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 1r5w_1_D DATA FIRST_RESID 31 DATA SEQUENCE APWFLEYSKS EcHFYNGTQR VRLLVRYFYN LEENLRFDSD VGEFRAVTEL DATA SEQUENCE GRPDAENWNS QPEFLEQKRA EVDTVcRHNY EIFDNFLVPR RVEPTVTVYP DATA SEQUENCE TKTQPLEHHN LLVcSVSDFY PGNIEVRWFR NGKEEKTGIV STGLVRNGDW DATA SEQUENCE TFQTLVMLET VPQSGEVYTc QVEHPSLTDP VTVEW 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.638 177.584 0.090 0.000 1.274 31 A CA 0.000 52.071 52.037 0.057 0.000 0.836 31 A CB 0.000 19.021 19.000 0.035 0.000 0.831 32 P HA 0.652 nan 4.420 nan 0.000 0.287 32 P C -0.791 176.256 177.300 -0.422 0.000 1.281 32 P CA -0.172 62.867 63.100 -0.101 0.000 0.781 32 P CB 0.354 32.075 31.700 0.034 0.000 0.903 33 W N 2.575 123.503 121.300 -0.619 0.000 2.844 33 W HA 0.607 5.268 4.660 0.001 0.000 0.340 33 W C -2.228 173.875 176.519 -0.694 0.000 1.093 33 W CA -1.175 55.725 57.345 -0.742 0.000 1.212 33 W CB 0.508 29.776 29.460 -0.319 0.000 1.422 33 W HN 0.094 nan 8.180 nan 0.000 0.515 34 F N 3.776 123.792 119.950 0.109 0.000 2.536 34 F HA 0.531 5.059 4.527 0.001 0.000 0.322 34 F C -0.757 175.121 175.800 0.130 0.000 1.144 34 F CA -1.556 56.413 58.000 -0.052 0.000 0.924 34 F CB 1.485 40.516 39.000 0.051 0.000 1.181 34 F HN 0.179 nan 8.300 nan 0.000 0.438 35 L N 3.126 124.479 121.223 0.216 0.000 2.356 35 L HA 0.734 5.074 4.340 0.001 0.000 0.277 35 L C -0.779 176.280 176.870 0.316 0.000 0.996 35 L CA -0.614 54.406 54.840 0.300 0.000 0.822 35 L CB 1.732 44.043 42.059 0.421 0.000 1.256 35 L HN 0.627 nan 8.230 nan 0.000 0.413 36 E N 4.296 124.704 120.200 0.346 0.000 2.113 36 E HA 0.439 4.789 4.350 0.001 0.000 0.273 36 E C -2.095 174.737 176.600 0.388 0.000 0.924 36 E CA -0.268 56.370 56.400 0.395 0.000 0.764 36 E CB 0.942 30.846 29.700 0.341 0.000 1.104 36 E HN 0.487 nan 8.360 nan 0.000 0.406 37 Y N 2.991 123.446 120.300 0.258 0.000 2.524 37 Y HA 0.687 5.237 4.550 0.001 0.000 0.347 37 Y C -1.591 174.435 175.900 0.210 0.000 1.005 37 Y CA -1.511 56.690 58.100 0.167 0.000 1.025 37 Y CB 2.016 40.517 38.460 0.069 0.000 1.275 37 Y HN 0.517 nan 8.280 nan 0.000 0.460 38 S N 5.439 121.241 115.700 0.170 0.000 2.572 38 S HA 0.663 5.133 4.470 0.001 0.000 0.274 38 S C -2.141 172.380 174.600 -0.131 0.000 1.150 38 S CA -0.875 57.218 58.200 -0.177 0.000 0.944 38 S CB 0.891 63.891 63.200 -0.333 0.000 1.071 38 S HN 0.637 nan 8.310 nan 0.000 0.479 39 K N 2.634 122.944 120.400 -0.150 0.000 2.323 39 K HA 0.537 4.858 4.320 0.001 0.000 0.259 39 K C -0.980 175.630 176.600 0.016 0.000 0.947 39 K CA -0.809 55.469 56.287 -0.014 0.000 0.819 39 K CB 1.953 34.459 32.500 0.010 0.000 1.109 39 K HN 0.476 nan 8.250 nan 0.000 0.429 40 S N 2.741 118.455 115.700 0.023 0.000 2.516 40 S HA 0.140 4.611 4.470 0.001 0.000 0.268 40 S C -0.726 173.876 174.600 0.004 0.000 1.251 40 S CA -0.741 57.469 58.200 0.017 0.000 1.153 40 S CB 0.431 63.637 63.200 0.009 0.000 1.009 40 S HN 0.442 nan 8.310 nan 0.000 0.479 41 E N 1.445 121.628 120.200 -0.028 0.000 2.259 41 E HA 0.278 4.628 4.350 0.001 0.000 0.281 41 E C -0.786 175.616 176.600 -0.329 0.000 1.027 41 E CA -0.375 55.921 56.400 -0.173 0.000 0.838 41 E CB 0.839 30.411 29.700 -0.214 0.000 1.066 41 E HN 0.415 nan 8.360 nan 0.000 0.401 42 c N 4.009 122.439 118.600 -0.283 0.000 2.298 42 c HA 0.302 4.872 4.570 0.001 0.000 0.323 42 c C -0.354 173.462 174.090 -0.457 0.000 1.284 42 c CA -0.808 55.334 56.329 -0.312 0.000 1.577 42 c CB -0.324 42.219 42.510 0.056 0.000 2.249 42 c HN 0.676 nan 8.230 nan 0.000 0.497 43 H N 2.708 121.546 119.070 -0.387 0.000 2.504 43 H HA 0.405 4.962 4.556 0.001 0.000 0.322 43 H C -0.900 173.920 175.328 -0.846 0.000 1.055 43 H CA -0.262 55.553 56.048 -0.389 0.000 1.231 43 H CB 0.859 30.462 29.762 -0.265 0.000 1.417 43 H HN 0.543 nan 8.280 nan 0.000 0.472 44 F N 3.129 122.880 119.950 -0.331 0.000 2.402 44 F HA 0.256 4.784 4.527 0.001 0.000 0.355 44 F C -0.495 175.081 175.800 -0.373 0.000 1.123 44 F CA -0.952 56.885 58.000 -0.272 0.000 1.021 44 F CB 0.881 39.946 39.000 0.108 0.000 1.160 44 F HN 0.361 nan 8.300 nan 0.000 0.451 45 Y N 2.606 123.028 120.300 0.203 0.000 2.356 45 Y HA 0.321 4.871 4.550 0.001 0.000 0.334 45 Y C 0.155 176.118 175.900 0.106 0.000 0.958 45 Y CA -1.933 56.247 58.100 0.134 0.000 1.196 45 Y CB 0.617 39.122 38.460 0.075 0.000 1.137 45 Y HN 0.594 nan 8.280 nan 0.000 0.485 46 N N 2.637 121.475 118.700 0.231 0.000 2.648 46 N HA -0.163 4.578 4.740 0.001 0.000 0.265 46 N C 0.525 176.091 175.510 0.094 0.000 1.100 46 N CA 1.351 54.487 53.050 0.144 0.000 0.715 46 N CB -0.637 37.921 38.487 0.118 0.000 0.881 46 N HN 1.195 nan 8.380 nan 0.000 0.548 47 G N 0.044 108.894 108.800 0.084 0.000 2.598 47 G HA2 -0.351 3.609 3.960 0.001 0.000 0.244 47 G HA3 -0.351 3.609 3.960 0.001 0.000 0.244 47 G C 0.769 175.593 174.900 -0.127 0.000 1.302 47 G CA 0.427 45.480 45.100 -0.079 0.000 0.903 47 G HN 0.345 nan 8.290 nan 0.000 0.575 48 T N 0.671 115.071 114.554 -0.256 0.000 3.160 48 T HA 0.060 4.410 4.350 0.001 0.000 0.257 48 T C 2.094 176.781 174.700 -0.022 0.000 1.147 48 T CA 1.588 63.617 62.100 -0.118 0.000 1.064 48 T CB -0.038 68.745 68.868 -0.143 0.000 0.949 48 T HN 0.590 nan 8.240 nan 0.000 0.526 49 Q N 1.071 120.867 119.800 -0.008 0.000 2.082 49 Q HA -0.113 4.227 4.340 0.001 0.000 0.211 49 Q C 0.887 176.917 176.000 0.049 0.000 1.002 49 Q CA 1.458 57.276 55.803 0.025 0.000 0.868 49 Q CB 0.165 28.928 28.738 0.043 0.000 0.931 49 Q HN 0.246 nan 8.270 nan 0.000 0.414 50 R N 0.224 120.777 120.500 0.088 0.000 2.388 50 R HA 0.390 4.730 4.340 0.001 0.000 0.314 50 R C -1.614 174.712 176.300 0.044 0.000 0.959 50 R CA -0.326 55.851 56.100 0.128 0.000 0.851 50 R CB 1.759 32.230 30.300 0.286 0.000 1.168 50 R HN 0.017 nan 8.270 nan 0.000 0.472 51 V N 3.258 123.151 119.914 -0.034 0.000 2.815 51 V HA 0.587 4.708 4.120 0.001 0.000 0.314 51 V C -0.229 175.790 176.094 -0.126 0.000 1.064 51 V CA -0.952 61.218 62.300 -0.217 0.000 0.952 51 V CB 2.308 33.993 31.823 -0.230 0.000 1.020 51 V HN 0.649 nan 8.190 nan 0.000 0.439 52 R N 2.737 123.117 120.500 -0.200 0.000 2.549 52 R HA 0.507 4.847 4.340 0.001 0.000 0.291 52 R C -1.566 174.703 176.300 -0.052 0.000 1.164 52 R CA -0.616 55.465 56.100 -0.031 0.000 0.973 52 R CB 1.380 31.762 30.300 0.137 0.000 1.210 52 R HN 0.685 nan 8.270 nan 0.000 0.422 53 L N 4.099 125.303 121.223 -0.031 0.000 2.453 53 L HA 0.556 4.896 4.340 0.001 0.000 0.261 53 L C -1.427 175.484 176.870 0.068 0.000 1.179 53 L CA -0.105 54.719 54.840 -0.026 0.000 0.813 53 L CB 1.138 43.188 42.059 -0.016 0.000 1.110 53 L HN 0.645 nan 8.230 nan 0.000 0.466 54 L N 4.992 126.250 121.223 0.059 0.000 2.611 54 L HA 0.480 4.821 4.340 0.001 0.000 0.263 54 L C -1.452 175.496 176.870 0.131 0.000 0.969 54 L CA -0.118 54.807 54.840 0.142 0.000 0.894 54 L CB 1.461 43.663 42.059 0.238 0.000 1.229 54 L HN 0.395 nan 8.230 nan 0.000 0.416 55 V N 5.451 125.478 119.914 0.188 0.000 2.435 55 V HA 0.671 4.791 4.120 0.001 0.000 0.290 55 V C -0.093 176.203 176.094 0.337 0.000 1.030 55 V CA -0.554 61.886 62.300 0.233 0.000 0.881 55 V CB 1.812 33.806 31.823 0.285 0.000 0.983 55 V HN 0.673 nan 8.190 nan 0.000 0.445 56 R N 4.159 124.820 120.500 0.269 0.000 2.502 56 R HA 0.576 4.916 4.340 0.001 0.000 0.300 56 R C -1.671 174.719 176.300 0.151 0.000 0.984 56 R CA -0.627 55.601 56.100 0.214 0.000 0.882 56 R CB 1.924 32.292 30.300 0.113 0.000 1.180 56 R HN 0.669 nan 8.270 nan 0.000 0.444 57 Y N 2.361 122.561 120.300 -0.168 0.000 2.420 57 Y HA 0.557 5.107 4.550 0.001 0.000 0.334 57 Y C -0.175 175.536 175.900 -0.316 0.000 1.094 57 Y CA -0.981 57.115 58.100 -0.007 0.000 1.126 57 Y CB 1.317 39.886 38.460 0.181 0.000 1.217 57 Y HN 0.342 nan 8.280 nan 0.000 0.462 58 F N 0.806 120.883 119.950 0.210 0.000 2.620 58 F HA 0.433 4.961 4.527 0.001 0.000 0.320 58 F C -1.202 174.798 175.800 0.333 0.000 1.069 58 F CA -1.777 56.358 58.000 0.225 0.000 0.953 58 F CB 1.412 40.498 39.000 0.143 0.000 1.322 58 F HN 0.322 nan 8.300 nan 0.000 0.479 59 Y N 2.407 122.937 120.300 0.384 0.000 2.344 59 Y HA 0.467 5.018 4.550 0.001 0.000 0.328 59 Y C -0.131 175.916 175.900 0.245 0.000 1.067 59 Y CA -1.039 57.226 58.100 0.274 0.000 1.247 59 Y CB 0.232 38.792 38.460 0.167 0.000 1.113 59 Y HN 0.774 nan 8.280 nan 0.000 0.465 60 N N 1.921 120.553 118.700 -0.113 0.000 1.298 60 N HA -0.316 4.424 4.740 0.001 0.000 0.150 60 N C 0.234 175.930 175.510 0.311 0.000 0.831 60 N CA 2.310 55.327 53.050 -0.056 0.000 0.997 60 N CB -1.050 37.010 38.487 -0.712 0.000 1.257 60 N HN 0.651 nan 8.380 nan 0.000 0.511 61 L N 0.346 121.723 121.223 0.258 0.000 2.592 61 L HA 0.233 4.573 4.340 0.001 0.000 0.227 61 L C 0.433 177.476 176.870 0.289 0.000 1.127 61 L CA 0.322 55.342 54.840 0.301 0.000 0.884 61 L CB -0.215 42.003 42.059 0.265 0.000 1.065 61 L HN 0.376 nan 8.230 nan 0.000 0.457 62 E N 1.837 122.204 120.200 0.277 0.000 2.133 62 E HA 0.119 4.469 4.350 0.001 0.000 0.274 62 E C -0.445 176.310 176.600 0.259 0.000 0.930 62 E CA -0.500 56.050 56.400 0.250 0.000 0.770 62 E CB 1.144 30.954 29.700 0.184 0.000 1.104 62 E HN 0.122 nan 8.360 nan 0.000 0.403 63 E N 3.965 124.252 120.200 0.145 0.000 2.217 63 E HA 0.015 4.366 4.350 0.001 0.000 0.279 63 E C -0.186 176.348 176.600 -0.109 0.000 1.068 63 E CA -0.095 56.143 56.400 -0.271 0.000 0.882 63 E CB 0.359 29.804 29.700 -0.425 0.000 1.039 63 E HN 0.599 nan 8.360 nan 0.000 0.418 64 N N 4.427 123.085 118.700 -0.069 0.000 2.177 64 N HA 0.185 4.925 4.740 0.001 0.000 0.218 64 N C -0.809 174.688 175.510 -0.021 0.000 1.182 64 N CA -0.406 52.640 53.050 -0.007 0.000 0.882 64 N CB 0.654 39.169 38.487 0.047 0.000 1.052 64 N HN 0.350 nan 8.380 nan 0.000 0.519 65 L N -0.131 121.078 121.223 -0.023 0.000 2.794 65 L HA 0.610 4.950 4.340 0.001 0.000 0.261 65 L C -1.862 175.062 176.870 0.090 0.000 0.989 65 L CA -0.607 54.245 54.840 0.019 0.000 0.900 65 L CB 1.584 43.624 42.059 -0.033 0.000 1.473 65 L HN 0.389 nan 8.230 nan 0.000 0.414 66 R N 1.805 122.401 120.500 0.160 0.000 2.690 66 R HA 0.689 5.029 4.340 0.001 0.000 0.269 66 R C -1.955 174.469 176.300 0.206 0.000 1.037 66 R CA -0.777 55.450 56.100 0.211 0.000 0.877 66 R CB 1.335 31.696 30.300 0.102 0.000 1.255 66 R HN 0.410 nan 8.270 nan 0.000 0.467 67 F N 1.525 121.475 119.950 0.001 0.000 2.659 67 F HA 0.340 4.868 4.527 0.001 0.000 0.342 67 F C -1.129 174.607 175.800 -0.106 0.000 1.168 67 F CA -0.902 56.978 58.000 -0.201 0.000 1.003 67 F CB 1.652 40.379 39.000 -0.455 0.000 1.267 67 F HN 0.565 nan 8.300 nan 0.000 0.463 68 D N 2.984 123.350 120.400 -0.057 0.000 2.274 68 D HA 0.120 4.761 4.640 0.001 0.000 0.239 68 D C 1.171 177.481 176.300 0.017 0.000 1.104 68 D CA 0.367 54.376 54.000 0.015 0.000 0.840 68 D CB 1.948 42.721 40.800 -0.045 0.000 1.100 68 D HN 0.621 nan 8.370 nan 0.000 0.477 69 S N 3.215 118.988 115.700 0.121 0.000 2.365 69 S HA -0.231 4.240 4.470 0.001 0.000 0.225 69 S C 0.996 175.616 174.600 0.032 0.000 1.039 69 S CA 1.106 59.372 58.200 0.110 0.000 1.033 69 S CB -0.048 63.195 63.200 0.072 0.000 0.887 69 S HN 0.447 nan 8.310 nan 0.000 0.447 70 D N 0.502 120.913 120.400 0.018 0.000 2.352 70 D HA 0.188 4.829 4.640 0.001 0.000 0.232 70 D C 1.452 177.730 176.300 -0.038 0.000 1.055 70 D CA 0.199 54.198 54.000 -0.002 0.000 0.891 70 D CB 0.326 41.135 40.800 0.014 0.000 0.897 70 D HN 0.394 nan 8.370 nan 0.000 0.529 71 V N -0.941 118.924 119.914 -0.080 0.000 3.048 71 V HA 0.240 4.360 4.120 0.001 0.000 0.241 71 V C 1.949 177.935 176.094 -0.180 0.000 1.129 71 V CA 1.025 63.245 62.300 -0.133 0.000 1.128 71 V CB 0.513 32.228 31.823 -0.181 0.000 0.849 71 V HN 0.319 nan 8.190 nan 0.000 0.475 72 G N 1.176 109.840 108.800 -0.226 0.000 2.241 72 G HA2 -0.226 3.734 3.960 0.001 0.000 0.244 72 G HA3 -0.226 3.734 3.960 0.001 0.000 0.244 72 G C 0.164 174.791 174.900 -0.454 0.000 0.998 72 G CA 0.458 45.429 45.100 -0.216 0.000 0.621 72 G HN 0.699 nan 8.290 nan 0.000 0.519 73 E N -0.929 118.822 120.200 -0.749 0.000 2.454 73 E HA 0.676 5.027 4.350 0.001 0.000 0.279 73 E C -0.695 175.284 176.600 -1.036 0.000 1.029 73 E CA -1.462 54.400 56.400 -0.896 0.000 0.831 73 E CB 0.635 30.145 29.700 -0.316 0.000 1.405 73 E HN 0.060 nan 8.360 nan 0.000 0.463 74 F N 0.860 120.471 119.950 -0.565 0.000 2.595 74 F HA 0.190 4.718 4.527 0.001 0.000 0.359 74 F C 0.720 176.407 175.800 -0.189 0.000 1.147 74 F CA 0.274 58.131 58.000 -0.238 0.000 1.341 74 F CB 0.589 39.623 39.000 0.056 0.000 1.104 74 F HN 0.123 nan 8.300 nan 0.000 0.603 75 R N 2.649 123.196 120.500 0.078 0.000 2.507 75 R HA 0.433 4.773 4.340 0.001 0.000 0.298 75 R C -0.610 175.710 176.300 0.033 0.000 1.087 75 R CA -0.952 55.154 56.100 0.011 0.000 0.917 75 R CB 1.108 31.382 30.300 -0.043 0.000 1.173 75 R HN 0.675 nan 8.270 nan 0.000 0.472 76 A N 1.612 124.436 122.820 0.006 0.000 2.507 76 A HA 0.207 4.528 4.320 0.001 0.000 0.235 76 A C 0.961 178.535 177.584 -0.017 0.000 1.070 76 A CA -0.022 52.002 52.037 -0.021 0.000 0.768 76 A CB 0.516 19.485 19.000 -0.052 0.000 1.011 76 A HN 0.467 nan 8.150 nan 0.000 0.502 77 V N 0.699 120.601 119.914 -0.020 0.000 3.572 77 V HA 0.143 4.264 4.120 0.001 0.000 0.260 77 V C 0.985 177.071 176.094 -0.013 0.000 1.324 77 V CA 1.665 63.955 62.300 -0.017 0.000 1.068 77 V CB 0.201 32.009 31.823 -0.025 0.000 0.837 77 V HN 1.215 nan 8.190 nan 0.000 0.450 78 T N -4.900 109.643 114.554 -0.018 0.000 2.812 78 T HA 0.370 4.721 4.350 0.001 0.000 0.294 78 T C 0.608 175.290 174.700 -0.030 0.000 1.159 78 T CA -0.432 61.660 62.100 -0.012 0.000 1.008 78 T CB 2.098 70.971 68.868 0.008 0.000 1.289 78 T HN -0.133 nan 8.240 nan 0.000 0.514 79 E N -0.202 119.980 120.200 -0.030 0.000 2.038 79 E HA -0.099 4.251 4.350 0.001 0.000 0.195 79 E C 1.882 178.440 176.600 -0.071 0.000 1.000 79 E CA 1.084 57.455 56.400 -0.048 0.000 0.803 79 E CB -0.355 29.320 29.700 -0.040 0.000 0.750 79 E HN 0.561 nan 8.360 nan 0.000 0.448 80 L N 0.375 121.560 121.223 -0.063 0.000 2.551 80 L HA -0.083 4.258 4.340 0.001 0.000 0.230 80 L C 1.690 178.487 176.870 -0.122 0.000 1.163 80 L CA 1.670 56.452 54.840 -0.097 0.000 0.826 80 L CB -0.380 41.632 42.059 -0.078 0.000 0.943 80 L HN 0.096 nan 8.230 nan 0.000 0.452 81 G N -1.953 106.785 108.800 -0.103 0.000 3.277 81 G HA2 0.017 3.978 3.960 0.001 0.000 0.243 81 G HA3 0.017 3.978 3.960 0.001 0.000 0.243 81 G C 1.516 176.308 174.900 -0.180 0.000 1.107 81 G CA 0.073 45.092 45.100 -0.136 0.000 0.771 81 G HN 0.310 nan 8.290 nan 0.000 0.544 82 R N 0.854 121.256 120.500 -0.162 0.000 2.056 82 R HA 0.010 4.350 4.340 0.001 0.000 0.227 82 R C -0.313 175.845 176.300 -0.237 0.000 1.149 82 R CA 1.196 57.199 56.100 -0.162 0.000 0.937 82 R CB -0.685 29.543 30.300 -0.120 0.000 0.835 82 R HN 0.142 nan 8.270 nan 0.000 0.430 83 P HA -0.227 nan 4.420 nan 0.000 0.222 83 P C 0.327 177.330 177.300 -0.494 0.000 1.159 83 P CA 2.028 64.942 63.100 -0.311 0.000 0.920 83 P CB -0.155 31.370 31.700 -0.291 0.000 0.793 84 D N -1.102 118.861 120.400 -0.729 0.000 2.117 84 D HA -0.126 4.514 4.640 0.001 0.000 0.197 84 D C 2.027 177.733 176.300 -0.991 0.000 0.987 84 D CA 1.645 54.802 54.000 -1.405 0.000 0.829 84 D CB -1.008 38.629 40.800 -1.938 0.000 0.961 84 D HN 0.122 nan 8.370 nan 0.000 0.460 85 A N 1.008 123.515 122.820 -0.522 0.000 1.865 85 A HA -0.239 4.082 4.320 0.001 0.000 0.217 85 A C 2.183 179.699 177.584 -0.114 0.000 1.191 85 A CA 1.888 53.810 52.037 -0.193 0.000 0.623 85 A CB -0.727 18.234 19.000 -0.065 0.000 0.826 85 A HN 0.156 nan 8.150 nan 0.000 0.444 86 E N -0.484 119.620 120.200 -0.159 0.000 2.058 86 E HA -0.237 4.113 4.350 0.001 0.000 0.194 86 E C 2.063 178.619 176.600 -0.073 0.000 0.997 86 E CA 1.583 57.927 56.400 -0.094 0.000 0.801 86 E CB -0.183 29.453 29.700 -0.107 0.000 0.746 86 E HN 0.723 nan 8.360 nan 0.000 0.450 87 N N -0.284 118.311 118.700 -0.175 0.000 2.080 87 N HA -0.176 4.565 4.740 0.001 0.000 0.189 87 N C 1.335 176.923 175.510 0.130 0.000 1.036 87 N CA 1.528 54.519 53.050 -0.099 0.000 0.846 87 N CB -0.291 38.045 38.487 -0.253 0.000 1.015 87 N HN 0.201 nan 8.380 nan 0.000 0.423 88 W N 0.924 122.224 121.300 -0.001 0.000 2.467 88 W HA 0.167 4.827 4.660 0.000 0.000 0.275 88 W C 1.593 178.256 176.519 0.240 0.000 1.239 88 W CA 0.182 57.629 57.345 0.171 0.000 1.266 88 W CB -1.027 28.349 29.460 -0.141 0.000 1.112 88 W HN 0.220 nan 8.180 nan 0.000 0.576 89 N N 0.040 118.948 118.700 0.347 0.000 2.409 89 N HA -0.099 4.641 4.740 0.001 0.000 0.179 89 N C 1.518 177.130 175.510 0.171 0.000 1.032 89 N CA 1.358 54.557 53.050 0.249 0.000 0.898 89 N CB -0.294 38.288 38.487 0.158 0.000 0.971 89 N HN 0.053 nan 8.380 nan 0.000 0.441 90 S N -0.208 115.591 115.700 0.165 0.000 2.679 90 S HA 0.152 4.622 4.470 0.001 0.000 0.233 90 S C 0.393 175.086 174.600 0.155 0.000 0.951 90 S CA -0.307 57.967 58.200 0.123 0.000 0.973 90 S CB -0.036 63.214 63.200 0.084 0.000 0.778 90 S HN 0.132 nan 8.310 nan 0.000 0.477 91 Q N 1.549 121.482 119.800 0.221 0.000 2.943 91 Q HA 0.282 4.623 4.340 0.001 0.000 0.327 91 Q C -2.064 174.069 176.000 0.222 0.000 0.937 91 Q CA -2.214 53.737 55.803 0.247 0.000 0.914 91 Q CB 1.383 30.354 28.738 0.388 0.000 1.339 91 Q HN 0.279 nan 8.270 nan 0.000 0.417 92 P HA -0.260 nan 4.420 nan 0.000 0.219 92 P C 0.689 178.060 177.300 0.117 0.000 1.145 92 P CA 1.351 64.516 63.100 0.109 0.000 0.813 92 P CB 0.504 32.251 31.700 0.077 0.000 0.771 93 E N -1.383 118.903 120.200 0.143 0.000 2.046 93 E HA -0.121 4.229 4.350 0.001 0.000 0.190 93 E C 1.871 178.596 176.600 0.209 0.000 0.982 93 E CA 0.717 57.200 56.400 0.139 0.000 0.800 93 E CB -0.704 29.067 29.700 0.120 0.000 0.756 93 E HN 0.217 nan 8.360 nan 0.000 0.449 94 F N 2.042 122.033 119.950 0.068 0.000 2.084 94 F HA -0.105 4.423 4.527 0.001 0.000 0.296 94 F C 2.113 177.966 175.800 0.089 0.000 1.111 94 F CA 1.104 59.145 58.000 0.068 0.000 1.224 94 F CB -0.741 38.316 39.000 0.095 0.000 0.991 94 F HN -0.103 nan 8.300 nan 0.000 0.471 95 L N 0.351 121.581 121.223 0.013 0.000 2.265 95 L HA -0.186 4.154 4.340 0.001 0.000 0.215 95 L C 2.505 179.381 176.870 0.010 0.000 1.117 95 L CA 1.661 56.463 54.840 -0.064 0.000 0.782 95 L CB -0.931 41.147 42.059 0.031 0.000 0.914 95 L HN 0.323 nan 8.230 nan 0.000 0.441 96 E N 1.243 121.473 120.200 0.051 0.000 2.047 96 E HA -0.303 4.048 4.350 0.001 0.000 0.191 96 E C 2.103 178.721 176.600 0.030 0.000 0.987 96 E CA 1.610 58.037 56.400 0.045 0.000 0.799 96 E CB -0.052 29.684 29.700 0.059 0.000 0.752 96 E HN 0.709 nan 8.360 nan 0.000 0.449 97 Q N 0.925 120.758 119.800 0.055 0.000 2.002 97 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 97 Q C 2.176 178.154 176.000 -0.036 0.000 0.988 97 Q CA 1.559 57.388 55.803 0.044 0.000 0.843 97 Q CB -0.248 28.571 28.738 0.135 0.000 0.908 97 Q HN -0.014 nan 8.270 nan 0.000 0.420 98 K N 0.818 121.135 120.400 -0.138 0.000 2.015 98 K HA -0.212 4.108 4.320 0.001 0.000 0.216 98 K C 2.204 178.676 176.600 -0.214 0.000 1.052 98 K CA 2.023 58.089 56.287 -0.368 0.000 0.937 98 K CB -0.598 31.349 32.500 -0.922 0.000 0.719 98 K HN 0.324 nan 8.250 nan 0.000 0.446 99 R N 0.375 120.839 120.500 -0.059 0.000 2.139 99 R HA -0.139 4.201 4.340 0.001 0.000 0.243 99 R C 2.327 178.620 176.300 -0.011 0.000 1.145 99 R CA 1.308 57.420 56.100 0.021 0.000 0.976 99 R CB -0.290 30.041 30.300 0.050 0.000 0.866 99 R HN 0.339 nan 8.270 nan 0.000 0.449 100 A N 0.893 123.699 122.820 -0.024 0.000 1.898 100 A HA -0.191 4.129 4.320 0.001 0.000 0.216 100 A C 1.741 179.308 177.584 -0.028 0.000 1.181 100 A CA 1.425 53.450 52.037 -0.020 0.000 0.620 100 A CB -0.382 18.608 19.000 -0.017 0.000 0.819 100 A HN 0.372 nan 8.150 nan 0.000 0.442 101 E N -0.184 119.988 120.200 -0.048 0.000 2.301 101 E HA -0.173 4.178 4.350 0.001 0.000 0.202 101 E C 1.638 178.229 176.600 -0.014 0.000 1.017 101 E CA 1.240 57.616 56.400 -0.039 0.000 0.831 101 E CB -0.380 29.274 29.700 -0.075 0.000 0.742 101 E HN 0.470 nan 8.360 nan 0.000 0.491 102 V N 1.031 120.933 119.914 -0.020 0.000 2.809 102 V HA -0.206 3.915 4.120 0.001 0.000 0.256 102 V C 0.963 177.067 176.094 0.016 0.000 1.080 102 V CA 1.968 64.258 62.300 -0.016 0.000 1.102 102 V CB -0.381 31.427 31.823 -0.025 0.000 0.705 102 V HN 0.234 nan 8.190 nan 0.000 0.475 103 D N -0.297 120.113 120.400 0.017 0.000 2.566 103 D HA -0.071 4.569 4.640 0.001 0.000 0.253 103 D C 2.342 178.661 176.300 0.031 0.000 0.992 103 D CA 1.199 55.217 54.000 0.030 0.000 0.940 103 D CB -0.515 40.288 40.800 0.006 0.000 1.095 103 D HN 0.451 nan 8.370 nan 0.000 0.480 104 T N -0.435 114.107 114.554 -0.019 0.000 2.665 104 T HA -0.177 4.173 4.350 0.001 0.000 0.268 104 T C 1.795 176.486 174.700 -0.015 0.000 1.035 104 T CA 2.022 64.068 62.100 -0.090 0.000 1.151 104 T CB -0.653 68.171 68.868 -0.074 0.000 0.862 104 T HN 0.046 nan 8.240 nan 0.000 0.438 105 V N 0.204 120.172 119.914 0.091 0.000 2.868 105 V HA 0.112 4.232 4.120 0.001 0.000 0.227 105 V C 3.096 179.344 176.094 0.258 0.000 1.136 105 V CA 0.348 62.764 62.300 0.192 0.000 1.206 105 V CB -1.217 30.683 31.823 0.129 0.000 0.997 105 V HN 0.564 nan 8.190 nan 0.000 0.505 106 c N 1.050 119.780 118.600 0.216 0.000 2.299 106 c HA -0.267 4.304 4.570 0.001 0.000 0.274 106 c C 2.988 177.373 174.090 0.492 0.000 1.152 106 c CA 2.077 58.607 56.329 0.335 0.000 1.787 106 c CB -1.275 41.275 42.510 0.067 0.000 1.958 106 c HN 0.517 nan 8.230 nan 0.000 0.424 107 R N -0.633 120.066 120.500 0.332 0.000 2.097 107 R HA -0.199 4.142 4.340 0.001 0.000 0.236 107 R C 2.167 178.659 176.300 0.320 0.000 1.135 107 R CA 2.216 58.509 56.100 0.322 0.000 0.934 107 R CB -0.897 29.506 30.300 0.171 0.000 0.846 107 R HN 0.693 nan 8.270 nan 0.000 0.431 108 H N 1.249 120.401 119.070 0.138 0.000 2.268 108 H HA -0.188 4.368 4.556 0.001 0.000 0.288 108 H C 1.759 177.115 175.328 0.046 0.000 1.088 108 H CA 2.399 58.492 56.048 0.075 0.000 1.182 108 H CB -0.425 29.367 29.762 0.049 0.000 1.348 108 H HN 0.184 nan 8.280 nan 0.000 0.499 109 N N -0.544 118.163 118.700 0.011 0.000 2.166 109 N HA -0.188 4.553 4.740 0.001 0.000 0.186 109 N C 1.995 177.394 175.510 -0.186 0.000 1.019 109 N CA 1.303 54.199 53.050 -0.257 0.000 0.856 109 N CB -0.860 37.587 38.487 -0.067 0.000 0.993 109 N HN 0.541 nan 8.380 nan 0.000 0.426 110 Y N 1.955 122.266 120.300 0.018 0.000 2.081 110 Y HA -0.315 4.235 4.550 0.001 0.000 0.280 110 Y C 2.532 178.401 175.900 -0.052 0.000 1.163 110 Y CA 1.869 59.948 58.100 -0.034 0.000 1.135 110 Y CB -0.032 38.389 38.460 -0.064 0.000 0.970 110 Y HN -0.027 nan 8.280 nan 0.000 0.498 111 E N 0.781 121.171 120.200 0.316 0.000 2.171 111 E HA -0.216 4.134 4.350 0.001 0.000 0.197 111 E C 1.794 178.422 176.600 0.048 0.000 0.997 111 E CA 1.972 58.492 56.400 0.199 0.000 0.810 111 E CB -0.499 29.263 29.700 0.103 0.000 0.738 111 E HN 0.699 nan 8.360 nan 0.000 0.467 112 I N -0.725 119.762 120.570 -0.138 0.000 2.193 112 I HA -0.197 3.973 4.170 0.001 0.000 0.240 112 I C 1.773 177.856 176.117 -0.057 0.000 1.084 112 I CA 0.792 61.973 61.300 -0.198 0.000 1.365 112 I CB -0.432 37.296 38.000 -0.454 0.000 1.064 112 I HN 0.034 nan 8.210 nan 0.000 0.410 113 F N 1.344 121.253 119.950 -0.067 0.000 2.171 113 F HA -0.241 4.287 4.527 0.001 0.000 0.300 113 F C 2.229 177.835 175.800 -0.323 0.000 1.090 113 F CA 1.419 59.233 58.000 -0.310 0.000 1.293 113 F CB -1.149 37.566 39.000 -0.475 0.000 1.013 113 F HN 0.158 nan 8.300 nan 0.000 0.486 114 D N 0.299 120.673 120.400 -0.043 0.000 2.280 114 D HA -0.214 4.426 4.640 0.001 0.000 0.206 114 D C 1.696 178.045 176.300 0.082 0.000 0.988 114 D CA 1.326 55.343 54.000 0.029 0.000 0.886 114 D CB -0.384 40.584 40.800 0.279 0.000 0.914 114 D HN 0.266 nan 8.370 nan 0.000 0.473 115 N N -1.178 117.615 118.700 0.154 0.000 2.331 115 N HA -0.077 4.663 4.740 0.001 0.000 0.180 115 N C 1.070 176.762 175.510 0.303 0.000 1.019 115 N CA 1.165 54.345 53.050 0.217 0.000 0.881 115 N CB 0.105 38.722 38.487 0.218 0.000 0.972 115 N HN 0.461 nan 8.380 nan 0.000 0.435 116 F N -2.493 117.444 119.950 -0.022 0.000 2.897 116 F HA 0.383 4.910 4.527 0.001 0.000 0.364 116 F C 1.474 177.225 175.800 -0.082 0.000 0.940 116 F CA -0.424 57.543 58.000 -0.055 0.000 1.106 116 F CB -0.357 38.590 39.000 -0.089 0.000 1.034 116 F HN -0.260 nan 8.300 nan 0.000 0.583 117 L N 0.692 121.436 121.223 -0.798 0.000 2.013 117 L HA -0.011 4.330 4.340 0.001 0.000 0.204 117 L C 2.469 179.224 176.870 -0.193 0.000 1.081 117 L CA 1.199 55.668 54.840 -0.618 0.000 0.751 117 L CB -0.793 40.822 42.059 -0.741 0.000 0.901 117 L HN 0.014 nan 8.230 nan 0.000 0.440 118 V N 0.722 120.531 119.914 -0.174 0.000 2.278 118 V HA -0.207 3.913 4.120 0.001 0.000 0.251 118 V C -0.236 175.883 176.094 0.042 0.000 1.062 118 V CA 2.273 64.543 62.300 -0.049 0.000 1.038 118 V CB -1.915 29.875 31.823 -0.054 0.000 0.646 118 V HN 0.470 nan 8.190 nan 0.000 0.447 119 P HA -0.019 nan 4.420 nan 0.000 0.249 119 P C 0.627 177.979 177.300 0.087 0.000 1.229 119 P CA 0.123 63.262 63.100 0.066 0.000 0.788 119 P CB -0.087 31.651 31.700 0.063 0.000 1.072 120 R N 1.739 122.289 120.500 0.084 0.000 2.585 120 R HA 0.080 4.420 4.340 0.001 0.000 0.275 120 R C -0.413 176.022 176.300 0.224 0.000 1.018 120 R CA 0.330 56.481 56.100 0.085 0.000 1.072 120 R CB 0.300 30.557 30.300 -0.071 0.000 0.953 120 R HN -0.081 nan 8.270 nan 0.000 0.419 121 R N 3.241 123.855 120.500 0.190 0.000 2.584 121 R HA 0.383 4.723 4.340 0.001 0.000 0.276 121 R C -1.587 174.862 176.300 0.248 0.000 1.046 121 R CA -0.859 55.400 56.100 0.265 0.000 0.906 121 R CB 2.220 32.624 30.300 0.173 0.000 1.215 121 R HN 0.415 nan 8.270 nan 0.000 0.449 122 V N 1.540 121.665 119.914 0.353 0.000 2.524 122 V HA 0.323 4.444 4.120 0.001 0.000 0.297 122 V C 0.170 176.447 176.094 0.305 0.000 1.035 122 V CA -1.013 61.450 62.300 0.272 0.000 0.867 122 V CB 2.154 34.123 31.823 0.243 0.000 1.004 122 V HN 0.590 nan 8.190 nan 0.000 0.426 123 E N 6.309 126.639 120.200 0.217 0.000 2.384 123 E HA 0.178 4.529 4.350 0.001 0.000 0.266 123 E C -2.238 174.452 176.600 0.150 0.000 1.012 123 E CA -1.220 55.288 56.400 0.181 0.000 0.901 123 E CB 1.003 30.778 29.700 0.125 0.000 0.967 123 E HN 0.483 nan 8.360 nan 0.000 0.435 124 P HA 0.060 nan 4.420 nan 0.000 0.282 124 P C -0.853 176.489 177.300 0.070 0.000 1.249 124 P CA -0.457 62.711 63.100 0.113 0.000 0.806 124 P CB 1.030 32.665 31.700 -0.108 0.000 0.984 125 T N 1.921 116.534 114.554 0.099 0.000 2.738 125 T HA 0.266 4.617 4.350 0.001 0.000 0.298 125 T C 0.148 174.880 174.700 0.052 0.000 0.962 125 T CA -0.264 61.878 62.100 0.070 0.000 0.972 125 T CB 0.154 69.069 68.868 0.078 0.000 0.928 125 T HN 0.089 nan 8.240 nan 0.000 0.474 126 V N 4.326 124.254 119.914 0.024 0.000 2.383 126 V HA 0.655 4.776 4.120 0.001 0.000 0.275 126 V C 0.560 176.674 176.094 0.034 0.000 1.036 126 V CA -0.583 61.718 62.300 0.002 0.000 0.889 126 V CB 1.294 33.093 31.823 -0.040 0.000 0.985 126 V HN 0.957 nan 8.190 nan 0.000 0.459 127 T N 4.223 118.807 114.554 0.050 0.000 2.912 127 T HA 0.740 5.090 4.350 0.001 0.000 0.299 127 T C -1.066 173.694 174.700 0.100 0.000 1.052 127 T CA -0.367 61.794 62.100 0.102 0.000 0.996 127 T CB 1.793 70.747 68.868 0.143 0.000 1.070 127 T HN 0.318 nan 8.240 nan 0.000 0.465 128 V N 4.786 124.781 119.914 0.136 0.000 2.919 128 V HA 0.935 5.055 4.120 0.001 0.000 0.316 128 V C -1.194 174.979 176.094 0.131 0.000 1.077 128 V CA -0.721 61.626 62.300 0.077 0.000 0.977 128 V CB 1.645 33.567 31.823 0.165 0.000 1.039 128 V HN 1.083 nan 8.190 nan 0.000 0.441 129 Y N 1.488 121.756 120.300 -0.054 0.000 2.661 129 Y HA 0.694 5.244 4.550 0.001 0.000 0.339 129 Y C -3.527 172.219 175.900 -0.257 0.000 1.186 129 Y CA -2.424 55.606 58.100 -0.117 0.000 1.137 129 Y CB 0.777 39.235 38.460 -0.004 0.000 1.354 129 Y HN 0.435 nan 8.280 nan 0.000 0.469 130 P HA 0.770 nan 4.420 nan 0.000 0.281 130 P C -1.014 176.357 177.300 0.118 0.000 1.264 130 P CA -0.168 62.841 63.100 -0.152 0.000 0.824 130 P CB 1.991 33.605 31.700 -0.143 0.000 1.092 131 T N -2.140 112.432 114.554 0.031 0.000 2.769 131 T HA 0.580 4.931 4.350 0.001 0.000 0.306 131 T C 0.739 175.453 174.700 0.023 0.000 1.400 131 T CA -0.443 61.700 62.100 0.072 0.000 1.007 131 T CB 1.061 69.999 68.868 0.117 0.000 1.392 131 T HN 0.238 nan 8.240 nan 0.000 0.500 132 K N -0.083 120.334 120.400 0.029 0.000 2.108 132 K HA 0.564 4.884 4.320 0.001 0.000 0.204 132 K C 2.020 178.622 176.600 0.004 0.000 1.036 132 K CA 2.615 58.911 56.287 0.016 0.000 0.965 132 K CB -1.715 nan 32.500 nan 0.000 0.804 132 K HN 1.842 nan 8.250 nan 0.000 0.454 133 T N -2.681 111.879 114.554 0.009 0.000 10.732 133 T HA -0.168 4.182 4.350 0.001 0.000 0.396 133 T C 1.551 176.250 174.700 -0.001 0.000 1.605 133 T CA 4.003 66.105 62.100 0.003 0.000 2.571 133 T CB -2.023 nan 68.868 nan 0.000 2.779 133 T HN 1.641 nan 8.240 nan 0.000 1.025 134 Q N -0.080 119.719 119.800 -0.002 0.000 3.082 134 Q HA 0.852 5.193 4.340 0.001 0.000 0.211 134 Q C 0.532 176.533 176.000 0.002 0.000 1.155 134 Q CA 1.105 56.907 55.803 -0.002 0.000 0.396 134 Q CB -0.917 nan 28.738 nan 0.000 5.496 134 Q HN 1.369 nan 8.270 nan 0.000 0.293 135 P HA 0.567 nan 4.420 nan 0.000 0.200 135 P C 0.778 178.084 177.300 0.009 0.000 1.007 135 P CA 4.541 67.644 63.100 0.005 0.000 0.916 135 P CB -0.789 nan 31.700 nan 0.000 0.696 136 L N -6.309 114.921 121.223 0.011 0.000 2.915 136 L HA 0.632 4.973 4.340 0.001 0.000 0.312 136 L C 0.577 177.460 176.870 0.021 0.000 0.787 136 L CA 0.431 55.282 54.840 0.017 0.000 1.121 136 L CB -0.666 nan 42.059 nan 0.000 1.744 136 L HN 1.828 nan 8.230 nan 0.000 0.351 137 E N -1.053 119.163 120.200 0.026 0.000 4.675 137 E HA 0.542 4.892 4.350 0.001 0.000 0.163 137 E C 0.650 177.272 176.600 0.036 0.000 1.720 137 E CA 2.984 59.401 56.400 0.028 0.000 1.052 137 E CB -2.619 nan 29.700 nan 0.000 1.047 137 E HN 3.845 nan 8.360 nan 0.000 0.344 138 H N -2.876 116.223 119.070 0.049 0.000 4.651 138 H HA 0.611 5.167 4.556 0.001 0.000 0.076 138 H C 0.817 176.199 175.328 0.090 0.000 0.629 138 H CA 2.756 58.843 56.048 0.065 0.000 0.896 138 H CB -1.961 nan 29.762 nan 0.000 0.406 138 H HN 3.437 nan 8.280 nan 0.000 0.816 139 H N -0.064 119.050 119.070 0.073 0.000 3.280 139 H HA 0.569 5.125 4.556 0.001 0.000 0.383 139 H C -0.121 175.232 175.328 0.042 0.000 1.452 139 H CA 0.991 57.080 56.048 0.068 0.000 1.944 139 H CB -1.418 nan 29.762 nan 0.000 2.496 139 H HN 2.077 nan 8.280 nan 0.000 0.504 140 N N 1.113 119.809 118.700 -0.007 0.000 2.142 140 N HA 0.268 5.008 4.740 0.001 0.000 0.233 140 N C -0.440 175.005 175.510 -0.109 0.000 1.335 140 N CA 0.283 53.307 53.050 -0.043 0.000 0.837 140 N CB 0.756 39.225 38.487 -0.030 0.000 1.238 140 N HN 0.716 nan 8.380 nan 0.000 0.501 141 L N 1.437 122.580 121.223 -0.133 0.000 2.415 141 L HA 0.436 4.777 4.340 0.001 0.000 0.268 141 L C -1.458 175.238 176.870 -0.290 0.000 0.984 141 L CA -0.971 53.756 54.840 -0.189 0.000 0.853 141 L CB 2.028 44.020 42.059 -0.111 0.000 1.215 141 L HN 0.017 nan 8.230 nan 0.000 0.419 142 L N 5.648 126.603 121.223 -0.447 0.000 2.255 142 L HA 0.450 4.790 4.340 0.001 0.000 0.289 142 L C -0.603 176.010 176.870 -0.428 0.000 1.046 142 L CA -0.085 54.391 54.840 -0.606 0.000 0.816 142 L CB 1.478 42.999 42.059 -0.896 0.000 1.197 142 L HN 0.205 nan 8.230 nan 0.000 0.427 143 V N 5.176 124.836 119.914 -0.422 0.000 2.383 143 V HA 0.236 4.357 4.120 0.001 0.000 0.275 143 V C 0.018 175.991 176.094 -0.202 0.000 1.036 143 V CA -0.535 61.549 62.300 -0.360 0.000 0.889 143 V CB 1.200 32.532 31.823 -0.818 0.000 0.985 143 V HN 0.914 nan 8.190 nan 0.000 0.459 144 c N 5.427 124.072 118.600 0.074 0.000 2.239 144 c HA 0.565 5.136 4.570 0.001 0.000 0.325 144 c C 0.772 174.799 174.090 -0.105 0.000 1.231 144 c CA -0.341 55.934 56.329 -0.091 0.000 1.652 144 c CB -0.070 42.181 42.510 -0.432 0.000 2.284 144 c HN 0.911 nan 8.230 nan 0.000 0.499 145 S N 4.879 120.542 115.700 -0.062 0.000 2.410 145 S HA 0.621 5.091 4.470 0.001 0.000 0.304 145 S C -0.640 173.977 174.600 0.028 0.000 1.095 145 S CA -0.392 57.824 58.200 0.027 0.000 1.089 145 S CB 0.425 63.711 63.200 0.143 0.000 0.968 145 S HN 0.691 nan 8.310 nan 0.000 0.480 146 V N 5.852 125.787 119.914 0.035 0.000 2.350 146 V HA 0.613 4.733 4.120 0.001 0.000 0.285 146 V C 0.119 176.366 176.094 0.255 0.000 1.014 146 V CA -0.505 61.821 62.300 0.044 0.000 0.831 146 V CB 1.113 32.855 31.823 -0.135 0.000 1.000 146 V HN 0.962 nan 8.190 nan 0.000 0.433 147 S N 2.205 118.062 115.700 0.262 0.000 2.671 147 S HA 0.678 5.148 4.470 0.001 0.000 0.299 147 S C -0.371 174.393 174.600 0.274 0.000 1.116 147 S CA -0.482 57.885 58.200 0.277 0.000 0.912 147 S CB 1.716 64.999 63.200 0.138 0.000 1.130 147 S HN 0.884 nan 8.310 nan 0.000 0.501 148 D N -0.072 120.382 120.400 0.091 0.000 2.904 148 D HA -0.148 4.492 4.640 0.001 0.000 0.231 148 D C -0.540 175.852 176.300 0.153 0.000 1.185 148 D CA 1.467 55.494 54.000 0.046 0.000 0.783 148 D CB -1.780 39.061 40.800 0.067 0.000 0.961 148 D HN 0.728 nan 8.370 nan 0.000 0.409 149 F N -0.253 119.768 119.950 0.118 0.000 2.643 149 F HA 0.800 5.328 4.527 0.001 0.000 0.314 149 F C -1.340 174.685 175.800 0.375 0.000 1.096 149 F CA -1.394 56.675 58.000 0.114 0.000 0.953 149 F CB 1.321 40.214 39.000 -0.179 0.000 1.345 149 F HN -0.034 nan 8.300 nan 0.000 0.468 150 Y N 1.808 122.417 120.300 0.515 0.000 2.521 150 Y HA 0.516 5.067 4.550 0.001 0.000 0.328 150 Y C -2.955 173.310 175.900 0.609 0.000 1.151 150 Y CA -1.926 56.516 58.100 0.570 0.000 1.054 150 Y CB 2.624 41.309 38.460 0.376 0.000 1.338 150 Y HN 0.549 nan 8.280 nan 0.000 0.453 151 P HA 0.180 nan 4.420 nan 0.000 0.289 151 P C 0.346 177.609 177.300 -0.061 0.000 1.299 151 P CA 0.425 63.300 63.100 -0.376 0.000 0.766 151 P CB 1.042 32.543 31.700 -0.332 0.000 1.226 152 G N 0.120 108.571 108.800 -0.582 0.000 2.443 152 G HA2 -0.153 3.808 3.960 0.001 0.000 0.219 152 G HA3 -0.153 3.808 3.960 0.001 0.000 0.219 152 G C 0.781 175.481 174.900 -0.333 0.000 1.131 152 G CA 0.054 44.569 45.100 -0.974 0.000 0.775 152 G HN 0.747 nan 8.290 nan 0.000 0.547 153 N N 0.414 119.007 118.700 -0.179 0.000 2.475 153 N HA 0.264 5.004 4.740 0.001 0.000 0.267 153 N C -0.673 174.832 175.510 -0.008 0.000 1.169 153 N CA 0.073 53.064 53.050 -0.098 0.000 0.947 153 N CB 1.810 40.246 38.487 -0.085 0.000 1.061 153 N HN 0.317 nan 8.380 nan 0.000 0.466 154 I N -0.499 120.033 120.570 -0.063 0.000 2.947 154 I HA 0.255 4.426 4.170 0.001 0.000 0.301 154 I C -1.744 174.299 176.117 -0.123 0.000 1.453 154 I CA -0.663 60.588 61.300 -0.083 0.000 0.984 154 I CB 2.313 40.147 38.000 -0.278 0.000 1.333 154 I HN 0.404 nan 8.210 nan 0.000 0.475 155 E N 4.937 125.066 120.200 -0.118 0.000 2.187 155 E HA 0.535 4.886 4.350 0.001 0.000 0.268 155 E C -1.480 175.029 176.600 -0.151 0.000 0.896 155 E CA -0.568 55.765 56.400 -0.112 0.000 0.766 155 E CB 2.742 32.402 29.700 -0.067 0.000 1.142 155 E HN 0.369 nan 8.360 nan 0.000 0.408 156 V N 4.054 123.864 119.914 -0.173 0.000 2.447 156 V HA 0.420 4.541 4.120 0.001 0.000 0.292 156 V C -0.130 175.808 176.094 -0.259 0.000 1.021 156 V CA -0.717 61.436 62.300 -0.245 0.000 0.850 156 V CB 1.493 33.142 31.823 -0.290 0.000 1.005 156 V HN 0.472 nan 8.190 nan 0.000 0.426 157 R N 2.855 123.201 120.500 -0.256 0.000 2.732 157 R HA 0.584 4.925 4.340 0.001 0.000 0.278 157 R C -1.532 174.539 176.300 -0.382 0.000 0.976 157 R CA -0.485 55.443 56.100 -0.286 0.000 0.963 157 R CB 2.378 32.557 30.300 -0.201 0.000 1.150 157 R HN 0.629 nan 8.270 nan 0.000 0.478 158 W N 2.074 123.119 121.300 -0.425 0.000 2.532 158 W HA 0.426 5.087 4.660 0.001 0.000 0.321 158 W C -0.970 175.239 176.519 -0.517 0.000 1.037 158 W CA -0.496 56.660 57.345 -0.314 0.000 1.220 158 W CB 1.218 30.530 29.460 -0.247 0.000 1.361 158 W HN 0.360 nan 8.180 nan 0.000 0.468 159 F N 2.835 123.016 119.950 0.385 0.000 2.507 159 F HA 0.460 4.987 4.527 0.001 0.000 0.325 159 F C 0.216 176.175 175.800 0.266 0.000 1.116 159 F CA -1.166 56.977 58.000 0.239 0.000 0.930 159 F CB 1.742 40.849 39.000 0.179 0.000 1.146 159 F HN 0.104 nan 8.300 nan 0.000 0.447 160 R N 3.520 124.234 120.500 0.356 0.000 2.239 160 R HA 0.282 4.623 4.340 0.001 0.000 0.332 160 R C -0.281 176.197 176.300 0.296 0.000 0.988 160 R CA -0.221 56.102 56.100 0.371 0.000 0.859 160 R CB 0.092 30.527 30.300 0.226 0.000 1.148 160 R HN 0.835 nan 8.270 nan 0.000 0.482 161 N N 3.195 122.058 118.700 0.272 0.000 2.721 161 N HA -0.224 4.516 4.740 0.001 0.000 0.249 161 N C 0.589 176.188 175.510 0.148 0.000 1.072 161 N CA 1.433 54.580 53.050 0.161 0.000 0.710 161 N CB -1.145 37.412 38.487 0.117 0.000 0.993 161 N HN 1.062 nan 8.380 nan 0.000 0.547 162 G N -1.319 107.597 108.800 0.192 0.000 2.217 162 G HA2 -0.326 3.635 3.960 0.001 0.000 0.246 162 G HA3 -0.326 3.635 3.960 0.001 0.000 0.246 162 G C -0.072 174.981 174.900 0.255 0.000 0.990 162 G CA 0.602 45.788 45.100 0.142 0.000 0.627 162 G HN 0.487 nan 8.290 nan 0.000 0.522 163 K N 1.052 121.626 120.400 0.291 0.000 2.235 163 K HA 0.441 4.762 4.320 0.001 0.000 0.266 163 K C 0.012 176.777 176.600 0.276 0.000 0.980 163 K CA -0.580 55.865 56.287 0.264 0.000 0.849 163 K CB 1.843 34.431 32.500 0.147 0.000 1.098 163 K HN 0.338 nan 8.250 nan 0.000 0.445 164 E N 3.307 123.628 120.200 0.200 0.000 2.366 164 E HA -0.058 4.293 4.350 0.001 0.000 0.266 164 E C -0.590 175.922 176.600 -0.146 0.000 1.015 164 E CA -0.144 56.121 56.400 -0.226 0.000 0.906 164 E CB 0.617 30.145 29.700 -0.288 0.000 0.979 164 E HN 0.286 nan 8.360 nan 0.000 0.443 165 E N 4.565 124.657 120.200 -0.180 0.000 2.180 165 E HA 0.045 4.396 4.350 0.001 0.000 0.283 165 E C -0.103 176.433 176.600 -0.106 0.000 1.061 165 E CA 0.095 56.426 56.400 -0.115 0.000 0.861 165 E CB 1.217 30.837 29.700 -0.133 0.000 1.056 165 E HN 0.501 nan 8.360 nan 0.000 0.407 166 K N 0.765 121.117 120.400 -0.079 0.000 2.355 166 K HA 0.083 4.403 4.320 0.001 0.000 0.198 166 K C 0.543 177.112 176.600 -0.052 0.000 1.039 166 K CA 0.319 56.567 56.287 -0.064 0.000 1.075 166 K CB 0.693 33.163 32.500 -0.050 0.000 0.870 166 K HN 0.462 nan 8.250 nan 0.000 0.540 167 T N -3.475 111.044 114.554 -0.059 0.000 2.907 167 T HA 0.518 4.869 4.350 0.001 0.000 0.290 167 T C 0.840 175.494 174.700 -0.076 0.000 1.066 167 T CA -0.230 61.836 62.100 -0.056 0.000 1.012 167 T CB 1.852 70.691 68.868 -0.048 0.000 1.184 167 T HN 0.151 nan 8.240 nan 0.000 0.522 168 G N 0.387 109.143 108.800 -0.073 0.000 2.153 168 G HA2 -0.176 3.784 3.960 0.001 0.000 0.252 168 G HA3 -0.176 3.784 3.960 0.001 0.000 0.252 168 G C 0.005 174.841 174.900 -0.105 0.000 0.994 168 G CA 0.012 45.053 45.100 -0.098 0.000 0.698 168 G HN 0.748 nan 8.290 nan 0.000 0.521 169 I N 0.417 120.949 120.570 -0.063 0.000 2.440 169 I HA 0.613 4.783 4.170 0.001 0.000 0.294 169 I C 0.526 176.630 176.117 -0.021 0.000 0.995 169 I CA -1.119 60.166 61.300 -0.025 0.000 1.306 169 I CB 1.445 39.454 38.000 0.015 0.000 1.407 169 I HN -0.098 nan 8.210 nan 0.000 0.501 170 V N 4.229 124.138 119.914 -0.008 0.000 2.686 170 V HA 0.490 4.611 4.120 0.001 0.000 0.306 170 V C -0.158 175.941 176.094 0.008 0.000 1.065 170 V CA -0.513 61.781 62.300 -0.009 0.000 0.894 170 V CB 2.047 33.856 31.823 -0.024 0.000 1.004 170 V HN 0.865 nan 8.190 nan 0.000 0.424 171 S N 1.773 117.476 115.700 0.004 0.000 2.566 171 S HA 0.556 5.027 4.470 0.001 0.000 0.298 171 S C 0.909 175.515 174.600 0.010 0.000 1.083 171 S CA 0.262 58.467 58.200 0.008 0.000 0.978 171 S CB 2.109 65.309 63.200 -0.000 0.000 1.073 171 S HN 1.024 nan 8.310 nan 0.000 0.491 172 T N 0.332 114.897 114.554 0.018 0.000 3.065 172 T HA 0.529 4.880 4.350 0.001 0.000 0.252 172 T C 1.148 175.862 174.700 0.024 0.000 1.099 172 T CA 0.657 62.771 62.100 0.023 0.000 1.063 172 T CB -0.658 68.231 68.868 0.034 0.000 0.948 172 T HN 1.733 nan 8.240 nan 0.000 0.506 173 G N 1.203 110.017 108.800 0.022 0.000 2.685 173 G HA2 -0.004 3.957 3.960 0.001 0.000 0.387 173 G HA3 -0.004 3.957 3.960 0.001 0.000 0.387 173 G C -0.891 174.034 174.900 0.041 0.000 1.324 173 G CA -0.508 44.604 45.100 0.021 0.000 0.878 173 G HN 0.763 nan 8.290 nan 0.000 0.527 174 L N 0.722 121.966 121.223 0.035 0.000 2.334 174 L HA 0.586 4.927 4.340 0.001 0.000 0.286 174 L C 0.563 177.501 176.870 0.114 0.000 1.108 174 L CA -0.445 54.429 54.840 0.057 0.000 0.875 174 L CB 0.727 42.763 42.059 -0.039 0.000 1.246 174 L HN 0.634 nan 8.230 nan 0.000 0.439 175 V N 5.934 125.929 119.914 0.136 0.000 2.427 175 V HA 0.286 4.406 4.120 0.001 0.000 0.268 175 V C 0.595 176.778 176.094 0.149 0.000 1.046 175 V CA -0.466 61.899 62.300 0.108 0.000 0.970 175 V CB 0.565 32.423 31.823 0.059 0.000 1.001 175 V HN 0.754 nan 8.190 nan 0.000 0.476 176 R N 4.439 124.996 120.500 0.094 0.000 2.254 176 R HA 0.270 4.611 4.340 0.001 0.000 0.318 176 R C 0.322 176.505 176.300 -0.195 0.000 1.031 176 R CA -0.478 55.549 56.100 -0.122 0.000 0.905 176 R CB 0.570 30.816 30.300 -0.090 0.000 1.050 176 R HN 0.682 nan 8.270 nan 0.000 0.456 177 N N 2.867 121.390 118.700 -0.294 0.000 2.336 177 N HA 0.078 4.818 4.740 0.001 0.000 0.189 177 N C 0.929 176.322 175.510 -0.195 0.000 1.113 177 N CA 0.830 53.762 53.050 -0.197 0.000 0.858 177 N CB 0.984 39.370 38.487 -0.168 0.000 0.970 177 N HN 0.948 nan 8.380 nan 0.000 0.471 178 G N 1.853 110.490 108.800 -0.272 0.000 2.245 178 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 178 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 178 G C 0.201 174.980 174.900 -0.202 0.000 0.985 178 G CA 0.706 45.658 45.100 -0.246 0.000 0.625 178 G HN 0.539 nan 8.290 nan 0.000 0.536 179 D N -1.216 119.093 120.400 -0.152 0.000 2.615 179 D HA 0.270 4.910 4.640 0.001 0.000 0.236 179 D C 0.622 176.977 176.300 0.092 0.000 1.233 179 D CA -0.881 53.120 54.000 0.000 0.000 0.829 179 D CB -0.972 39.818 40.800 -0.016 0.000 1.024 179 D HN 0.660 nan 8.370 nan 0.000 0.490 180 W N 0.505 121.653 121.300 -0.253 0.000 4.849 180 W HA -0.228 4.432 4.660 0.001 0.000 0.358 180 W C 0.015 176.379 176.519 -0.258 0.000 1.331 180 W CA 0.979 58.142 57.345 -0.303 0.000 0.844 180 W CB -2.639 26.591 29.460 -0.383 0.000 2.434 180 W HN 0.371 nan 8.180 nan 0.000 1.458 181 T N -2.991 111.425 114.554 -0.230 0.000 2.982 181 T HA 0.753 5.103 4.350 0.001 0.000 0.321 181 T C -0.415 173.961 174.700 -0.540 0.000 1.229 181 T CA -1.002 60.969 62.100 -0.215 0.000 1.044 181 T CB 1.716 70.524 68.868 -0.100 0.000 1.184 181 T HN -0.046 nan 8.240 nan 0.000 0.477 182 F N 1.091 120.703 119.950 -0.562 0.000 2.544 182 F HA 0.836 5.364 4.527 0.001 0.000 0.378 182 F C 0.506 175.805 175.800 -0.834 0.000 1.112 182 F CA -0.697 56.859 58.000 -0.740 0.000 1.115 182 F CB 1.438 39.877 39.000 -0.935 0.000 1.436 182 F HN 0.948 nan 8.300 nan 0.000 0.496 183 Q N -0.706 118.960 119.800 -0.224 0.000 2.647 183 Q HA 0.605 4.946 4.340 0.001 0.000 0.283 183 Q C -1.572 174.560 176.000 0.221 0.000 0.943 183 Q CA -0.968 54.880 55.803 0.076 0.000 0.813 183 Q CB 2.352 31.113 28.738 0.039 0.000 1.477 183 Q HN 0.722 nan 8.270 nan 0.000 0.393 184 T N 0.372 115.079 114.554 0.256 0.000 2.775 184 T HA 0.590 4.940 4.350 0.001 0.000 0.320 184 T C -2.053 172.704 174.700 0.095 0.000 1.597 184 T CA -0.605 61.591 62.100 0.159 0.000 1.022 184 T CB 1.402 70.369 68.868 0.164 0.000 1.485 184 T HN 0.596 nan 8.240 nan 0.000 0.494 185 L N 2.352 123.608 121.223 0.054 0.000 2.410 185 L HA 0.810 5.151 4.340 0.001 0.000 0.270 185 L C -0.973 175.905 176.870 0.013 0.000 0.983 185 L CA -1.150 53.707 54.840 0.028 0.000 0.822 185 L CB 2.362 44.446 42.059 0.041 0.000 1.285 185 L HN 0.414 nan 8.230 nan 0.000 0.409 186 V N 3.938 123.854 119.914 0.004 0.000 2.409 186 V HA 0.482 4.603 4.120 0.001 0.000 0.290 186 V C -0.034 176.187 176.094 0.211 0.000 1.017 186 V CA -0.265 62.063 62.300 0.048 0.000 0.841 186 V CB 1.726 33.517 31.823 -0.053 0.000 1.003 186 V HN 0.720 nan 8.190 nan 0.000 0.426 187 M N 5.500 125.192 119.600 0.153 0.000 2.537 187 M HA 0.627 5.108 4.480 0.001 0.000 0.324 187 M C -1.117 175.161 176.300 -0.036 0.000 1.187 187 M CA -0.839 54.511 55.300 0.083 0.000 0.993 187 M CB 2.050 34.628 32.600 -0.036 0.000 1.666 187 M HN 0.394 nan 8.290 nan 0.000 0.461 188 L N 2.107 123.111 121.223 -0.366 0.000 2.362 188 L HA 0.470 4.810 4.340 0.001 0.000 0.275 188 L C -0.976 175.625 176.870 -0.448 0.000 0.998 188 L CA -0.394 54.098 54.840 -0.580 0.000 0.820 188 L CB 1.741 43.037 42.059 -1.271 0.000 1.270 188 L HN 0.660 nan 8.230 nan 0.000 0.415 189 E N 3.051 123.064 120.200 -0.312 0.000 2.194 189 E HA 0.535 4.886 4.350 0.001 0.000 0.284 189 E C -0.682 175.767 176.600 -0.251 0.000 1.035 189 E CA -0.264 56.001 56.400 -0.226 0.000 0.836 189 E CB 1.219 30.831 29.700 -0.146 0.000 1.070 189 E HN 0.590 nan 8.360 nan 0.000 0.401 190 T N 1.282 115.707 114.554 -0.215 0.000 2.886 190 T HA 0.225 4.575 4.350 0.001 0.000 0.330 190 T C -1.586 173.089 174.700 -0.041 0.000 1.488 190 T CA -0.637 61.360 62.100 -0.171 0.000 1.054 190 T CB 1.317 69.976 68.868 -0.348 0.000 1.348 190 T HN 0.144 nan 8.240 nan 0.000 0.489 191 V N 5.424 125.351 119.914 0.022 0.000 2.259 191 V HA 0.362 4.483 4.120 0.001 0.000 0.267 191 V C -2.253 173.929 176.094 0.147 0.000 1.051 191 V CA -1.678 60.663 62.300 0.069 0.000 0.830 191 V CB 0.661 32.508 31.823 0.040 0.000 1.080 191 V HN 0.706 nan 8.190 nan 0.000 0.467 192 P HA 0.055 nan 4.420 nan 0.000 0.258 192 P C -0.392 176.973 177.300 0.109 0.000 1.187 192 P CA 0.307 63.568 63.100 0.269 0.000 0.767 192 P CB 0.230 32.139 31.700 0.348 0.000 0.770 193 Q N 2.269 122.106 119.800 0.061 0.000 2.400 193 Q HA 0.218 4.558 4.340 0.001 0.000 0.255 193 Q C -0.127 175.837 176.000 -0.060 0.000 1.008 193 Q CA -0.289 55.520 55.803 0.009 0.000 0.841 193 Q CB 0.992 29.746 28.738 0.028 0.000 1.220 193 Q HN 0.339 nan 8.270 nan 0.000 0.474 194 S N 1.101 116.759 115.700 -0.070 0.000 2.931 194 S HA 0.179 4.649 4.470 0.001 0.000 0.342 194 S C 1.240 175.781 174.600 -0.098 0.000 1.220 194 S CA 1.088 59.224 58.200 -0.106 0.000 1.045 194 S CB 0.028 63.180 63.200 -0.080 0.000 0.758 194 S HN 0.920 nan 8.310 nan 0.000 0.508 195 G N 2.845 111.565 108.800 -0.132 0.000 2.255 195 G HA2 -0.155 3.806 3.960 0.001 0.000 0.196 195 G HA3 -0.155 3.806 3.960 0.001 0.000 0.196 195 G C -0.353 174.478 174.900 -0.115 0.000 0.998 195 G CA -0.506 44.533 45.100 -0.102 0.000 0.656 195 G HN 0.626 nan 8.290 nan 0.000 0.490 196 E N 0.400 120.495 120.200 -0.174 0.000 2.249 196 E HA 0.521 4.872 4.350 0.001 0.000 0.280 196 E C -0.457 175.935 176.600 -0.347 0.000 1.016 196 E CA -0.553 55.718 56.400 -0.215 0.000 0.830 196 E CB 2.438 31.995 29.700 -0.238 0.000 1.081 196 E HN 0.119 nan 8.360 nan 0.000 0.395 197 V N 4.288 124.095 119.914 -0.177 0.000 2.350 197 V HA 0.219 4.340 4.120 0.001 0.000 0.285 197 V C -0.759 175.422 176.094 0.144 0.000 1.014 197 V CA -0.771 61.477 62.300 -0.086 0.000 0.831 197 V CB 0.001 31.825 31.823 0.001 0.000 1.000 197 V HN 0.610 nan 8.190 nan 0.000 0.433 198 Y N 2.353 122.809 120.300 0.261 0.000 2.313 198 Y HA 0.555 5.105 4.550 0.001 0.000 0.332 198 Y C 0.760 176.928 175.900 0.446 0.000 1.071 198 Y CA -0.701 57.601 58.100 0.336 0.000 1.169 198 Y CB 1.840 40.483 38.460 0.305 0.000 1.192 198 Y HN 0.517 nan 8.280 nan 0.000 0.487 199 T N 2.712 117.677 114.554 0.684 0.000 2.937 199 T HA 0.152 4.502 4.350 0.001 0.000 0.297 199 T C -0.950 174.029 174.700 0.465 0.000 0.991 199 T CA -0.584 61.830 62.100 0.524 0.000 0.990 199 T CB 0.830 69.886 68.868 0.314 0.000 0.991 199 T HN 0.742 nan 8.240 nan 0.000 0.440 200 c N 4.064 122.715 118.600 0.085 0.000 2.527 200 c HA 0.576 5.146 4.570 0.001 0.000 0.396 200 c C 0.309 174.304 174.090 -0.159 0.000 1.289 200 c CA -0.125 55.902 56.329 -0.504 0.000 2.047 200 c CB -0.335 41.657 42.510 -0.863 0.000 2.568 200 c HN 0.981 nan 8.230 nan 0.000 0.573 201 Q N 4.178 123.905 119.800 -0.121 0.000 2.333 201 Q HA 0.706 5.046 4.340 0.001 0.000 0.267 201 Q C -1.740 174.197 176.000 -0.105 0.000 1.012 201 Q CA -0.522 55.278 55.803 -0.005 0.000 0.824 201 Q CB 1.664 30.545 28.738 0.238 0.000 1.290 201 Q HN 0.671 nan 8.270 nan 0.000 0.449 202 V N 4.024 123.880 119.914 -0.097 0.000 2.443 202 V HA 0.385 4.506 4.120 0.001 0.000 0.293 202 V C -0.914 175.136 176.094 -0.075 0.000 1.021 202 V CA -0.701 61.521 62.300 -0.129 0.000 0.848 202 V CB 1.617 33.336 31.823 -0.172 0.000 0.998 202 V HN 0.846 nan 8.190 nan 0.000 0.424 203 E N 4.245 124.406 120.200 -0.064 0.000 2.183 203 E HA 0.644 4.995 4.350 0.001 0.000 0.271 203 E C -0.989 175.624 176.600 0.023 0.000 0.919 203 E CA -0.700 55.689 56.400 -0.019 0.000 0.781 203 E CB 2.592 32.281 29.700 -0.019 0.000 1.140 203 E HN 0.767 nan 8.360 nan 0.000 0.402 204 H N 2.552 121.568 119.070 -0.090 0.000 3.112 204 H HA 0.111 4.668 4.556 0.001 0.000 0.347 204 H C -2.428 172.881 175.328 -0.032 0.000 1.188 204 H CA -1.762 54.233 56.048 -0.089 0.000 1.240 204 H CB 2.394 32.075 29.762 -0.135 0.000 1.920 204 H HN 0.174 nan 8.280 nan 0.000 0.535 205 P HA -0.192 nan 4.420 nan 0.000 0.218 205 P C 1.163 178.329 177.300 -0.223 0.000 1.147 205 P CA 2.124 65.012 63.100 -0.353 0.000 0.827 205 P CB 0.146 31.622 31.700 -0.373 0.000 0.778 206 S N -2.303 113.259 115.700 -0.231 0.000 2.631 206 S HA 0.106 4.577 4.470 0.001 0.000 0.217 206 S C 0.391 175.057 174.600 0.110 0.000 0.958 206 S CA -0.098 58.146 58.200 0.074 0.000 0.920 206 S CB -0.856 62.527 63.200 0.304 0.000 0.776 206 S HN 0.003 nan 8.310 nan 0.000 0.517 207 L N 1.931 123.194 121.223 0.066 0.000 2.356 207 L HA 0.399 4.739 4.340 0.001 0.000 0.277 207 L C 1.605 178.489 176.870 0.022 0.000 0.996 207 L CA -0.505 54.370 54.840 0.057 0.000 0.822 207 L CB 2.000 44.099 42.059 0.066 0.000 1.256 207 L HN 0.266 nan 8.230 nan 0.000 0.413 208 T N -1.520 113.047 114.554 0.022 0.000 2.674 208 T HA -0.049 4.302 4.350 0.001 0.000 0.265 208 T C 0.383 175.087 174.700 0.006 0.000 1.039 208 T CA 0.901 63.008 62.100 0.012 0.000 1.150 208 T CB -0.035 68.841 68.868 0.014 0.000 0.864 208 T HN 0.449 nan 8.240 nan 0.000 0.427 209 D N 1.703 122.107 120.400 0.008 0.000 2.481 209 D HA 0.541 5.181 4.640 0.001 0.000 0.244 209 D C -2.870 173.430 176.300 0.000 0.000 1.057 209 D CA -2.128 51.873 54.000 0.001 0.000 0.848 209 D CB 1.449 42.248 40.800 -0.002 0.000 1.388 209 D HN 0.082 nan 8.370 nan 0.000 0.475 210 P HA 0.025 nan 4.420 nan 0.000 0.264 210 P C -0.471 176.820 177.300 -0.015 0.000 1.193 210 P CA -0.025 63.069 63.100 -0.011 0.000 0.763 210 P CB 0.515 32.208 31.700 -0.012 0.000 0.810 211 V N 3.448 123.350 119.914 -0.019 0.000 2.775 211 V HA 0.420 4.541 4.120 0.001 0.000 0.299 211 V C 0.849 176.926 176.094 -0.029 0.000 1.062 211 V CA 0.141 62.428 62.300 -0.020 0.000 1.063 211 V CB 1.138 32.946 31.823 -0.024 0.000 0.994 211 V HN 0.741 nan 8.190 nan 0.000 0.483 212 T N 0.843 115.388 114.554 -0.015 0.000 2.896 212 T HA 0.811 5.162 4.350 0.001 0.000 0.297 212 T C -1.174 173.537 174.700 0.018 0.000 1.108 212 T CA -0.700 61.397 62.100 -0.005 0.000 1.004 212 T CB 1.934 70.800 68.868 -0.003 0.000 1.159 212 T HN 0.421 nan 8.240 nan 0.000 0.499 213 V N 2.057 121.998 119.914 0.044 0.000 2.711 213 V HA 0.456 4.576 4.120 0.001 0.000 0.304 213 V C -0.666 175.535 176.094 0.178 0.000 1.097 213 V CA -0.859 61.495 62.300 0.090 0.000 0.906 213 V CB 1.842 33.704 31.823 0.066 0.000 1.015 213 V HN 1.046 nan 8.190 nan 0.000 0.427 214 E N 2.836 123.156 120.200 0.200 0.000 2.222 214 E HA 0.648 4.998 4.350 0.001 0.000 0.267 214 E C -1.188 175.632 176.600 0.366 0.000 0.963 214 E CA -0.659 55.902 56.400 0.268 0.000 0.837 214 E CB 2.903 32.703 29.700 0.166 0.000 1.183 214 E HN 0.598 nan 8.360 nan 0.000 0.403 215 W N 0.000 121.400 121.300 0.167 0.000 2.388 215 W HA 0.000 4.661 4.660 0.001 0.000 0.303 215 W CA 0.000 57.419 57.345 0.124 0.000 1.226 215 W CB 0.000 29.581 29.460 0.201 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535