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 3i1j_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXFDYSAHPE LLKGRVILVT GAARGIGAAA ARAYAAHGAS VVLLGRTEAS DATA SEQUENCE LAEVSDQIKS AGQPQPLIIA LNLENATAQQ YRELAARVEH EFGRLDGLLH DATA SEQUENCE NASIIGPRTP LEQLPDEDFX QVXHVNVNAT FXLTRALLPL LKRSEDASIA DATA SEQUENCE FTSSSVGRKG RANWGAYGVS KFATEGLXQT LADELEGVTA VRANSINPGA DATA SEQUENCE TRTGXRAQAY PDENPLNNPA PEDIXPVYLY LXGPDSTGIN GQALNAQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.120 3.960 0.266 0.000 0.244 0 G C 0.000 174.922 174.900 0.037 0.000 0.946 0 G CA 0.000 45.108 45.100 0.014 0.000 0.502 3 D N 4.579 124.655 120.400 -0.539 0.000 2.468 3 D HA 0.266 5.066 4.640 0.266 0.000 0.218 3 D C -1.786 174.444 176.300 -0.116 0.000 1.155 3 D CA 0.605 54.439 54.000 -0.276 0.000 0.924 3 D CB -0.012 40.602 40.800 -0.310 0.000 1.029 3 D HN 0.437 nan 8.370 nan 0.000 0.515 4 Y N 1.400 121.681 120.300 -0.032 0.000 2.376 4 Y HA 0.305 5.014 4.550 0.265 0.000 0.321 4 Y C -1.394 174.570 175.900 0.107 0.000 1.189 4 Y CA -1.074 57.068 58.100 0.071 0.000 1.069 4 Y CB 1.163 39.766 38.460 0.239 0.000 1.292 4 Y HN 0.160 nan 8.280 nan 0.000 0.430 5 S N 4.093 119.513 115.700 -0.467 0.000 2.478 5 S HA 0.935 5.565 4.470 0.266 0.000 0.312 5 S C -0.677 173.556 174.600 -0.611 0.000 1.094 5 S CA -0.487 57.502 58.200 -0.351 0.000 1.081 5 S CB 1.686 64.795 63.200 -0.152 0.000 1.007 5 S HN 1.086 nan 8.310 nan 0.000 0.475 6 A N 2.521 125.157 122.820 -0.306 0.000 2.260 6 A HA 0.535 5.014 4.320 0.266 0.000 0.314 6 A C -0.077 177.615 177.584 0.181 0.000 1.257 6 A CA -0.699 51.270 52.037 -0.113 0.000 0.871 6 A CB -0.186 18.771 19.000 -0.071 0.000 1.166 6 A HN 1.067 nan 8.150 nan 0.000 0.522 7 H N 3.357 122.473 119.070 0.077 0.000 2.790 7 H HA 0.226 4.941 4.556 0.266 0.000 0.358 7 H C -1.830 173.600 175.328 0.171 0.000 1.103 7 H CA -0.847 55.256 56.048 0.092 0.000 1.426 7 H CB 0.949 30.741 29.762 0.051 0.000 1.424 7 H HN 0.368 nan 8.280 nan 0.000 0.599 8 P HA -0.127 nan 4.420 nan 0.000 0.223 8 P C -0.138 177.189 177.300 0.045 0.000 1.144 8 P CA 1.460 64.454 63.100 -0.177 0.000 0.783 8 P CB 0.269 31.796 31.700 -0.288 0.000 0.771 9 E N -1.630 118.786 120.200 0.359 0.000 2.558 9 E HA 0.091 4.600 4.350 0.266 0.000 0.205 9 E C 1.277 178.034 176.600 0.262 0.000 1.006 9 E CA -0.335 56.238 56.400 0.290 0.000 0.961 9 E CB -0.289 29.572 29.700 0.268 0.000 1.044 9 E HN 0.061 nan 8.360 nan 0.000 0.465 10 L N 0.696 122.121 121.223 0.337 0.000 2.034 10 L HA -0.226 4.274 4.340 0.266 0.000 0.217 10 L C 1.528 178.472 176.870 0.123 0.000 1.077 10 L CA 1.978 56.946 54.840 0.212 0.000 0.769 10 L CB -0.097 42.127 42.059 0.275 0.000 0.890 10 L HN 0.220 nan 8.230 nan 0.000 0.435 11 L N -0.764 120.542 121.223 0.139 0.000 2.700 11 L HA 0.122 4.622 4.340 0.266 0.000 0.234 11 L C 0.851 177.742 176.870 0.035 0.000 1.156 11 L CA -0.317 54.557 54.840 0.056 0.000 0.946 11 L CB -0.516 41.570 42.059 0.044 0.000 1.216 11 L HN 0.145 nan 8.230 nan 0.000 0.493 12 K N 1.266 121.700 120.400 0.056 0.000 2.524 12 K HA 0.125 4.604 4.320 0.266 0.000 0.279 12 K C 1.201 177.808 176.600 0.012 0.000 0.993 12 K CA 1.116 57.427 56.287 0.040 0.000 1.030 12 K CB 0.327 32.857 32.500 0.049 0.000 0.891 12 K HN 0.242 nan 8.250 nan 0.000 0.488 13 G N 3.235 112.041 108.800 0.010 0.000 2.176 13 G HA2 -0.269 3.851 3.960 0.266 0.000 0.253 13 G HA3 -0.269 3.851 3.960 0.266 0.000 0.253 13 G C -0.189 174.693 174.900 -0.029 0.000 0.979 13 G CA 0.159 45.259 45.100 -0.001 0.000 0.641 13 G HN 0.636 nan 8.290 nan 0.000 0.530 14 R N -0.457 120.011 120.500 -0.053 0.000 2.589 14 R HA 0.619 5.119 4.340 0.266 0.000 0.293 14 R C -0.524 175.676 176.300 -0.166 0.000 0.963 14 R CA -0.733 55.301 56.100 -0.110 0.000 0.905 14 R CB 2.458 32.681 30.300 -0.129 0.000 1.144 14 R HN 0.072 nan 8.270 nan 0.000 0.459 15 V N 5.136 124.898 119.914 -0.253 0.000 2.347 15 V HA 0.434 4.714 4.120 0.266 0.000 0.280 15 V C -0.103 175.780 176.094 -0.351 0.000 1.021 15 V CA -0.496 61.540 62.300 -0.440 0.000 0.847 15 V CB 1.209 32.586 31.823 -0.743 0.000 0.990 15 V HN 0.606 nan 8.190 nan 0.000 0.444 16 I N 5.695 126.087 120.570 -0.297 0.000 2.466 16 I HA 0.466 4.796 4.170 0.266 0.000 0.289 16 I C -0.596 175.430 176.117 -0.151 0.000 1.026 16 I CA -0.546 60.614 61.300 -0.234 0.000 1.078 16 I CB 2.140 39.973 38.000 -0.279 0.000 1.249 16 I HN 0.458 nan 8.210 nan 0.000 0.429 17 L N 7.572 128.708 121.223 -0.145 0.000 2.275 17 L HA 0.614 5.113 4.340 0.266 0.000 0.288 17 L C -1.000 175.837 176.870 -0.054 0.000 1.046 17 L CA -0.483 54.303 54.840 -0.090 0.000 0.805 17 L CB 1.335 43.331 42.059 -0.106 0.000 1.193 17 L HN 0.338 nan 8.230 nan 0.000 0.426 18 V N 3.576 123.493 119.914 0.004 0.000 2.409 18 V HA 0.420 4.699 4.120 0.266 0.000 0.291 18 V C 0.301 176.407 176.094 0.020 0.000 1.020 18 V CA -0.483 61.836 62.300 0.031 0.000 0.848 18 V CB 1.823 33.687 31.823 0.068 0.000 0.990 18 V HN 0.874 nan 8.190 nan 0.000 0.430 19 T N 0.854 115.422 114.554 0.024 0.000 2.918 19 T HA 0.590 5.100 4.350 0.266 0.000 0.283 19 T C 0.953 175.689 174.700 0.061 0.000 1.001 19 T CA 0.262 62.395 62.100 0.055 0.000 1.041 19 T CB 1.472 70.398 68.868 0.097 0.000 1.028 19 T HN 1.924 nan 8.240 nan 0.000 0.511 20 G N 0.627 109.464 108.800 0.063 0.000 2.323 20 G HA2 -0.072 4.048 3.960 0.266 0.000 0.292 20 G HA3 -0.072 4.048 3.960 0.266 0.000 0.292 20 G C 0.834 175.752 174.900 0.028 0.000 1.040 20 G CA 0.108 45.240 45.100 0.053 0.000 0.942 20 G HN 1.527 nan 8.290 nan 0.000 0.506 21 A N -0.898 121.935 122.820 0.022 0.000 2.206 21 A HA 0.555 5.034 4.320 0.266 0.000 0.211 21 A C 2.550 180.133 177.584 -0.002 0.000 1.158 21 A CA 1.622 53.661 52.037 0.004 0.000 0.761 21 A CB -0.243 18.763 19.000 0.011 0.000 0.801 21 A HN 1.764 nan 8.150 nan 0.000 0.473 22 A N 0.191 123.015 122.820 0.007 0.000 1.968 22 A HA 0.181 4.661 4.320 0.266 0.000 0.217 22 A C 1.335 178.917 177.584 -0.003 0.000 1.169 22 A CA 1.138 53.178 52.037 0.005 0.000 0.638 22 A CB -0.076 18.932 19.000 0.013 0.000 0.812 22 A HN 0.732 nan 8.150 nan 0.000 0.446 23 R N -4.564 115.932 120.500 -0.006 0.000 2.781 23 R HA 0.550 5.049 4.340 0.266 0.000 0.268 23 R C 0.661 176.947 176.300 -0.022 0.000 1.047 23 R CA -0.382 55.711 56.100 -0.012 0.000 0.925 23 R CB -0.193 30.106 30.300 -0.002 0.000 1.246 23 R HN 1.072 nan 8.270 nan 0.000 0.456 24 G N 0.900 109.684 108.800 -0.026 0.000 2.582 24 G HA2 -0.354 3.766 3.960 0.266 0.000 0.288 24 G HA3 -0.354 3.766 3.960 0.266 0.000 0.288 24 G C 0.792 175.649 174.900 -0.072 0.000 1.247 24 G CA 0.488 45.568 45.100 -0.033 0.000 0.972 24 G HN 0.636 nan 8.290 nan 0.000 0.557 25 I N 1.734 122.257 120.570 -0.079 0.000 2.226 25 I HA -0.084 4.246 4.170 0.266 0.000 0.245 25 I C 3.116 179.112 176.117 -0.202 0.000 1.100 25 I CA 1.905 63.104 61.300 -0.168 0.000 1.374 25 I CB -0.819 37.102 38.000 -0.131 0.000 1.057 25 I HN 0.660 nan 8.210 nan 0.000 0.413 26 G N 0.644 109.383 108.800 -0.102 0.000 2.446 26 G HA2 -0.281 3.839 3.960 0.266 0.000 0.217 26 G HA3 -0.281 3.839 3.960 0.266 0.000 0.217 26 G C 1.870 176.705 174.900 -0.109 0.000 1.168 26 G CA 0.934 45.984 45.100 -0.082 0.000 0.771 26 G HN 0.500 nan 8.290 nan 0.000 0.551 27 A N 1.130 123.898 122.820 -0.087 0.000 1.902 27 A HA 0.255 4.735 4.320 0.266 0.000 0.217 27 A C 2.840 180.350 177.584 -0.123 0.000 1.181 27 A CA 2.355 54.343 52.037 -0.081 0.000 0.623 27 A CB -0.845 18.124 19.000 -0.052 0.000 0.818 27 A HN 0.851 nan 8.150 nan 0.000 0.443 28 A N -0.147 122.577 122.820 -0.160 0.000 1.902 28 A HA 0.132 4.612 4.320 0.266 0.000 0.217 28 A C 2.512 179.916 177.584 -0.301 0.000 1.181 28 A CA 2.233 54.153 52.037 -0.196 0.000 0.623 28 A CB -1.019 17.855 19.000 -0.211 0.000 0.818 28 A HN 1.052 nan 8.150 nan 0.000 0.443 29 A N -0.213 122.350 122.820 -0.429 0.000 1.873 29 A HA 0.201 4.680 4.320 0.266 0.000 0.215 29 A C 2.534 179.695 177.584 -0.704 0.000 1.186 29 A CA 2.049 53.650 52.037 -0.726 0.000 0.616 29 A CB -1.104 17.489 19.000 -0.678 0.000 0.823 29 A HN 1.072 nan 8.150 nan 0.000 0.442 30 A N -0.051 122.580 122.820 -0.315 0.000 1.883 30 A HA -0.221 4.258 4.320 0.266 0.000 0.217 30 A C 2.268 179.811 177.584 -0.068 0.000 1.186 30 A CA 1.760 53.731 52.037 -0.111 0.000 0.624 30 A CB -0.536 18.439 19.000 -0.042 0.000 0.822 30 A HN 0.551 nan 8.150 nan 0.000 0.444 31 R N -0.781 119.666 120.500 -0.090 0.000 2.081 31 R HA -0.078 4.421 4.340 0.266 0.000 0.235 31 R C 2.504 178.804 176.300 -0.001 0.000 1.131 31 R CA 1.222 57.300 56.100 -0.036 0.000 0.960 31 R CB -0.462 29.814 30.300 -0.042 0.000 0.856 31 R HN 0.533 nan 8.270 nan 0.000 0.436 32 A N 0.448 123.230 122.820 -0.063 0.000 1.898 32 A HA -0.163 4.316 4.320 0.266 0.000 0.216 32 A C 1.742 179.487 177.584 0.268 0.000 1.181 32 A CA 1.129 53.208 52.037 0.069 0.000 0.620 32 A CB -0.567 18.389 19.000 -0.073 0.000 0.819 32 A HN 0.250 nan 8.150 nan 0.000 0.442 33 Y N -0.098 120.260 120.300 0.097 0.000 2.145 33 Y HA -0.062 4.649 4.550 0.267 0.000 0.286 33 Y C 2.979 178.938 175.900 0.098 0.000 1.145 33 Y CA 0.249 58.402 58.100 0.088 0.000 1.148 33 Y CB -1.311 37.165 38.460 0.026 0.000 0.981 33 Y HN 0.323 nan 8.280 nan 0.000 0.507 34 A N 0.157 123.108 122.820 0.219 0.000 1.902 34 A HA -0.104 4.376 4.320 0.266 0.000 0.217 34 A C 2.474 180.121 177.584 0.106 0.000 1.181 34 A CA 1.936 54.051 52.037 0.130 0.000 0.623 34 A CB -1.156 17.893 19.000 0.082 0.000 0.818 34 A HN 0.372 nan 8.150 nan 0.000 0.443 35 A N -1.423 121.461 122.820 0.107 0.000 2.067 35 A HA -0.069 4.411 4.320 0.266 0.000 0.219 35 A C 1.569 179.081 177.584 -0.121 0.000 1.158 35 A CA 1.551 53.588 52.037 -0.000 0.000 0.661 35 A CB -0.641 18.351 19.000 -0.013 0.000 0.801 35 A HN 0.662 nan 8.150 nan 0.000 0.452 36 H N -1.906 117.221 119.070 0.095 0.000 2.520 36 H HA 0.394 5.110 4.556 0.267 0.000 0.284 36 H C 1.358 176.742 175.328 0.094 0.000 1.037 36 H CA 0.487 56.599 56.048 0.107 0.000 1.168 36 H CB 0.446 30.298 29.762 0.151 0.000 1.497 36 H HN 0.525 nan 8.280 nan 0.000 0.547 37 G N -0.383 108.494 108.800 0.129 0.000 2.179 37 G HA2 -0.195 3.925 3.960 0.266 0.000 0.220 37 G HA3 -0.195 3.925 3.960 0.266 0.000 0.220 37 G C 0.509 175.452 174.900 0.071 0.000 0.990 37 G CA -0.115 45.037 45.100 0.086 0.000 0.646 37 G HN 0.633 nan 8.290 nan 0.000 0.517 38 A N 0.286 123.155 122.820 0.081 0.000 2.351 38 A HA 0.736 5.215 4.320 0.266 0.000 0.257 38 A C 0.756 178.356 177.584 0.027 0.000 1.087 38 A CA 0.720 52.773 52.037 0.027 0.000 0.798 38 A CB 0.593 19.595 19.000 0.004 0.000 1.033 38 A HN 0.996 nan 8.150 nan 0.000 0.488 39 S N 0.422 116.109 115.700 -0.021 0.000 2.465 39 S HA 0.422 5.051 4.470 0.266 0.000 0.279 39 S C 0.143 174.693 174.600 -0.083 0.000 1.201 39 S CA -0.394 57.799 58.200 -0.011 0.000 1.053 39 S CB 0.432 63.633 63.200 0.002 0.000 0.953 39 S HN 1.132 nan 8.310 nan 0.000 0.488 40 V N 2.154 122.070 119.914 0.002 0.000 2.612 40 V HA 0.769 5.048 4.120 0.266 0.000 0.301 40 V C -0.337 175.764 176.094 0.012 0.000 1.046 40 V CA -0.731 61.570 62.300 0.002 0.000 0.946 40 V CB 1.496 33.361 31.823 0.070 0.000 1.003 40 V HN 0.456 nan 8.190 nan 0.000 0.459 41 V N 5.680 125.585 119.914 -0.014 0.000 2.384 41 V HA 0.456 4.736 4.120 0.266 0.000 0.287 41 V C -0.067 176.045 176.094 0.030 0.000 1.020 41 V CA -0.420 61.898 62.300 0.029 0.000 0.850 41 V CB 1.247 33.077 31.823 0.012 0.000 0.987 41 V HN 0.813 nan 8.190 nan 0.000 0.436 42 L N 6.053 127.303 121.223 0.044 0.000 2.264 42 L HA 0.598 5.098 4.340 0.266 0.000 0.289 42 L C -0.461 176.431 176.870 0.036 0.000 1.044 42 L CA -0.259 54.602 54.840 0.036 0.000 0.807 42 L CB 1.422 43.501 42.059 0.034 0.000 1.192 42 L HN 0.491 nan 8.230 nan 0.000 0.425 43 L N 3.063 124.307 121.223 0.034 0.000 2.322 43 L HA 0.937 5.437 4.340 0.266 0.000 0.281 43 L C 0.019 176.914 176.870 0.041 0.000 1.014 43 L CA 0.100 54.964 54.840 0.040 0.000 0.815 43 L CB 1.582 43.670 42.059 0.050 0.000 1.247 43 L HN 0.699 nan 8.230 nan 0.000 0.421 44 G N 2.964 111.787 108.800 0.038 0.000 2.619 44 G HA2 0.204 4.323 3.960 0.266 0.000 0.305 44 G HA3 0.204 4.323 3.960 0.266 0.000 0.305 44 G C -0.510 174.410 174.900 0.033 0.000 1.330 44 G CA -0.457 44.666 45.100 0.038 0.000 0.789 44 G HN 0.593 nan 8.290 nan 0.000 0.487 45 R N -0.782 119.736 120.500 0.031 0.000 2.080 45 R HA 0.235 4.735 4.340 0.266 0.000 0.222 45 R C 1.271 177.583 176.300 0.019 0.000 1.107 45 R CA 2.130 58.246 56.100 0.028 0.000 0.980 45 R CB -0.256 30.062 30.300 0.030 0.000 0.879 45 R HN 0.811 nan 8.270 nan 0.000 0.439 46 T N -3.518 111.047 114.554 0.018 0.000 2.896 46 T HA 0.330 4.840 4.350 0.266 0.000 0.297 46 T C 0.341 175.050 174.700 0.014 0.000 1.108 46 T CA -0.861 61.247 62.100 0.014 0.000 1.004 46 T CB 1.773 70.648 68.868 0.013 0.000 1.159 46 T HN 0.120 nan 8.240 nan 0.000 0.499 47 E N 0.732 120.939 120.200 0.013 0.000 2.077 47 E HA -0.053 4.457 4.350 0.266 0.000 0.193 47 E C 2.373 178.980 176.600 0.012 0.000 0.989 47 E CA 1.475 57.883 56.400 0.013 0.000 0.800 47 E CB -0.353 29.354 29.700 0.011 0.000 0.746 47 E HN 0.785 nan 8.360 nan 0.000 0.452 48 A N 0.994 123.820 122.820 0.010 0.000 1.972 48 A HA -0.209 4.271 4.320 0.266 0.000 0.219 48 A C 2.269 179.859 177.584 0.010 0.000 1.169 48 A CA 1.848 53.891 52.037 0.009 0.000 0.635 48 A CB -0.650 18.355 19.000 0.008 0.000 0.810 48 A HN 0.342 nan 8.150 nan 0.000 0.446 49 S N -0.489 115.218 115.700 0.011 0.000 2.428 49 S HA 0.032 4.661 4.470 0.266 0.000 0.230 49 S C 1.561 176.167 174.600 0.011 0.000 1.014 49 S CA 1.244 59.451 58.200 0.012 0.000 0.957 49 S CB -0.434 62.775 63.200 0.014 0.000 0.784 49 S HN 0.433 nan 8.310 nan 0.000 0.499 50 L N 0.630 121.860 121.223 0.013 0.000 2.567 50 L HA 0.375 4.875 4.340 0.266 0.000 0.225 50 L C 2.776 179.653 176.870 0.012 0.000 1.119 50 L CA 0.451 55.298 54.840 0.013 0.000 0.871 50 L CB -0.420 41.650 42.059 0.018 0.000 1.036 50 L HN 0.404 nan 8.230 nan 0.000 0.459 51 A N 0.568 123.394 122.820 0.010 0.000 1.902 51 A HA -0.262 4.218 4.320 0.266 0.000 0.217 51 A C 2.231 179.819 177.584 0.007 0.000 1.181 51 A CA 2.015 54.057 52.037 0.010 0.000 0.623 51 A CB -0.339 18.666 19.000 0.008 0.000 0.818 51 A HN 0.471 nan 8.150 nan 0.000 0.443 52 E N -0.539 119.664 120.200 0.005 0.000 2.031 52 E HA -0.150 4.360 4.350 0.266 0.000 0.193 52 E C 1.922 178.523 176.600 0.001 0.000 0.994 52 E CA 1.502 57.904 56.400 0.002 0.000 0.800 52 E CB -0.277 29.423 29.700 -0.000 0.000 0.752 52 E HN 0.248 nan 8.360 nan 0.000 0.447 53 V N 0.268 120.182 119.914 0.000 0.000 2.343 53 V HA -0.255 4.025 4.120 0.266 0.000 0.247 53 V C 2.399 178.496 176.094 0.006 0.000 1.051 53 V CA 2.395 64.694 62.300 -0.002 0.000 1.036 53 V CB -0.373 31.446 31.823 -0.007 0.000 0.654 53 V HN 0.443 nan 8.190 nan 0.000 0.451 54 S N -0.581 115.126 115.700 0.011 0.000 2.359 54 S HA -0.246 4.384 4.470 0.266 0.000 0.224 54 S C 1.756 176.365 174.600 0.015 0.000 1.035 54 S CA 2.126 60.337 58.200 0.018 0.000 1.018 54 S CB -0.573 62.639 63.200 0.020 0.000 0.876 54 S HN 0.761 nan 8.310 nan 0.000 0.448 55 D N 0.858 121.265 120.400 0.011 0.000 2.097 55 D HA -0.081 4.719 4.640 0.266 0.000 0.195 55 D C 2.320 178.624 176.300 0.007 0.000 0.989 55 D CA 1.185 55.190 54.000 0.008 0.000 0.827 55 D CB -0.533 40.271 40.800 0.006 0.000 0.966 55 D HN 0.583 nan 8.370 nan 0.000 0.456 56 Q N 0.006 119.808 119.800 0.004 0.000 2.061 56 Q HA -0.113 4.386 4.340 0.266 0.000 0.204 56 Q C 2.487 178.490 176.000 0.005 0.000 0.984 56 Q CA 0.939 56.742 55.803 0.001 0.000 0.846 56 Q CB -0.093 28.643 28.738 -0.003 0.000 0.902 56 Q HN 0.344 nan 8.270 nan 0.000 0.421 57 I N 0.767 121.343 120.570 0.010 0.000 2.163 57 I HA -0.318 4.012 4.170 0.266 0.000 0.243 57 I C 2.227 178.355 176.117 0.018 0.000 1.085 57 I CA 1.316 62.626 61.300 0.017 0.000 1.347 57 I CB -0.289 37.726 38.000 0.026 0.000 1.044 57 I HN 0.147 nan 8.210 nan 0.000 0.408 58 K N 0.621 121.032 120.400 0.018 0.000 2.063 58 K HA -0.195 4.285 4.320 0.266 0.000 0.208 58 K C 2.326 178.933 176.600 0.011 0.000 1.048 58 K CA 2.027 58.324 56.287 0.017 0.000 0.928 58 K CB -0.273 32.237 32.500 0.016 0.000 0.713 58 K HN 0.448 nan 8.250 nan 0.000 0.442 59 S N 0.616 116.321 115.700 0.008 0.000 2.395 59 S HA -0.007 4.623 4.470 0.266 0.000 0.225 59 S C 2.206 176.807 174.600 0.001 0.000 1.027 59 S CA 0.715 58.917 58.200 0.004 0.000 0.965 59 S CB -0.050 63.151 63.200 0.002 0.000 0.812 59 S HN 0.264 nan 8.310 nan 0.000 0.482 60 A N 1.181 124.002 122.820 0.001 0.000 2.172 60 A HA 0.450 4.929 4.320 0.266 0.000 0.216 60 A C 1.696 179.279 177.584 -0.002 0.000 1.154 60 A CA 0.846 52.881 52.037 -0.003 0.000 0.701 60 A CB -1.238 17.759 19.000 -0.005 0.000 0.789 60 A HN 1.691 nan 8.150 nan 0.000 0.465 61 G N -1.614 107.188 108.800 0.004 0.000 2.226 61 G HA2 -0.175 3.945 3.960 0.266 0.000 0.176 61 G HA3 -0.175 3.945 3.960 0.266 0.000 0.176 61 G C 0.185 175.092 174.900 0.012 0.000 1.042 61 G CA 0.332 45.436 45.100 0.006 0.000 0.732 61 G HN 0.500 nan 8.290 nan 0.000 0.494 62 Q N -0.874 118.937 119.800 0.019 0.000 2.217 62 Q HA 0.187 4.687 4.340 0.266 0.000 0.217 62 Q C -0.634 175.390 176.000 0.040 0.000 0.844 62 Q CA 0.207 56.026 55.803 0.027 0.000 0.957 62 Q CB 0.969 29.723 28.738 0.028 0.000 1.127 62 Q HN 0.615 nan 8.270 nan 0.000 0.503 63 P HA 0.001 nan 4.420 nan 0.000 0.300 63 P C -0.693 176.633 177.300 0.043 0.000 1.336 63 P CA -0.323 62.798 63.100 0.036 0.000 0.824 63 P CB 0.029 31.749 31.700 0.033 0.000 2.091 64 Q N 1.339 121.165 119.800 0.043 0.000 2.300 64 Q HA 0.209 4.708 4.340 0.266 0.000 0.262 64 Q C -1.920 174.120 176.000 0.066 0.000 1.109 64 Q CA -1.526 54.304 55.803 0.045 0.000 0.905 64 Q CB -0.193 28.565 28.738 0.033 0.000 1.280 64 Q HN 0.131 nan 8.270 nan 0.000 0.426 65 P HA 0.056 nan 4.420 nan 0.000 0.274 65 P C -0.953 176.405 177.300 0.096 0.000 1.246 65 P CA -0.653 62.501 63.100 0.091 0.000 0.795 65 P CB 0.502 32.243 31.700 0.068 0.000 1.006 66 L N 2.109 123.413 121.223 0.136 0.000 2.313 66 L HA 0.303 4.803 4.340 0.266 0.000 0.282 66 L C -0.534 176.388 176.870 0.086 0.000 1.092 66 L CA -0.028 54.887 54.840 0.126 0.000 0.831 66 L CB -0.698 41.488 42.059 0.212 0.000 1.159 66 L HN 0.206 nan 8.230 nan 0.000 0.442 67 I N 6.714 127.321 120.570 0.061 0.000 2.331 67 I HA 0.350 4.680 4.170 0.266 0.000 0.292 67 I C -0.349 175.793 176.117 0.042 0.000 0.998 67 I CA -0.156 61.172 61.300 0.046 0.000 1.267 67 I CB 0.955 38.975 38.000 0.034 0.000 1.386 67 I HN 0.514 nan 8.210 nan 0.000 0.476 68 I N 5.948 126.542 120.570 0.039 0.000 2.447 68 I HA 0.459 4.789 4.170 0.266 0.000 0.287 68 I C 0.061 176.192 176.117 0.024 0.000 1.023 68 I CA -0.636 60.683 61.300 0.031 0.000 1.083 68 I CB 1.931 39.953 38.000 0.036 0.000 1.245 68 I HN 0.558 nan 8.210 nan 0.000 0.434 69 A N 7.423 130.252 122.820 0.014 0.000 2.328 69 A HA 0.814 5.294 4.320 0.266 0.000 0.284 69 A C -0.843 176.738 177.584 -0.005 0.000 1.160 69 A CA -0.182 51.859 52.037 0.008 0.000 0.818 69 A CB 0.793 19.795 19.000 0.004 0.000 1.087 69 A HN 0.732 nan 8.150 nan 0.000 0.504 70 L N 2.373 123.595 121.223 -0.002 0.000 2.545 70 L HA 0.414 4.914 4.340 0.266 0.000 0.258 70 L C -1.199 175.672 176.870 0.001 0.000 0.942 70 L CA -0.589 54.236 54.840 -0.026 0.000 0.855 70 L CB 2.043 44.076 42.059 -0.044 0.000 1.374 70 L HN 0.710 nan 8.230 nan 0.000 0.411 71 N N 4.722 123.415 118.700 -0.010 0.000 2.527 71 N HA 0.290 5.190 4.740 0.266 0.000 0.236 71 N C 0.527 176.075 175.510 0.063 0.000 0.999 71 N CA -0.256 52.809 53.050 0.025 0.000 0.935 71 N CB 1.115 39.611 38.487 0.015 0.000 1.132 71 N HN 0.808 nan 8.380 nan 0.000 0.511 72 L N 2.124 123.414 121.223 0.110 0.000 2.275 72 L HA -0.113 4.386 4.340 0.266 0.000 0.215 72 L C 2.300 179.322 176.870 0.254 0.000 1.119 72 L CA 0.861 55.815 54.840 0.190 0.000 0.790 72 L CB -0.063 42.103 42.059 0.178 0.000 0.919 72 L HN 0.622 nan 8.230 nan 0.000 0.443 73 E N 0.906 121.217 120.200 0.184 0.000 2.285 73 E HA -0.186 4.324 4.350 0.266 0.000 0.194 73 E C 0.822 177.478 176.600 0.093 0.000 0.997 73 E CA 1.498 58.006 56.400 0.181 0.000 0.845 73 E CB -0.215 29.540 29.700 0.092 0.000 0.782 73 E HN 0.681 nan 8.360 nan 0.000 0.491 74 N N 0.424 119.179 118.700 0.090 0.000 2.118 74 N HA 0.167 5.066 4.740 0.266 0.000 0.226 74 N C -0.016 175.530 175.510 0.059 0.000 1.305 74 N CA 0.172 53.249 53.050 0.045 0.000 0.890 74 N CB 0.314 38.805 38.487 0.006 0.000 1.118 74 N HN 0.216 nan 8.380 nan 0.000 0.511 75 A N 0.796 123.650 122.820 0.056 0.000 2.540 75 A HA 0.443 4.923 4.320 0.266 0.000 0.239 75 A C 0.827 178.447 177.584 0.060 0.000 1.061 75 A CA 0.532 52.517 52.037 -0.085 0.000 0.758 75 A CB -0.262 18.508 19.000 -0.384 0.000 0.991 75 A HN 0.541 nan 8.150 nan 0.000 0.502 76 T N -1.404 113.156 114.554 0.011 0.000 2.870 76 T HA 0.628 5.138 4.350 0.266 0.000 0.277 76 T C 1.297 176.119 174.700 0.203 0.000 1.000 76 T CA 0.005 62.196 62.100 0.151 0.000 0.982 76 T CB 1.137 70.061 68.868 0.093 0.000 1.249 76 T HN 1.362 nan 8.240 nan 0.000 0.589 77 A N -0.302 122.660 122.820 0.237 0.000 2.032 77 A HA -0.143 4.337 4.320 0.266 0.000 0.221 77 A C 2.387 180.050 177.584 0.131 0.000 1.165 77 A CA 2.243 54.417 52.037 0.228 0.000 0.645 77 A CB -1.320 17.771 19.000 0.151 0.000 0.807 77 A HN 0.958 nan 8.150 nan 0.000 0.453 78 Q N -0.931 118.910 119.800 0.068 0.000 2.030 78 Q HA -0.305 4.195 4.340 0.266 0.000 0.204 78 Q C 2.170 178.162 176.000 -0.013 0.000 0.986 78 Q CA 2.107 57.927 55.803 0.028 0.000 0.843 78 Q CB -0.185 28.562 28.738 0.016 0.000 0.904 78 Q HN 0.669 nan 8.270 nan 0.000 0.420 79 Q N -0.487 119.261 119.800 -0.086 0.000 2.061 79 Q HA -0.181 4.319 4.340 0.266 0.000 0.204 79 Q C 1.733 177.608 176.000 -0.208 0.000 0.984 79 Q CA 2.111 57.798 55.803 -0.192 0.000 0.846 79 Q CB -0.473 28.069 28.738 -0.328 0.000 0.902 79 Q HN 0.565 nan 8.270 nan 0.000 0.421 80 Y N -0.050 120.262 120.300 0.019 0.000 2.200 80 Y HA -0.132 4.578 4.550 0.266 0.000 0.290 80 Y C 2.321 178.215 175.900 -0.010 0.000 1.137 80 Y CA 0.946 59.049 58.100 0.005 0.000 1.163 80 Y CB -0.019 38.441 38.460 -0.000 0.000 0.988 80 Y HN 0.022 nan 8.280 nan 0.000 0.518 81 R N 0.164 120.739 120.500 0.124 0.000 2.091 81 R HA -0.218 4.281 4.340 0.266 0.000 0.238 81 R C 2.148 178.459 176.300 0.019 0.000 1.136 81 R CA 1.840 57.975 56.100 0.057 0.000 0.959 81 R CB -0.323 30.005 30.300 0.046 0.000 0.856 81 R HN 0.430 nan 8.270 nan 0.000 0.437 82 E N 0.893 121.098 120.200 0.008 0.000 2.072 82 E HA -0.166 4.344 4.350 0.266 0.000 0.191 82 E C 2.062 178.654 176.600 -0.014 0.000 0.985 82 E CA 0.619 57.016 56.400 -0.006 0.000 0.801 82 E CB -0.023 29.672 29.700 -0.008 0.000 0.750 82 E HN 0.221 nan 8.360 nan 0.000 0.452 83 L N 0.372 121.593 121.223 -0.004 0.000 1.990 83 L HA -0.245 4.255 4.340 0.266 0.000 0.213 83 L C 2.405 179.278 176.870 0.005 0.000 1.072 83 L CA 1.875 56.721 54.840 0.011 0.000 0.755 83 L CB -0.400 41.681 42.059 0.036 0.000 0.889 83 L HN 0.202 nan 8.230 nan 0.000 0.432 84 A N -0.217 122.607 122.820 0.007 0.000 1.908 84 A HA -0.230 4.250 4.320 0.266 0.000 0.218 84 A C 2.442 179.974 177.584 -0.086 0.000 1.181 84 A CA 1.979 54.004 52.037 -0.020 0.000 0.627 84 A CB -1.111 17.883 19.000 -0.010 0.000 0.818 84 A HN 0.647 nan 8.150 nan 0.000 0.445 85 A N -0.306 122.433 122.820 -0.134 0.000 1.902 85 A HA -0.178 4.302 4.320 0.266 0.000 0.217 85 A C 2.241 179.519 177.584 -0.509 0.000 1.181 85 A CA 1.630 53.464 52.037 -0.339 0.000 0.623 85 A CB -0.454 18.400 19.000 -0.243 0.000 0.818 85 A HN 0.577 nan 8.150 nan 0.000 0.443 86 R N -0.724 119.658 120.500 -0.196 0.000 2.073 86 R HA -0.076 4.424 4.340 0.266 0.000 0.234 86 R C 2.042 178.333 176.300 -0.014 0.000 1.134 86 R CA 1.456 57.519 56.100 -0.061 0.000 0.952 86 R CB -0.626 29.686 30.300 0.019 0.000 0.850 86 R HN 0.382 nan 8.270 nan 0.000 0.433 87 V N 1.348 121.276 119.914 0.023 0.000 2.287 87 V HA -0.280 4.000 4.120 0.266 0.000 0.248 87 V C 2.375 178.547 176.094 0.130 0.000 1.053 87 V CA 2.155 64.546 62.300 0.151 0.000 1.027 87 V CB -0.565 31.324 31.823 0.110 0.000 0.646 87 V HN 0.430 nan 8.190 nan 0.000 0.447 88 E N -0.334 119.857 120.200 -0.016 0.000 2.077 88 E HA -0.272 4.238 4.350 0.266 0.000 0.193 88 E C 2.104 178.716 176.600 0.020 0.000 0.989 88 E CA 1.844 58.232 56.400 -0.021 0.000 0.800 88 E CB -0.240 29.401 29.700 -0.098 0.000 0.746 88 E HN 0.808 nan 8.360 nan 0.000 0.452 89 H N -0.800 118.276 119.070 0.009 0.000 2.353 89 H HA -0.120 4.596 4.556 0.267 0.000 0.300 89 H C 2.106 177.381 175.328 -0.089 0.000 1.090 89 H CA 1.299 57.328 56.048 -0.031 0.000 1.327 89 H CB 0.132 29.874 29.762 -0.033 0.000 1.383 89 H HN 0.161 nan 8.280 nan 0.000 0.508 90 E N 0.230 120.404 120.200 -0.044 0.000 2.122 90 E HA -0.050 4.460 4.350 0.266 0.000 0.190 90 E C 0.988 177.281 176.600 -0.511 0.000 0.977 90 E CA 1.119 57.295 56.400 -0.373 0.000 0.820 90 E CB 0.118 29.450 29.700 -0.614 0.000 0.770 90 E HN 0.436 nan 8.360 nan 0.000 0.462 91 F N -2.280 117.681 119.950 0.019 0.000 2.747 91 F HA 0.364 5.051 4.527 0.267 0.000 0.305 91 F C 1.669 177.470 175.800 0.001 0.000 1.065 91 F CA 0.191 58.193 58.000 0.005 0.000 1.230 91 F CB 0.957 39.952 39.000 -0.008 0.000 1.027 91 F HN 0.162 nan 8.300 nan 0.000 0.607 92 G N 1.607 110.509 108.800 0.171 0.000 2.179 92 G HA2 -0.294 3.826 3.960 0.266 0.000 0.260 92 G HA3 -0.294 3.826 3.960 0.266 0.000 0.260 92 G C 0.316 175.260 174.900 0.074 0.000 0.977 92 G CA 0.458 45.615 45.100 0.096 0.000 0.641 92 G HN 0.588 nan 8.290 nan 0.000 0.533 93 R N -2.314 118.242 120.500 0.092 0.000 2.764 93 R HA 0.808 5.308 4.340 0.266 0.000 0.276 93 R C -2.166 174.126 176.300 -0.013 0.000 1.021 93 R CA -1.134 54.981 56.100 0.026 0.000 0.870 93 R CB 0.726 31.030 30.300 0.008 0.000 1.293 93 R HN 0.736 nan 8.270 nan 0.000 0.469 94 L N 0.897 122.078 121.223 -0.069 0.000 2.464 94 L HA 0.454 4.953 4.340 0.266 0.000 0.266 94 L C -0.740 176.046 176.870 -0.140 0.000 0.965 94 L CA -0.225 54.534 54.840 -0.135 0.000 0.833 94 L CB 2.375 44.358 42.059 -0.128 0.000 1.296 94 L HN 0.835 nan 8.230 nan 0.000 0.405 95 D N 2.844 123.138 120.400 -0.176 0.000 2.355 95 D HA 0.255 5.055 4.640 0.266 0.000 0.206 95 D C 0.428 176.611 176.300 -0.195 0.000 1.010 95 D CA 0.692 54.593 54.000 -0.165 0.000 0.875 95 D CB 1.228 41.931 40.800 -0.161 0.000 0.966 95 D HN 0.612 nan 8.370 nan 0.000 0.512 96 G N 0.804 109.469 108.800 -0.224 0.000 2.746 96 G HA2 0.487 4.606 3.960 0.266 0.000 0.297 96 G HA3 0.487 4.606 3.960 0.266 0.000 0.297 96 G C -2.075 172.676 174.900 -0.248 0.000 1.426 96 G CA -0.493 44.455 45.100 -0.253 0.000 0.989 96 G HN 0.026 nan 8.290 nan 0.000 0.520 97 L N 2.086 123.144 121.223 -0.274 0.000 2.446 97 L HA 0.698 5.198 4.340 0.266 0.000 0.268 97 L C -1.565 175.081 176.870 -0.374 0.000 0.975 97 L CA -0.969 53.667 54.840 -0.340 0.000 0.848 97 L CB 1.793 43.598 42.059 -0.423 0.000 1.225 97 L HN 0.482 nan 8.230 nan 0.000 0.410 98 L N 5.412 126.489 121.223 -0.243 0.000 2.264 98 L HA 0.452 4.952 4.340 0.266 0.000 0.287 98 L C -0.618 176.158 176.870 -0.156 0.000 1.039 98 L CA 0.085 54.856 54.840 -0.115 0.000 0.829 98 L CB 0.132 42.276 42.059 0.141 0.000 1.211 98 L HN 0.523 nan 8.230 nan 0.000 0.427 99 H N 4.216 123.215 119.070 -0.119 0.000 3.067 99 H HA 0.125 4.841 4.556 0.266 0.000 0.265 99 H C 0.352 175.696 175.328 0.026 0.000 1.234 99 H CA 0.243 56.246 56.048 -0.075 0.000 1.452 99 H CB 0.489 30.159 29.762 -0.152 0.000 1.527 99 H HN 0.738 nan 8.280 nan 0.000 0.486 100 N N 2.194 120.989 118.700 0.158 0.000 2.407 100 N HA 0.044 4.944 4.740 0.266 0.000 0.182 100 N C 0.353 175.947 175.510 0.140 0.000 1.079 100 N CA -0.001 53.140 53.050 0.151 0.000 0.882 100 N CB 0.527 39.087 38.487 0.122 0.000 1.106 100 N HN 0.453 nan 8.380 nan 0.000 0.461 101 A N 0.022 122.922 122.820 0.133 0.000 2.511 101 A HA 0.541 5.021 4.320 0.266 0.000 0.242 101 A C -0.123 177.542 177.584 0.134 0.000 1.069 101 A CA 0.220 52.330 52.037 0.122 0.000 0.763 101 A CB 0.144 19.214 19.000 0.117 0.000 1.001 101 A HN 0.300 nan 8.150 nan 0.000 0.498 102 S N -0.521 115.262 115.700 0.139 0.000 2.615 102 S HA 0.610 5.240 4.470 0.266 0.000 0.268 102 S C -0.896 173.801 174.600 0.161 0.000 1.146 102 S CA -0.183 58.116 58.200 0.165 0.000 0.818 102 S CB 1.037 64.377 63.200 0.234 0.000 1.111 102 S HN 1.190 nan 8.310 nan 0.000 0.465 103 I N -0.808 119.869 120.570 0.179 0.000 2.892 103 I HA 0.579 4.909 4.170 0.266 0.000 0.306 103 I C 0.063 176.293 176.117 0.188 0.000 1.078 103 I CA -1.059 60.324 61.300 0.137 0.000 1.032 103 I CB 1.034 39.096 38.000 0.102 0.000 1.229 103 I HN 0.534 nan 8.210 nan 0.000 0.435 104 I N 1.884 122.498 120.570 0.074 0.000 2.494 104 I HA 0.256 4.586 4.170 0.266 0.000 0.250 104 I C 1.402 177.585 176.117 0.109 0.000 1.112 104 I CA 1.664 62.977 61.300 0.022 0.000 1.438 104 I CB -1.447 36.472 38.000 -0.135 0.000 1.111 104 I HN 1.074 nan 8.210 nan 0.000 0.431 105 G N 1.675 110.512 108.800 0.062 0.000 2.782 105 G HA2 -0.167 3.953 3.960 0.266 0.000 0.228 105 G HA3 -0.167 3.953 3.960 0.266 0.000 0.228 105 G C -2.642 172.269 174.900 0.018 0.000 1.372 105 G CA -0.907 44.225 45.100 0.054 0.000 0.862 105 G HN 0.133 nan 8.290 nan 0.000 0.547 106 P HA 0.315 nan 4.420 nan 0.000 0.268 106 P C 0.054 177.331 177.300 -0.039 0.000 1.204 106 P CA 0.103 63.196 63.100 -0.013 0.000 0.768 106 P CB 0.379 32.084 31.700 0.009 0.000 0.842 107 R N 1.606 122.032 120.500 -0.123 0.000 3.956 107 R HA 0.210 4.710 4.340 0.266 0.000 0.237 107 R C 0.488 176.694 176.300 -0.156 0.000 1.552 107 R CA -0.130 55.845 56.100 -0.208 0.000 1.529 107 R CB -0.221 29.817 30.300 -0.437 0.000 1.376 107 R HN 0.554 nan 8.270 nan 0.000 0.733 108 T N -2.014 112.496 114.554 -0.073 0.000 2.952 108 T HA 0.490 5.000 4.350 0.266 0.000 0.286 108 T C -2.504 172.178 174.700 -0.030 0.000 1.024 108 T CA -2.640 59.429 62.100 -0.051 0.000 1.029 108 T CB 2.010 70.866 68.868 -0.021 0.000 1.094 108 T HN -0.042 nan 8.240 nan 0.000 0.515 109 P HA 0.124 nan 4.420 nan 0.000 0.266 109 P C 1.050 178.358 177.300 0.014 0.000 1.193 109 P CA -0.183 62.915 63.100 -0.004 0.000 0.770 109 P CB 0.293 31.987 31.700 -0.009 0.000 0.836 110 L N 1.471 122.709 121.223 0.026 0.000 2.081 110 L HA -0.238 4.262 4.340 0.266 0.000 0.212 110 L C 2.312 179.179 176.870 -0.006 0.000 1.080 110 L CA 1.701 56.556 54.840 0.024 0.000 0.754 110 L CB -0.679 41.390 42.059 0.017 0.000 0.893 110 L HN 0.535 nan 8.230 nan 0.000 0.433 111 E N 0.231 120.424 120.200 -0.011 0.000 2.118 111 E HA -0.280 4.230 4.350 0.266 0.000 0.195 111 E C 1.862 178.453 176.600 -0.015 0.000 0.992 111 E CA 1.458 57.846 56.400 -0.019 0.000 0.804 111 E CB 0.128 29.818 29.700 -0.016 0.000 0.741 111 E HN 0.530 nan 8.360 nan 0.000 0.458 112 Q N -0.102 119.694 119.800 -0.006 0.000 2.319 112 Q HA 0.144 4.643 4.340 0.266 0.000 0.202 112 Q C -0.387 175.618 176.000 0.008 0.000 0.896 112 Q CA -0.242 55.560 55.803 -0.003 0.000 0.942 112 Q CB 0.573 29.308 28.738 -0.006 0.000 1.083 112 Q HN 0.136 nan 8.270 nan 0.000 0.510 113 L N 2.537 123.773 121.223 0.021 0.000 2.456 113 L HA 0.260 4.759 4.340 0.266 0.000 0.277 113 L C -2.390 174.512 176.870 0.054 0.000 1.124 113 L CA -2.015 52.858 54.840 0.054 0.000 0.880 113 L CB 0.234 42.357 42.059 0.106 0.000 1.192 113 L HN -0.086 nan 8.230 nan 0.000 0.463 114 P HA 0.068 nan 4.420 nan 0.000 0.266 114 P C 0.158 177.506 177.300 0.081 0.000 1.195 114 P CA -0.112 63.018 63.100 0.049 0.000 0.768 114 P CB 0.560 32.286 31.700 0.043 0.000 0.838 115 D N 2.031 122.463 120.400 0.054 0.000 2.123 115 D HA -0.188 4.612 4.640 0.266 0.000 0.196 115 D C 1.313 177.687 176.300 0.123 0.000 0.992 115 D CA 1.340 55.378 54.000 0.064 0.000 0.833 115 D CB 0.071 40.882 40.800 0.019 0.000 0.954 115 D HN 0.553 nan 8.370 nan 0.000 0.455 116 E N 0.686 120.940 120.200 0.089 0.000 2.152 116 E HA -0.118 4.391 4.350 0.266 0.000 0.192 116 E C 1.603 178.265 176.600 0.103 0.000 0.983 116 E CA 0.584 57.036 56.400 0.087 0.000 0.818 116 E CB 0.059 29.791 29.700 0.053 0.000 0.758 116 E HN 0.320 nan 8.360 nan 0.000 0.467 117 D N 0.393 120.858 120.400 0.108 0.000 2.097 117 D HA -0.107 4.692 4.640 0.266 0.000 0.197 117 D C 1.114 177.497 176.300 0.139 0.000 0.984 117 D CA 0.406 54.469 54.000 0.105 0.000 0.826 117 D CB -0.435 40.419 40.800 0.090 0.000 0.973 117 D HN 0.036 nan 8.370 nan 0.000 0.460 124 V N 1.661 121.629 119.914 0.090 0.000 2.358 124 V HA -0.165 4.115 4.120 0.266 0.000 0.246 124 V C 1.629 177.729 176.094 0.010 0.000 1.047 124 V CA 2.265 64.611 62.300 0.076 0.000 1.035 124 V CB -0.427 31.472 31.823 0.127 0.000 0.658 124 V HN 0.469 nan 8.190 nan 0.000 0.452 125 N N -0.580 118.119 118.700 -0.001 0.000 2.376 125 N HA -0.028 4.872 4.740 0.266 0.000 0.177 125 N C 1.351 176.827 175.510 -0.058 0.000 1.024 125 N CA 1.047 54.090 53.050 -0.011 0.000 0.893 125 N CB 0.308 38.787 38.487 -0.013 0.000 0.980 125 N HN 0.402 nan 8.380 nan 0.000 0.439 126 V N -0.009 119.850 119.914 -0.091 0.000 2.950 126 V HA 0.119 4.398 4.120 0.266 0.000 0.231 126 V C 1.501 177.531 176.094 -0.106 0.000 1.205 126 V CA 0.285 62.526 62.300 -0.099 0.000 1.239 126 V CB -0.322 31.437 31.823 -0.106 0.000 1.050 126 V HN 0.044 nan 8.190 nan 0.000 0.498 127 N N 1.725 120.315 118.700 -0.184 0.000 2.084 127 N HA -0.117 4.783 4.740 0.266 0.000 0.190 127 N C 1.851 177.245 175.510 -0.195 0.000 1.030 127 N CA 1.928 54.851 53.050 -0.211 0.000 0.849 127 N CB -0.603 37.653 38.487 -0.386 0.000 1.012 127 N HN 0.480 nan 8.380 nan 0.000 0.423 128 A N 0.300 122.940 122.820 -0.299 0.000 1.902 128 A HA -0.120 4.360 4.320 0.266 0.000 0.217 128 A C 2.350 179.812 177.584 -0.203 0.000 1.181 128 A CA 2.015 53.946 52.037 -0.178 0.000 0.623 128 A CB -1.098 17.909 19.000 0.010 0.000 0.818 128 A HN 0.333 nan 8.150 nan 0.000 0.443 129 T N -0.573 113.894 114.554 -0.146 0.000 2.746 129 T HA -0.015 4.495 4.350 0.266 0.000 0.267 129 T C 0.856 175.440 174.700 -0.193 0.000 1.039 129 T CA 1.065 63.021 62.100 -0.240 0.000 1.142 129 T CB -0.422 68.305 68.868 -0.235 0.000 0.866 129 T HN 0.429 nan 8.240 nan 0.000 0.444 133 T N 0.457 114.932 114.554 -0.132 0.000 2.652 133 T HA -0.199 4.311 4.350 0.266 0.000 0.267 133 T C 1.771 176.352 174.700 -0.198 0.000 1.039 133 T CA 2.169 64.224 62.100 -0.075 0.000 1.153 133 T CB -0.260 68.618 68.868 0.017 0.000 0.863 133 T HN 0.273 nan 8.240 nan 0.000 0.428 134 R N 0.677 120.933 120.500 -0.407 0.000 2.091 134 R HA -0.071 4.429 4.340 0.266 0.000 0.238 134 R C 2.600 178.775 176.300 -0.209 0.000 1.136 134 R CA 1.436 57.306 56.100 -0.383 0.000 0.959 134 R CB -0.433 29.475 30.300 -0.653 0.000 0.856 134 R HN 0.396 nan 8.270 nan 0.000 0.437 135 A N 0.242 122.957 122.820 -0.176 0.000 1.969 135 A HA -0.084 4.396 4.320 0.266 0.000 0.218 135 A C 1.960 179.512 177.584 -0.053 0.000 1.169 135 A CA 1.072 53.067 52.037 -0.070 0.000 0.635 135 A CB -0.196 18.814 19.000 0.017 0.000 0.810 135 A HN 0.326 nan 8.150 nan 0.000 0.445 136 L N -1.120 120.062 121.223 -0.069 0.000 2.513 136 L HA 0.140 4.640 4.340 0.266 0.000 0.222 136 L C 2.144 178.972 176.870 -0.070 0.000 1.096 136 L CA -0.065 54.737 54.840 -0.063 0.000 0.857 136 L CB -0.225 41.790 42.059 -0.073 0.000 1.026 136 L HN 0.299 nan 8.230 nan 0.000 0.469 137 L N 0.672 121.850 121.223 -0.075 0.000 2.013 137 L HA -0.202 4.298 4.340 0.266 0.000 0.212 137 L C -0.195 176.646 176.870 -0.049 0.000 1.073 137 L CA 1.909 56.711 54.840 -0.062 0.000 0.753 137 L CB -1.448 40.575 42.059 -0.060 0.000 0.890 137 L HN 0.236 nan 8.230 nan 0.000 0.432 138 P HA -0.191 nan 4.420 nan 0.000 0.215 138 P C 1.872 179.154 177.300 -0.030 0.000 1.153 138 P CA 1.387 64.468 63.100 -0.031 0.000 0.853 138 P CB 0.060 31.745 31.700 -0.025 0.000 0.788 139 L N -1.582 119.620 121.223 -0.034 0.000 2.017 139 L HA -0.179 4.321 4.340 0.266 0.000 0.208 139 L C 2.448 179.291 176.870 -0.045 0.000 1.073 139 L CA 1.366 56.187 54.840 -0.032 0.000 0.745 139 L CB -0.980 41.059 42.059 -0.033 0.000 0.894 139 L HN -0.055 nan 8.230 nan 0.000 0.432 140 L N -0.475 120.712 121.223 -0.061 0.000 2.083 140 L HA -0.228 4.272 4.340 0.266 0.000 0.209 140 L C 2.376 179.212 176.870 -0.057 0.000 1.083 140 L CA 1.349 56.145 54.840 -0.073 0.000 0.752 140 L CB -0.394 41.614 42.059 -0.086 0.000 0.899 140 L HN 0.168 nan 8.230 nan 0.000 0.433 141 K N -0.623 119.750 120.400 -0.044 0.000 2.439 141 K HA -0.032 4.448 4.320 0.266 0.000 0.197 141 K C 1.868 178.451 176.600 -0.028 0.000 1.041 141 K CA 0.408 56.675 56.287 -0.034 0.000 0.970 141 K CB 0.134 32.618 32.500 -0.027 0.000 0.773 141 K HN 0.141 nan 8.250 nan 0.000 0.479 142 R N 0.212 120.695 120.500 -0.027 0.000 2.276 142 R HA 0.092 4.592 4.340 0.266 0.000 0.196 142 R C 0.851 177.138 176.300 -0.022 0.000 0.961 142 R CA 0.137 56.226 56.100 -0.018 0.000 1.024 142 R CB -0.092 30.203 30.300 -0.008 0.000 0.940 142 R HN -0.022 nan 8.270 nan 0.000 0.480 143 S N 1.202 116.880 115.700 -0.036 0.000 2.572 143 S HA 0.002 4.632 4.470 0.266 0.000 0.279 143 S C 1.198 175.774 174.600 -0.041 0.000 1.341 143 S CA -0.325 57.848 58.200 -0.045 0.000 1.043 143 S CB 0.959 64.118 63.200 -0.068 0.000 0.887 143 S HN 0.130 nan 8.310 nan 0.000 0.516 144 E N 1.833 122.009 120.200 -0.039 0.000 2.208 144 E HA -0.022 4.487 4.350 0.266 0.000 0.193 144 E C -0.103 176.469 176.600 -0.047 0.000 0.988 144 E CA 0.789 57.167 56.400 -0.037 0.000 0.828 144 E CB -0.028 29.653 29.700 -0.032 0.000 0.763 144 E HN 0.703 nan 8.360 nan 0.000 0.478 145 D N -0.752 119.611 120.400 -0.062 0.000 2.312 145 D HA 0.329 5.129 4.640 0.266 0.000 0.229 145 D C -1.636 174.605 176.300 -0.099 0.000 1.337 145 D CA -0.126 53.828 54.000 -0.077 0.000 0.964 145 D CB 0.709 41.463 40.800 -0.077 0.000 1.456 145 D HN 0.030 nan 8.370 nan 0.000 0.547 146 A N 2.165 124.925 122.820 -0.100 0.000 2.356 146 A HA 0.847 5.327 4.320 0.266 0.000 0.323 146 A C -0.676 176.828 177.584 -0.133 0.000 1.119 146 A CA -0.707 51.258 52.037 -0.120 0.000 0.790 146 A CB 2.012 20.949 19.000 -0.105 0.000 1.273 146 A HN 0.337 nan 8.150 nan 0.000 0.452 147 S N 0.815 116.417 115.700 -0.164 0.000 2.614 147 S HA 0.664 5.294 4.470 0.266 0.000 0.288 147 S C -1.175 173.306 174.600 -0.197 0.000 1.137 147 S CA -0.451 57.644 58.200 -0.175 0.000 0.992 147 S CB 0.327 63.402 63.200 -0.209 0.000 1.026 147 S HN 0.527 nan 8.310 nan 0.000 0.486 148 I N 3.705 124.166 120.570 -0.181 0.000 2.378 148 I HA 0.648 4.978 4.170 0.266 0.000 0.291 148 I C 0.053 176.019 176.117 -0.252 0.000 0.992 148 I CA -0.658 60.481 61.300 -0.268 0.000 1.154 148 I CB 1.784 39.621 38.000 -0.272 0.000 1.315 148 I HN 0.707 nan 8.210 nan 0.000 0.448 149 A N 6.738 129.379 122.820 -0.298 0.000 2.304 149 A HA 0.773 5.253 4.320 0.266 0.000 0.314 149 A C -0.990 176.472 177.584 -0.203 0.000 1.187 149 A CA -0.343 51.585 52.037 -0.182 0.000 0.810 149 A CB 0.371 19.280 19.000 -0.151 0.000 1.183 149 A HN 0.527 nan 8.150 nan 0.000 0.487 150 F N 1.169 121.135 119.950 0.027 0.000 2.385 150 F HA 0.436 5.121 4.527 0.264 0.000 0.336 150 F C 1.056 176.859 175.800 0.005 0.000 1.100 150 F CA 0.095 58.129 58.000 0.057 0.000 1.116 150 F CB 1.949 40.948 39.000 -0.002 0.000 1.166 150 F HN 0.459 nan 8.300 nan 0.000 0.511 151 T N 1.899 116.581 114.554 0.213 0.000 2.806 151 T HA 0.396 4.906 4.350 0.266 0.000 0.290 151 T C -0.018 174.732 174.700 0.083 0.000 0.966 151 T CA -0.388 61.792 62.100 0.133 0.000 1.060 151 T CB 1.550 70.517 68.868 0.166 0.000 0.927 151 T HN 0.628 nan 8.240 nan 0.000 0.485 152 S N 1.609 117.324 115.700 0.026 0.000 3.137 152 S HA 0.885 5.515 4.470 0.266 0.000 0.292 152 S C -0.797 173.784 174.600 -0.033 0.000 1.041 152 S CA -0.549 57.619 58.200 -0.053 0.000 0.956 152 S CB 1.483 64.619 63.200 -0.107 0.000 1.360 152 S HN 0.770 nan 8.310 nan 0.000 0.690 153 S N -0.639 115.004 115.700 -0.095 0.000 2.565 153 S HA 0.334 4.964 4.470 0.266 0.000 0.274 153 S C 0.728 175.247 174.600 -0.136 0.000 1.144 153 S CA 0.331 58.487 58.200 -0.074 0.000 0.849 153 S CB 0.705 63.871 63.200 -0.058 0.000 1.103 153 S HN 1.105 nan 8.310 nan 0.000 0.455 154 S N 1.810 117.444 115.700 -0.110 0.000 2.402 154 S HA -0.150 4.480 4.470 0.266 0.000 0.233 154 S C 1.856 176.361 174.600 -0.159 0.000 1.030 154 S CA 1.890 60.022 58.200 -0.114 0.000 1.003 154 S CB -1.305 61.858 63.200 -0.061 0.000 0.813 154 S HN 1.626 nan 8.310 nan 0.000 0.477 155 V N -0.963 118.806 119.914 -0.242 0.000 3.573 155 V HA 0.449 4.729 4.120 0.266 0.000 0.270 155 V C 1.932 177.970 176.094 -0.094 0.000 1.221 155 V CA 0.831 62.997 62.300 -0.224 0.000 1.163 155 V CB -1.051 30.424 31.823 -0.579 0.000 0.847 155 V HN 0.487 nan 8.190 nan 0.000 0.468 156 G N 0.153 108.797 108.800 -0.260 0.000 3.042 156 G HA2 0.137 4.257 3.960 0.266 0.000 0.212 156 G HA3 0.137 4.257 3.960 0.266 0.000 0.212 156 G C 1.610 175.885 174.900 -1.041 0.000 1.166 156 G CA 0.145 44.970 45.100 -0.458 0.000 0.767 156 G HN 0.524 nan 8.290 nan 0.000 0.546 157 R N -1.343 118.750 120.500 -0.678 0.000 2.310 157 R HA 0.246 4.745 4.340 0.266 0.000 0.199 157 R C 0.009 176.142 176.300 -0.278 0.000 0.891 157 R CA 0.053 55.797 56.100 -0.593 0.000 1.060 157 R CB 0.513 30.635 30.300 -0.296 0.000 1.188 157 R HN 0.079 nan 8.270 nan 0.000 0.607 158 K N 0.923 121.300 120.400 -0.038 0.000 2.578 158 K HA 0.312 4.792 4.320 0.266 0.000 0.250 158 K C -0.744 175.998 176.600 0.236 0.000 0.955 158 K CA -0.373 56.017 56.287 0.171 0.000 0.825 158 K CB 1.729 34.275 32.500 0.077 0.000 1.151 158 K HN 0.114 nan 8.250 nan 0.000 0.432 159 G N 3.111 112.112 108.800 0.336 0.000 2.491 159 G HA2 0.418 4.538 3.960 0.266 0.000 0.242 159 G HA3 0.418 4.538 3.960 0.266 0.000 0.242 159 G C -0.733 174.257 174.900 0.149 0.000 1.266 159 G CA -0.189 45.033 45.100 0.205 0.000 0.844 159 G HN 0.474 nan 8.290 nan 0.000 0.571 160 R N -0.064 120.550 120.500 0.191 0.000 2.725 160 R HA 0.618 5.117 4.340 0.266 0.000 0.277 160 R C 0.219 176.738 176.300 0.364 0.000 0.987 160 R CA -0.259 56.004 56.100 0.272 0.000 0.901 160 R CB 1.556 32.066 30.300 0.350 0.000 1.207 160 R HN 0.846 nan 8.270 nan 0.000 0.463 161 A N 1.747 124.713 122.820 0.245 0.000 2.555 161 A HA 0.117 4.597 4.320 0.266 0.000 0.233 161 A C -0.177 177.477 177.584 0.117 0.000 1.060 161 A CA 0.831 52.963 52.037 0.157 0.000 0.759 161 A CB -0.465 18.587 19.000 0.086 0.000 0.995 161 A HN 0.968 nan 8.150 nan 0.000 0.506 162 N N -0.186 118.536 118.700 0.038 0.000 2.741 162 N HA -0.230 4.670 4.740 0.266 0.000 0.250 162 N C -0.423 174.955 175.510 -0.220 0.000 1.115 162 N CA 1.332 54.323 53.050 -0.099 0.000 0.724 162 N CB -1.258 37.112 38.487 -0.195 0.000 1.090 162 N HN 0.810 nan 8.380 nan 0.000 0.558 163 W N 1.099 122.432 121.300 0.055 0.000 3.316 163 W HA 0.331 5.107 4.660 0.193 0.000 0.327 163 W C 1.837 178.430 176.519 0.124 0.000 1.232 163 W CA 0.563 57.964 57.345 0.093 0.000 1.805 163 W CB 0.078 29.626 29.460 0.146 0.000 1.090 163 W HN 0.409 nan 8.180 nan 0.000 0.654 164 G N 1.816 110.760 108.800 0.241 0.000 2.634 164 G HA2 -0.423 3.697 3.960 0.266 0.000 0.309 164 G HA3 -0.423 3.697 3.960 0.266 0.000 0.309 164 G C 1.171 176.233 174.900 0.270 0.000 1.265 164 G CA 1.160 46.396 45.100 0.227 0.000 0.998 164 G HN 0.482 nan 8.290 nan 0.000 0.551 165 A N -1.602 121.324 122.820 0.177 0.000 2.169 165 A HA 0.413 4.893 4.320 0.266 0.000 0.212 165 A C 1.925 179.512 177.584 0.006 0.000 1.153 165 A CA 1.800 53.780 52.037 -0.096 0.000 0.756 165 A CB -0.252 18.438 19.000 -0.517 0.000 0.813 165 A HN 1.106 nan 8.150 nan 0.000 0.471 166 Y N 0.889 121.241 120.300 0.086 0.000 2.114 166 Y HA -0.090 4.619 4.550 0.265 0.000 0.284 166 Y C 2.399 178.363 175.900 0.106 0.000 1.143 166 Y CA 1.719 59.894 58.100 0.125 0.000 1.135 166 Y CB -0.728 37.894 38.460 0.271 0.000 0.980 166 Y HN 0.247 nan 8.280 nan 0.000 0.499 167 G N -0.471 108.421 108.800 0.153 0.000 2.446 167 G HA2 -0.253 3.867 3.960 0.266 0.000 0.217 167 G HA3 -0.253 3.867 3.960 0.266 0.000 0.217 167 G C 1.733 176.685 174.900 0.086 0.000 1.168 167 G CA 1.576 46.707 45.100 0.051 0.000 0.771 167 G HN 0.368 nan 8.290 nan 0.000 0.551 168 V N 1.965 121.917 119.914 0.064 0.000 2.282 168 V HA -0.253 4.027 4.120 0.266 0.000 0.249 168 V C 3.282 179.370 176.094 -0.010 0.000 1.057 168 V CA 2.553 64.871 62.300 0.031 0.000 1.032 168 V CB -0.845 31.011 31.823 0.055 0.000 0.645 168 V HN 0.641 nan 8.190 nan 0.000 0.447 169 S N -0.445 115.183 115.700 -0.119 0.000 2.402 169 S HA -0.175 4.455 4.470 0.266 0.000 0.229 169 S C 1.928 176.426 174.600 -0.170 0.000 1.021 169 S CA 0.929 59.034 58.200 -0.159 0.000 0.974 169 S CB -0.275 62.812 63.200 -0.189 0.000 0.800 169 S HN 0.479 nan 8.310 nan 0.000 0.484 170 K N 0.518 120.776 120.400 -0.237 0.000 2.167 170 K HA 0.224 4.703 4.320 0.266 0.000 0.203 170 K C 1.586 178.081 176.600 -0.174 0.000 1.052 170 K CA 0.522 56.655 56.287 -0.257 0.000 0.956 170 K CB -0.807 31.448 32.500 -0.408 0.000 0.735 170 K HN 0.459 nan 8.250 nan 0.000 0.451 171 F N 1.780 121.620 119.950 -0.184 0.000 2.095 171 F HA -0.242 4.441 4.527 0.260 0.000 0.298 171 F C 2.439 178.154 175.800 -0.141 0.000 1.104 171 F CA 1.628 59.547 58.000 -0.136 0.000 1.232 171 F CB -0.555 38.387 39.000 -0.095 0.000 0.987 171 F HN 0.028 nan 8.300 nan 0.000 0.475 172 A N -0.628 122.217 122.820 0.041 0.000 1.908 172 A HA -0.210 4.270 4.320 0.266 0.000 0.218 172 A C 2.206 179.703 177.584 -0.145 0.000 1.181 172 A CA 2.351 54.357 52.037 -0.052 0.000 0.627 172 A CB -1.373 17.587 19.000 -0.067 0.000 0.818 172 A HN 0.376 nan 8.150 nan 0.000 0.445 173 T N 0.175 114.625 114.554 -0.174 0.000 2.665 173 T HA -0.158 4.352 4.350 0.266 0.000 0.268 173 T C 1.793 176.274 174.700 -0.366 0.000 1.035 173 T CA 1.598 63.539 62.100 -0.265 0.000 1.151 173 T CB -0.284 68.479 68.868 -0.175 0.000 0.862 173 T HN 0.520 nan 8.240 nan 0.000 0.438 174 E N 0.674 120.708 120.200 -0.277 0.000 2.106 174 E HA -0.050 4.459 4.350 0.266 0.000 0.192 174 E C 2.606 179.058 176.600 -0.246 0.000 0.984 174 E CA 1.112 57.350 56.400 -0.271 0.000 0.806 174 E CB -0.761 28.773 29.700 -0.277 0.000 0.750 174 E HN 0.583 nan 8.360 nan 0.000 0.458 175 G N 2.021 110.706 108.800 -0.193 0.000 2.446 175 G HA2 -0.196 3.924 3.960 0.266 0.000 0.217 175 G HA3 -0.196 3.924 3.960 0.266 0.000 0.217 175 G C 1.052 175.836 174.900 -0.194 0.000 1.168 175 G CA 0.441 45.452 45.100 -0.149 0.000 0.771 175 G HN 0.174 nan 8.290 nan 0.000 0.551 179 T N 2.149 116.656 114.554 -0.079 0.000 2.701 179 T HA -0.100 4.409 4.350 0.266 0.000 0.263 179 T C 1.670 176.360 174.700 -0.016 0.000 1.040 179 T CA 1.510 63.584 62.100 -0.043 0.000 1.147 179 T CB -0.184 68.657 68.868 -0.045 0.000 0.865 179 T HN 0.066 nan 8.240 nan 0.000 0.426 180 L N 1.465 122.682 121.223 -0.009 0.000 2.046 180 L HA 0.073 4.573 4.340 0.266 0.000 0.208 180 L C 2.641 179.533 176.870 0.036 0.000 1.077 180 L CA 1.851 56.715 54.840 0.040 0.000 0.747 180 L CB -1.040 41.081 42.059 0.105 0.000 0.896 180 L HN 0.235 nan 8.230 nan 0.000 0.432 181 A N -0.842 121.994 122.820 0.026 0.000 1.917 181 A HA -0.320 4.160 4.320 0.266 0.000 0.219 181 A C 2.110 179.697 177.584 0.005 0.000 1.182 181 A CA 2.147 54.195 52.037 0.019 0.000 0.633 181 A CB -1.033 17.973 19.000 0.008 0.000 0.819 181 A HN 0.573 nan 8.150 nan 0.000 0.448 182 D N -0.721 119.678 120.400 -0.002 0.000 2.178 182 D HA -0.096 4.704 4.640 0.266 0.000 0.202 182 D C 1.934 178.235 176.300 0.001 0.000 0.974 182 D CA 1.402 55.400 54.000 -0.004 0.000 0.841 182 D CB -0.134 40.660 40.800 -0.010 0.000 0.953 182 D HN 0.651 nan 8.370 nan 0.000 0.478 183 E N -0.587 119.617 120.200 0.006 0.000 2.152 183 E HA -0.032 4.478 4.350 0.266 0.000 0.192 183 E C 2.084 178.689 176.600 0.007 0.000 0.983 183 E CA 0.387 56.792 56.400 0.009 0.000 0.818 183 E CB 0.107 29.817 29.700 0.018 0.000 0.758 183 E HN 0.349 nan 8.360 nan 0.000 0.467 184 L N 0.929 122.157 121.223 0.009 0.000 2.341 184 L HA 0.006 4.506 4.340 0.266 0.000 0.214 184 L C 1.110 177.977 176.870 -0.004 0.000 1.115 184 L CA 0.027 54.869 54.840 0.002 0.000 0.820 184 L CB -0.049 42.013 42.059 0.005 0.000 0.944 184 L HN 0.037 nan 8.230 nan 0.000 0.452 185 E N 0.672 120.870 120.200 -0.003 0.000 2.417 185 E HA 0.181 4.691 4.350 0.266 0.000 0.261 185 E C 1.199 177.795 176.600 -0.007 0.000 1.000 185 E CA 0.902 57.298 56.400 -0.007 0.000 0.919 185 E CB 0.471 30.167 29.700 -0.006 0.000 0.955 185 E HN 0.293 nan 8.360 nan 0.000 0.455 186 G N 2.764 111.558 108.800 -0.010 0.000 2.302 186 G HA2 -0.363 3.757 3.960 0.266 0.000 0.263 186 G HA3 -0.363 3.757 3.960 0.266 0.000 0.263 186 G C 0.838 175.732 174.900 -0.009 0.000 0.995 186 G CA 0.879 45.974 45.100 -0.009 0.000 0.622 186 G HN 1.169 nan 8.290 nan 0.000 0.538 187 V N -1.694 118.215 119.914 -0.008 0.000 3.578 187 V HA 0.588 4.867 4.120 0.266 0.000 0.290 187 V C 0.838 176.926 176.094 -0.010 0.000 1.376 187 V CA 1.459 63.754 62.300 -0.008 0.000 1.083 187 V CB -0.019 31.801 31.823 -0.005 0.000 0.911 187 V HN 1.401 nan 8.190 nan 0.000 0.433 188 T N -3.186 111.360 114.554 -0.013 0.000 2.804 188 T HA 0.786 5.296 4.350 0.266 0.000 0.290 188 T C 0.169 174.854 174.700 -0.024 0.000 1.099 188 T CA 0.038 62.127 62.100 -0.018 0.000 1.011 188 T CB 1.909 70.766 68.868 -0.018 0.000 1.291 188 T HN 0.577 nan 8.240 nan 0.000 0.523 189 A N 0.613 123.415 122.820 -0.030 0.000 2.545 189 A HA 0.629 5.108 4.320 0.266 0.000 0.277 189 A C 0.142 177.696 177.584 -0.050 0.000 1.301 189 A CA -0.372 51.641 52.037 -0.039 0.000 0.935 189 A CB -0.404 18.573 19.000 -0.039 0.000 1.093 189 A HN 0.720 nan 8.150 nan 0.000 0.519 190 V N 1.706 121.593 119.914 -0.045 0.000 2.435 190 V HA 0.469 4.749 4.120 0.266 0.000 0.290 190 V C 0.242 176.308 176.094 -0.046 0.000 1.030 190 V CA -0.872 61.395 62.300 -0.054 0.000 0.881 190 V CB 1.345 33.140 31.823 -0.047 0.000 0.983 190 V HN 0.711 nan 8.190 nan 0.000 0.445 191 R N 3.362 123.825 120.500 -0.061 0.000 2.668 191 R HA 0.930 5.430 4.340 0.266 0.000 0.279 191 R C -0.715 175.567 176.300 -0.030 0.000 0.976 191 R CA -0.696 55.375 56.100 -0.048 0.000 0.978 191 R CB 2.018 32.273 30.300 -0.075 0.000 1.133 191 R HN 0.700 nan 8.270 nan 0.000 0.484 192 A N 2.419 125.249 122.820 0.016 0.000 2.359 192 A HA 0.549 5.029 4.320 0.266 0.000 0.303 192 A C -1.309 176.333 177.584 0.098 0.000 1.066 192 A CA -0.924 51.171 52.037 0.098 0.000 0.730 192 A CB 1.281 20.408 19.000 0.211 0.000 1.211 192 A HN 0.888 nan 8.150 nan 0.000 0.439 193 N N 0.059 118.830 118.700 0.119 0.000 2.732 193 N HA 0.620 5.519 4.740 0.266 0.000 0.259 193 N C -0.917 174.670 175.510 0.129 0.000 1.402 193 N CA -0.381 52.710 53.050 0.069 0.000 0.829 193 N CB 2.301 40.777 38.487 -0.018 0.000 1.495 193 N HN 0.781 nan 8.380 nan 0.000 0.511 194 S N -0.294 115.433 115.700 0.045 0.000 2.607 194 S HA 0.763 5.393 4.470 0.266 0.000 0.303 194 S C -0.574 173.986 174.600 -0.066 0.000 1.086 194 S CA -0.680 57.542 58.200 0.036 0.000 0.995 194 S CB 1.175 64.372 63.200 -0.005 0.000 1.084 194 S HN 0.440 nan 8.310 nan 0.000 0.507 195 I N 2.336 122.853 120.570 -0.088 0.000 2.447 195 I HA 0.341 4.670 4.170 0.266 0.000 0.287 195 I C -0.775 175.293 176.117 -0.082 0.000 1.023 195 I CA -0.669 60.528 61.300 -0.171 0.000 1.083 195 I CB 1.909 39.675 38.000 -0.390 0.000 1.245 195 I HN 0.700 nan 8.210 nan 0.000 0.434 196 N N 9.097 127.757 118.700 -0.066 0.000 2.437 196 N HA 0.302 5.201 4.740 0.266 0.000 0.243 196 N C -1.808 173.716 175.510 0.022 0.000 1.041 196 N CA -2.262 50.777 53.050 -0.019 0.000 0.940 196 N CB 1.251 39.719 38.487 -0.032 0.000 1.133 196 N HN 0.258 nan 8.380 nan 0.000 0.506 197 P HA 0.126 nan 4.420 nan 0.000 0.225 197 P C 0.637 178.002 177.300 0.108 0.000 1.156 197 P CA 0.722 63.915 63.100 0.155 0.000 0.787 197 P CB -0.008 31.823 31.700 0.218 0.000 0.802 198 G N 0.283 109.129 108.800 0.076 0.000 2.642 198 G HA2 -0.040 4.080 3.960 0.266 0.000 0.231 198 G HA3 -0.040 4.080 3.960 0.266 0.000 0.231 198 G C -0.234 174.698 174.900 0.052 0.000 1.338 198 G CA -0.338 44.795 45.100 0.054 0.000 0.883 198 G HN 0.458 nan 8.290 nan 0.000 0.570 199 A N 0.160 122.992 122.820 0.020 0.000 2.366 199 A HA 0.830 5.310 4.320 0.266 0.000 0.272 199 A C 0.817 178.405 177.584 0.006 0.000 1.135 199 A CA 1.368 53.401 52.037 -0.008 0.000 0.804 199 A CB 0.227 19.187 19.000 -0.067 0.000 1.064 199 A HN 2.369 nan 8.150 nan 0.000 0.499 200 T N -0.332 114.229 114.554 0.012 0.000 2.896 200 T HA 0.567 5.077 4.350 0.266 0.000 0.297 200 T C -0.322 174.381 174.700 0.005 0.000 1.108 200 T CA -0.865 61.240 62.100 0.009 0.000 1.004 200 T CB 1.272 70.147 68.868 0.011 0.000 1.159 200 T HN 0.657 nan 8.240 nan 0.000 0.499 201 R N 1.937 122.437 120.500 -0.001 0.000 2.612 201 R HA 0.470 4.970 4.340 0.266 0.000 0.273 201 R C -0.235 176.066 176.300 0.003 0.000 1.376 201 R CA -0.002 56.099 56.100 0.000 0.000 1.171 201 R CB -0.785 29.513 30.300 -0.004 0.000 1.151 201 R HN 0.954 nan 8.270 nan 0.000 0.560 202 T N -0.574 113.989 114.554 0.014 0.000 2.841 202 T HA 0.584 5.093 4.350 0.266 0.000 0.296 202 T C 0.488 175.203 174.700 0.026 0.000 1.166 202 T CA -0.695 61.414 62.100 0.015 0.000 1.007 202 T CB 1.561 70.439 68.868 0.017 0.000 1.253 202 T HN 0.368 nan 8.240 nan 0.000 0.511 206 A N 1.313 124.197 122.820 0.107 0.000 1.933 206 A HA -0.165 4.315 4.320 0.266 0.000 0.218 206 A C 1.944 179.567 177.584 0.066 0.000 1.175 206 A CA 1.746 53.836 52.037 0.089 0.000 0.628 206 A CB -0.622 18.407 19.000 0.049 0.000 0.814 206 A HN 0.565 nan 8.150 nan 0.000 0.444 207 Q N -0.408 119.414 119.800 0.037 0.000 2.061 207 Q HA -0.157 4.342 4.340 0.266 0.000 0.204 207 Q C 2.127 178.089 176.000 -0.062 0.000 0.984 207 Q CA 1.774 57.570 55.803 -0.011 0.000 0.846 207 Q CB -0.341 28.386 28.738 -0.018 0.000 0.902 207 Q HN 0.589 nan 8.270 nan 0.000 0.421 208 A N -0.581 122.211 122.820 -0.047 0.000 2.014 208 A HA -0.082 4.398 4.320 0.266 0.000 0.218 208 A C 0.073 177.375 177.584 -0.471 0.000 1.163 208 A CA 0.751 52.647 52.037 -0.235 0.000 0.652 208 A CB -0.064 18.919 19.000 -0.028 0.000 0.808 208 A HN 0.488 nan 8.150 nan 0.000 0.449 209 Y N -0.731 119.543 120.300 -0.043 0.000 2.748 209 Y HA 0.295 4.900 4.550 0.092 0.000 0.359 209 Y C -1.818 174.063 175.900 -0.031 0.000 1.030 209 Y CA -2.095 55.985 58.100 -0.033 0.000 1.169 209 Y CB 1.063 39.539 38.460 0.026 0.000 1.127 209 Y HN 0.182 nan 8.280 nan 0.000 0.644 210 P HA -0.173 nan 4.420 nan 0.000 0.221 210 P C 0.813 178.134 177.300 0.035 0.000 1.145 210 P CA 1.539 64.648 63.100 0.016 0.000 0.795 210 P CB 0.550 32.232 31.700 -0.030 0.000 0.775 211 D N -0.929 119.503 120.400 0.053 0.000 2.369 211 D HA -0.010 4.790 4.640 0.266 0.000 0.211 211 D C 0.548 176.883 176.300 0.058 0.000 1.077 211 D CA -0.208 53.819 54.000 0.045 0.000 0.842 211 D CB 0.028 40.848 40.800 0.033 0.000 0.947 211 D HN 0.120 nan 8.370 nan 0.000 0.509 212 E N 0.478 120.730 120.200 0.088 0.000 2.338 212 E HA 0.039 4.549 4.350 0.266 0.000 0.272 212 E C -0.522 176.098 176.600 0.034 0.000 1.029 212 E CA -0.428 56.006 56.400 0.057 0.000 0.872 212 E CB 0.491 30.224 29.700 0.056 0.000 1.015 212 E HN 0.122 nan 8.360 nan 0.000 0.417 213 N N 4.736 123.445 118.700 0.015 0.000 2.430 213 N HA 0.090 4.990 4.740 0.266 0.000 0.265 213 N C -1.899 173.612 175.510 0.002 0.000 1.100 213 N CA -1.555 51.500 53.050 0.010 0.000 0.961 213 N CB 1.045 39.535 38.487 0.006 0.000 1.075 213 N HN 0.345 nan 8.380 nan 0.000 0.478 214 P HA -0.167 nan 4.420 nan 0.000 0.220 214 P C 1.183 178.480 177.300 -0.005 0.000 1.144 214 P CA 0.512 63.613 63.100 0.001 0.000 0.800 214 P CB 0.204 31.908 31.700 0.008 0.000 0.772 215 L N -0.281 120.940 121.223 -0.004 0.000 2.187 215 L HA -0.171 4.329 4.340 0.266 0.000 0.213 215 L C 1.496 178.361 176.870 -0.009 0.000 1.100 215 L CA 1.821 56.658 54.840 -0.005 0.000 0.765 215 L CB -1.334 40.723 42.059 -0.002 0.000 0.904 215 L HN -0.016 nan 8.230 nan 0.000 0.437 216 N N -0.930 117.762 118.700 -0.014 0.000 2.443 216 N HA -0.094 4.806 4.740 0.266 0.000 0.184 216 N C -0.173 175.323 175.510 -0.024 0.000 1.037 216 N CA 0.445 53.483 53.050 -0.020 0.000 0.896 216 N CB -0.142 38.327 38.487 -0.030 0.000 0.959 216 N HN 0.563 nan 8.380 nan 0.000 0.442 217 N N 0.627 119.314 118.700 -0.023 0.000 2.370 217 N HA 0.313 5.212 4.740 0.266 0.000 0.303 217 N C -2.759 172.745 175.510 -0.010 0.000 1.103 217 N CA -1.706 51.331 53.050 -0.022 0.000 0.848 217 N CB 1.797 40.268 38.487 -0.026 0.000 1.235 217 N HN -0.084 nan 8.380 nan 0.000 0.496 218 P HA 0.103 nan 4.420 nan 0.000 0.274 218 P C -0.903 176.394 177.300 -0.004 0.000 1.231 218 P CA -0.317 62.782 63.100 -0.001 0.000 0.790 218 P CB 0.588 32.292 31.700 0.007 0.000 0.951 219 A N 3.986 126.802 122.820 -0.007 0.000 2.498 219 A HA 0.234 4.714 4.320 0.266 0.000 0.239 219 A C -1.139 176.430 177.584 -0.025 0.000 1.068 219 A CA -0.886 51.142 52.037 -0.015 0.000 0.766 219 A CB -1.032 17.959 19.000 -0.015 0.000 1.003 219 A HN 0.427 nan 8.150 nan 0.000 0.497 220 P HA -0.192 nan 4.420 nan 0.000 0.220 220 P C 1.022 178.263 177.300 -0.098 0.000 1.148 220 P CA 1.483 64.539 63.100 -0.073 0.000 0.803 220 P CB 0.040 31.685 31.700 -0.092 0.000 0.782 221 E N -0.008 120.147 120.200 -0.075 0.000 2.338 221 E HA -0.159 4.350 4.350 0.266 0.000 0.197 221 E C 0.660 177.239 176.600 -0.035 0.000 1.007 221 E CA 0.922 57.280 56.400 -0.070 0.000 0.849 221 E CB -0.859 28.813 29.700 -0.047 0.000 0.774 221 E HN 0.266 nan 8.360 nan 0.000 0.506 222 D N 1.416 121.806 120.400 -0.018 0.000 2.349 222 D HA 0.132 4.932 4.640 0.266 0.000 0.215 222 D C 1.330 177.650 176.300 0.033 0.000 1.016 222 D CA 0.162 54.168 54.000 0.011 0.000 0.870 222 D CB 0.215 41.023 40.800 0.013 0.000 0.917 222 D HN 0.442 nan 8.370 nan 0.000 0.524 226 V N -0.323 119.622 119.914 0.051 0.000 2.515 226 V HA -0.205 4.075 4.120 0.266 0.000 0.250 226 V C 1.968 177.921 176.094 -0.236 0.000 1.058 226 V CA 1.753 63.736 62.300 -0.528 0.000 1.064 226 V CB -0.468 30.776 31.823 -0.964 0.000 0.675 226 V HN 0.248 nan 8.190 nan 0.000 0.461 227 Y N -0.163 120.112 120.300 -0.041 0.000 2.181 227 Y HA -0.152 4.556 4.550 0.263 0.000 0.288 227 Y C 2.209 178.231 175.900 0.203 0.000 1.146 227 Y CA 1.982 60.124 58.100 0.070 0.000 1.164 227 Y CB -0.291 38.191 38.460 0.036 0.000 0.982 227 Y HN 0.202 nan 8.280 nan 0.000 0.515 228 L N -2.017 119.416 121.223 0.349 0.000 2.072 228 L HA -0.201 4.298 4.340 0.266 0.000 0.205 228 L C 2.253 179.200 176.870 0.127 0.000 1.079 228 L CA 1.100 56.117 54.840 0.295 0.000 0.752 228 L CB -0.725 41.478 42.059 0.240 0.000 0.906 228 L HN 0.209 nan 8.230 nan 0.000 0.436 229 Y N 1.045 121.234 120.300 -0.185 0.000 2.081 229 Y HA -0.201 4.508 4.550 0.266 0.000 0.280 229 Y C 1.430 177.100 175.900 -0.382 0.000 1.163 229 Y CA 0.930 58.608 58.100 -0.702 0.000 1.135 229 Y CB -0.373 37.638 38.460 -0.748 0.000 0.970 229 Y HN -0.096 nan 8.280 nan 0.000 0.498 233 P HA 0.043 nan 4.420 nan 0.000 0.226 233 P C 0.577 177.822 177.300 -0.092 0.000 1.153 233 P CA 0.837 63.885 63.100 -0.088 0.000 0.777 233 P CB 0.283 31.958 31.700 -0.042 0.000 0.794 234 D N 0.048 120.405 120.400 -0.072 0.000 2.310 234 D HA -0.064 4.736 4.640 0.266 0.000 0.212 234 D C 1.564 177.729 176.300 -0.226 0.000 0.965 234 D CA 1.166 55.153 54.000 -0.022 0.000 0.879 234 D CB -0.141 40.800 40.800 0.233 0.000 0.921 234 D HN 0.320 nan 8.370 nan 0.000 0.510 235 S N -0.647 114.730 115.700 -0.537 0.000 2.572 235 S HA 0.066 4.696 4.470 0.266 0.000 0.228 235 S C 0.748 175.168 174.600 -0.301 0.000 0.963 235 S CA -0.482 57.319 58.200 -0.667 0.000 0.939 235 S CB -0.002 62.513 63.200 -1.142 0.000 0.804 235 S HN -0.158 nan 8.310 nan 0.000 0.480 236 T N 2.639 117.079 114.554 -0.190 0.000 2.934 236 T HA 0.436 4.946 4.350 0.266 0.000 0.306 236 T C 1.421 176.074 174.700 -0.079 0.000 1.042 236 T CA 1.090 63.119 62.100 -0.118 0.000 1.145 236 T CB 0.305 69.124 68.868 -0.082 0.000 0.982 236 T HN 0.956 nan 8.240 nan 0.000 0.544 237 G N 2.631 111.392 108.800 -0.065 0.000 2.176 237 G HA2 -0.202 3.918 3.960 0.266 0.000 0.253 237 G HA3 -0.202 3.918 3.960 0.266 0.000 0.253 237 G C 0.165 175.049 174.900 -0.026 0.000 0.979 237 G CA -0.494 44.585 45.100 -0.036 0.000 0.641 237 G HN 0.645 nan 8.290 nan 0.000 0.530 238 I N 1.791 122.335 120.570 -0.043 0.000 2.297 238 I HA 0.394 4.723 4.170 0.266 0.000 0.291 238 I C 0.192 176.290 176.117 -0.032 0.000 1.033 238 I CA -0.493 60.798 61.300 -0.016 0.000 1.253 238 I CB 0.693 38.693 38.000 -0.001 0.000 1.396 238 I HN 0.331 nan 8.210 nan 0.000 0.476 239 N N 3.864 122.557 118.700 -0.012 0.000 2.324 239 N HA 0.367 5.267 4.740 0.266 0.000 0.285 239 N C 0.485 175.993 175.510 -0.003 0.000 1.076 239 N CA 0.190 53.233 53.050 -0.012 0.000 0.864 239 N CB 2.244 40.723 38.487 -0.014 0.000 1.632 239 N HN 0.750 nan 8.380 nan 0.000 0.478 240 G N 1.312 110.112 108.800 0.001 0.000 2.148 240 G HA2 -0.221 3.898 3.960 0.266 0.000 0.254 240 G HA3 -0.221 3.898 3.960 0.266 0.000 0.254 240 G C -0.439 174.452 174.900 -0.014 0.000 0.981 240 G CA 0.054 45.150 45.100 -0.007 0.000 0.670 240 G HN 0.547 nan 8.290 nan 0.000 0.528 241 Q N -0.248 119.548 119.800 -0.006 0.000 2.230 241 Q HA 0.708 5.208 4.340 0.266 0.000 0.253 241 Q C 0.168 176.155 176.000 -0.022 0.000 0.919 241 Q CA 0.078 55.877 55.803 -0.006 0.000 0.908 241 Q CB 1.795 30.544 28.738 0.019 0.000 1.245 241 Q HN 0.865 nan 8.270 nan 0.000 0.437 242 A N 4.072 126.872 122.820 -0.032 0.000 2.341 242 A HA 0.554 5.033 4.320 0.266 0.000 0.326 242 A C -0.381 177.181 177.584 -0.038 0.000 1.402 242 A CA -0.448 51.557 52.037 -0.052 0.000 0.957 242 A CB -0.027 18.927 19.000 -0.078 0.000 1.151 242 A HN 0.650 nan 8.150 nan 0.000 0.533 243 L N 1.907 123.100 121.223 -0.051 0.000 2.358 243 L HA 0.497 4.996 4.340 0.266 0.000 0.268 243 L C -0.240 176.598 176.870 -0.054 0.000 1.032 243 L CA -1.067 53.750 54.840 -0.039 0.000 0.805 243 L CB 1.365 43.361 42.059 -0.104 0.000 1.253 243 L HN 0.573 nan 8.230 nan 0.000 0.452 244 N N 0.164 118.867 118.700 0.006 0.000 2.321 244 N HA 0.336 5.235 4.740 0.266 0.000 0.299 244 N C 0.385 175.922 175.510 0.045 0.000 1.048 244 N CA -0.338 52.724 53.050 0.019 0.000 0.836 244 N CB 2.122 40.641 38.487 0.053 0.000 1.269 244 N HN 0.696 nan 8.380 nan 0.000 0.486 245 A N 1.919 124.753 122.820 0.023 0.000 1.969 245 A HA -0.092 4.388 4.320 0.266 0.000 0.218 245 A C 0.734 178.410 177.584 0.154 0.000 1.169 245 A CA 1.376 53.467 52.037 0.090 0.000 0.635 245 A CB 0.029 19.126 19.000 0.162 0.000 0.810 245 A HN 0.726 nan 8.150 nan 0.000 0.445 246 Q N 0.000 119.868 119.800 0.114 0.000 2.315 246 Q HA 0.000 4.500 4.340 0.266 0.000 0.214 246 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 246 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481