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 1qou_1_A DATA FIRST_RESID 9 DATA SEQUENCE GRVIGDVVDH FTSTVKMSVI YNXIKHVYNG HELFPSAVTS TPXRVEVHGG DATA SEQUENCE DMRSFFTLIM TDPDVPGPSD PYLREHLHWI VTDIPTTDSS FGKEVVSYEM DATA SEQUENCE PRPNXXIGIH RFVFLLFKQK RGXXXXXXXX XXXXVVCRDG FNTRKFTQEN DATA SEQUENCE ELGLPVAAVF FNCQRET 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 9 G C 0.000 174.845 174.900 -0.091 0.000 0.946 9 G CA 0.000 44.972 45.100 -0.213 0.000 0.502 10 R N 0.862 121.268 120.500 -0.156 0.000 2.148 10 R HA 0.167 4.530 4.340 0.038 0.000 0.227 10 R C 2.243 178.523 176.300 -0.034 0.000 1.103 10 R CA 1.889 57.912 56.100 -0.129 0.000 0.983 10 R CB -1.195 29.030 30.300 -0.124 0.000 0.874 10 R HN 0.475 nan 8.270 nan 0.000 0.451 11 V N 1.414 121.300 119.914 -0.046 0.000 2.951 11 V HA 0.225 4.368 4.120 0.038 0.000 0.255 11 V C 2.017 178.026 176.094 -0.141 0.000 1.088 11 V CA 1.501 63.740 62.300 -0.101 0.000 1.109 11 V CB -0.336 31.372 31.823 -0.191 0.000 0.724 11 V HN 0.744 nan 8.190 nan 0.000 0.471 12 I N -2.573 117.953 120.570 -0.074 0.000 3.762 12 I HA 0.497 4.689 4.170 0.038 0.000 0.333 12 I C 1.605 177.753 176.117 0.052 0.000 1.566 12 I CA 0.186 61.457 61.300 -0.049 0.000 1.129 12 I CB -0.041 37.935 38.000 -0.040 0.000 1.218 12 I HN 0.008 nan 8.210 nan 0.000 0.456 13 G N 1.900 110.751 108.800 0.085 0.000 2.559 13 G HA2 -0.217 3.766 3.960 0.038 0.000 0.216 13 G HA3 -0.217 3.766 3.960 0.038 0.000 0.216 13 G C 1.125 176.036 174.900 0.018 0.000 1.126 13 G CA 1.024 46.178 45.100 0.091 0.000 0.778 13 G HN 0.674 nan 8.290 nan 0.000 0.543 14 D N 0.292 120.694 120.400 0.004 0.000 2.347 14 D HA -0.023 4.640 4.640 0.038 0.000 0.213 14 D C 2.076 178.374 176.300 -0.004 0.000 0.985 14 D CA 0.312 54.305 54.000 -0.011 0.000 0.879 14 D CB -0.105 40.680 40.800 -0.026 0.000 0.919 14 D HN 0.288 nan 8.370 nan 0.000 0.526 15 V N 0.329 120.252 119.914 0.015 0.000 2.672 15 V HA 0.071 4.214 4.120 0.038 0.000 0.242 15 V C 1.128 177.267 176.094 0.075 0.000 1.059 15 V CA 0.876 63.198 62.300 0.038 0.000 1.081 15 V CB 0.639 32.487 31.823 0.042 0.000 0.752 15 V HN 0.265 nan 8.190 nan 0.000 0.472 16 V N -2.838 117.143 119.914 0.111 0.000 3.114 16 V HA 0.644 4.787 4.120 0.038 0.000 0.308 16 V C -1.327 174.855 176.094 0.147 0.000 1.168 16 V CA -1.140 61.251 62.300 0.151 0.000 1.015 16 V CB 1.891 33.849 31.823 0.224 0.000 1.050 16 V HN 0.091 nan 8.190 nan 0.000 0.433 17 D N 1.059 121.536 120.400 0.128 0.000 2.361 17 D HA 0.261 4.924 4.640 0.038 0.000 0.239 17 D C 0.134 176.560 176.300 0.211 0.000 1.200 17 D CA 0.223 54.259 54.000 0.060 0.000 0.915 17 D CB 0.153 40.980 40.800 0.046 0.000 1.170 17 D HN 0.695 nan 8.370 nan 0.000 0.444 18 H N 0.383 119.528 119.070 0.125 0.000 2.871 18 H HA 0.242 4.821 4.556 0.039 0.000 0.355 18 H C 0.137 175.553 175.328 0.147 0.000 1.092 18 H CA 0.160 56.239 56.048 0.051 0.000 1.420 18 H CB -0.146 29.598 29.762 -0.031 0.000 1.400 18 H HN 0.300 nan 8.280 nan 0.000 0.604 19 F N -1.772 118.274 119.950 0.159 0.000 2.685 19 F HA 0.526 5.074 4.527 0.035 0.000 0.315 19 F C -0.525 175.312 175.800 0.063 0.000 1.126 19 F CA -1.267 56.790 58.000 0.095 0.000 0.950 19 F CB 1.075 40.121 39.000 0.077 0.000 1.360 19 F HN 0.356 nan 8.300 nan 0.000 0.469 20 T N -0.628 114.082 114.554 0.261 0.000 2.772 20 T HA 0.499 4.872 4.350 0.038 0.000 0.288 20 T C -0.474 174.381 174.700 0.258 0.000 0.994 20 T CA -0.680 61.504 62.100 0.140 0.000 0.951 20 T CB 0.834 69.752 68.868 0.084 0.000 0.933 20 T HN 0.732 nan 8.240 nan 0.000 0.447 21 S N 2.956 118.800 115.700 0.240 0.000 2.546 21 S HA 0.204 4.697 4.470 0.038 0.000 0.290 21 S C 1.541 176.219 174.600 0.129 0.000 1.262 21 S CA -0.104 58.237 58.200 0.234 0.000 1.083 21 S CB 0.314 63.626 63.200 0.186 0.000 0.859 21 S HN 0.964 nan 8.310 nan 0.000 0.495 22 T N -0.303 114.313 114.554 0.104 0.000 3.010 22 T HA 0.333 4.705 4.350 0.038 0.000 0.257 22 T C 0.239 174.967 174.700 0.046 0.000 1.020 22 T CA -0.157 61.987 62.100 0.074 0.000 0.938 22 T CB 0.126 69.044 68.868 0.083 0.000 1.049 22 T HN 0.316 nan 8.240 nan 0.000 0.522 23 V N 0.934 120.859 119.914 0.019 0.000 2.841 23 V HA 0.485 4.627 4.120 0.038 0.000 0.310 23 V C -0.845 175.235 176.094 -0.025 0.000 1.090 23 V CA -1.251 61.028 62.300 -0.036 0.000 0.930 23 V CB 2.573 34.309 31.823 -0.145 0.000 1.014 23 V HN 0.175 nan 8.190 nan 0.000 0.425 24 K N 4.489 124.892 120.400 0.004 0.000 2.130 24 K HA 0.836 5.179 4.320 0.038 0.000 0.268 24 K C -0.533 176.117 176.600 0.082 0.000 0.983 24 K CA -0.417 55.911 56.287 0.069 0.000 0.893 24 K CB 1.589 34.150 32.500 0.102 0.000 1.066 24 K HN 0.782 nan 8.250 nan 0.000 0.450 25 M N -1.281 118.363 119.600 0.072 0.000 2.520 25 M HA 0.513 5.016 4.480 0.038 0.000 0.283 25 M C -1.446 174.839 176.300 -0.024 0.000 1.237 25 M CA -0.611 54.645 55.300 -0.074 0.000 0.885 25 M CB 2.404 34.903 32.600 -0.169 0.000 1.727 25 M HN 0.304 nan 8.290 nan 0.000 0.468 26 S N 1.167 116.799 115.700 -0.114 0.000 2.526 26 S HA 0.771 5.263 4.470 0.038 0.000 0.293 26 S C -1.088 173.325 174.600 -0.311 0.000 1.092 26 S CA -0.757 57.358 58.200 -0.140 0.000 0.980 26 S CB 2.283 65.531 63.200 0.079 0.000 1.048 26 S HN 0.569 nan 8.310 nan 0.000 0.483 27 V N 3.933 123.553 119.914 -0.489 0.000 2.350 27 V HA 0.439 4.581 4.120 0.038 0.000 0.285 27 V C -0.937 174.881 176.094 -0.459 0.000 1.014 27 V CA -0.617 61.380 62.300 -0.506 0.000 0.831 27 V CB 0.982 32.398 31.823 -0.679 0.000 1.000 27 V HN 0.692 nan 8.190 nan 0.000 0.433 28 I N 5.380 125.735 120.570 -0.358 0.000 2.354 28 I HA 0.472 4.665 4.170 0.038 0.000 0.292 28 I C -0.329 175.607 176.117 -0.301 0.000 0.989 28 I CA -0.983 60.176 61.300 -0.236 0.000 1.188 28 I CB 1.004 38.924 38.000 -0.134 0.000 1.342 28 I HN 0.447 nan 8.210 nan 0.000 0.457 29 Y N 4.678 124.883 120.300 -0.158 0.000 2.534 29 Y HA 0.426 4.998 4.550 0.036 0.000 0.329 29 Y C 0.796 176.630 175.900 -0.110 0.000 1.154 29 Y CA -0.190 57.821 58.100 -0.149 0.000 1.192 29 Y CB 1.363 39.726 38.460 -0.162 0.000 1.275 29 Y HN 0.499 nan 8.280 nan 0.000 0.491 33 K N 2.847 123.280 120.400 0.054 0.000 2.443 33 K HA 0.473 4.816 4.320 0.038 0.000 0.252 33 K C -1.671 174.971 176.600 0.071 0.000 0.933 33 K CA -0.691 55.634 56.287 0.064 0.000 0.792 33 K CB 2.341 34.854 32.500 0.022 0.000 1.185 33 K HN 0.889 nan 8.250 nan 0.000 0.425 34 H N 0.382 119.418 119.070 -0.056 0.000 2.472 34 H HA 0.418 4.998 4.556 0.039 0.000 0.338 34 H C -0.769 174.383 175.328 -0.294 0.000 1.133 34 H CA -0.655 55.278 56.048 -0.192 0.000 1.216 34 H CB 1.188 30.786 29.762 -0.274 0.000 1.497 34 H HN 0.161 nan 8.280 nan 0.000 0.500 35 V N 5.921 125.459 119.914 -0.627 0.000 2.488 35 V HA 0.065 4.207 4.120 0.038 0.000 0.277 35 V C -0.661 175.122 176.094 -0.517 0.000 1.046 35 V CA -0.039 62.029 62.300 -0.386 0.000 0.986 35 V CB -0.160 31.545 31.823 -0.197 0.000 0.989 35 V HN 0.670 nan 8.190 nan 0.000 0.475 36 Y N 3.089 123.292 120.300 -0.162 0.000 2.341 36 Y HA 0.371 4.943 4.550 0.037 0.000 0.337 36 Y C 0.862 176.545 175.900 -0.363 0.000 1.014 36 Y CA -0.942 56.963 58.100 -0.324 0.000 1.111 36 Y CB 0.986 38.930 38.460 -0.861 0.000 1.194 36 Y HN 0.542 nan 8.280 nan 0.000 0.462 37 N N 1.863 120.497 118.700 -0.110 0.000 2.357 37 N HA 0.046 4.809 4.740 0.038 0.000 0.257 37 N C 1.105 176.454 175.510 -0.268 0.000 1.250 37 N CA 1.715 54.631 53.050 -0.223 0.000 0.862 37 N CB 0.853 39.329 38.487 -0.018 0.000 1.066 37 N HN 1.053 nan 8.380 nan 0.000 0.468 38 G N 1.292 109.655 108.800 -0.728 0.000 2.205 38 G HA2 -0.254 3.729 3.960 0.038 0.000 0.261 38 G HA3 -0.254 3.729 3.960 0.038 0.000 0.261 38 G C 0.062 175.006 174.900 0.072 0.000 0.980 38 G CA 0.099 45.029 45.100 -0.284 0.000 0.632 38 G HN 0.784 nan 8.290 nan 0.000 0.533 39 H N 0.689 119.710 119.070 -0.081 0.000 2.547 39 H HA 0.452 5.030 4.556 0.037 0.000 0.362 39 H C 0.161 175.497 175.328 0.014 0.000 1.181 39 H CA -0.097 55.945 56.048 -0.010 0.000 1.376 39 H CB 1.152 30.934 29.762 0.033 0.000 1.488 39 H HN 0.388 nan 8.280 nan 0.000 0.583 40 E N 2.216 122.459 120.200 0.072 0.000 2.216 40 E HA 0.326 4.699 4.350 0.038 0.000 0.279 40 E C -1.220 175.286 176.600 -0.156 0.000 0.997 40 E CA -0.541 55.867 56.400 0.014 0.000 0.817 40 E CB 0.790 30.463 29.700 -0.045 0.000 1.096 40 E HN 0.353 nan 8.360 nan 0.000 0.393 41 L N 4.026 125.145 121.223 -0.173 0.000 2.362 41 L HA 0.463 4.826 4.340 0.038 0.000 0.271 41 L C -0.680 176.013 176.870 -0.296 0.000 1.002 41 L CA -1.080 53.523 54.840 -0.395 0.000 0.818 41 L CB 1.112 42.791 42.059 -0.633 0.000 1.298 41 L HN 0.553 nan 8.230 nan 0.000 0.420 42 F N 1.696 121.575 119.950 -0.117 0.000 2.382 42 F HA 0.286 4.835 4.527 0.037 0.000 0.331 42 F C -1.258 174.463 175.800 -0.133 0.000 1.121 42 F CA -1.919 56.029 58.000 -0.087 0.000 1.183 42 F CB -0.086 38.871 39.000 -0.072 0.000 1.207 42 F HN 0.312 nan 8.300 nan 0.000 0.555 43 P HA -0.179 nan 4.420 nan 0.000 0.216 43 P C 1.496 178.776 177.300 -0.034 0.000 1.150 43 P CA 2.072 65.164 63.100 -0.014 0.000 0.843 43 P CB -0.030 31.666 31.700 -0.006 0.000 0.787 44 S N -0.843 114.861 115.700 0.006 0.000 2.447 44 S HA -0.021 4.472 4.470 0.038 0.000 0.233 44 S C 1.955 176.532 174.600 -0.038 0.000 1.006 44 S CA 0.926 59.117 58.200 -0.015 0.000 0.957 44 S CB -1.145 62.047 63.200 -0.013 0.000 0.773 44 S HN 0.116 nan 8.310 nan 0.000 0.507 45 A N 1.154 123.933 122.820 -0.068 0.000 2.169 45 A HA 0.366 4.708 4.320 0.038 0.000 0.212 45 A C 1.707 179.099 177.584 -0.320 0.000 1.153 45 A CA 0.766 52.711 52.037 -0.155 0.000 0.756 45 A CB -0.365 18.521 19.000 -0.190 0.000 0.813 45 A HN 1.141 nan 8.150 nan 0.000 0.471 46 V N -3.056 116.655 119.914 -0.338 0.000 2.988 46 V HA 0.144 4.286 4.120 0.038 0.000 0.356 46 V C 1.276 177.381 176.094 0.019 0.000 1.380 46 V CA 0.664 62.698 62.300 -0.443 0.000 1.184 46 V CB -1.105 30.314 31.823 -0.672 0.000 1.204 46 V HN 0.427 nan 8.190 nan 0.000 0.530 47 T N -2.507 112.065 114.554 0.031 0.000 2.904 47 T HA 0.045 4.418 4.350 0.038 0.000 0.267 47 T C 1.056 175.851 174.700 0.159 0.000 1.059 47 T CA 1.195 63.354 62.100 0.098 0.000 1.137 47 T CB -0.192 68.699 68.868 0.038 0.000 0.879 47 T HN 0.475 nan 8.240 nan 0.000 0.467 48 S N 1.410 117.173 115.700 0.104 0.000 2.632 48 S HA 0.450 4.943 4.470 0.038 0.000 0.271 48 S C 0.120 174.559 174.600 -0.268 0.000 1.260 48 S CA -0.707 57.485 58.200 -0.014 0.000 1.010 48 S CB 1.178 64.363 63.200 -0.025 0.000 0.965 48 S HN 0.441 nan 8.310 nan 0.000 0.534 49 T N 4.898 119.120 114.554 -0.555 0.000 2.870 49 T HA 0.278 4.650 4.350 0.038 0.000 0.300 49 T C -1.926 172.295 174.700 -0.799 0.000 0.989 49 T CA -0.670 60.756 62.100 -1.124 0.000 1.139 49 T CB 0.267 68.668 68.868 -0.778 0.000 0.920 49 T HN 0.426 nan 8.240 nan 0.000 0.537 53 V N 4.675 124.549 119.914 -0.067 0.000 2.311 53 V HA 0.315 4.457 4.120 0.038 0.000 0.275 53 V C -0.180 175.816 176.094 -0.162 0.000 1.022 53 V CA -0.715 61.499 62.300 -0.143 0.000 0.830 53 V CB 1.330 33.084 31.823 -0.115 0.000 1.012 53 V HN 0.620 nan 8.190 nan 0.000 0.452 54 E N 3.666 123.728 120.200 -0.230 0.000 2.290 54 E HA 0.220 4.593 4.350 0.038 0.000 0.277 54 E C -0.513 175.773 176.600 -0.523 0.000 1.035 54 E CA -0.198 56.001 56.400 -0.336 0.000 0.873 54 E CB 2.047 31.515 29.700 -0.387 0.000 1.029 54 E HN 0.369 nan 8.360 nan 0.000 0.419 55 V N 4.715 124.375 119.914 -0.423 0.000 2.259 55 V HA 0.073 4.216 4.120 0.038 0.000 0.267 55 V C 0.815 176.684 176.094 -0.375 0.000 1.051 55 V CA -0.375 61.676 62.300 -0.415 0.000 0.830 55 V CB -0.045 31.573 31.823 -0.341 0.000 1.080 55 V HN 0.692 nan 8.190 nan 0.000 0.467 56 H N 2.481 121.468 119.070 -0.139 0.000 2.457 56 H HA 0.111 4.690 4.556 0.038 0.000 0.294 56 H C 1.525 176.789 175.328 -0.107 0.000 1.064 56 H CA 0.987 56.974 56.048 -0.103 0.000 1.330 56 H CB 0.483 30.201 29.762 -0.074 0.000 1.395 56 H HN 0.693 nan 8.280 nan 0.000 0.541 57 G N -1.416 107.351 108.800 -0.056 0.000 3.075 57 G HA2 0.550 4.532 3.960 0.038 0.000 0.253 57 G HA3 0.550 4.532 3.960 0.038 0.000 0.253 57 G C -0.379 174.470 174.900 -0.085 0.000 1.353 57 G CA -0.368 44.701 45.100 -0.052 0.000 1.051 57 G HN 0.532 nan 8.290 nan 0.000 0.553 58 G N -0.823 107.997 108.800 0.034 0.000 2.784 58 G HA2 0.361 4.344 3.960 0.038 0.000 0.686 58 G HA3 0.361 4.344 3.960 0.038 0.000 0.686 58 G C -0.398 174.563 174.900 0.103 0.000 1.156 58 G CA 0.265 45.493 45.100 0.214 0.000 0.757 58 G HN 1.263 nan 8.290 nan 0.000 0.642 59 D N 1.135 121.582 120.400 0.079 0.000 2.393 59 D HA 0.470 5.133 4.640 0.038 0.000 0.246 59 D C 2.128 178.405 176.300 -0.038 0.000 1.275 59 D CA -0.026 53.981 54.000 0.012 0.000 0.979 59 D CB 0.412 41.213 40.800 0.002 0.000 1.101 59 D HN 0.478 nan 8.370 nan 0.000 0.505 60 M N -0.471 119.102 119.600 -0.044 0.000 2.255 60 M HA -0.209 4.294 4.480 0.038 0.000 0.260 60 M C 2.090 178.318 176.300 -0.120 0.000 1.069 60 M CA 2.706 57.967 55.300 -0.066 0.000 1.089 60 M CB -0.609 31.968 32.600 -0.038 0.000 1.269 60 M HN 0.618 nan 8.290 nan 0.000 0.434 61 R N 1.245 121.686 120.500 -0.098 0.000 3.782 61 R HA 0.312 4.674 4.340 0.038 0.000 0.291 61 R C 0.046 176.197 176.300 -0.247 0.000 1.539 61 R CA 0.194 56.219 56.100 -0.125 0.000 1.345 61 R CB -1.399 nan 30.300 nan 0.000 1.408 61 R HN 0.544 nan 8.270 nan 0.000 0.654 62 S N -0.479 114.981 115.700 -0.400 0.000 2.541 62 S HA 0.846 5.339 4.470 0.038 0.000 0.283 62 S C -0.598 173.534 174.600 -0.779 0.000 1.196 62 S CA -0.629 57.318 58.200 -0.423 0.000 1.062 62 S CB 0.877 63.947 63.200 -0.218 0.000 1.009 62 S HN 0.307 nan 8.310 nan 0.000 0.502 63 F N 0.900 120.603 119.950 -0.412 0.000 2.565 63 F HA 0.692 5.241 4.527 0.037 0.000 0.313 63 F C -0.762 174.711 175.800 -0.546 0.000 1.091 63 F CA -1.006 56.820 58.000 -0.290 0.000 0.915 63 F CB 1.637 40.566 39.000 -0.119 0.000 1.208 63 F HN 0.537 nan 8.300 nan 0.000 0.453 64 F N -0.062 119.996 119.950 0.179 0.000 2.577 64 F HA 0.660 5.209 4.527 0.036 0.000 0.318 64 F C -0.063 175.808 175.800 0.118 0.000 1.065 64 F CA -0.924 57.148 58.000 0.120 0.000 0.929 64 F CB 2.393 41.421 39.000 0.046 0.000 1.237 64 F HN 0.208 nan 8.300 nan 0.000 0.468 65 T N 3.170 117.919 114.554 0.325 0.000 2.823 65 T HA 0.572 4.944 4.350 0.038 0.000 0.279 65 T C -1.421 173.432 174.700 0.256 0.000 0.998 65 T CA -0.436 61.812 62.100 0.246 0.000 0.994 65 T CB 1.406 70.420 68.868 0.243 0.000 0.960 65 T HN 0.417 nan 8.240 nan 0.000 0.448 66 L N 4.932 126.210 121.223 0.091 0.000 2.313 66 L HA 0.694 5.057 4.340 0.038 0.000 0.283 66 L C -1.286 175.576 176.870 -0.013 0.000 1.013 66 L CA -0.432 54.418 54.840 0.017 0.000 0.816 66 L CB 0.612 42.553 42.059 -0.196 0.000 1.236 66 L HN 0.621 nan 8.230 nan 0.000 0.419 67 I N 5.632 126.271 120.570 0.115 0.000 2.474 67 I HA 0.454 4.647 4.170 0.038 0.000 0.294 67 I C -0.482 175.667 176.117 0.054 0.000 1.005 67 I CA -0.512 60.820 61.300 0.053 0.000 1.113 67 I CB 1.976 40.064 38.000 0.147 0.000 1.289 67 I HN 0.639 nan 8.210 nan 0.000 0.436 68 M N 6.213 125.821 119.600 0.012 0.000 2.125 68 M HA 0.453 4.956 4.480 0.038 0.000 0.321 68 M C -1.103 175.163 176.300 -0.056 0.000 0.983 68 M CA -0.001 55.250 55.300 -0.082 0.000 0.934 68 M CB 1.509 34.106 32.600 -0.005 0.000 1.542 68 M HN 0.664 nan 8.290 nan 0.000 0.424 69 T N 2.119 116.625 114.554 -0.081 0.000 2.903 69 T HA 0.402 4.775 4.350 0.038 0.000 0.299 69 T C -1.921 172.731 174.700 -0.080 0.000 1.093 69 T CA -0.510 61.578 62.100 -0.019 0.000 1.002 69 T CB 1.676 70.557 68.868 0.021 0.000 1.127 69 T HN 0.738 nan 8.240 nan 0.000 0.488 70 D N 3.271 123.653 120.400 -0.030 0.000 2.453 70 D HA 0.422 5.085 4.640 0.038 0.000 0.238 70 D C -1.707 174.502 176.300 -0.152 0.000 1.088 70 D CA -2.340 51.504 54.000 -0.260 0.000 0.854 70 D CB 2.081 42.675 40.800 -0.343 0.000 1.076 70 D HN 0.241 nan 8.370 nan 0.000 0.533 71 P HA 0.132 nan 4.420 nan 0.000 0.249 71 P C -0.311 176.868 177.300 -0.201 0.000 1.229 71 P CA 0.132 63.150 63.100 -0.136 0.000 0.788 71 P CB 0.570 32.200 31.700 -0.117 0.000 1.072 72 D N 0.885 121.086 120.400 -0.332 0.000 3.179 72 D HA 0.141 4.804 4.640 0.038 0.000 0.267 72 D C 0.158 176.081 176.300 -0.628 0.000 1.348 72 D CA -0.032 53.688 54.000 -0.466 0.000 0.897 72 D CB 0.671 41.136 40.800 -0.559 0.000 1.062 72 D HN 0.087 nan 8.370 nan 0.000 0.494 73 V N -1.308 118.393 119.914 -0.356 0.000 2.555 73 V HA 0.499 4.641 4.120 0.038 0.000 0.302 73 V C -2.002 173.889 176.094 -0.340 0.000 1.038 73 V CA -1.874 60.264 62.300 -0.270 0.000 0.887 73 V CB 2.398 34.149 31.823 -0.119 0.000 0.991 73 V HN -0.187 nan 8.190 nan 0.000 0.434 74 P HA 0.247 nan 4.420 nan 0.000 0.245 74 P C 0.590 177.874 177.300 -0.026 0.000 1.206 74 P CA 0.875 63.888 63.100 -0.145 0.000 0.781 74 P CB 0.625 32.241 31.700 -0.140 0.000 0.994 75 G N 0.434 109.152 108.800 -0.137 0.000 2.704 75 G HA2 0.415 4.398 3.960 0.038 0.000 0.293 75 G HA3 0.415 4.398 3.960 0.038 0.000 0.293 75 G C -2.612 172.177 174.900 -0.186 0.000 1.421 75 G CA -1.190 43.851 45.100 -0.097 0.000 0.870 75 G HN -0.353 nan 8.290 nan 0.000 0.492 76 P HA -0.019 nan 4.420 nan 0.000 0.226 76 P C 1.547 178.814 177.300 -0.055 0.000 1.153 76 P CA 0.872 63.894 63.100 -0.130 0.000 0.777 76 P CB 0.514 32.168 31.700 -0.077 0.000 0.794 77 S N -0.640 115.050 115.700 -0.017 0.000 2.395 77 S HA -0.056 4.437 4.470 0.038 0.000 0.225 77 S C 0.899 175.511 174.600 0.021 0.000 1.027 77 S CA 1.008 59.214 58.200 0.009 0.000 0.965 77 S CB -0.387 62.830 63.200 0.028 0.000 0.812 77 S HN 0.164 nan 8.310 nan 0.000 0.482 78 D N 0.792 121.212 120.400 0.034 0.000 2.517 78 D HA 0.227 4.890 4.640 0.038 0.000 0.263 78 D C -2.879 173.465 176.300 0.073 0.000 1.233 78 D CA -1.917 52.136 54.000 0.087 0.000 0.849 78 D CB 1.121 42.014 40.800 0.154 0.000 1.261 78 D HN 0.034 nan 8.370 nan 0.000 0.516 79 P HA 0.076 nan 4.420 nan 0.000 0.225 79 P C 0.263 177.523 177.300 -0.068 0.000 1.813 79 P CA -0.366 62.670 63.100 -0.106 0.000 1.013 79 P CB -0.919 30.719 31.700 -0.104 0.000 1.961 80 Y N -0.377 119.910 120.300 -0.021 0.000 2.546 80 Y HA 0.225 4.773 4.550 -0.003 0.000 0.287 80 Y C 1.096 176.996 175.900 -0.001 0.000 1.158 80 Y CA 0.118 58.212 58.100 -0.010 0.000 1.307 80 Y CB -0.670 37.787 38.460 -0.005 0.000 1.036 80 Y HN -0.046 nan 8.280 nan 0.000 0.532 81 L N 2.044 123.091 121.223 -0.294 0.000 2.700 81 L HA 0.264 4.626 4.340 0.038 0.000 0.234 81 L C 0.608 177.445 176.870 -0.055 0.000 1.156 81 L CA -0.510 54.254 54.840 -0.127 0.000 0.946 81 L CB -0.241 41.699 42.059 -0.198 0.000 1.216 81 L HN 0.131 nan 8.230 nan 0.000 0.493 82 R N 0.698 121.162 120.500 -0.059 0.000 2.638 82 R HA 0.099 4.461 4.340 0.038 0.000 0.268 82 R C -0.466 175.843 176.300 0.016 0.000 1.006 82 R CA 0.249 56.333 56.100 -0.027 0.000 1.088 82 R CB 0.372 30.647 30.300 -0.042 0.000 0.950 82 R HN 0.172 nan 8.270 nan 0.000 0.419 83 E N 0.560 120.794 120.200 0.056 0.000 2.243 83 E HA 0.179 4.551 4.350 0.038 0.000 0.260 83 E C -1.158 175.513 176.600 0.119 0.000 0.985 83 E CA -1.083 55.362 56.400 0.075 0.000 0.858 83 E CB 1.222 31.002 29.700 0.132 0.000 1.210 83 E HN 0.668 nan 8.360 nan 0.000 0.411 84 H N 0.709 119.791 119.070 0.020 0.000 2.551 84 H HA 0.311 4.883 4.556 0.026 0.000 0.321 84 H C -1.333 173.975 175.328 -0.035 0.000 1.028 84 H CA -0.875 55.169 56.048 -0.007 0.000 1.215 84 H CB 0.581 30.339 29.762 -0.006 0.000 1.414 84 H HN 0.216 nan 8.280 nan 0.000 0.480 85 L N 5.714 126.590 121.223 -0.578 0.000 2.367 85 L HA 0.138 4.500 4.340 0.038 0.000 0.275 85 L C 0.214 176.773 176.870 -0.518 0.000 1.129 85 L CA 0.518 55.012 54.840 -0.575 0.000 0.839 85 L CB 0.426 41.945 42.059 -0.901 0.000 1.133 85 L HN 0.846 nan 8.230 nan 0.000 0.453 86 H N 3.693 122.634 119.070 -0.216 0.000 2.681 86 H HA 0.101 4.678 4.556 0.034 0.000 0.268 86 H C -0.872 174.465 175.328 0.016 0.000 0.967 86 H CA 0.294 56.280 56.048 -0.103 0.000 1.233 86 H CB 0.826 30.555 29.762 -0.055 0.000 1.445 86 H HN 0.600 nan 8.280 nan 0.000 0.494 87 W N 0.799 122.041 121.300 -0.096 0.000 3.419 87 W HA 0.478 5.157 4.660 0.033 0.000 0.298 87 W C -2.237 174.241 176.519 -0.069 0.000 1.260 87 W CA -1.211 56.130 57.345 -0.007 0.000 1.199 87 W CB 0.601 30.174 29.460 0.189 0.000 1.349 87 W HN -0.209 nan 8.180 nan 0.000 0.557 88 I N 5.110 125.668 120.570 -0.020 0.000 2.571 88 I HA 0.438 4.630 4.170 0.038 0.000 0.289 88 I C -0.986 174.998 176.117 -0.222 0.000 1.115 88 I CA -1.119 60.069 61.300 -0.186 0.000 1.045 88 I CB 2.012 39.916 38.000 -0.160 0.000 1.238 88 I HN 0.022 nan 8.210 nan 0.000 0.424 89 V N 4.433 124.168 119.914 -0.298 0.000 2.531 89 V HA 0.510 4.653 4.120 0.038 0.000 0.301 89 V C -0.091 175.971 176.094 -0.054 0.000 1.034 89 V CA -0.404 61.769 62.300 -0.211 0.000 0.865 89 V CB 2.138 33.730 31.823 -0.385 0.000 0.995 89 V HN 0.785 nan 8.190 nan 0.000 0.424 90 T N 1.560 116.125 114.554 0.018 0.000 2.949 90 T HA 0.438 4.811 4.350 0.038 0.000 0.287 90 T C -0.325 174.430 174.700 0.092 0.000 1.034 90 T CA -0.160 61.980 62.100 0.066 0.000 1.018 90 T CB 0.874 69.779 68.868 0.062 0.000 1.135 90 T HN 0.868 nan 8.240 nan 0.000 0.532 91 D N 0.881 121.353 120.400 0.120 0.000 2.708 91 D HA -0.141 4.522 4.640 0.038 0.000 0.236 91 D C -0.293 176.194 176.300 0.312 0.000 1.146 91 D CA 0.663 54.768 54.000 0.175 0.000 0.662 91 D CB -1.424 39.394 40.800 0.031 0.000 1.059 91 D HN 0.513 nan 8.370 nan 0.000 0.428 92 I N 0.300 121.051 120.570 0.302 0.000 2.352 92 I HA 0.132 4.325 4.170 0.038 0.000 0.290 92 I C -1.258 175.046 176.117 0.311 0.000 1.036 92 I CA -1.796 59.674 61.300 0.282 0.000 1.336 92 I CB 0.899 39.018 38.000 0.198 0.000 1.407 92 I HN -0.180 nan 8.210 nan 0.000 0.497 93 P HA -0.086 nan 4.420 nan 0.000 0.262 93 P C 1.089 178.386 177.300 -0.004 0.000 1.339 93 P CA 0.885 63.930 63.100 -0.092 0.000 0.706 93 P CB -0.212 31.404 31.700 -0.138 0.000 1.424 94 T N -4.659 109.844 114.554 -0.085 0.000 7.178 94 T HA -0.273 4.100 4.350 0.038 0.000 0.357 94 T C 0.727 175.370 174.700 -0.095 0.000 1.049 94 T CA 1.952 64.004 62.100 -0.080 0.000 2.323 94 T CB -2.602 66.232 68.868 -0.055 0.000 2.774 94 T HN 0.673 nan 8.240 nan 0.000 1.213 95 T N -1.268 113.222 114.554 -0.107 0.000 2.909 95 T HA 0.608 4.981 4.350 0.038 0.000 0.251 95 T C -0.216 174.495 174.700 0.017 0.000 1.119 95 T CA 0.211 62.260 62.100 -0.085 0.000 1.009 95 T CB 1.304 70.032 68.868 -0.232 0.000 2.376 95 T HN 0.811 nan 8.240 nan 0.000 0.526 96 D N -1.848 118.669 120.400 0.195 0.000 2.639 96 D HA 0.371 5.033 4.640 0.038 0.000 0.271 96 D C 1.004 177.396 176.300 0.153 0.000 1.254 96 D CA -0.120 53.949 54.000 0.115 0.000 0.810 96 D CB 0.776 41.629 40.800 0.089 0.000 1.351 96 D HN 0.427 nan 8.370 nan 0.000 0.427 97 S N -0.078 115.649 115.700 0.046 0.000 2.402 97 S HA -0.276 4.217 4.470 0.038 0.000 0.233 97 S C 1.850 176.480 174.600 0.051 0.000 1.030 97 S CA 1.526 59.745 58.200 0.032 0.000 1.003 97 S CB -1.109 62.109 63.200 0.030 0.000 0.813 97 S HN 0.688 nan 8.310 nan 0.000 0.477 98 S N 1.195 116.881 115.700 -0.022 0.000 2.419 98 S HA 0.010 4.503 4.470 0.038 0.000 0.233 98 S C 1.328 175.799 174.600 -0.215 0.000 1.016 98 S CA 0.660 58.767 58.200 -0.156 0.000 0.974 98 S CB -0.941 62.067 63.200 -0.320 0.000 0.786 98 S HN 0.519 nan 8.310 nan 0.000 0.492 99 F N 2.528 122.502 119.950 0.041 0.000 2.780 99 F HA 0.381 4.930 4.527 0.037 0.000 0.299 99 F C 1.860 177.701 175.800 0.069 0.000 1.146 99 F CA -0.189 57.842 58.000 0.052 0.000 1.428 99 F CB -0.639 38.391 39.000 0.049 0.000 1.115 99 F HN 0.332 nan 8.300 nan 0.000 0.583 100 G N -0.020 108.897 108.800 0.194 0.000 2.525 100 G HA2 0.526 4.508 3.960 0.038 0.000 0.287 100 G HA3 0.526 4.508 3.960 0.038 0.000 0.287 100 G C -0.654 174.307 174.900 0.101 0.000 1.350 100 G CA -0.361 44.828 45.100 0.149 0.000 1.039 100 G HN 0.181 nan 8.290 nan 0.000 0.513 101 K N 0.148 120.595 120.400 0.079 0.000 2.265 101 K HA 0.532 4.874 4.320 0.038 0.000 0.267 101 K C 0.036 176.674 176.600 0.062 0.000 0.994 101 K CA -0.587 55.739 56.287 0.065 0.000 0.860 101 K CB 1.087 33.617 32.500 0.051 0.000 1.099 101 K HN 0.714 nan 8.250 nan 0.000 0.448 102 E N 2.731 122.983 120.200 0.086 0.000 2.238 102 E HA 0.106 4.479 4.350 0.038 0.000 0.264 102 E C 0.043 176.699 176.600 0.093 0.000 1.136 102 E CA -0.197 56.274 56.400 0.120 0.000 0.929 102 E CB 0.521 30.322 29.700 0.168 0.000 1.010 102 E HN 0.386 nan 8.360 nan 0.000 0.440 103 V N 4.578 124.536 119.914 0.074 0.000 2.575 103 V HA 0.002 4.144 4.120 0.038 0.000 0.242 103 V C 0.402 176.532 176.094 0.061 0.000 1.045 103 V CA 0.435 62.773 62.300 0.062 0.000 1.065 103 V CB 0.755 32.614 31.823 0.059 0.000 0.717 103 V HN 0.483 nan 8.190 nan 0.000 0.467 104 V N 1.348 121.308 119.914 0.076 0.000 2.482 104 V HA 0.398 4.541 4.120 0.038 0.000 0.295 104 V C 0.035 176.248 176.094 0.198 0.000 1.026 104 V CA -0.708 61.633 62.300 0.068 0.000 0.856 104 V CB 1.811 33.612 31.823 -0.037 0.000 1.001 104 V HN 0.463 nan 8.190 nan 0.000 0.424 105 S N 4.498 120.291 115.700 0.156 0.000 2.568 105 S HA 0.285 4.777 4.470 0.038 0.000 0.282 105 S C -0.357 174.348 174.600 0.176 0.000 1.338 105 S CA -0.195 58.120 58.200 0.191 0.000 1.045 105 S CB 0.262 63.523 63.200 0.101 0.000 0.873 105 S HN 0.688 nan 8.310 nan 0.000 0.516 106 Y N 1.536 121.780 120.300 -0.093 0.000 2.610 106 Y HA 0.183 4.759 4.550 0.042 0.000 0.332 106 Y C 0.510 176.343 175.900 -0.113 0.000 1.201 106 Y CA 0.393 58.298 58.100 -0.326 0.000 1.465 106 Y CB 0.408 38.403 38.460 -0.774 0.000 1.283 106 Y HN 0.880 nan 8.280 nan 0.000 0.563 107 E N 7.718 127.602 120.200 -0.527 0.000 2.199 107 E HA 0.298 4.671 4.350 0.038 0.000 0.265 107 E C -0.930 175.384 176.600 -0.476 0.000 0.882 107 E CA -1.103 55.092 56.400 -0.342 0.000 0.759 107 E CB 0.845 30.416 29.700 -0.216 0.000 1.148 107 E HN 0.789 nan 8.360 nan 0.000 0.412 108 M N 2.768 122.218 119.600 -0.249 0.000 2.245 108 M HA 0.407 4.910 4.480 0.038 0.000 0.344 108 M C -2.302 173.956 176.300 -0.070 0.000 1.170 108 M CA -1.467 53.741 55.300 -0.155 0.000 1.135 108 M CB 0.157 32.773 32.600 0.026 0.000 1.574 108 M HN 0.133 nan 8.290 nan 0.000 0.452 109 P HA 0.101 nan 4.420 nan 0.000 0.264 109 P C -0.905 176.312 177.300 -0.138 0.000 1.193 109 P CA 0.212 63.083 63.100 -0.381 0.000 0.763 109 P CB 0.391 31.516 31.700 -0.959 0.000 0.810 110 R N 3.465 123.966 120.500 0.002 0.000 2.734 110 R HA 0.269 4.632 4.340 0.038 0.000 0.242 110 R C -2.600 173.699 176.300 -0.002 0.000 1.617 110 R CA -1.742 54.353 56.100 -0.008 0.000 1.572 110 R CB -0.326 29.971 30.300 -0.004 0.000 1.477 110 R HN 0.291 nan 8.270 nan 0.000 0.707 111 P HA 0.115 nan 4.420 nan 0.000 0.268 111 P C -0.454 176.719 177.300 -0.210 0.000 1.204 111 P CA -0.183 62.744 63.100 -0.288 0.000 0.768 111 P CB 0.847 32.185 31.700 -0.602 0.000 0.842 116 G N 5.626 114.512 108.800 0.144 0.000 2.601 116 G HA2 -0.219 3.764 3.960 0.038 0.000 0.252 116 G HA3 -0.219 3.764 3.960 0.038 0.000 0.252 116 G C -0.642 174.389 174.900 0.218 0.000 1.294 116 G CA -0.350 44.845 45.100 0.158 0.000 0.912 116 G HN 0.660 nan 8.290 nan 0.000 0.574 117 I N 1.603 122.310 120.570 0.228 0.000 2.330 117 I HA 0.360 4.552 4.170 0.038 0.000 0.289 117 I C 0.389 176.690 176.117 0.307 0.000 1.001 117 I CA -0.471 60.972 61.300 0.239 0.000 1.193 117 I CB 1.094 39.196 38.000 0.170 0.000 1.345 117 I HN 0.430 nan 8.210 nan 0.000 0.461 118 H N 5.846 124.966 119.070 0.084 0.000 2.479 118 H HA 0.470 5.053 4.556 0.046 0.000 0.335 118 H C -0.404 174.880 175.328 -0.073 0.000 1.142 118 H CA -1.100 54.912 56.048 -0.060 0.000 1.234 118 H CB 1.649 31.291 29.762 -0.201 0.000 1.503 118 H HN 0.398 nan 8.280 nan 0.000 0.510 119 R N 2.181 122.640 120.500 -0.067 0.000 2.298 119 R HA 0.155 4.517 4.340 0.038 0.000 0.310 119 R C -1.023 175.049 176.300 -0.380 0.000 1.068 119 R CA -0.209 55.877 56.100 -0.024 0.000 0.957 119 R CB 0.471 30.714 30.300 -0.096 0.000 1.003 119 R HN 0.356 nan 8.270 nan 0.000 0.454 120 F N 2.699 122.496 119.950 -0.255 0.000 2.361 120 F HA 0.271 4.827 4.527 0.048 0.000 0.364 120 F C -0.038 175.560 175.800 -0.336 0.000 1.117 120 F CA -0.716 56.980 58.000 -0.507 0.000 1.071 120 F CB 1.382 39.752 39.000 -1.051 0.000 1.188 120 F HN 0.106 nan 8.300 nan 0.000 0.464 121 V N 4.580 124.396 119.914 -0.164 0.000 2.459 121 V HA 0.402 4.545 4.120 0.038 0.000 0.295 121 V C -0.567 175.469 176.094 -0.095 0.000 1.029 121 V CA -0.959 61.348 62.300 0.013 0.000 0.874 121 V CB 1.523 33.351 31.823 0.009 0.000 0.985 121 V HN 0.373 nan 8.190 nan 0.000 0.438 122 F N 5.040 125.099 119.950 0.180 0.000 2.426 122 F HA 0.727 5.281 4.527 0.045 0.000 0.348 122 F C -0.182 175.666 175.800 0.078 0.000 1.124 122 F CA -0.584 57.509 58.000 0.154 0.000 1.008 122 F CB 1.441 40.543 39.000 0.169 0.000 1.139 122 F HN 0.184 nan 8.300 nan 0.000 0.452 123 L N 4.573 125.901 121.223 0.174 0.000 2.385 123 L HA 0.601 4.964 4.340 0.038 0.000 0.273 123 L C -1.200 175.572 176.870 -0.164 0.000 0.990 123 L CA -0.810 54.010 54.840 -0.033 0.000 0.821 123 L CB 2.104 44.171 42.059 0.013 0.000 1.279 123 L HN 0.447 nan 8.230 nan 0.000 0.412 124 L N 2.829 123.812 121.223 -0.400 0.000 2.329 124 L HA 0.690 5.052 4.340 0.038 0.000 0.279 124 L C -1.338 175.199 176.870 -0.556 0.000 1.014 124 L CA 0.099 54.766 54.840 -0.289 0.000 0.814 124 L CB 1.341 43.284 42.059 -0.193 0.000 1.257 124 L HN 0.260 nan 8.230 nan 0.000 0.424 125 F N 3.026 123.058 119.950 0.136 0.000 2.551 125 F HA 0.492 5.041 4.527 0.036 0.000 0.316 125 F C -0.039 175.896 175.800 0.224 0.000 1.089 125 F CA -0.830 57.251 58.000 0.134 0.000 0.915 125 F CB 1.656 40.705 39.000 0.082 0.000 1.186 125 F HN 0.301 nan 8.300 nan 0.000 0.456 126 K N 2.697 123.268 120.400 0.285 0.000 2.297 126 K HA 0.278 4.621 4.320 0.038 0.000 0.286 126 K C -0.507 176.073 176.600 -0.034 0.000 1.053 126 K CA -0.348 55.923 56.287 -0.025 0.000 0.940 126 K CB 0.692 33.155 32.500 -0.062 0.000 1.019 126 K HN 0.715 nan 8.250 nan 0.000 0.475 127 Q N 1.431 121.157 119.800 -0.123 0.000 2.312 127 Q HA 0.047 4.410 4.340 0.038 0.000 0.236 127 Q C 0.526 176.493 176.000 -0.055 0.000 0.965 127 Q CA -0.319 55.456 55.803 -0.046 0.000 0.894 127 Q CB 1.334 30.061 28.738 -0.018 0.000 1.225 127 Q HN 0.343 nan 8.270 nan 0.000 0.478 128 K N 0.782 121.159 120.400 -0.038 0.000 2.487 128 K HA 0.001 4.343 4.320 0.038 0.000 0.192 128 K C -0.200 176.384 176.600 -0.027 0.000 1.027 128 K CA 0.220 56.487 56.287 -0.033 0.000 1.054 128 K CB -0.530 31.950 32.500 -0.034 0.000 0.824 128 K HN 0.484 nan 8.250 nan 0.000 0.510 129 R N -0.465 119.860 120.500 -0.292 0.000 2.531 129 R HA 0.584 4.946 4.340 0.038 0.000 0.273 129 R C 0.973 177.003 176.300 -0.450 0.000 1.070 129 R CA 0.271 55.876 56.100 -0.825 0.000 1.112 129 R CB -0.166 29.409 30.300 -1.209 0.000 1.049 129 R HN 0.100 nan 8.270 nan 0.000 0.508 144 V N 1.915 121.871 119.914 0.069 0.000 2.408 144 V HA 0.331 4.474 4.120 0.038 0.000 0.267 144 V C 0.032 176.149 176.094 0.038 0.000 1.047 144 V CA -0.365 61.989 62.300 0.089 0.000 0.937 144 V CB 0.475 32.340 31.823 0.070 0.000 0.999 144 V HN 0.736 nan 8.190 nan 0.000 0.472 145 C N 5.746 125.082 119.300 0.060 0.000 2.601 145 C HA 0.276 4.759 4.460 0.038 0.000 0.409 145 C C 1.971 176.955 174.990 -0.010 0.000 1.293 145 C CA -0.525 58.507 59.018 0.023 0.000 2.101 145 C CB 0.102 27.865 27.740 0.038 0.000 2.639 145 C HN 0.909 nan 8.230 nan 0.000 0.592 146 R N 0.363 120.794 120.500 -0.115 0.000 2.161 146 R HA 0.002 4.364 4.340 0.038 0.000 0.213 146 R C -0.223 175.934 176.300 -0.238 0.000 1.055 146 R CA 0.560 56.474 56.100 -0.310 0.000 0.996 146 R CB 0.009 30.009 30.300 -0.500 0.000 0.901 146 R HN 0.710 nan 8.270 nan 0.000 0.456 147 D N 0.170 120.541 120.400 -0.048 0.000 2.308 147 D HA 0.167 4.830 4.640 0.038 0.000 0.251 147 D C 0.820 177.162 176.300 0.070 0.000 1.127 147 D CA 0.597 54.634 54.000 0.062 0.000 0.876 147 D CB 1.361 42.218 40.800 0.095 0.000 1.176 147 D HN 0.348 nan 8.370 nan 0.000 0.446 148 G N 2.484 111.333 108.800 0.081 0.000 2.176 148 G HA2 -0.300 3.682 3.960 0.038 0.000 0.252 148 G HA3 -0.300 3.682 3.960 0.038 0.000 0.252 148 G C 0.271 175.214 174.900 0.073 0.000 1.024 148 G CA -0.165 44.973 45.100 0.063 0.000 0.755 148 G HN 0.475 nan 8.290 nan 0.000 0.507 149 F N 1.036 120.949 119.950 -0.061 0.000 2.553 149 F HA 0.506 5.051 4.527 0.031 0.000 0.356 149 F C 0.446 176.218 175.800 -0.047 0.000 1.142 149 F CA -0.210 57.745 58.000 -0.075 0.000 1.322 149 F CB 0.745 39.661 39.000 -0.140 0.000 1.126 149 F HN 0.118 nan 8.300 nan 0.000 0.599 150 N N 3.716 121.952 118.700 -0.774 0.000 2.531 150 N HA 0.143 4.906 4.740 0.038 0.000 0.268 150 N C 0.238 175.360 175.510 -0.646 0.000 1.023 150 N CA -0.180 52.580 53.050 -0.484 0.000 0.896 150 N CB 1.542 39.861 38.487 -0.280 0.000 1.233 150 N HN 0.757 nan 8.380 nan 0.000 0.512 151 T N 2.832 117.207 114.554 -0.298 0.000 2.720 151 T HA -0.100 4.273 4.350 0.038 0.000 0.268 151 T C 1.779 176.436 174.700 -0.073 0.000 1.037 151 T CA 1.258 63.312 62.100 -0.078 0.000 1.144 151 T CB 0.142 69.106 68.868 0.161 0.000 0.864 151 T HN 0.494 nan 8.240 nan 0.000 0.444 152 R N 1.016 121.479 120.500 -0.062 0.000 2.083 152 R HA -0.073 4.290 4.340 0.038 0.000 0.237 152 R C 2.590 178.839 176.300 -0.085 0.000 1.137 152 R CA 1.418 57.489 56.100 -0.048 0.000 0.951 152 R CB -0.201 30.079 30.300 -0.033 0.000 0.851 152 R HN 0.408 nan 8.270 nan 0.000 0.434 153 K N -0.273 120.054 120.400 -0.121 0.000 2.097 153 K HA -0.141 4.202 4.320 0.038 0.000 0.205 153 K C 1.941 178.470 176.600 -0.118 0.000 1.050 153 K CA 1.233 57.448 56.287 -0.121 0.000 0.938 153 K CB -0.245 32.178 32.500 -0.129 0.000 0.718 153 K HN 0.090 nan 8.250 nan 0.000 0.442 154 F N 2.388 122.151 119.950 -0.311 0.000 2.134 154 F HA -0.239 4.309 4.527 0.035 0.000 0.299 154 F C 2.467 178.143 175.800 -0.208 0.000 1.097 154 F CA 1.980 59.833 58.000 -0.245 0.000 1.264 154 F CB -0.442 38.406 39.000 -0.253 0.000 1.001 154 F HN 0.055 nan 8.300 nan 0.000 0.479 155 T N -1.942 112.537 114.554 -0.126 0.000 2.904 155 T HA -0.214 4.158 4.350 0.038 0.000 0.267 155 T C 1.943 176.503 174.700 -0.233 0.000 1.059 155 T CA 1.311 63.239 62.100 -0.288 0.000 1.137 155 T CB -0.676 67.957 68.868 -0.390 0.000 0.879 155 T HN 0.535 nan 8.240 nan 0.000 0.467 156 Q N 1.176 120.876 119.800 -0.166 0.000 2.050 156 Q HA -0.164 4.198 4.340 0.038 0.000 0.202 156 Q C 2.272 178.175 176.000 -0.161 0.000 0.980 156 Q CA 1.612 57.337 55.803 -0.130 0.000 0.840 156 Q CB -0.159 28.523 28.738 -0.093 0.000 0.898 156 Q HN 0.697 nan 8.270 nan 0.000 0.424 157 E N -0.029 120.048 120.200 -0.205 0.000 2.204 157 E HA -0.109 4.263 4.350 0.038 0.000 0.195 157 E C 0.991 177.431 176.600 -0.267 0.000 0.990 157 E CA 0.665 56.935 56.400 -0.217 0.000 0.821 157 E CB 0.078 29.643 29.700 -0.226 0.000 0.750 157 E HN 0.405 nan 8.360 nan 0.000 0.477 158 N N 0.905 119.383 118.700 -0.370 0.000 2.251 158 N HA 0.012 4.774 4.740 0.038 0.000 0.217 158 N C -0.842 174.532 175.510 -0.228 0.000 1.124 158 N CA 0.147 52.987 53.050 -0.349 0.000 0.843 158 N CB 0.699 38.852 38.487 -0.558 0.000 1.024 158 N HN 0.125 nan 8.380 nan 0.000 0.501 159 E N 0.555 120.648 120.200 -0.178 0.000 2.228 159 E HA -0.200 4.173 4.350 0.038 0.000 0.213 159 E C 0.295 176.839 176.600 -0.093 0.000 1.282 159 E CA 0.089 56.421 56.400 -0.114 0.000 0.707 159 E CB -1.488 28.161 29.700 -0.085 0.000 1.150 159 E HN 0.433 nan 8.360 nan 0.000 0.362 160 L N -0.582 120.570 121.223 -0.119 0.000 2.607 160 L HA 0.182 4.545 4.340 0.038 0.000 0.228 160 L C 1.489 178.401 176.870 0.070 0.000 1.123 160 L CA 0.392 55.195 54.840 -0.061 0.000 0.890 160 L CB 0.004 41.927 42.059 -0.226 0.000 1.103 160 L HN 0.574 nan 8.230 nan 0.000 0.468 161 G N 0.793 109.619 108.800 0.043 0.000 2.569 161 G HA2 -0.288 3.694 3.960 0.038 0.000 0.259 161 G HA3 -0.288 3.694 3.960 0.038 0.000 0.259 161 G C -0.337 174.685 174.900 0.203 0.000 1.263 161 G CA -0.366 44.796 45.100 0.104 0.000 0.928 161 G HN 0.059 nan 8.290 nan 0.000 0.572 162 L N 1.710 123.048 121.223 0.192 0.000 2.375 162 L HA 0.483 4.846 4.340 0.038 0.000 0.268 162 L C -1.734 175.158 176.870 0.037 0.000 1.058 162 L CA -1.937 53.008 54.840 0.176 0.000 0.803 162 L CB 1.449 43.592 42.059 0.141 0.000 1.212 162 L HN 0.369 nan 8.230 nan 0.000 0.451 163 P HA -0.051 nan 4.420 nan 0.000 0.268 163 P C 0.360 177.285 177.300 -0.626 0.000 1.208 163 P CA -0.125 62.411 63.100 -0.941 0.000 0.777 163 P CB 0.586 31.400 31.700 -1.477 0.000 0.875 164 V N -1.099 118.561 119.914 -0.423 0.000 3.661 164 V HA 0.678 4.820 4.120 0.038 0.000 0.271 164 V C 0.384 176.419 176.094 -0.098 0.000 1.315 164 V CA 0.634 62.853 62.300 -0.134 0.000 1.072 164 V CB -0.568 31.264 31.823 0.016 0.000 0.830 164 V HN 0.608 nan 8.190 nan 0.000 0.443 165 A N -0.520 122.163 122.820 -0.228 0.000 2.608 165 A HA 0.974 5.316 4.320 0.038 0.000 0.292 165 A C -0.813 176.727 177.584 -0.073 0.000 1.066 165 A CA -0.043 51.961 52.037 -0.054 0.000 0.676 165 A CB 1.237 20.195 19.000 -0.069 0.000 1.277 165 A HN 1.819 nan 8.150 nan 0.000 0.413 166 A N -0.402 122.491 122.820 0.122 0.000 2.605 166 A HA 0.864 5.207 4.320 0.038 0.000 0.294 166 A C -1.543 176.184 177.584 0.238 0.000 1.062 166 A CA 0.009 52.147 52.037 0.168 0.000 0.682 166 A CB 1.052 20.184 19.000 0.221 0.000 1.278 166 A HN 2.354 nan 8.150 nan 0.000 0.410 167 V N 1.536 121.628 119.914 0.296 0.000 3.120 167 V HA 0.898 5.040 4.120 0.038 0.000 0.303 167 V C -1.939 174.462 176.094 0.513 0.000 1.238 167 V CA -0.554 61.941 62.300 0.325 0.000 1.008 167 V CB 2.196 34.108 31.823 0.149 0.000 1.064 167 V HN 1.860 nan 8.190 nan 0.000 0.434 168 F N 4.247 124.353 119.950 0.260 0.000 2.626 168 F HA 0.940 5.493 4.527 0.043 0.000 0.311 168 F C -1.481 174.516 175.800 0.329 0.000 1.088 168 F CA -1.555 56.608 58.000 0.271 0.000 0.949 168 F CB 1.576 40.659 39.000 0.138 0.000 1.322 168 F HN 0.559 nan 8.300 nan 0.000 0.461 169 F N 0.189 120.253 119.950 0.191 0.000 2.593 169 F HA 0.677 5.231 4.527 0.044 0.000 0.320 169 F C -1.050 174.903 175.800 0.256 0.000 1.060 169 F CA -1.210 56.813 58.000 0.038 0.000 0.940 169 F CB 1.172 40.236 39.000 0.106 0.000 1.268 169 F HN 0.450 nan 8.300 nan 0.000 0.475 170 N N 0.746 119.690 118.700 0.407 0.000 2.473 170 N HA 0.498 5.260 4.740 0.038 0.000 0.291 170 N C -1.513 174.270 175.510 0.455 0.000 1.083 170 N CA -0.161 53.120 53.050 0.385 0.000 0.951 170 N CB 1.773 40.425 38.487 0.275 0.000 1.164 170 N HN 0.904 nan 8.380 nan 0.000 0.480 171 C N 1.800 121.360 119.300 0.434 0.000 2.891 171 C HA 0.482 4.965 4.460 0.038 0.000 0.342 171 C C -1.095 174.046 174.990 0.251 0.000 1.126 171 C CA -0.457 58.772 59.018 0.352 0.000 1.322 171 C CB 0.859 28.828 27.740 0.382 0.000 1.763 171 C HN 0.879 nan 8.230 nan 0.000 0.491 172 Q N 4.616 124.516 119.800 0.168 0.000 2.552 172 Q HA 0.648 5.010 4.340 0.038 0.000 0.289 172 Q C -0.609 175.431 176.000 0.066 0.000 1.097 172 Q CA -0.906 54.957 55.803 0.100 0.000 0.812 172 Q CB 1.252 30.058 28.738 0.114 0.000 1.460 172 Q HN 0.885 nan 8.270 nan 0.000 0.452 173 R N -0.796 119.719 120.500 0.025 0.000 2.738 173 R HA 0.388 4.751 4.340 0.038 0.000 0.268 173 R C -0.188 176.128 176.300 0.026 0.000 1.062 173 R CA 0.208 56.316 56.100 0.012 0.000 1.158 173 R CB -0.123 30.175 30.300 -0.002 0.000 1.046 173 R HN 0.728 nan 8.270 nan 0.000 0.493 174 E N 1.619 121.821 120.200 0.002 0.000 2.283 174 E HA 0.230 4.602 4.350 0.038 0.000 0.278 174 E C -0.446 176.140 176.600 -0.024 0.000 1.027 174 E CA -0.557 55.829 56.400 -0.023 0.000 0.843 174 E CB 1.079 30.753 29.700 -0.044 0.000 1.062 174 E HN 0.679 nan 8.360 nan 0.000 0.401 175 T N 0.000 114.533 114.554 -0.034 0.000 3.816 175 T HA 0.000 4.373 4.350 0.038 0.000 0.228 175 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 175 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658