.798 22 A CB 0.459 19.415 19.000 -0.073 0.000 1.033 22 A HN 0.518 nan 8.150 nan 0.000 0.488 23 E N 0.548 120.821 120.200 0.121 0.000 2.283 23 E HA 0.248 4.616 4.350 0.029 0.000 0.267 23 E C -0.691 175.865 176.600 -0.075 0.000 1.045 23 E CA -0.666 55.769 56.400 0.057 0.000 0.884 23 E CB 0.838 30.549 29.700 0.019 0.000 1.106 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 K N 0.579 120.804 120.400 -0.292 0.000 2.436 24 K HA 0.132 4.469 4.320 0.029 0.000 0.282 24 K C 0.705 177.262 176.600 -0.072 0.000 1.044 24 K CA 0.752 56.806 56.287 -0.389 0.000 1.028 24 K CB 0.306 32.626 32.500 -0.301 0.000 0.919 24 K HN 0.834 nan 8.250 nan 0.000 0.474 25 G N 2.972 111.782 108.800 0.017 0.000 2.162 25 G HA2 -0.292 3.685 3.960 0.029 0.000 0.260 25 G HA3 -0.292 3.685 3.960 0.029 0.000 0.260 25 G C 0.659 175.405 174.900 -0.255 0.000 0.976 25 G CA 0.193 45.233 45.100 -0.100 0.000 0.655 25 G HN 0.735 nan 8.290 nan 0.000 0.533 26 I N 0.161 120.590 120.570 -0.235 0.000 2.614 26 I HA 0.324 4.512 4.170 0.029 0.000 0.258 26 I C 1.557 177.300 176.117 -0.624 0.000 1.189 26 I CA 1.596 62.702 61.300 -0.324 0.000 1.462 26 I CB -0.018 37.868 38.000 -0.189 0.000 1.092 26 I HN 0.582 nan 8.210 nan 0.000 0.442 27 A N 0.912 123.305 122.820 -0.712 0.000 3.409 27 A HA 0.392 4.729 4.320 0.029 0.000 0.282 27 A C -1.850 175.063 177.584 -1.119 0.000 1.064 27 A CA -0.646 50.628 52.037 -1.272 0.000 0.889 27 A CB -0.177 18.365 19.000 -0.764 0.000 1.251 27 A HN 0.086 nan 8.150 nan 0.000 0.538 28 P HA -0.123 nan 4.420 nan 0.000 0.236 28 P C 0.548 177.729 177.300 -0.199 0.000 1.172 28 P CA 0.875 63.733 63.100 -0.403 0.000 0.759 28 P CB -0.315 31.241 31.700 -0.241 0.000 0.843 29 W N -1.204 120.110 121.300 0.022 0.000 3.211 29 W HA 0.428 5.105 4.660 0.028 0.000 0.292 29 W C 0.605 177.168 176.519 0.074 0.000 1.268 29 W CA -0.669 56.698 57.345 0.037 0.000 1.702 29 W CB -1.354 28.114 29.460 0.014 0.000 1.092 29 W HN -0.182 nan 8.180 nan 0.000 0.643 30 Q N 2.239 122.063 119.800 0.040 0.000 2.330 30 Q HA 0.303 4.660 4.340 0.029 0.000 0.279 30 Q C -0.768 175.344 176.000 0.187 0.000 1.024 30 Q CA 0.388 56.279 55.803 0.148 0.000 0.900 30 Q CB 0.904 29.686 28.738 0.074 0.000 1.221 30 Q HN 0.123 nan 8.270 nan 0.000 0.396 31 V N 5.437 125.472 119.914 0.202 0.000 2.789 31 V HA 0.458 4.595 4.120 0.029 0.000 0.311 31 V C -0.479 175.699 176.094 0.139 0.000 1.073 31 V CA -0.775 61.628 62.300 0.171 0.000 0.921 31 V CB 2.095 34.017 31.823 0.165 0.000 1.009 31 V HN 0.860 nan 8.190 nan 0.000 0.426 32 M N 4.812 124.476 119.600 0.105 0.000 2.180 32 M HA 0.495 4.993 4.480 0.029 0.000 0.350 32 M C -1.050 175.255 176.300 0.008 0.000 1.125 32 M CA -0.657 54.640 55.300 -0.005 0.000 1.031 32 M CB 1.615 34.184 32.600 -0.052 0.000 1.623 32 M HN 0.431 nan 8.290 nan 0.000 0.451 33 L N 4.600 125.759 121.223 -0.107 0.000 2.257 33 L HA 0.582 4.939 4.340 0.029 0.000 0.290 33 L C -1.681 175.084 176.870 -0.175 0.000 1.044 33 L CA 0.274 55.083 54.840 -0.052 0.000 0.810 33 L CB 0.114 42.148 42.059 -0.040 0.000 1.193 33 L HN 0.451 nan 8.230 nan 0.000 0.425 34 F N 3.934 123.863 119.950 -0.035 0.000 2.522 34 F HA 0.607 5.152 4.527 0.030 0.000 0.324 34 F C 0.740 176.519 175.800 -0.036 0.000 1.077 34 F CA -0.609 57.364 58.000 -0.044 0.000 0.944 34 F CB 1.573 40.537 39.000 -0.060 0.000 1.175 34 F HN 0.501 nan 8.300 nan 0.000 0.468 35 R N 0.867 121.485 120.500 0.196 0.000 0.725 35 R HA 0.271 4.628 4.340 0.029 0.000 0.054 35 R C -0.094 176.264 176.300 0.098 0.000 0.611 35 R CA 0.327 56.486 56.100 0.099 0.000 2.152 35 R CB -0.443 29.895 30.300 0.063 0.000 0.594 35 R HN 0.558 nan 8.270 nan 0.000 0.790 36 S N 1.769 117.460 115.700 -0.016 0.000 2.474 36 S HA 0.290 4.777 4.470 0.029 0.000 0.276 36 S C -1.644 172.951 174.600 -0.009 0.000 1.227 36 S CA -1.262 56.929 58.200 -0.016 0.000 1.050 36 S CB 0.090 63.269 63.200 -0.035 0.000 0.939 36 S HN 0.553 nan 8.310 nan 0.000 0.490 37 P HA -0.081 nan 4.420 nan 0.000 0.227 37 P C -0.259 177.054 177.300 0.022 0.000 1.036 37 P CA 0.130 63.233 63.100 0.006 0.000 1.080 37 P CB 0.008 31.712 31.700 0.006 0.000 1.046 38 Q N 2.793 122.604 119.800 0.018 0.000 2.337 38 Q HA 0.067 4.424 4.340 0.029 0.000 0.270 38 Q C -0.386 175.681 176.000 0.111 0.000 1.002 38 Q CA 0.648 56.480 55.803 0.049 0.000 0.888 38 Q CB 0.739 29.465 28.738 -0.021 0.000 1.222 38 Q HN 0.731 nan 8.270 nan 0.000 0.400 39 E N 3.932 124.269 120.200 0.228 0.000 2.478 39 E HA 0.159 4.527 4.350 0.029 0.000 0.293 39 E C -1.886 174.790 176.600 0.128 0.000 1.011 39 E CA -0.668 55.838 56.400 0.177 0.000 0.834 39 E CB 0.853 30.594 29.700 0.068 0.000 1.226 39 E HN 0.526 nan 8.360 nan 0.000 0.419 40 L N 5.777 126.928 121.223 -0.120 0.000 2.361 40 L HA 0.257 4.614 4.340 0.029 0.000 0.278 40 L C -0.186 176.502 176.870 -0.302 0.000 1.113 40 L CA 0.478 54.934 54.840 -0.640 0.000 0.849 40 L CB 0.489 42.166 42.059 -0.636 0.000 1.155 40 L HN 0.821 nan 8.230 nan 0.000 0.452 41 L N 3.807 124.860 121.223 -0.284 0.000 2.388 41 L HA 0.254 4.612 4.340 0.029 0.000 0.209 41 L C 0.379 177.180 176.870 -0.115 0.000 1.061 41 L CA 0.087 54.844 54.840 -0.138 0.000 0.834 41 L CB 0.177 42.182 42.059 -0.091 0.000 1.029 41 L HN 0.619 nan 8.230 nan 0.000 0.473 42 c N -1.886 116.625 118.600 -0.148 0.000 3.253 42 c HA 0.618 5.206 4.570 0.029 0.000 0.362 42 c C 0.224 174.280 174.090 -0.057 0.000 1.487 42 c CA -0.934 55.347 56.329 -0.080 0.000 1.179 42 c CB 0.954 43.416 42.510 -0.080 0.000 1.660 42 c HN 0.381 nan 8.230 nan 0.000 0.438 43 G N -0.222 108.587 108.800 0.014 0.000 2.552 43 G HA2 0.940 4.917 3.960 0.029 0.000 0.324 43 G HA3 0.940 4.917 3.960 0.029 0.000 0.324 43 G C -0.829 174.121 174.900 0.083 0.000 1.217 43 G CA 0.328 45.473 45.100 0.075 0.000 0.989 43 G HN 1.724 nan 8.290 nan 0.000 0.490 44 A N -0.831 122.067 122.820 0.130 0.000 2.483 44 A HA 0.844 5.182 4.320 0.029 0.000 0.294 44 A C -0.463 177.240 177.584 0.198 0.000 1.077 44 A CA 0.139 52.264 52.037 0.147 0.000 0.633 44 A CB 0.949 20.023 19.000 0.124 0.000 1.318 44 A HN 2.093 nan 8.150 nan 0.000 0.455 45 S N -0.723 115.104 115.700 0.212 0.000 2.569 45 S HA 0.719 5.207 4.470 0.029 0.000 0.280 45 S C -1.271 173.472 174.600 0.238 0.000 1.111 45 S CA -0.598 57.757 58.200 0.258 0.000 0.887 45 S CB 1.493 64.841 63.200 0.247 0.000 1.095 45 S HN 1.722 nan 8.310 nan 0.000 0.476 46 L N 2.721 124.107 121.223 0.272 0.000 2.260 46 L HA 0.546 4.904 4.340 0.029 0.000 0.289 46 L C 0.498 177.476 176.870 0.179 0.000 1.057 46 L CA -0.459 54.523 54.840 0.236 0.000 0.811 46 L CB 0.524 42.730 42.059 0.245 0.000 1.184 46 L HN 0.860 nan 8.230 nan 0.000 0.429 47 I N 1.111 121.787 120.570 0.176 0.000 4.057 47 I HA 0.407 4.595 4.170 0.029 0.000 0.334 47 I C 0.309 176.506 176.117 0.133 0.000 1.308 47 I CA 0.221 61.589 61.300 0.113 0.000 1.125 47 I CB 0.029 38.096 38.000 0.111 0.000 1.034 47 I HN 0.590 nan 8.210 nan 0.000 0.401 48 S N 0.479 116.313 115.700 0.224 0.000 2.655 48 S HA 0.150 4.637 4.470 0.029 0.000 0.266 48 S C -0.223 174.613 174.600 0.395 0.000 1.149 48 S CA -0.069 58.313 58.200 0.304 0.000 0.818 48 S CB 0.865 64.252 63.200 0.311 0.000 1.130 48 S HN 0.299 nan 8.310 nan 0.000 0.476 49 D N -0.091 120.542 120.400 0.389 0.000 2.363 49 D HA 0.017 4.674 4.640 0.029 0.000 0.226 49 D C 1.056 177.379 176.300 0.039 0.000 1.020 49 D CA 0.372 54.461 54.000 0.148 0.000 0.892 49 D CB -0.316 40.278 40.800 -0.344 0.000 0.900 49 D HN 0.749 nan 8.370 nan 0.000 0.531 50 R N -2.297 118.234 120.500 0.052 0.000 2.591 50 R HA 0.225 4.582 4.340 0.029 0.000 0.288 50 R C -0.578 175.541 176.300 -0.302 0.000 0.947 50 R CA -0.643 55.366 56.100 -0.152 0.000 1.085 50 R CB -0.254 29.896 30.300 -0.250 0.000 1.618 50 R HN -0.033 nan 8.270 nan 0.000 0.524 51 W N 1.417 122.768 121.300 0.086 0.000 2.587 51 W HA 0.607 5.284 4.660 0.029 0.000 0.324 51 W C -0.741 175.838 176.519 0.100 0.000 1.040 51 W CA -0.810 56.584 57.345 0.081 0.000 1.222 51 W CB 2.266 31.756 29.460 0.051 0.000 1.381 51 W HN -0.295 nan 8.180 nan 0.000 0.483 52 V N 4.848 124.978 119.914 0.360 0.000 2.540 52 V HA 0.422 4.559 4.120 0.029 0.000 0.302 52 V C -0.794 175.466 176.094 0.277 0.000 1.035 52 V CA -1.052 61.408 62.300 0.267 0.000 0.873 52 V CB 1.569 33.507 31.823 0.190 0.000 0.992 52 V HN 0.321 nan 8.190 nan 0.000 0.428 53 L N 4.111 125.474 121.223 0.234 0.000 2.322 53 L HA 0.883 5.240 4.340 0.029 0.000 0.279 53 L C 0.041 177.022 176.870 0.185 0.000 1.036 53 L CA 0.944 55.916 54.840 0.220 0.000 0.807 53 L CB 1.852 44.032 42.059 0.202 0.000 1.226 53 L HN 0.895 nan 8.230 nan 0.000 0.433 54 T N 2.479 117.134 114.554 0.168 0.000 2.665 54 T HA 0.772 5.139 4.350 0.029 0.000 0.303 54 T C -1.487 173.252 174.700 0.064 0.000 1.334 54 T CA -0.028 62.135 62.100 0.105 0.000 1.011 54 T CB 0.989 69.896 68.868 0.064 0.000 1.573 54 T HN 0.830 nan 8.240 nan 0.000 0.492 55 A N 0.667 123.471 122.820 -0.027 0.000 2.327 55 A HA 0.736 5.073 4.320 0.029 0.000 0.283 55 A C 1.525 178.985 177.584 -0.206 0.000 1.127 55 A CA 0.305 52.289 52.037 -0.089 0.000 0.810 55 A CB 0.299 19.231 19.000 -0.114 0.000 1.066 55 A HN 1.251 nan 8.150 nan 0.000 0.492 56 A N 1.207 123.861 122.820 -0.278 0.000 1.933 56 A HA -0.178 4.160 4.320 0.029 0.000 0.218 56 A C 1.817 179.162 177.584 -0.398 0.000 1.175 56 A CA 1.852 53.590 52.037 -0.498 0.000 0.628 56 A CB -1.059 17.224 19.000 -1.195 0.000 0.814 56 A HN 1.116 nan 8.150 nan 0.000 0.444 57 H N -1.627 117.301 119.070 -0.237 0.000 2.518 57 H HA -0.084 4.490 4.556 0.029 0.000 0.289 57 H C 1.779 177.108 175.328 0.001 0.000 1.051 57 H CA 1.408 57.468 56.048 0.020 0.000 1.280 57 H CB -0.767 29.076 29.762 0.134 0.000 1.380 57 H HN 0.426 nan 8.280 nan 0.000 0.566 58 c N 1.263 119.582 118.600 -0.468 0.000 2.464 58 c HA 0.138 4.725 4.570 0.029 0.000 0.278 58 c C 1.394 175.411 174.090 -0.123 0.000 1.375 58 c CA -0.341 55.812 56.329 -0.294 0.000 1.761 58 c CB -0.516 41.822 42.510 -0.287 0.000 1.944 58 c HN 0.389 nan 8.230 nan 0.000 0.509 59 I N 1.281 121.790 120.570 -0.101 0.000 2.797 59 I HA 0.269 4.456 4.170 0.029 0.000 0.310 59 I C 0.926 177.032 176.117 -0.019 0.000 0.990 59 I CA 0.353 61.625 61.300 -0.047 0.000 1.228 59 I CB 0.771 38.752 38.000 -0.032 0.000 1.406 59 I HN 0.233 nan 8.210 nan 0.000 0.534 60 T N 0.361 114.900 114.554 -0.025 0.000 2.897 60 T HA 0.309 4.677 4.350 0.029 0.000 0.278 60 T C 0.889 175.566 174.700 -0.038 0.000 0.981 60 T CA -0.536 61.542 62.100 -0.036 0.000 0.973 60 T CB 1.027 69.876 68.868 -0.033 0.000 1.092 60 T HN 0.416 nan 8.240 nan 0.000 0.543 61 E N 0.458 120.625 120.200 -0.054 0.000 2.219 61 E HA -0.131 4.237 4.350 0.029 0.000 0.198 61 E C 1.633 178.212 176.600 -0.034 0.000 0.998 61 E CA 1.513 57.882 56.400 -0.052 0.000 0.818 61 E CB -0.627 29.030 29.700 -0.070 0.000 0.741 61 E HN 0.727 nan 8.360 nan 0.000 0.477 62 N N 0.081 118.763 118.700 -0.030 0.000 2.463 62 N HA -0.038 4.719 4.740 0.029 0.000 0.181 62 N C 0.708 176.208 175.510 -0.016 0.000 1.078 62 N CA 0.505 53.541 53.050 -0.023 0.000 0.902 62 N CB 0.325 38.798 38.487 -0.022 0.000 0.970 62 N HN 0.077 nan 8.380 nan 0.000 0.451 63 D N 0.206 120.597 120.400 -0.014 0.000 2.305 63 D HA 0.086 4.744 4.640 0.029 0.000 0.206 63 D C 0.490 176.793 176.300 0.005 0.000 0.974 63 D CA 0.550 54.546 54.000 -0.006 0.000 0.871 63 D CB 0.689 41.483 40.800 -0.009 0.000 0.947 63 D HN 0.213 nan 8.370 nan 0.000 0.516 64 L N 0.342 121.568 121.223 0.006 0.000 2.335 64 L HA 0.625 4.982 4.340 0.029 0.000 0.268 64 L C -0.316 176.573 176.870 0.032 0.000 1.016 64 L CA -0.903 53.952 54.840 0.025 0.000 0.805 64 L CB 2.214 44.285 42.059 0.020 0.000 1.311 64 L HN -0.163 nan 8.230 nan 0.000 0.456 65 L N 0.889 122.152 121.223 0.068 0.000 2.556 65 L HA 0.704 5.061 4.340 0.029 0.000 0.257 65 L C -1.605 175.339 176.870 0.124 0.000 0.955 65 L CA -0.701 54.178 54.840 0.065 0.000 0.850 65 L CB 2.399 44.479 42.059 0.035 0.000 1.398 65 L HN 0.421 nan 8.230 nan 0.000 0.412 66 V N 0.684 120.654 119.914 0.093 0.000 2.735 66 V HA 0.700 4.837 4.120 0.029 0.000 0.310 66 V C -0.864 175.293 176.094 0.106 0.000 1.061 66 V CA -0.656 61.721 62.300 0.127 0.000 0.913 66 V CB 1.886 33.766 31.823 0.094 0.000 1.005 66 V HN 0.859 nan 8.190 nan 0.000 0.428 67 R N 3.489 124.080 120.500 0.152 0.000 2.387 67 R HA 0.756 5.114 4.340 0.029 0.000 0.314 67 R C -1.589 174.772 176.300 0.101 0.000 0.958 67 R CA -0.613 55.540 56.100 0.088 0.000 0.846 67 R CB 1.954 32.300 30.300 0.078 0.000 1.147 67 R HN 0.740 nan 8.270 nan 0.000 0.447 68 I N 0.115 120.738 120.570 0.089 0.000 2.646 68 I HA 0.392 4.579 4.170 0.029 0.000 0.299 68 I C 1.045 177.232 176.117 0.117 0.000 1.036 68 I CA -0.297 61.074 61.300 0.118 0.000 1.074 68 I CB 2.033 40.113 38.000 0.133 0.000 1.258 68 I HN 0.828 nan 8.210 nan 0.000 0.430 69 G N 2.808 111.694 108.800 0.143 0.000 2.147 69 G HA2 -0.271 3.706 3.960 0.029 0.000 0.244 69 G HA3 -0.271 3.706 3.960 0.029 0.000 0.244 69 G C 0.230 175.206 174.900 0.127 0.000 1.005 69 G CA -0.007 45.188 45.100 0.159 0.000 0.713 69 G HN 0.665 nan 8.290 nan 0.000 0.515 70 K N -0.252 120.239 120.400 0.152 0.000 2.248 70 K HA 0.542 4.879 4.320 0.029 0.000 0.281 70 K C 1.014 177.830 176.600 0.359 0.000 1.054 70 K CA -0.470 55.922 56.287 0.174 0.000 0.903 70 K CB 0.509 33.053 32.500 0.073 0.000 1.077 70 K HN 0.354 nan 8.250 nan 0.000 0.474 71 H N 1.372 120.549 119.070 0.178 0.000 2.422 71 H HA 0.295 4.868 4.556 0.029 0.000 0.303 71 H C -0.404 175.106 175.328 0.302 0.000 1.033 71 H CA 0.570 56.719 56.048 0.168 0.000 1.335 71 H CB 0.678 30.435 29.762 -0.007 0.000 1.458 71 H HN 0.418 nan 8.280 nan 0.000 0.556 72 S N -0.048 115.752 115.700 0.166 0.000 2.578 72 S HA 0.780 5.267 4.470 0.029 0.000 0.301 72 S C 0.104 174.830 174.600 0.210 0.000 1.091 72 S CA -0.312 57.982 58.200 0.157 0.000 1.032 72 S CB 1.966 65.206 63.200 0.068 0.000 1.064 72 S HN 0.666 nan 8.310 nan 0.000 0.508 80 E N 2.390 122.597 120.200 0.012 0.000 2.231 80 E HA 0.558 4.925 4.350 0.029 0.000 0.277 80 E C -1.119 175.491 176.600 0.016 0.000 0.999 80 E CA -0.869 55.546 56.400 0.025 0.000 0.827 80 E CB 1.654 31.356 29.700 0.004 0.000 1.101 80 E HN 0.214 nan 8.360 nan 0.000 0.393 81 K N 2.689 123.108 120.400 0.032 0.000 2.208 81 K HA 0.519 4.856 4.320 0.029 0.000 0.247 81 K C -0.406 176.196 176.600 0.005 0.000 0.953 81 K CA -0.821 55.476 56.287 0.017 0.000 0.837 81 K CB 1.734 34.253 32.500 0.032 0.000 1.131 81 K HN 0.588 nan 8.250 nan 0.000 0.431 82 I N 0.738 121.298 120.570 -0.017 0.000 2.406 82 I HA 0.188 4.375 4.170 0.029 0.000 0.290 82 I C -0.090 176.017 176.117 -0.017 0.000 0.999 82 I CA -0.510 60.773 61.300 -0.030 0.000 1.124 82 I CB 2.006 39.964 38.000 -0.071 0.000 1.289 82 I HN 0.419 nan 8.210 nan 0.000 0.441 83 S N 7.020 122.719 115.700 -0.003 0.000 2.542 83 S HA 0.673 5.161 4.470 0.029 0.000 0.293 83 S C -0.429 174.165 174.600 -0.009 0.000 1.089 83 S CA -0.830 57.366 58.200 -0.007 0.000 0.961 83 S CB 1.272 64.474 63.200 0.003 0.000 1.062 83 S HN 0.401 nan 8.310 nan 0.000 0.483 84 M N 3.405 122.992 119.600 -0.022 0.000 2.359 84 M HA 0.443 4.941 4.480 0.029 0.000 0.322 84 M C -0.637 175.644 176.300 -0.032 0.000 1.166 84 M CA -0.367 54.919 55.300 -0.025 0.000 1.067 84 M CB 0.618 33.199 32.600 -0.031 0.000 1.523 84 M HN 0.545 nan 8.290 nan 0.000 0.467 85 L N 1.068 122.272 121.223 -0.032 0.000 2.295 85 L HA 0.271 4.628 4.340 0.029 0.000 0.285 85 L C 1.389 178.222 176.870 -0.062 0.000 1.035 85 L CA -0.203 54.610 54.840 -0.045 0.000 0.806 85 L CB 1.297 43.338 42.059 -0.031 0.000 1.214 85 L HN 0.820 nan 8.230 nan 0.000 0.426 86 E N 2.397 122.547 120.200 -0.084 0.000 2.051 86 E HA -0.072 4.295 4.350 0.029 0.000 0.189 86 E C 0.151 176.698 176.600 -0.088 0.000 0.979 86 E CA 0.968 57.320 56.400 -0.080 0.000 0.803 86 E CB 0.589 30.231 29.700 -0.097 0.000 0.761 86 E HN 0.447 nan 8.360 nan 0.000 0.451 87 K N -0.459 119.875 120.400 -0.110 0.000 2.575 87 K HA 0.445 4.782 4.320 0.029 0.000 0.279 87 K C -1.883 174.563 176.600 -0.257 0.000 0.969 87 K CA -0.499 55.653 56.287 -0.225 0.000 0.868 87 K CB 1.478 33.801 32.500 -0.295 0.000 1.457 87 K HN 0.021 nan 8.250 nan 0.000 0.426 88 I N 3.033 123.344 120.570 -0.432 0.000 2.465 88 I HA 0.403 4.590 4.170 0.029 0.000 0.291 88 I C -1.158 174.684 176.117 -0.458 0.000 1.014 88 I CA -0.906 60.243 61.300 -0.253 0.000 1.093 88 I CB 1.538 39.472 38.000 -0.110 0.000 1.267 88 I HN 0.504 nan 8.210 nan 0.000 0.431 89 Y N 5.080 125.459 120.300 0.131 0.000 2.363 89 Y HA 0.444 5.011 4.550 0.029 0.000 0.325 89 Y C -0.166 175.947 175.900 0.354 0.000 0.984 89 Y CA -0.907 57.305 58.100 0.186 0.000 1.248 89 Y CB 1.504 40.047 38.460 0.139 0.000 1.116 89 Y HN 0.152 nan 8.280 nan 0.000 0.470 90 V N 3.531 123.650 119.914 0.342 0.000 2.546 90 V HA 0.073 4.211 4.120 0.029 0.000 0.284 90 V C 0.518 176.720 176.094 0.180 0.000 1.050 90 V CA -0.773 61.656 62.300 0.216 0.000 0.981 90 V CB 0.674 32.571 31.823 0.123 0.000 0.990 90 V HN 0.690 nan 8.190 nan 0.000 0.474 91 H N 8.313 127.191 119.070 -0.318 0.000 3.094 91 H HA 0.012 4.585 4.556 0.029 0.000 0.320 91 H C -1.382 173.817 175.328 -0.215 0.000 1.000 91 H CA -0.971 54.611 56.048 -0.776 0.000 1.413 91 H CB 1.541 30.722 29.762 -0.969 0.000 1.405 91 H HN 0.423 nan 8.280 nan 0.000 0.586 92 P HA -0.168 nan 4.420 nan 0.000 0.216 92 P C 0.559 177.950 177.300 0.151 0.000 1.153 92 P CA 1.444 64.561 63.100 0.028 0.000 0.858 92 P CB 0.207 31.891 31.700 -0.027 0.000 0.789 93 R N -1.464 119.226 120.500 0.316 0.000 2.555 93 R HA 0.112 4.470 4.340 0.029 0.000 0.272 93 R C 0.203 176.564 176.300 0.102 0.000 1.089 93 R CA -0.444 55.758 56.100 0.171 0.000 1.126 93 R CB -0.685 29.695 30.300 0.134 0.000 1.250 93 R HN 0.250 nan 8.270 nan 0.000 0.551 94 Y N 1.325 121.645 120.300 0.033 0.000 2.350 94 Y HA 0.240 4.807 4.550 0.028 0.000 0.340 94 Y C -0.549 175.353 175.900 0.003 0.000 1.006 94 Y CA -1.195 56.895 58.100 -0.017 0.000 1.166 94 Y CB 0.557 39.026 38.460 0.014 0.000 1.168 94 Y HN -0.112 nan 8.280 nan 0.000 0.502 95 N N 8.339 126.664 118.700 -0.625 0.000 2.682 95 N HA 0.068 4.825 4.740 0.029 0.000 0.252 95 N C -0.677 174.389 175.510 -0.740 0.000 1.081 95 N CA -0.704 51.969 53.050 -0.629 0.000 0.844 95 N CB 0.347 38.589 38.487 -0.408 0.000 1.167 95 N HN 0.865 nan 8.380 nan 0.000 0.523 96 W N 5.640 126.442 121.300 -0.830 0.000 1.354 96 W HA 0.004 4.681 4.660 0.028 0.000 0.565 96 W C 0.292 176.638 176.519 -0.287 0.000 0.599 96 W CA -0.136 56.919 57.345 -0.484 0.000 2.529 96 W CB -1.224 28.101 29.460 -0.224 0.000 1.107 96 W HN 0.629 nan 8.180 nan 0.000 0.169 97 E N 0.456 120.456 120.200 -0.334 0.000 3.871 97 E HA -0.429 3.939 4.350 0.029 0.000 0.251 97 E C 0.930 177.386 176.600 -0.240 0.000 1.260 97 E CA 2.368 58.608 56.400 -0.267 0.000 2.039 97 E CB -1.667 27.869 29.700 -0.272 0.000 1.794 97 E HN 0.537 nan 8.360 nan 0.000 0.307 98 N N 0.780 119.333 118.700 -0.246 0.000 2.104 98 N HA 0.254 5.012 4.740 0.029 0.000 0.227 98 N C 0.754 176.081 175.510 -0.305 0.000 1.321 98 N CA 0.616 53.499 53.050 -0.279 0.000 0.877 98 N CB 0.784 39.147 38.487 -0.207 0.000 1.117 98 N HN 0.322 nan 8.380 nan 0.000 0.486 99 L N 0.522 121.640 121.223 -0.176 0.000 4.609 99 L HA -0.153 4.205 4.340 0.029 0.000 0.396 99 L C -0.751 176.186 176.870 0.112 0.000 1.028 99 L CA 0.244 55.086 54.840 0.003 0.000 1.232 99 L CB -2.068 39.898 42.059 -0.155 0.000 2.071 99 L HN 0.375 nan 8.230 nan 0.000 0.613 100 D N 0.929 121.342 120.400 0.022 0.000 2.443 100 D HA 0.360 5.018 4.640 0.029 0.000 0.239 100 D C 0.909 177.241 176.300 0.053 0.000 1.136 100 D CA 0.616 54.634 54.000 0.031 0.000 0.879 100 D CB 0.393 41.172 40.800 -0.036 0.000 1.195 100 D HN 0.231 nan 8.370 nan 0.000 0.443 101 R N 1.246 121.734 120.500 -0.020 0.000 3.422 101 R HA -0.206 4.151 4.340 0.029 0.000 0.267 101 R C -0.771 175.489 176.300 -0.065 0.000 1.074 101 R CA 0.542 56.532 56.100 -0.182 0.000 0.718 101 R CB -1.695 28.288 30.300 -0.528 0.000 1.157 101 R HN 0.437 nan 8.270 nan 0.000 0.440 102 D N 1.321 121.759 120.400 0.063 0.000 2.441 102 D HA 0.300 4.957 4.640 0.029 0.000 0.243 102 D C -0.200 176.076 176.300 -0.040 0.000 1.257 102 D CA 0.331 54.352 54.000 0.033 0.000 1.027 102 D CB 0.142 41.072 40.800 0.217 0.000 1.084 102 D HN 0.381 nan 8.370 nan 0.000 0.514 103 I N 1.254 121.732 120.570 -0.153 0.000 2.775 103 I HA 0.638 4.826 4.170 0.029 0.000 0.295 103 I C -1.843 174.264 176.117 -0.016 0.000 1.287 103 I CA -0.595 60.686 61.300 -0.032 0.000 1.029 103 I CB 1.760 39.783 38.000 0.039 0.000 1.282 103 I HN 0.297 nan 8.210 nan 0.000 0.426 104 A N 7.210 130.129 122.820 0.165 0.000 2.520 104 A HA 0.778 5.115 4.320 0.029 0.000 0.298 104 A C -2.087 175.729 177.584 0.386 0.000 1.051 104 A CA -0.488 51.725 52.037 0.293 0.000 0.690 104 A CB 1.689 20.759 19.000 0.115 0.000 1.281 104 A HN 0.630 nan 8.150 nan 0.000 0.402 105 L N 1.920 123.439 121.223 0.493 0.000 2.329 105 L HA 0.607 4.965 4.340 0.029 0.000 0.279 105 L C -0.994 176.176 176.870 0.499 0.000 1.014 105 L CA -0.565 54.539 54.840 0.441 0.000 0.814 105 L CB 1.662 43.882 42.059 0.268 0.000 1.257 105 L HN 0.632 nan 8.230 nan 0.000 0.424 106 L N 3.806 125.289 121.223 0.434 0.000 2.325 106 L HA 0.507 4.864 4.340 0.029 0.000 0.281 106 L C -0.356 176.615 176.870 0.169 0.000 1.004 106 L CA -0.615 54.389 54.840 0.274 0.000 0.823 106 L CB 1.797 43.949 42.059 0.155 0.000 1.236 106 L HN 0.498 nan 8.230 nan 0.000 0.415 107 K N 4.165 124.537 120.400 -0.047 0.000 2.234 107 K HA 0.524 4.861 4.320 0.029 0.000 0.277 107 K C -0.667 175.753 176.600 -0.299 0.000 1.038 107 K CA -0.590 55.368 56.287 -0.548 0.000 0.888 107 K CB 0.963 33.032 32.500 -0.717 0.000 1.091 107 K HN 0.538 nan 8.250 nan 0.000 0.467 108 L N 4.668 125.714 121.223 -0.295 0.000 2.426 108 L HA 0.098 4.455 4.340 0.029 0.000 0.271 108 L C 1.656 178.431 176.870 -0.159 0.000 1.169 108 L CA -0.122 54.622 54.840 -0.160 0.000 0.836 108 L CB 0.640 42.632 42.059 -0.112 0.000 1.112 108 L HN 0.759 nan 8.230 nan 0.000 0.465 109 K N 1.661 122.000 120.400 -0.101 0.000 2.032 109 K HA -0.143 4.194 4.320 0.029 0.000 0.209 109 K C 0.337 176.887 176.600 -0.083 0.000 1.048 109 K CA 1.583 57.820 56.287 -0.083 0.000 0.927 109 K CB 0.140 32.606 32.500 -0.057 0.000 0.712 109 K HN 0.599 nan 8.250 nan 0.000 0.441 110 K N 0.558 120.912 120.400 -0.077 0.000 2.426 110 K HA 0.360 4.698 4.320 0.029 0.000 0.251 110 K C -2.895 173.656 176.600 -0.081 0.000 0.941 110 K CA -2.021 54.222 56.287 -0.073 0.000 0.808 110 K CB 1.911 34.379 32.500 -0.054 0.000 1.265 110 K HN -0.241 nan 8.250 nan 0.000 0.432 111 P HA -0.101 nan 4.420 nan 0.000 0.267 111 P C -0.541 176.701 177.300 -0.097 0.000 1.200 111 P CA -0.429 62.609 63.100 -0.103 0.000 0.772 111 P CB 0.944 32.573 31.700 -0.118 0.000 0.855 112 V N 4.960 124.818 119.914 -0.093 0.000 2.370 112 V HA 0.316 4.453 4.120 0.029 0.000 0.279 112 V C -2.113 173.888 176.094 -0.155 0.000 1.029 112 V CA -2.613 59.654 62.300 -0.055 0.000 0.870 112 V CB 1.114 32.965 31.823 0.046 0.000 0.984 112 V HN 0.515 nan 8.190 nan 0.000 0.451 113 P HA 0.196 nan 4.420 nan 0.000 0.271 113 P C -0.735 176.565 177.300 -0.001 0.000 1.216 113 P CA -0.028 62.972 63.100 -0.166 0.000 0.771 113 P CB 0.436 32.096 31.700 -0.067 0.000 0.864 114 F N 1.065 121.053 119.950 0.063 0.000 2.403 114 F HA 0.391 4.936 4.527 0.030 0.000 0.320 114 F C 1.664 177.516 175.800 0.086 0.000 1.176 114 F CA -0.001 58.054 58.000 0.091 0.000 1.206 114 F CB 0.197 39.269 39.000 0.121 0.000 1.235 114 F HN 0.444 nan 8.300 nan 0.000 0.565 115 S N -0.909 114.975 115.700 0.306 0.000 2.800 115 S HA 0.315 4.803 4.470 0.029 0.000 0.293 115 S C -0.035 174.569 174.600 0.006 0.000 1.209 115 S CA -0.747 57.543 58.200 0.149 0.000 0.884 115 S CB 1.108 64.408 63.200 0.167 0.000 1.244 115 S HN 0.374 nan 8.310 nan 0.000 0.540 116 D N -0.067 120.221 120.400 -0.187 0.000 2.312 116 D HA 0.081 4.738 4.640 0.029 0.000 0.211 116 D C 0.369 176.222 176.300 -0.744 0.000 0.964 116 D CA 1.344 55.021 54.000 -0.538 0.000 0.877 116 D CB -0.213 40.086 40.800 -0.834 0.000 0.924 116 D HN 0.584 nan 8.370 nan 0.000 0.515 117 Y N -0.656 119.645 120.300 0.002 0.000 2.500 117 Y HA 0.388 4.955 4.550 0.028 0.000 0.246 117 Y C 0.499 176.409 175.900 0.017 0.000 1.146 117 Y CA -0.266 57.823 58.100 -0.019 0.000 1.230 117 Y CB 0.968 39.428 38.460 -0.000 0.000 1.214 117 Y HN -0.220 nan 8.280 nan 0.000 0.526 118 I N 0.681 121.345 120.570 0.157 0.000 2.517 118 I HA 0.283 4.470 4.170 0.029 0.000 0.280 118 I C -1.306 174.915 176.117 0.173 0.000 1.061 118 I CA -0.418 61.000 61.300 0.197 0.000 1.091 118 I CB 1.228 39.390 38.000 0.270 0.000 1.205 118 I HN 0.064 nan 8.210 nan 0.000 0.459 119 H N 7.140 126.171 119.070 -0.066 0.000 3.029 119 H HA 0.473 5.046 4.556 0.029 0.000 0.358 119 H C -2.907 172.374 175.328 -0.078 0.000 1.129 119 H CA -1.250 54.624 56.048 -0.290 0.000 1.230 119 H CB 3.168 32.834 29.762 -0.161 0.000 1.827 119 H HN 0.168 nan 8.280 nan 0.000 0.530 120 P HA 0.083 nan 4.420 nan 0.000 0.274 120 P C -0.551 176.726 177.300 -0.038 0.000 1.231 120 P CA -0.270 62.718 63.100 -0.187 0.000 0.790 120 P CB 1.792 33.315 31.700 -0.295 0.000 0.951 121 V N 2.523 122.363 119.914 -0.122 0.000 2.863 121 V HA 0.248 4.385 4.120 0.029 0.000 0.307 121 V C -0.038 175.861 176.094 -0.325 0.000 1.061 121 V CA -0.434 61.539 62.300 -0.546 0.000 1.024 121 V CB 1.301 32.501 31.823 -1.038 0.000 1.049 121 V HN 0.702 nan 8.190 nan 0.000 0.471 122 C N 5.020 124.084 119.300 -0.394 0.000 2.459 122 C HA 0.519 4.996 4.460 0.029 0.000 0.374 122 C C 0.151 175.082 174.990 -0.098 0.000 1.241 122 C CA -0.792 58.036 59.018 -0.317 0.000 2.352 122 C CB 0.177 27.465 27.740 -0.752 0.000 2.490 122 C HN 0.729 nan 8.230 nan 0.000 0.583 123 L N 4.699 125.959 121.223 0.062 0.000 2.325 123 L HA 0.417 4.774 4.340 0.029 0.000 0.279 123 L C -1.783 175.310 176.870 0.373 0.000 1.054 123 L CA -1.342 53.614 54.840 0.194 0.000 0.804 123 L CB 1.130 43.277 42.059 0.147 0.000 1.200 123 L HN 0.485 nan 8.230 nan 0.000 0.436 124 P HA 0.086 nan 4.420 nan 0.000 0.272 124 P C -1.582 175.836 177.300 0.197 0.000 1.223 124 P CA -0.337 62.894 63.100 0.219 0.000 0.784 124 P CB 0.938 32.702 31.700 0.106 0.000 0.923 125 D N 0.557 120.914 120.400 -0.073 0.000 2.449 125 D HA 0.224 4.881 4.640 0.029 0.000 0.250 125 D C 1.025 177.019 176.300 -0.509 0.000 1.050 125 D CA -0.858 53.108 54.000 -0.057 0.000 1.024 125 D CB 0.647 41.430 40.800 -0.028 0.000 1.218 125 D HN 0.079 nan 8.370 nan 0.000 0.566 126 K N -0.341 119.827 120.400 -0.386 0.000 2.032 126 K HA -0.237 4.100 4.320 0.029 0.000 0.209 126 K C 1.941 178.290 176.600 -0.418 0.000 1.048 126 K CA 2.065 58.026 56.287 -0.544 0.000 0.927 126 K CB -0.329 32.117 32.500 -0.091 0.000 0.712 126 K HN 0.545 nan 8.250 nan 0.000 0.441 127 Q N -0.168 119.473 119.800 -0.266 0.000 2.167 127 Q HA -0.051 4.307 4.340 0.029 0.000 0.202 127 Q C 0.000 175.837 176.000 -0.272 0.000 0.970 127 Q CA 1.218 56.890 55.803 -0.218 0.000 0.855 127 Q CB -1.133 27.518 28.738 -0.145 0.000 0.911 127 Q HN 0.113 nan 8.270 nan 0.000 0.438 128 T N 2.965 117.303 114.554 -0.360 0.000 2.765 128 T HA 0.303 4.670 4.350 0.029 0.000 0.284 128 T C 0.903 175.379 174.700 -0.373 0.000 0.946 128 T CA 0.527 62.369 62.100 -0.429 0.000 1.185 128 T CB 0.221 68.668 68.868 -0.702 0.000 0.887 128 T HN 0.449 nan 8.240 nan 0.000 0.532 129 L N 0.970 122.106 121.223 -0.144 0.000 2.260 129 L HA -0.140 4.218 4.340 0.029 0.000 0.472 129 L C 0.738 177.493 176.870 -0.191 0.000 0.712 129 L CA 0.275 55.086 54.840 -0.048 0.000 3.149 129 L CB -1.073 40.960 42.059 -0.043 0.000 0.710 129 L HN 0.449 nan 8.230 nan 0.000 0.750 130 L N 3.016 124.063 121.223 -0.293 0.000 2.376 130 L HA 0.254 4.612 4.340 0.029 0.000 0.250 130 L C 0.570 177.179 176.870 -0.436 0.000 1.335 130 L CA 1.142 55.739 54.840 -0.404 0.000 1.214 130 L CB -0.544 41.224 42.059 -0.485 0.000 1.395 130 L HN 0.045 nan 8.230 nan 0.000 0.424 131 R N 2.562 122.737 120.500 -0.542 0.000 2.686 131 R HA 0.716 5.073 4.340 0.029 0.000 0.283 131 R C -0.218 175.811 176.300 -0.451 0.000 0.978 131 R CA -0.811 54.927 56.100 -0.602 0.000 0.897 131 R CB 1.313 31.033 30.300 -0.966 0.000 1.192 131 R HN 0.431 nan 8.270 nan 0.000 0.457 132 A N 1.153 123.802 122.820 -0.286 0.000 2.580 132 A HA 0.330 4.668 4.320 0.029 0.000 0.244 132 A C 1.365 178.916 177.584 -0.056 0.000 1.045 132 A CA 1.405 53.346 52.037 -0.160 0.000 0.761 132 A CB -0.649 18.275 19.000 -0.126 0.000 0.962 132 A HN 1.028 nan 8.150 nan 0.000 0.512 133 G N 1.134 109.936 108.800 0.004 0.000 2.317 133 G HA2 -0.238 3.740 3.960 0.029 0.000 0.227 133 G HA3 -0.238 3.740 3.960 0.029 0.000 0.227 133 G C 0.144 175.168 174.900 0.206 0.000 1.042 133 G CA 0.321 45.481 45.100 0.099 0.000 0.623 133 G HN 0.842 nan 8.290 nan 0.000 0.509 134 Y N 2.320 122.580 120.300 -0.065 0.000 2.511 134 Y HA 0.504 5.069 4.550 0.024 0.000 0.332 134 Y C 1.213 177.096 175.900 -0.029 0.000 1.177 134 Y CA -0.382 57.687 58.100 -0.053 0.000 1.422 134 Y CB 0.585 39.000 38.460 -0.075 0.000 1.271 134 Y HN 0.147 nan 8.280 nan 0.000 0.550 135 K N 2.069 122.524 120.400 0.092 0.000 2.156 135 K HA 0.625 4.962 4.320 0.029 0.000 0.271 135 K C 0.337 176.944 176.600 0.011 0.000 0.995 135 K CA -0.539 55.780 56.287 0.054 0.000 0.890 135 K CB 1.386 33.906 32.500 0.034 0.000 1.073 135 K HN 0.855 nan 8.250 nan 0.000 0.454 136 G N 1.318 110.055 108.800 -0.106 0.000 2.644 136 G HA2 0.515 4.492 3.960 0.029 0.000 0.307 136 G HA3 0.515 4.492 3.960 0.029 0.000 0.307 136 G C -1.294 173.240 174.900 -0.610 0.000 1.250 136 G CA -0.648 44.098 45.100 -0.590 0.000 0.996 136 G HN 0.521 nan 8.290 nan 0.000 0.489 137 R N -0.519 119.634 120.500 -0.579 0.000 2.599 137 R HA 0.641 4.998 4.340 0.029 0.000 0.295 137 R C -1.600 174.525 176.300 -0.291 0.000 0.963 137 R CA -0.454 55.481 56.100 -0.275 0.000 0.883 137 R CB 2.137 32.440 30.300 0.005 0.000 1.171 137 R HN 0.321 nan 8.270 nan 0.000 0.450 138 V N 3.118 122.936 119.914 -0.160 0.000 2.604 138 V HA 0.500 4.638 4.120 0.029 0.000 0.305 138 V C -0.367 175.685 176.094 -0.070 0.000 1.043 138 V CA -0.578 61.712 62.300 -0.017 0.000 0.888 138 V CB 2.092 33.995 31.823 0.134 0.000 0.995 138 V HN 1.012 nan 8.190 nan 0.000 0.429 139 T N 0.697 115.237 114.554 -0.024 0.000 2.907 139 T HA 0.964 5.331 4.350 0.029 0.000 0.292 139 T C -0.170 174.494 174.700 -0.059 0.000 1.043 139 T CA -0.407 61.629 62.100 -0.108 0.000 1.003 139 T CB 2.143 70.938 68.868 -0.121 0.000 1.084 139 T HN 1.370 nan 8.240 nan 0.000 0.483 140 G N -0.375 108.330 108.800 -0.159 0.000 2.338 140 G HA2 0.412 4.390 3.960 0.029 0.000 0.295 140 G HA3 0.412 4.390 3.960 0.029 0.000 0.295 140 G C -1.829 172.952 174.900 -0.199 0.000 1.461 140 G CA -0.972 44.087 45.100 -0.068 0.000 0.817 140 G HN 0.675 nan 8.290 nan 0.000 0.556 141 W N 1.068 122.339 121.300 -0.048 0.000 3.067 141 W HA 0.498 5.177 4.660 0.031 0.000 0.417 141 W C 1.358 177.848 176.519 -0.048 0.000 1.029 141 W CA -0.056 57.257 57.345 -0.053 0.000 1.992 141 W CB 0.750 30.175 29.460 -0.059 0.000 1.122 141 W HN 0.838 nan 8.180 nan 0.000 0.681 142 G N 1.075 109.942 108.800 0.112 0.000 2.716 142 G HA2 -0.059 3.918 3.960 0.029 0.000 0.251 142 G HA3 -0.059 3.918 3.960 0.029 0.000 0.251 142 G C 0.371 175.304 174.900 0.055 0.000 1.224 142 G CA -0.576 44.567 45.100 0.071 0.000 0.891 142 G HN -0.018 nan 8.290 nan 0.000 0.561 143 N N 0.005 118.732 118.700 0.045 0.000 2.412 143 N HA -0.022 4.735 4.740 0.029 0.000 0.258 143 N C 1.622 177.147 175.510 0.025 0.000 1.236 143 N CA -0.031 53.041 53.050 0.038 0.000 0.882 143 N CB 1.384 39.892 38.487 0.034 0.000 1.066 143 N HN 0.348 nan 8.380 nan 0.000 0.465 144 L N 0.917 122.153 121.223 0.022 0.000 2.141 144 L HA -0.044 4.314 4.340 0.029 0.000 0.209 144 L C 1.061 177.942 176.870 0.018 0.000 1.094 144 L CA 1.012 55.859 54.840 0.011 0.000 0.763 144 L CB -0.053 42.012 42.059 0.011 0.000 0.908 144 L HN 0.264 nan 8.230 nan 0.000 0.437 145 R N 0.030 120.543 120.500 0.022 0.000 2.445 145 R HA 0.253 4.610 4.340 0.029 0.000 0.308 145 R C 1.012 177.327 176.300 0.025 0.000 0.961 145 R CA 0.515 56.629 56.100 0.023 0.000 0.862 145 R CB 1.455 31.768 30.300 0.022 0.000 1.144 145 R HN 0.023 nan 8.270 nan 0.000 0.447 146 E N 1.285 121.501 120.200 0.026 0.000 2.301 146 E HA -0.179 4.188 4.350 0.029 0.000 0.202 146 E C 0.808 177.424 176.600 0.026 0.000 1.017 146 E CA 2.149 58.565 56.400 0.027 0.000 0.831 146 E CB 0.042 29.758 29.700 0.027 0.000 0.742 146 E HN 0.631 nan 8.360 nan 0.000 0.491 151 Q N 3.530 123.362 119.800 0.053 0.000 2.248 151 Q HA 0.662 5.019 4.340 0.029 0.000 0.263 151 Q C -2.679 173.375 176.000 0.090 0.000 1.007 151 Q CA -1.718 54.132 55.803 0.079 0.000 0.877 151 Q CB 1.658 30.453 28.738 0.095 0.000 1.315 151 Q HN 0.028 nan 8.270 nan 0.000 0.454 152 P HA 0.071 nan 4.420 nan 0.000 0.278 152 P C -0.330 177.091 177.300 0.202 0.000 1.258 152 P CA -0.500 62.654 63.100 0.091 0.000 0.811 152 P CB 1.608 33.296 31.700 -0.020 0.000 1.063 153 S N -0.516 115.262 115.700 0.130 0.000 2.502 153 S HA 0.197 4.684 4.470 0.029 0.000 0.215 153 S C 0.554 175.286 174.600 0.219 0.000 1.009 153 S CA -0.060 58.256 58.200 0.194 0.000 0.908 153 S CB -0.078 63.176 63.200 0.089 0.000 0.801 153 S HN 0.265 nan 8.310 nan 0.000 0.505 154 V N 2.314 122.183 119.914 -0.077 0.000 2.789 154 V HA 0.469 4.606 4.120 0.029 0.000 0.311 154 V C -0.444 175.086 176.094 -0.940 0.000 1.073 154 V CA -1.129 60.921 62.300 -0.416 0.000 0.921 154 V CB 1.805 33.426 31.823 -0.337 0.000 1.009 154 V HN 0.443 nan 8.190 nan 0.000 0.426 155 L N 4.482 124.834 121.223 -1.451 0.000 2.615 155 L HA 0.063 4.420 4.340 0.029 0.000 0.284 155 L C 0.243 176.657 176.870 -0.761 0.000 1.237 155 L CA 1.193 55.154 54.840 -1.465 0.000 0.905 155 L CB 0.148 41.699 42.059 -0.847 0.000 1.149 155 L HN 0.656 nan 8.230 nan 0.000 0.499 156 Q N 4.135 123.539 119.800 -0.660 0.000 2.226 156 Q HA 0.644 5.001 4.340 0.029 0.000 0.256 156 Q C -0.762 174.962 176.000 -0.461 0.000 0.962 156 Q CA -0.461 55.070 55.803 -0.454 0.000 0.887 156 Q CB 2.177 30.708 28.738 -0.345 0.000 1.282 156 Q HN 0.622 nan 8.270 nan 0.000 0.449 157 V N -0.634 118.906 119.914 -0.623 0.000 3.007 157 V HA 0.899 5.036 4.120 0.029 0.000 0.311 157 V C -1.384 174.014 176.094 -1.161 0.000 1.120 157 V CA -0.658 61.213 62.300 -0.715 0.000 0.980 157 V CB 2.364 33.829 31.823 -0.596 0.000 1.033 157 V HN 0.518 nan 8.190 nan 0.000 0.429 158 V N 3.737 123.192 119.914 -0.765 0.000 3.000 158 V HA 0.640 4.777 4.120 0.029 0.000 0.300 158 V C -1.634 174.342 176.094 -0.197 0.000 1.251 158 V CA -0.569 61.331 62.300 -0.667 0.000 0.972 158 V CB 2.623 34.269 31.823 -0.296 0.000 1.065 158 V HN 1.096 nan 8.190 nan 0.000 0.431 159 N N 5.703 124.461 118.700 0.096 0.000 2.408 159 N HA 0.702 5.460 4.740 0.029 0.000 0.280 159 N C -1.193 174.406 175.510 0.149 0.000 1.002 159 N CA -0.218 52.923 53.050 0.151 0.000 0.907 159 N CB 1.920 40.584 38.487 0.296 0.000 1.161 159 N HN 0.591 nan 8.380 nan 0.000 0.488 160 L N 2.544 123.761 121.223 -0.009 0.000 2.381 160 L HA 0.600 4.957 4.340 0.029 0.000 0.268 160 L C -2.354 174.441 176.870 -0.124 0.000 0.997 160 L CA -1.979 52.774 54.840 -0.145 0.000 0.818 160 L CB 2.782 44.858 42.059 0.027 0.000 1.310 160 L HN 0.239 nan 8.230 nan 0.000 0.416 161 P HA 0.277 nan 4.420 nan 0.000 0.285 161 P C -0.478 176.760 177.300 -0.103 0.000 1.259 161 P CA -0.309 62.693 63.100 -0.163 0.000 0.794 161 P CB 1.359 32.918 31.700 -0.234 0.000 0.940 162 I N 2.618 123.167 120.570 -0.036 0.000 2.648 162 I HA 0.046 4.233 4.170 0.029 0.000 0.284 162 I C 0.635 176.653 176.117 -0.165 0.000 1.153 162 I CA -0.088 61.147 61.300 -0.110 0.000 1.426 162 I CB 0.639 38.540 38.000 -0.166 0.000 1.381 162 I HN 0.067 nan 8.210 nan 0.000 0.571 163 V N 5.767 125.542 119.914 -0.231 0.000 2.612 163 V HA 0.168 4.305 4.120 0.029 0.000 0.301 163 V C -0.084 175.874 176.094 -0.226 0.000 1.046 163 V CA -0.911 61.202 62.300 -0.312 0.000 0.946 163 V CB 1.554 32.998 31.823 -0.632 0.000 1.003 163 V HN 0.646 nan 8.190 nan 0.000 0.459 164 E N 2.246 122.334 120.200 -0.186 0.000 2.452 164 E HA 0.035 4.402 4.350 0.029 0.000 0.261 164 E C 1.050 177.591 176.600 -0.098 0.000 0.987 164 E CA 0.145 56.473 56.400 -0.120 0.000 0.926 164 E CB 0.294 29.943 29.700 -0.085 0.000 0.934 164 E HN 0.513 nan 8.360 nan 0.000 0.452 165 R N 3.963 124.433 120.500 -0.051 0.000 2.091 165 R HA -0.131 4.226 4.340 0.029 0.000 0.238 165 R C -0.850 175.462 176.300 0.020 0.000 1.136 165 R CA 1.491 57.591 56.100 -0.000 0.000 0.959 165 R CB -0.807 29.506 30.300 0.022 0.000 0.856 165 R HN 0.457 nan 8.270 nan 0.000 0.437 166 P HA -0.111 nan 4.420 nan 0.000 0.216 166 P C 1.237 178.559 177.300 0.037 0.000 1.153 166 P CA 1.029 64.145 63.100 0.027 0.000 0.848 166 P CB 0.071 31.780 31.700 0.016 0.000 0.787 167 V N -0.713 119.203 119.914 0.003 0.000 2.407 167 V HA -0.280 3.857 4.120 0.029 0.000 0.248 167 V C 2.505 178.621 176.094 0.037 0.000 1.055 167 V CA 1.873 64.178 62.300 0.008 0.000 1.049 167 V CB -1.471 30.306 31.823 -0.077 0.000 0.662 167 V HN 0.215 nan 8.190 nan 0.000 0.455 168 c N -0.095 118.496 118.600 -0.015 0.000 2.436 168 c HA -0.153 4.434 4.570 0.029 0.000 0.277 168 c C 2.762 177.012 174.090 0.266 0.000 1.241 168 c CA 0.991 57.368 56.329 0.079 0.000 1.721 168 c CB -0.963 41.582 42.510 0.059 0.000 2.043 168 c HN 0.532 nan 8.230 nan 0.000 0.472 169 K N 1.213 121.734 120.400 0.200 0.000 2.063 169 K HA -0.151 4.186 4.320 0.029 0.000 0.208 169 K C 2.106 178.810 176.600 0.174 0.000 1.048 169 K CA 1.717 58.118 56.287 0.191 0.000 0.928 169 K CB -0.343 32.232 32.500 0.125 0.000 0.713 169 K HN 0.511 nan 8.250 nan 0.000 0.442 170 A N 1.285 124.196 122.820 0.151 0.000 2.119 170 A HA -0.101 4.237 4.320 0.029 0.000 0.217 170 A C 2.066 179.751 177.584 0.167 0.000 1.153 170 A CA 1.576 53.693 52.037 0.134 0.000 0.692 170 A CB -0.397 18.668 19.000 0.108 0.000 0.799 170 A HN 0.374 nan 8.150 nan 0.000 0.458 171 S N -1.966 113.879 115.700 0.242 0.000 2.522 171 S HA 0.112 4.599 4.470 0.029 0.000 0.227 171 S C 0.757 175.503 174.600 0.244 0.000 0.986 171 S CA 0.950 59.308 58.200 0.264 0.000 0.929 171 S CB -0.333 63.118 63.200 0.420 0.000 0.769 171 S HN 0.518 nan 8.310 nan 0.000 0.529 172 T N -0.210 114.496 114.554 0.252 0.000 2.841 172 T HA 0.522 4.889 4.350 0.029 0.000 0.296 172 T C 0.027 174.804 174.700 0.129 0.000 1.166 172 T CA -0.875 61.351 62.100 0.211 0.000 1.007 172 T CB 1.575 70.620 68.868 0.295 0.000 1.253 172 T HN 0.167 nan 8.240 nan 0.000 0.511 173 R N 0.984 121.530 120.500 0.077 0.000 2.223 173 R HA 0.386 4.743 4.340 0.029 0.000 0.198 173 R C 0.640 176.936 176.300 -0.007 0.000 0.984 173 R CA 0.202 56.320 56.100 0.030 0.000 1.018 173 R CB -0.141 30.164 30.300 0.008 0.000 0.945 173 R HN 0.499 nan 8.270 nan 0.000 0.479 174 I N 2.451 123.001 120.570 -0.032 0.000 2.618 174 I HA -0.020 4.167 4.170 0.029 0.000 0.284 174 I C 0.726 176.803 176.117 -0.066 0.000 1.146 174 I CA -0.199 61.026 61.300 -0.125 0.000 1.425 174 I CB 0.418 38.226 38.000 -0.320 0.000 1.383 174 I HN 0.088 nan 8.210 nan 0.000 0.562 175 R N 6.777 127.229 120.500 -0.081 0.000 2.484 175 R HA 0.242 4.599 4.340 0.029 0.000 0.293 175 R C -0.810 175.486 176.300 -0.007 0.000 1.023 175 R CA -0.001 56.080 56.100 -0.033 0.000 1.037 175 R CB 0.270 30.541 30.300 -0.048 0.000 0.951 175 R HN 0.544 nan 8.270 nan 0.000 0.418 176 I N 5.003 125.607 120.570 0.057 0.000 2.330 176 I HA 0.140 4.327 4.170 0.029 0.000 0.289 176 I C 0.906 177.087 176.117 0.106 0.000 1.001 176 I CA -0.561 60.811 61.300 0.120 0.000 1.193 176 I CB 1.696 39.821 38.000 0.208 0.000 1.345 176 I HN 0.740 nan 8.210 nan 0.000 0.461 177 T N 0.352 114.967 114.554 0.101 0.000 2.810 177 T HA 0.178 4.546 4.350 0.029 0.000 0.277 177 T C 0.728 175.492 174.700 0.106 0.000 0.973 177 T CA -0.611 61.535 62.100 0.077 0.000 0.949 177 T CB 1.056 69.951 68.868 0.046 0.000 1.075 177 T HN 0.485 nan 8.240 nan 0.000 0.537 178 D N 0.340 120.784 120.400 0.073 0.000 2.363 178 D HA -0.013 4.645 4.640 0.029 0.000 0.220 178 D C 0.932 177.289 176.300 0.095 0.000 0.994 178 D CA 0.347 54.394 54.000 0.077 0.000 0.890 178 D CB -0.083 40.732 40.800 0.024 0.000 0.906 178 D HN 0.460 nan 8.370 nan 0.000 0.530 179 N N 0.334 119.095 118.700 0.100 0.000 2.322 179 N HA 0.090 4.848 4.740 0.029 0.000 0.194 179 N C 0.396 176.052 175.510 0.242 0.000 1.126 179 N CA 0.268 53.396 53.050 0.130 0.000 0.845 179 N CB 0.615 39.129 38.487 0.046 0.000 0.976 179 N HN 0.324 nan 8.380 nan 0.000 0.475 180 M N -0.182 119.580 119.600 0.271 0.000 2.691 180 M HA 0.559 5.057 4.480 0.029 0.000 0.293 180 M C -1.151 175.357 176.300 0.347 0.000 1.259 180 M CA -1.110 54.344 55.300 0.257 0.000 0.827 180 M CB 2.481 35.233 32.600 0.255 0.000 1.753 180 M HN -0.091 nan 8.290 nan 0.000 0.465 181 F N -0.428 119.598 119.950 0.126 0.000 2.713 181 F HA 0.848 5.391 4.527 0.027 0.000 0.311 181 F C -1.253 174.493 175.800 -0.091 0.000 1.141 181 F CA -1.438 56.556 58.000 -0.011 0.000 0.939 181 F CB 0.774 39.684 39.000 -0.151 0.000 1.325 181 F HN 0.975 nan 8.300 nan 0.000 0.453 182 c N 1.685 120.263 118.600 -0.038 0.000 2.719 182 c HA 1.047 5.634 4.570 0.029 0.000 0.327 182 c C -0.568 173.400 174.090 -0.204 0.000 1.238 182 c CA -0.042 56.062 56.329 -0.374 0.000 1.727 182 c CB 0.916 42.881 42.510 -0.909 0.000 2.256 182 c HN 1.749 nan 8.230 nan 0.000 0.489 183 A N 1.163 123.883 122.820 -0.166 0.000 2.520 183 A HA 0.794 5.132 4.320 0.029 0.000 0.298 183 A C -1.120 176.482 177.584 0.031 0.000 1.051 183 A CA -0.424 51.556 52.037 -0.095 0.000 0.690 183 A CB 0.635 19.590 19.000 -0.076 0.000 1.281 183 A HN 0.822 nan 8.150 nan 0.000 0.402 184 F N 1.291 121.375 119.950 0.224 0.000 2.380 184 F HA 0.358 4.896 4.527 0.018 0.000 0.325 184 F C 1.673 177.622 175.800 0.248 0.000 1.136 184 F CA -0.356 57.760 58.000 0.192 0.000 1.171 184 F CB 0.925 40.001 39.000 0.126 0.000 1.230 184 F HN 0.539 nan 8.300 nan 0.000 0.554 185 K N 0.640 121.283 120.400 0.404 0.000 2.296 185 K HA -0.017 4.321 4.320 0.029 0.000 0.200 185 K C 0.211 176.929 176.600 0.198 0.000 1.048 185 K CA 0.377 56.848 56.287 0.306 0.000 0.966 185 K CB -0.234 32.402 32.500 0.227 0.000 0.754 185 K HN 0.554 nan 8.250 nan 0.000 0.466 186 K N 0.829 121.036 120.400 -0.321 0.000 5.365 186 K HA -0.261 4.077 4.320 0.029 0.000 0.564 186 K C -0.021 176.220 176.600 -0.598 0.000 2.545 186 K CA 1.084 57.010 56.287 -0.603 0.000 1.976 186 K CB 0.126 31.920 32.500 -1.176 0.000 1.595 186 K HN 0.154 nan 8.250 nan 0.000 0.346 187 R N -0.294 119.988 120.500 -0.363 0.000 3.029 187 R HA 0.788 5.145 4.340 0.029 0.000 0.239 187 R C -0.416 175.951 176.300 0.112 0.000 1.351 187 R CA -0.610 55.458 56.100 -0.055 0.000 1.052 187 R CB 2.115 32.416 30.300 0.002 0.000 1.354 187 R HN 0.811 nan 8.270 nan 0.000 0.499 188 G N 0.841 109.773 108.800 0.220 0.000 2.351 188 G HA2 0.283 4.260 3.960 0.029 0.000 0.472 188 G HA3 0.283 4.260 3.960 0.029 0.000 0.472 188 G C -2.029 173.010 174.900 0.232 0.000 1.570 188 G CA -0.619 44.630 45.100 0.250 0.000 0.921 188 G HN 0.601 nan 8.290 nan 0.000 0.674 189 D N -0.718 119.769 120.400 0.146 0.000 2.798 189 D HA 0.697 5.355 4.640 0.029 0.000 0.265 189 D C 0.083 176.433 176.300 0.084 0.000 1.223 189 D CA 0.662 54.737 54.000 0.125 0.000 0.743 189 D CB 1.241 42.100 40.800 0.099 0.000 1.276 189 D HN 1.316 nan 8.370 nan 0.000 0.421 190 A N 0.286 123.159 122.820 0.088 0.000 2.286 190 A HA 0.690 5.027 4.320 0.029 0.000 0.286 190 A C 0.277 177.883 177.584 0.036 0.000 1.097 190 A CA -0.204 51.868 52.037 0.060 0.000 0.821 190 A CB 0.861 19.904 19.000 0.071 0.000 1.076 190 A HN 0.680 nan 8.150 nan 0.000 0.490 191 c N -0.365 118.255 118.600 0.035 0.000 4.197 191 c HA 0.615 5.202 4.570 0.029 0.000 0.295 191 c C -0.178 173.939 174.090 0.046 0.000 4.338 191 c CA -0.309 56.042 56.329 0.037 0.000 1.690 191 c CB 0.849 43.379 42.510 0.034 0.000 5.072 191 c HN 0.903 nan 8.230 nan 0.000 0.532 192 E N -0.093 120.135 120.200 0.047 0.000 2.194 192 E HA 0.434 4.801 4.350 0.029 0.000 0.284 192 E C 0.589 177.217 176.600 0.047 0.000 1.035 192 E CA 1.071 57.503 56.400 0.053 0.000 0.836 192 E CB 0.708 30.434 29.700 0.044 0.000 1.070 192 E HN 1.213 nan 8.360 nan 0.000 0.401 193 G N 5.296 114.125 108.800 0.050 0.000 2.238 193 G HA2 -0.206 3.771 3.960 0.029 0.000 0.217 193 G HA3 -0.206 3.771 3.960 0.029 0.000 0.217 193 G C 0.670 175.600 174.900 0.051 0.000 0.996 193 G CA 0.215 45.335 45.100 0.033 0.000 0.632 193 G HN 0.575 nan 8.290 nan 0.000 0.503 194 D N 1.017 121.454 120.400 0.062 0.000 2.333 194 D HA 0.197 4.854 4.640 0.029 0.000 0.208 194 D C 1.417 177.766 176.300 0.081 0.000 0.984 194 D CA 0.700 54.743 54.000 0.072 0.000 0.873 194 D CB 0.115 40.951 40.800 0.061 0.000 0.935 194 D HN 0.335 nan 8.370 nan 0.000 0.521 195 S N -0.577 115.176 115.700 0.088 0.000 2.561 195 S HA 0.234 4.721 4.470 0.029 0.000 0.294 195 S C 1.560 176.191 174.600 0.051 0.000 1.294 195 S CA 0.987 59.260 58.200 0.122 0.000 1.055 195 S CB 0.762 64.113 63.200 0.251 0.000 0.819 195 S HN 0.493 nan 8.310 nan 0.000 0.503 196 G N 2.114 110.944 108.800 0.051 0.000 2.267 196 G HA2 -0.213 3.765 3.960 0.029 0.000 0.257 196 G HA3 -0.213 3.765 3.960 0.029 0.000 0.257 196 G C 0.456 175.418 174.900 0.104 0.000 0.998 196 G CA 0.105 45.223 45.100 0.030 0.000 0.620 196 G HN 1.156 nan 8.290 nan 0.000 0.529 197 G N 0.967 109.845 108.800 0.129 0.000 2.606 197 G HA2 0.558 4.536 3.960 0.029 0.000 0.252 197 G HA3 0.558 4.536 3.960 0.029 0.000 0.252 197 G C -1.858 173.183 174.900 0.236 0.000 1.206 197 G CA -0.120 45.085 45.100 0.175 0.000 0.861 197 G HN 0.385 nan 8.290 nan 0.000 0.561 198 P HA 0.294 nan 4.420 nan 0.000 0.286 198 P C -1.418 176.081 177.300 0.331 0.000 1.261 198 P CA -0.515 62.761 63.100 0.292 0.000 0.821 198 P CB 1.509 33.369 31.700 0.268 0.000 1.013 199 F N 4.750 124.819 119.950 0.198 0.000 2.347 199 F HA 0.394 4.937 4.527 0.026 0.000 0.366 199 F C -0.638 175.247 175.800 0.141 0.000 1.107 199 F CA -0.724 57.352 58.000 0.126 0.000 1.058 199 F CB 0.797 39.785 39.000 -0.020 0.000 1.236 199 F HN 0.164 nan 8.300 nan 0.000 0.456 200 V N 4.667 124.550 119.914 -0.051 0.000 2.815 200 V HA 0.712 4.850 4.120 0.029 0.000 0.314 200 V C -0.742 175.418 176.094 0.109 0.000 1.064 200 V CA -0.883 61.489 62.300 0.121 0.000 0.952 200 V CB 2.011 33.972 31.823 0.230 0.000 1.020 200 V HN 0.807 nan 8.190 nan 0.000 0.439 201 M N 3.268 122.984 119.600 0.192 0.000 2.464 201 M HA 0.544 5.041 4.480 0.029 0.000 0.308 201 M C -0.766 175.477 176.300 -0.096 0.000 1.127 201 M CA -0.586 54.750 55.300 0.061 0.000 0.913 201 M CB 2.629 35.253 32.600 0.040 0.000 1.689 201 M HN 0.794 nan 8.290 nan 0.000 0.445 202 K N 1.417 121.497 120.400 -0.533 0.000 2.234 202 K HA 0.348 4.685 4.320 0.029 0.000 0.277 202 K C 0.268 176.622 176.600 -0.410 0.000 1.038 202 K CA -0.149 55.583 56.287 -0.925 0.000 0.888 202 K CB 1.532 33.001 32.500 -1.717 0.000 1.091 202 K HN 0.780 nan 8.250 nan 0.000 0.467 203 S N 3.792 119.375 115.700 -0.195 0.000 2.154 203 S HA -0.176 4.311 4.470 0.029 0.000 0.154 203 S C 0.838 175.358 174.600 -0.133 0.000 1.392 203 S CA 1.301 59.443 58.200 -0.097 0.000 2.418 203 S CB -0.471 62.766 63.200 0.063 0.000 0.325 203 S HN 1.034 nan 8.310 nan 0.000 0.348 204 N N 0.946 119.648 118.700 0.003 0.000 2.300 204 N HA -0.366 4.392 4.740 0.029 0.000 0.235 204 N C -0.277 175.236 175.510 0.004 0.000 1.305 204 N CA 1.054 54.116 53.050 0.020 0.000 0.781 204 N CB -1.547 36.977 38.487 0.061 0.000 1.217 204 N HN 0.626 nan 8.380 nan 0.000 0.603 205 N N -1.347 117.331 118.700 -0.037 0.000 2.713 205 N HA -0.186 4.571 4.740 0.029 0.000 0.251 205 N C -0.571 174.879 175.510 -0.100 0.000 1.117 205 N CA 1.487 54.486 53.050 -0.085 0.000 0.770 205 N CB -0.992 37.472 38.487 -0.039 0.000 1.137 205 N HN 0.660 nan 8.380 nan 0.000 0.566 206 R N -0.940 119.519 120.500 -0.069 0.000 2.500 206 R HA 0.338 4.696 4.340 0.029 0.000 0.277 206 R C -0.174 176.000 176.300 -0.209 0.000 1.026 206 R CA -0.455 55.582 56.100 -0.105 0.000 1.058 206 R CB 0.576 30.752 30.300 -0.205 0.000 1.078 206 R HN 0.058 nan 8.270 nan 0.000 0.509 207 W N 1.915 123.094 121.300 -0.202 0.000 2.338 207 W HA 0.287 4.963 4.660 0.028 0.000 0.307 207 W C -0.569 175.681 176.519 -0.448 0.000 1.167 207 W CA 0.005 57.221 57.345 -0.215 0.000 1.208 207 W CB 0.566 29.885 29.460 -0.235 0.000 1.228 207 W HN 0.414 nan 8.180 nan 0.000 0.499 208 Y N 1.308 121.597 120.300 -0.018 0.000 2.429 208 Y HA 0.248 4.815 4.550 0.029 0.000 0.342 208 Y C 0.227 176.114 175.900 -0.022 0.000 1.004 208 Y CA -1.278 56.791 58.100 -0.052 0.000 1.075 208 Y CB 1.760 40.201 38.460 -0.033 0.000 1.214 208 Y HN 0.294 nan 8.280 nan 0.000 0.455 209 Q N 3.343 123.212 119.800 0.115 0.000 2.377 209 Q HA 0.215 4.573 4.340 0.029 0.000 0.249 209 Q C -0.012 176.133 176.000 0.241 0.000 1.005 209 Q CA -0.455 55.431 55.803 0.138 0.000 0.912 209 Q CB 0.650 29.429 28.738 0.068 0.000 1.223 209 Q HN 0.772 nan 8.270 nan 0.000 0.459 210 M N 1.926 121.713 119.600 0.311 0.000 2.394 210 M HA 0.276 4.773 4.480 0.029 0.000 0.266 210 M C 0.780 177.307 176.300 0.378 0.000 1.098 210 M CA 0.602 56.066 55.300 0.272 0.000 1.149 210 M CB -0.027 32.681 32.600 0.180 0.000 1.369 210 M HN 0.580 nan 8.290 nan 0.000 0.450 211 G N 0.312 109.398 108.800 0.477 0.000 2.725 211 G HA2 0.735 4.713 3.960 0.029 0.000 0.288 211 G HA3 0.735 4.713 3.960 0.029 0.000 0.288 211 G C -1.461 173.662 174.900 0.372 0.000 1.399 211 G CA -0.619 44.714 45.100 0.388 0.000 0.859 211 G HN 0.137 nan 8.290 nan 0.000 0.479 212 I N 0.642 121.391 120.570 0.298 0.000 2.466 212 I HA 0.253 4.441 4.170 0.029 0.000 0.289 212 I C -0.029 176.206 176.117 0.198 0.000 1.026 212 I CA -1.036 60.420 61.300 0.260 0.000 1.078 212 I CB 2.303 40.414 38.000 0.186 0.000 1.249 212 I HN 0.128 nan 8.210 nan 0.000 0.429 213 V N 5.086 125.107 119.914 0.178 0.000 2.509 213 V HA -0.063 4.074 4.120 0.029 0.000 0.297 213 V C 0.962 177.027 176.094 -0.048 0.000 1.014 213 V CA 0.771 62.990 62.300 -0.135 0.000 1.127 213 V CB 0.790 32.609 31.823 -0.007 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 5.325 120.912 115.700 -0.189 0.000 2.738 214 S HA 0.310 4.797 4.470 0.029 0.000 0.216 214 S C 0.010 174.696 174.600 0.143 0.000 0.968 214 S CA 0.074 58.340 58.200 0.109 0.000 0.879 214 S CB 0.465 63.754 63.200 0.147 0.000 0.837 214 S HN 0.872 nan 8.310 nan 0.000 0.622 215 W N -0.297 120.925 121.300 -0.130 0.000 3.066 215 W HA 0.661 5.340 4.660 0.032 0.000 0.330 215 W C -0.776 175.754 176.519 0.018 0.000 1.253 215 W CA -0.861 56.420 57.345 -0.107 0.000 1.187 215 W CB 0.433 29.799 29.460 -0.157 0.000 1.434 215 W HN 0.472 nan 8.180 nan 0.000 0.572 216 G N 1.013 109.950 108.800 0.228 0.000 2.759 216 G HA2 0.478 4.455 3.960 0.029 0.000 0.297 216 G HA3 0.478 4.455 3.960 0.029 0.000 0.297 216 G C -1.667 173.383 174.900 0.250 0.000 1.434 216 G CA -0.777 44.414 45.100 0.152 0.000 0.980 216 G HN 0.394 nan 8.290 nan 0.000 0.531 220 c N 1.751 120.374 118.600 0.039 0.000 2.534 220 c HA 0.676 5.263 4.570 0.029 0.000 0.435 220 c C 0.394 174.504 174.090 0.033 0.000 1.329 220 c CA -0.601 55.750 56.329 0.036 0.000 1.675 220 c CB -2.152 40.379 42.510 0.036 0.000 2.384 220 c HN 0.460 nan 8.230 nan 0.000 0.605 221 R N 1.005 121.504 120.500 -0.002 0.000 3.321 221 R HA 0.098 4.455 4.340 0.029 0.000 0.285 221 R C -1.322 174.942 176.300 -0.060 0.000 1.149 221 R CA -0.427 55.663 56.100 -0.017 0.000 1.191 221 R CB 0.544 30.838 30.300 -0.010 0.000 1.276 221 R HN 0.227 nan 8.270 nan 0.000 0.429 222 K N 0.574 120.949 120.400 -0.042 0.000 2.448 222 K HA 0.192 4.529 4.320 0.029 0.000 0.278 222 K C 1.279 177.812 176.600 -0.112 0.000 1.009 222 K CA 1.493 57.742 56.287 -0.064 0.000 0.995 222 K CB 0.621 33.111 32.500 -0.015 0.000 0.917 222 K HN 0.915 nan 8.250 nan 0.000 0.481 223 G N 2.216 110.889 108.800 -0.212 0.000 2.213 223 G HA2 -0.196 3.782 3.960 0.029 0.000 0.236 223 G HA3 -0.196 3.782 3.960 0.029 0.000 0.236 223 G C -0.052 174.592 174.900 -0.427 0.000 0.991 223 G CA -0.073 44.894 45.100 -0.222 0.000 0.629 223 G HN 0.450 nan 8.290 nan 0.000 0.517 224 K N -0.202 119.895 120.400 -0.505 0.000 2.281 224 K HA 0.787 5.125 4.320 0.029 0.000 0.242 224 K C -1.017 175.138 176.600 -0.742 0.000 0.971 224 K CA -0.688 55.329 56.287 -0.450 0.000 0.834 224 K CB 1.679 34.105 32.500 -0.122 0.000 1.181 224 K HN 0.219 nan 8.250 nan 0.000 0.435 225 Y N -1.328 118.920 120.300 -0.086 0.000 2.545 225 Y HA 0.460 5.022 4.550 0.021 0.000 0.348 225 Y C 0.836 176.452 175.900 -0.474 0.000 1.002 225 Y CA -1.132 56.805 58.100 -0.271 0.000 1.039 225 Y CB 1.814 40.032 38.460 -0.403 0.000 1.271 225 Y HN 0.704 nan 8.280 nan 0.000 0.467 226 G N 1.008 109.682 108.800 -0.210 0.000 2.467 226 G HA2 0.461 4.438 3.960 0.029 0.000 0.257 226 G HA3 0.461 4.438 3.960 0.029 0.000 0.257 226 G C -1.419 173.047 174.900 -0.723 0.000 1.227 226 G CA -0.166 44.726 45.100 -0.347 0.000 0.835 226 G HN 0.330 nan 8.290 nan 0.000 0.556 227 F N 0.126 119.558 119.950 -0.864 0.000 2.480 227 F HA 0.590 5.136 4.527 0.032 0.000 0.329 227 F C -0.394 174.793 175.800 -1.022 0.000 1.091 227 F CA -0.482 56.974 58.000 -0.906 0.000 0.972 227 F CB 2.074 40.198 39.000 -1.460 0.000 1.150 227 F HN 0.326 nan 8.300 nan 0.000 0.467 228 Y N -0.497 119.426 120.300 -0.629 0.000 2.570 228 Y HA 0.466 5.033 4.550 0.028 0.000 0.345 228 Y C 0.067 175.679 175.900 -0.479 0.000 1.014 228 Y CA -1.446 56.254 58.100 -0.667 0.000 1.063 228 Y CB 1.649 39.362 38.460 -1.246 0.000 1.272 228 Y HN 0.383 nan 8.280 nan 0.000 0.477 229 T N 1.907 116.433 114.554 -0.046 0.000 2.832 229 T HA 0.012 4.380 4.350 0.029 0.000 0.296 229 T C -0.302 174.518 174.700 0.200 0.000 0.968 229 T CA -0.252 61.905 62.100 0.095 0.000 1.107 229 T CB -0.139 68.809 68.868 0.134 0.000 0.916 229 T HN 0.445 nan 8.240 nan 0.000 0.517 230 H N 4.638 123.837 119.070 0.215 0.000 3.205 230 H HA 0.144 4.717 4.556 0.029 0.000 0.262 230 H C 1.092 176.578 175.328 0.263 0.000 1.333 230 H CA -0.616 55.647 56.048 0.357 0.000 1.499 230 H CB -0.290 29.657 29.762 0.309 0.000 1.609 230 H HN 0.390 nan 8.280 nan 0.000 0.498 231 V N 5.697 125.876 119.914 0.441 0.000 2.324 231 V HA -0.309 3.828 4.120 0.029 0.000 0.250 231 V C 2.236 178.550 176.094 0.366 0.000 1.060 231 V CA 1.929 64.443 62.300 0.356 0.000 1.042 231 V CB -0.939 31.069 31.823 0.309 0.000 0.650 231 V HN 0.573 nan 8.190 nan 0.000 0.450 232 F N 1.435 121.606 119.950 0.368 0.000 2.134 232 F HA -0.160 4.385 4.527 0.029 0.000 0.299 232 F C 2.512 178.404 175.800 0.154 0.000 1.097 232 F CA 1.670 59.821 58.000 0.252 0.000 1.264 232 F CB -0.356 38.801 39.000 0.263 0.000 1.001 232 F HN -0.018 nan 8.300 nan 0.000 0.479 233 R N 0.009 120.468 120.500 -0.068 0.000 2.293 233 R HA -0.037 4.321 4.340 0.029 0.000 0.219 233 R C 1.232 177.439 176.300 -0.154 0.000 1.091 233 R CA 1.016 56.951 56.100 -0.274 0.000 1.004 233 R CB -0.297 29.832 30.300 -0.285 0.000 0.865 233 R HN 0.373 nan 8.270 nan 0.000 0.469 234 L N -0.364 120.845 121.223 -0.023 0.000 2.959 234 L HA 0.178 4.536 4.340 0.029 0.000 0.259 234 L C 1.737 178.699 176.870 0.153 0.000 1.185 234 L CA -0.131 54.773 54.840 0.107 0.000 0.998 234 L CB 0.207 42.367 42.059 0.168 0.000 1.337 234 L HN -0.023 nan 8.230 nan 0.000 0.555 235 K N 1.507 121.893 120.400 -0.024 0.000 2.209 235 K HA -0.117 4.220 4.320 0.029 0.000 0.204 235 K C 2.067 178.656 176.600 -0.018 0.000 1.048 235 K CA 1.208 57.484 56.287 -0.018 0.000 0.940 235 K CB 0.148 32.581 32.500 -0.113 0.000 0.729 235 K HN 0.346 nan 8.250 nan 0.000 0.451 236 A N 0.633 123.437 122.820 -0.026 0.000 1.877 236 A HA -0.194 4.143 4.320 0.029 0.000 0.216 236 A C 1.881 179.493 177.584 0.047 0.000 1.186 236 A CA 1.403 53.436 52.037 -0.006 0.000 0.620 236 A CB -1.046 17.953 19.000 -0.002 0.000 0.822 236 A HN 0.714 nan 8.150 nan 0.000 0.443 237 W N 0.816 122.087 121.300 -0.048 0.000 2.358 237 W HA -0.177 4.500 4.660 0.029 0.000 0.303 237 W C 1.722 178.184 176.519 -0.096 0.000 1.208 237 W CA 1.881 59.188 57.345 -0.063 0.000 1.274 237 W CB -0.329 29.116 29.460 -0.025 0.000 1.138 237 W HN 0.305 nan 8.180 nan 0.000 0.515 238 I N 0.527 121.013 120.570 -0.140 0.000 2.151 238 I HA -0.420 3.767 4.170 0.029 0.000 0.243 238 I C 2.745 178.564 176.117 -0.497 0.000 1.080 238 I CA 2.129 63.166 61.300 -0.438 0.000 1.339 238 I CB -0.941 36.978 38.000 -0.135 0.000 1.039 238 I HN 0.164 nan 8.210 nan 0.000 0.409 239 Q N 1.328 120.955 119.800 -0.288 0.000 2.077 239 Q HA -0.302 4.055 4.340 0.029 0.000 0.206 239 Q C 2.307 178.125 176.000 -0.303 0.000 0.989 239 Q CA 2.030 57.683 55.803 -0.250 0.000 0.853 239 Q CB -0.074 28.580 28.738 -0.139 0.000 0.907 239 Q HN 0.367 nan 8.270 nan 0.000 0.418 240 K N -0.384 119.835 120.400 -0.302 0.000 2.009 240 K HA -0.166 4.172 4.320 0.029 0.000 0.210 240 K C 2.013 178.383 176.600 -0.383 0.000 1.049 240 K CA 1.742 57.858 56.287 -0.284 0.000 0.929 240 K CB -0.116 32.261 32.500 -0.205 0.000 0.714 240 K HN 0.151 nan 8.250 nan 0.000 0.440 241 V N 1.853 121.404 119.914 -0.604 0.000 2.255 241 V HA -0.285 3.852 4.120 0.029 0.000 0.247 241 V C 2.383 178.141 176.094 -0.560 0.000 1.051 241 V CA 1.942 63.884 62.300 -0.597 0.000 1.018 241 V CB -0.395 30.782 31.823 -1.076 0.000 0.641 241 V HN 0.343 nan 8.190 nan 0.000 0.445 242 I N 0.125 120.237 120.570 -0.764 0.000 2.226 242 I HA -0.235 3.952 4.170 0.029 0.000 0.245 242 I C 2.265 178.214 176.117 -0.281 0.000 1.100 242 I CA 1.620 62.496 61.300 -0.707 0.000 1.374 242 I CB -0.495 37.016 38.000 -0.814 0.000 1.057 242 I HN 0.333 nan 8.210 nan 0.000 0.413 243 D N 0.171 120.411 120.400 -0.267 0.000 2.117 243 D HA -0.219 4.438 4.640 0.029 0.000 0.198 243 D C 2.085 178.271 176.300 -0.190 0.000 0.982 243 D CA 1.118 55.013 54.000 -0.176 0.000 0.828 243 D CB -0.156 40.544 40.800 -0.166 0.000 0.967 243 D HN 0.406 nan 8.370 nan 0.000 0.464 244 Q N -0.988 118.632 119.800 -0.300 0.000 2.096 244 Q HA -0.051 4.307 4.340 0.029 0.000 0.197 244 Q C 0.997 176.640 176.000 -0.595 0.000 0.964 244 Q CA 1.050 56.549 55.803 -0.507 0.000 0.838 244 Q CB 0.060 28.353 28.738 -0.742 0.000 0.906 244 Q HN 0.246 nan 8.270 nan 0.000 0.444 245 F N -0.367 119.543 119.950 -0.066 0.000 2.682 245 F HA 0.380 4.925 4.527 0.029 0.000 0.308 245 F C 1.169 177.114 175.800 0.241 0.000 1.093 245 F CA -0.270 57.776 58.000 0.077 0.000 1.244 245 F CB 0.367 39.393 39.000 0.044 0.000 1.052 245 F HN 0.046 nan 8.300 nan 0.000 0.573 246 G N 0.000 109.035 108.800 0.392 0.000 5.446 246 G HA2 0.000 3.977 3.960 0.029 0.000 0.244 246 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 246 G CA 0.000 45.399 45.100 0.498 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925