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 2uzh_1_C DATA FIRST_RESID 3 DATA SEQUENCE LPRVGLGTDV HPIEAGRPCR LLCLEFDDAD GCAGHSDGDV AAHALCDALL DATA SEQUENCE SAAGLGDLGT IFGTDRPQWR GASGADMIRH VRGLVENAGF VIGNATVQVI DATA SEQUENCE GNRPKVGPRR EEAQQVLSEL VGAPVSVSAT TTDGLGLTGR GEGLAAIATA DATA SEQUENCE LVAAE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.898 176.870 0.047 0.000 1.165 3 L CA 0.000 54.860 54.840 0.034 0.000 0.813 3 L CB 0.000 42.075 42.059 0.027 0.000 0.961 4 P HA 0.448 nan 4.420 nan 0.000 0.272 4 P C -1.150 176.165 177.300 0.026 0.000 1.240 4 P CA -0.448 62.678 63.100 0.044 0.000 0.791 4 P CB 0.714 32.431 31.700 0.029 0.000 0.978 5 R N 0.071 120.574 120.500 0.006 0.000 2.599 5 R HA 0.571 4.911 4.340 0.000 0.000 0.295 5 R C -0.721 175.543 176.300 -0.061 0.000 0.963 5 R CA -0.995 55.085 56.100 -0.034 0.000 0.883 5 R CB 2.065 32.317 30.300 -0.081 0.000 1.171 5 R HN 0.210 nan 8.270 nan 0.000 0.450 6 V N 1.431 121.315 119.914 -0.050 0.000 2.713 6 V HA 0.759 4.879 4.120 0.000 0.000 0.307 6 V C 0.488 176.545 176.094 -0.061 0.000 1.052 6 V CA -0.443 61.828 62.300 -0.049 0.000 0.967 6 V CB 1.917 33.723 31.823 -0.029 0.000 1.019 6 V HN 0.975 nan 8.190 nan 0.000 0.459 7 G N 2.250 111.015 108.800 -0.058 0.000 2.672 7 G HA2 0.740 4.700 3.960 0.000 0.000 0.292 7 G HA3 0.740 4.700 3.960 0.000 0.000 0.292 7 G C -2.008 172.869 174.900 -0.038 0.000 1.375 7 G CA -0.589 44.476 45.100 -0.057 0.000 0.890 7 G HN 0.747 nan 8.290 nan 0.000 0.476 8 L N 0.252 121.456 121.223 -0.032 0.000 2.445 8 L HA 0.887 5.227 4.340 0.000 0.000 0.262 8 L C -0.162 176.698 176.870 -0.017 0.000 0.974 8 L CA -0.507 54.320 54.840 -0.022 0.000 0.822 8 L CB 2.337 44.384 42.059 -0.019 0.000 1.339 8 L HN 0.925 nan 8.230 nan 0.000 0.409 9 G N 0.865 109.659 108.800 -0.010 0.000 2.682 9 G HA2 0.618 4.578 3.960 0.000 0.000 0.300 9 G HA3 0.618 4.578 3.960 0.000 0.000 0.300 9 G C -1.195 173.702 174.900 -0.005 0.000 1.391 9 G CA -0.096 45.002 45.100 -0.004 0.000 0.990 9 G HN 0.665 nan 8.290 nan 0.000 0.501 10 T N -1.229 113.320 114.554 -0.009 0.000 2.906 10 T HA 0.753 5.103 4.350 0.000 0.000 0.295 10 T C -1.554 173.132 174.700 -0.024 0.000 1.061 10 T CA -0.758 61.331 62.100 -0.019 0.000 1.000 10 T CB 2.751 71.602 68.868 -0.028 0.000 1.103 10 T HN 0.503 nan 8.240 nan 0.000 0.486 11 D N -0.033 120.340 120.400 -0.046 0.000 2.736 11 D HA 0.616 5.256 4.640 0.000 0.000 0.223 11 D C -1.656 174.542 176.300 -0.169 0.000 1.231 11 D CA -0.401 53.544 54.000 -0.092 0.000 0.818 11 D CB 2.373 43.168 40.800 -0.009 0.000 1.587 11 D HN 0.625 nan 8.370 nan 0.000 0.463 12 V N 3.373 123.086 119.914 -0.335 0.000 2.668 12 V HA 0.479 4.599 4.120 0.000 0.000 0.304 12 V C -1.037 174.723 176.094 -0.557 0.000 1.071 12 V CA -0.723 61.397 62.300 -0.300 0.000 0.894 12 V CB 1.959 33.679 31.823 -0.173 0.000 1.008 12 V HN 0.616 nan 8.190 nan 0.000 0.425 13 H N 3.981 123.042 119.070 -0.016 0.000 2.768 13 H HA 0.529 5.085 4.556 0.000 0.000 0.371 13 H C -2.726 172.591 175.328 -0.019 0.000 1.151 13 H CA -1.902 54.139 56.048 -0.011 0.000 1.165 13 H CB 3.026 32.781 29.762 -0.012 0.000 1.722 13 H HN 0.364 nan 8.280 nan 0.000 0.543 14 P HA 0.170 nan 4.420 nan 0.000 0.275 14 P C 0.309 177.636 177.300 0.044 0.000 1.228 14 P CA -0.336 62.800 63.100 0.060 0.000 0.786 14 P CB 1.096 32.826 31.700 0.049 0.000 0.927 15 I N 1.655 122.236 120.570 0.017 0.000 2.598 15 I HA -0.010 4.160 4.170 0.000 0.000 0.284 15 I C 1.282 177.401 176.117 0.003 0.000 1.140 15 I CA 0.507 61.808 61.300 0.002 0.000 1.420 15 I CB 0.006 38.000 38.000 -0.010 0.000 1.387 15 I HN 0.383 nan 8.210 nan 0.000 0.553 16 E N 6.813 127.011 120.200 -0.003 0.000 2.113 16 E HA 0.508 4.858 4.350 0.000 0.000 0.273 16 E C -0.600 175.997 176.600 -0.004 0.000 0.924 16 E CA -0.971 55.427 56.400 -0.003 0.000 0.764 16 E CB 1.226 30.921 29.700 -0.008 0.000 1.104 16 E HN 0.706 nan 8.360 nan 0.000 0.406 17 A N 3.350 126.168 122.820 -0.002 0.000 2.548 17 A HA 0.401 4.721 4.320 0.000 0.000 0.247 17 A C 1.284 178.867 177.584 -0.001 0.000 1.067 17 A CA 0.854 52.890 52.037 -0.002 0.000 0.757 17 A CB -0.368 18.632 19.000 -0.001 0.000 0.996 17 A HN 1.123 nan 8.150 nan 0.000 0.504 18 G N 1.883 110.683 108.800 -0.000 0.000 2.268 18 G HA2 -0.248 3.712 3.960 0.000 0.000 0.240 18 G HA3 -0.248 3.712 3.960 0.000 0.000 0.240 18 G C 0.641 175.541 174.900 0.001 0.000 1.010 18 G CA 0.387 45.487 45.100 0.001 0.000 0.618 18 G HN 0.901 nan 8.290 nan 0.000 0.516 19 R N 1.978 122.477 120.500 -0.002 0.000 2.570 19 R HA 0.275 4.615 4.340 0.000 0.000 0.277 19 R C -2.014 174.288 176.300 0.003 0.000 1.039 19 R CA -0.750 55.347 56.100 -0.004 0.000 1.065 19 R CB 0.284 30.577 30.300 -0.012 0.000 0.964 19 R HN 0.200 nan 8.270 nan 0.000 0.428 20 P HA -0.066 nan 4.420 nan 0.000 0.268 20 P C -0.176 177.139 177.300 0.025 0.000 1.204 20 P CA -0.108 63.003 63.100 0.018 0.000 0.768 20 P CB 0.496 32.204 31.700 0.014 0.000 0.842 21 C N 6.029 125.360 119.300 0.052 0.000 2.345 21 C HA 0.275 4.735 4.460 0.000 0.000 0.349 21 C C 0.548 175.609 174.990 0.118 0.000 1.130 21 C CA -0.413 58.643 59.018 0.064 0.000 1.574 21 C CB -2.087 25.699 27.740 0.076 0.000 2.108 21 C HN 0.392 nan 8.230 nan 0.000 0.516 22 R N 4.338 124.877 120.500 0.065 0.000 2.207 22 R HA 0.713 5.053 4.340 0.000 0.000 0.334 22 R C -0.723 175.615 176.300 0.063 0.000 1.013 22 R CA 0.112 56.258 56.100 0.077 0.000 0.858 22 R CB 0.710 31.027 30.300 0.028 0.000 1.094 22 R HN 0.778 nan 8.270 nan 0.000 0.457 23 L N 4.772 126.088 121.223 0.155 0.000 2.543 23 L HA 0.310 4.650 4.340 0.000 0.000 0.265 23 L C -0.535 176.459 176.870 0.206 0.000 0.945 23 L CA -0.724 54.178 54.840 0.104 0.000 0.869 23 L CB 1.373 43.405 42.059 -0.046 0.000 1.294 23 L HN 0.710 nan 8.230 nan 0.000 0.405 24 L N 4.213 125.496 121.223 0.099 0.000 3.843 24 L HA -0.301 4.039 4.340 0.000 0.000 0.411 24 L C 0.830 177.758 176.870 0.096 0.000 1.205 24 L CA 0.474 55.376 54.840 0.104 0.000 0.945 24 L CB -1.822 40.329 42.059 0.153 0.000 1.929 24 L HN 0.943 nan 8.230 nan 0.000 0.934 25 C N -1.571 117.775 119.300 0.075 0.000 4.297 25 C HA -0.213 4.248 4.460 0.000 0.000 0.290 25 C C 1.028 176.041 174.990 0.039 0.000 1.444 25 C CA 1.001 60.051 59.018 0.053 0.000 1.982 25 C CB -2.643 25.123 27.740 0.043 0.000 1.276 25 C HN 0.517 nan 8.230 nan 0.000 0.797 26 L N -0.349 120.913 121.223 0.064 0.000 2.303 26 L HA 0.686 5.026 4.340 0.000 0.000 0.266 26 L C -0.002 176.868 176.870 0.001 0.000 1.011 26 L CA -0.388 54.428 54.840 -0.040 0.000 0.818 26 L CB 1.206 43.135 42.059 -0.216 0.000 1.326 26 L HN 0.172 nan 8.230 nan 0.000 0.435 27 E N 0.827 120.965 120.200 -0.103 0.000 2.113 27 E HA 0.363 4.713 4.350 0.000 0.000 0.273 27 E C -1.673 174.862 176.600 -0.107 0.000 0.924 27 E CA -0.248 56.139 56.400 -0.022 0.000 0.764 27 E CB 0.722 30.408 29.700 -0.024 0.000 1.104 27 E HN 0.238 nan 8.360 nan 0.000 0.406 28 F N 4.079 124.022 119.950 -0.011 0.000 2.334 28 F HA 0.281 4.808 4.527 0.000 0.000 0.367 28 F C 0.295 176.089 175.800 -0.009 0.000 1.115 28 F CA -0.672 57.322 58.000 -0.010 0.000 1.116 28 F CB 0.736 39.730 39.000 -0.011 0.000 1.230 28 F HN 0.383 nan 8.300 nan 0.000 0.484 29 D N 2.750 123.214 120.400 0.106 0.000 2.360 29 D HA 0.042 4.683 4.640 0.000 0.000 0.242 29 D C 0.254 176.608 176.300 0.090 0.000 1.184 29 D CA 0.426 54.469 54.000 0.072 0.000 0.930 29 D CB 0.631 41.448 40.800 0.028 0.000 1.161 29 D HN 0.517 nan 8.370 nan 0.000 0.447 30 D N -1.016 119.420 120.400 0.060 0.000 2.907 30 D HA -0.126 4.514 4.640 0.000 0.000 0.226 30 D C -0.798 175.533 176.300 0.052 0.000 1.141 30 D CA 1.134 55.164 54.000 0.050 0.000 0.779 30 D CB -1.026 39.804 40.800 0.050 0.000 1.095 30 D HN 0.569 nan 8.370 nan 0.000 0.430 31 A N -0.006 122.845 122.820 0.051 0.000 2.599 31 A HA 0.507 4.827 4.320 0.000 0.000 0.294 31 A C -1.275 176.321 177.584 0.020 0.000 1.055 31 A CA -0.864 51.190 52.037 0.027 0.000 0.683 31 A CB 1.472 20.483 19.000 0.019 0.000 1.278 31 A HN -0.057 nan 8.150 nan 0.000 0.412 32 D N 0.418 120.817 120.400 -0.002 0.000 2.193 32 D HA 0.557 5.198 4.640 0.000 0.000 0.249 32 D C 0.422 176.708 176.300 -0.024 0.000 1.034 32 D CA 1.004 55.001 54.000 -0.006 0.000 0.902 32 D CB 1.706 42.501 40.800 -0.008 0.000 1.182 32 D HN 1.774 nan 8.370 nan 0.000 0.436 33 G N 0.849 109.635 108.800 -0.024 0.000 2.662 33 G HA2 -0.122 3.838 3.960 0.000 0.000 0.558 33 G HA3 -0.122 3.838 3.960 0.000 0.000 0.558 33 G C -0.359 174.528 174.900 -0.022 0.000 1.081 33 G CA -0.932 44.159 45.100 -0.015 0.000 1.261 33 G HN 0.590 nan 8.290 nan 0.000 0.559 34 C N 1.793 121.075 119.300 -0.031 0.000 2.401 34 C HA 0.841 5.301 4.460 0.000 0.000 0.365 34 C C 1.459 176.415 174.990 -0.055 0.000 1.250 34 C CA 0.389 59.394 59.018 -0.023 0.000 2.131 34 C CB 0.653 28.390 27.740 -0.004 0.000 2.445 34 C HN 1.541 nan 8.230 nan 0.000 0.550 35 A N 2.648 125.440 122.820 -0.047 0.000 2.445 35 A HA 0.672 4.992 4.320 0.000 0.000 0.242 35 A C 0.528 177.985 177.584 -0.213 0.000 1.075 35 A CA 0.614 52.604 52.037 -0.078 0.000 0.777 35 A CB -0.167 18.818 19.000 -0.024 0.000 1.013 35 A HN 1.710 nan 8.150 nan 0.000 0.493 36 G N -0.583 108.129 108.800 -0.146 0.000 2.339 36 G HA2 0.314 4.274 3.960 0.000 0.000 0.302 36 G HA3 0.314 4.274 3.960 0.000 0.000 0.302 36 G C -0.032 174.858 174.900 -0.017 0.000 1.425 36 G CA 0.200 45.210 45.100 -0.150 0.000 0.899 36 G HN 1.065 nan 8.290 nan 0.000 0.619 37 H N 0.214 119.248 119.070 -0.061 0.000 2.387 37 H HA 0.142 4.698 4.556 0.000 0.000 0.299 37 H C 1.979 177.302 175.328 -0.007 0.000 1.090 37 H CA 2.643 58.680 56.048 -0.019 0.000 1.332 37 H CB 0.095 29.855 29.762 -0.003 0.000 1.386 37 H HN 0.491 nan 8.280 nan 0.000 0.516 38 S N -0.688 115.014 115.700 0.002 0.000 2.625 38 S HA -0.039 4.431 4.470 0.000 0.000 0.262 38 S C 1.069 175.651 174.600 -0.030 0.000 1.223 38 S CA -0.038 58.153 58.200 -0.015 0.000 0.993 38 S CB 0.248 63.508 63.200 0.099 0.000 1.051 38 S HN 0.703 nan 8.310 nan 0.000 0.562 39 D N -0.539 119.857 120.400 -0.006 0.000 2.378 39 D HA 0.114 4.754 4.640 0.000 0.000 0.227 39 D C 1.032 177.298 176.300 -0.056 0.000 1.012 39 D CA 0.890 54.874 54.000 -0.027 0.000 0.905 39 D CB -0.925 39.868 40.800 -0.011 0.000 0.895 39 D HN 0.821 nan 8.370 nan 0.000 0.532 40 G N 0.661 109.413 108.800 -0.079 0.000 2.160 40 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 40 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 40 G C -0.172 174.576 174.900 -0.253 0.000 1.008 40 G CA 0.114 45.111 45.100 -0.172 0.000 0.724 40 G HN 0.537 nan 8.290 nan 0.000 0.514 41 D N 0.417 120.603 120.400 -0.357 0.000 2.398 41 D HA 0.312 4.952 4.640 0.000 0.000 0.250 41 D C 1.526 177.509 176.300 -0.529 0.000 1.287 41 D CA 0.366 54.173 54.000 -0.321 0.000 0.992 41 D CB 0.901 41.604 40.800 -0.162 0.000 1.071 41 D HN 0.082 nan 8.370 nan 0.000 0.514 42 V N 4.557 124.302 119.914 -0.282 0.000 2.407 42 V HA -0.253 3.867 4.120 0.000 0.000 0.248 42 V C 2.109 178.145 176.094 -0.098 0.000 1.055 42 V CA 2.418 64.618 62.300 -0.166 0.000 1.049 42 V CB -0.240 31.544 31.823 -0.066 0.000 0.662 42 V HN 0.659 nan 8.190 nan 0.000 0.455 43 A N -0.538 122.235 122.820 -0.079 0.000 1.929 43 A HA 0.021 4.341 4.320 0.000 0.000 0.216 43 A C 2.392 179.979 177.584 0.006 0.000 1.176 43 A CA 1.820 53.842 52.037 -0.026 0.000 0.628 43 A CB -0.820 18.171 19.000 -0.014 0.000 0.816 43 A HN 0.711 nan 8.150 nan 0.000 0.444 44 A N -0.510 122.308 122.820 -0.003 0.000 1.902 44 A HA -0.178 4.142 4.320 0.000 0.000 0.217 44 A C 1.933 179.610 177.584 0.155 0.000 1.181 44 A CA 1.605 53.681 52.037 0.065 0.000 0.623 44 A CB -1.048 17.994 19.000 0.070 0.000 0.818 44 A HN 0.764 nan 8.150 nan 0.000 0.443 45 H N -0.725 118.343 119.070 -0.005 0.000 2.321 45 H HA -0.051 4.505 4.556 0.000 0.000 0.300 45 H C 2.593 177.924 175.328 0.005 0.000 1.087 45 H CA 0.712 56.757 56.048 -0.005 0.000 1.319 45 H CB -0.037 29.739 29.762 0.024 0.000 1.379 45 H HN 0.565 nan 8.280 nan 0.000 0.501 46 A N 1.354 124.251 122.820 0.128 0.000 1.883 46 A HA -0.156 4.164 4.320 0.000 0.000 0.217 46 A C 2.462 180.074 177.584 0.046 0.000 1.186 46 A CA 1.207 53.279 52.037 0.058 0.000 0.624 46 A CB -0.862 18.152 19.000 0.023 0.000 0.822 46 A HN 0.270 nan 8.150 nan 0.000 0.444 47 L N -0.843 120.410 121.223 0.049 0.000 2.012 47 L HA -0.282 4.058 4.340 0.000 0.000 0.210 47 L C 2.809 179.706 176.870 0.046 0.000 1.073 47 L CA 1.530 56.394 54.840 0.041 0.000 0.748 47 L CB -0.646 41.439 42.059 0.043 0.000 0.891 47 L HN 0.528 nan 8.230 nan 0.000 0.431 48 C N -0.313 119.029 119.300 0.070 0.000 2.413 48 C HA -0.200 4.260 4.460 0.000 0.000 0.276 48 C C 2.449 177.473 174.990 0.057 0.000 1.236 48 C CA 0.797 59.864 59.018 0.082 0.000 1.735 48 C CB -0.813 26.998 27.740 0.119 0.000 2.031 48 C HN 0.547 nan 8.230 nan 0.000 0.474 49 D N 0.519 120.949 120.400 0.050 0.000 2.123 49 D HA -0.092 4.548 4.640 0.000 0.000 0.196 49 D C 2.262 178.563 176.300 0.002 0.000 0.992 49 D CA 1.703 55.718 54.000 0.025 0.000 0.833 49 D CB -0.419 40.396 40.800 0.024 0.000 0.954 49 D HN 0.490 nan 8.370 nan 0.000 0.455 50 A N 0.142 122.963 122.820 0.001 0.000 1.902 50 A HA -0.120 4.200 4.320 0.000 0.000 0.217 50 A C 2.387 179.950 177.584 -0.036 0.000 1.181 50 A CA 0.970 52.997 52.037 -0.017 0.000 0.623 50 A CB -0.729 18.265 19.000 -0.010 0.000 0.818 50 A HN 0.236 nan 8.150 nan 0.000 0.443 51 L N -0.716 120.491 121.223 -0.027 0.000 2.027 51 L HA -0.152 4.188 4.340 0.000 0.000 0.206 51 L C 2.561 179.383 176.870 -0.080 0.000 1.074 51 L CA 1.045 55.855 54.840 -0.050 0.000 0.745 51 L CB -0.540 41.509 42.059 -0.017 0.000 0.898 51 L HN 0.352 nan 8.230 nan 0.000 0.433 52 L N -0.488 120.706 121.223 -0.049 0.000 2.079 52 L HA -0.224 4.116 4.340 0.000 0.000 0.210 52 L C 2.881 179.704 176.870 -0.079 0.000 1.081 52 L CA 1.646 56.451 54.840 -0.058 0.000 0.752 52 L CB -0.620 41.420 42.059 -0.031 0.000 0.896 52 L HN 0.425 nan 8.230 nan 0.000 0.433 53 S N -0.073 115.586 115.700 -0.069 0.000 2.377 53 S HA -0.086 4.384 4.470 0.000 0.000 0.223 53 S C 2.201 176.733 174.600 -0.113 0.000 1.030 53 S CA 0.654 58.810 58.200 -0.073 0.000 0.970 53 S CB -0.277 62.894 63.200 -0.048 0.000 0.830 53 S HN 0.309 nan 8.310 nan 0.000 0.473 54 A N 1.688 124.423 122.820 -0.142 0.000 1.978 54 A HA 0.265 4.585 4.320 0.000 0.000 0.220 54 A C 2.323 179.682 177.584 -0.374 0.000 1.170 54 A CA 1.780 53.693 52.037 -0.207 0.000 0.636 54 A CB -1.196 17.688 19.000 -0.194 0.000 0.810 54 A HN 1.052 nan 8.150 nan 0.000 0.448 55 A N -2.094 120.470 122.820 -0.427 0.000 2.308 55 A HA 0.448 4.768 4.320 0.000 0.000 0.217 55 A C 1.639 179.074 177.584 -0.249 0.000 1.216 55 A CA 1.050 52.674 52.037 -0.689 0.000 0.864 55 A CB -0.775 17.903 19.000 -0.537 0.000 0.902 55 A HN 1.908 nan 8.150 nan 0.000 0.499 56 G N -0.603 108.112 108.800 -0.141 0.000 2.198 56 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 56 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 56 G C 0.372 175.264 174.900 -0.014 0.000 1.042 56 G CA 0.525 45.599 45.100 -0.042 0.000 0.791 56 G HN 0.559 nan 8.290 nan 0.000 0.502 57 L N -0.347 120.856 121.223 -0.033 0.000 2.769 57 L HA 0.527 4.867 4.340 0.000 0.000 0.240 57 L C 1.632 178.481 176.870 -0.035 0.000 1.163 57 L CA 0.357 55.184 54.840 -0.022 0.000 0.962 57 L CB -0.087 41.958 42.059 -0.024 0.000 1.258 57 L HN 1.055 nan 8.230 nan 0.000 0.513 58 G N 1.118 109.899 108.800 -0.032 0.000 2.445 58 G HA2 -0.186 3.775 3.960 0.000 0.000 0.212 58 G HA3 -0.186 3.775 3.960 0.000 0.000 0.212 58 G C -1.319 173.564 174.900 -0.029 0.000 1.217 58 G CA -0.097 44.984 45.100 -0.031 0.000 1.002 58 G HN 0.347 nan 8.290 nan 0.000 0.574 59 D N -1.424 118.961 120.400 -0.025 0.000 2.781 59 D HA 0.622 5.262 4.640 0.000 0.000 0.295 59 D C 1.762 178.063 176.300 0.001 0.000 1.143 59 D CA -0.331 53.664 54.000 -0.008 0.000 1.076 59 D CB 0.035 40.834 40.800 -0.003 0.000 1.444 59 D HN 0.553 nan 8.370 nan 0.000 0.567 60 L N -0.161 121.088 121.223 0.044 0.000 2.043 60 L HA -0.056 4.284 4.340 0.000 0.000 0.212 60 L C 2.453 179.377 176.870 0.090 0.000 1.075 60 L CA 2.120 57.039 54.840 0.132 0.000 0.752 60 L CB -0.835 41.260 42.059 0.060 0.000 0.891 60 L HN 0.696 nan 8.230 nan 0.000 0.432 61 G N -0.839 107.978 108.800 0.028 0.000 2.422 61 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 61 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 61 G C 1.549 176.438 174.900 -0.018 0.000 1.146 61 G CA 1.243 46.349 45.100 0.010 0.000 0.769 61 G HN 0.331 nan 8.290 nan 0.000 0.547 62 T N 1.454 115.986 114.554 -0.036 0.000 2.720 62 T HA -0.098 4.252 4.350 0.000 0.000 0.268 62 T C 2.231 176.865 174.700 -0.110 0.000 1.037 62 T CA 1.077 63.143 62.100 -0.056 0.000 1.144 62 T CB -0.008 68.828 68.868 -0.054 0.000 0.864 62 T HN 0.119 nan 8.240 nan 0.000 0.444 63 I N -0.380 120.060 120.570 -0.217 0.000 2.429 63 I HA 0.166 4.336 4.170 0.000 0.000 0.247 63 I C 1.709 177.459 176.117 -0.611 0.000 1.099 63 I CA 1.042 62.062 61.300 -0.466 0.000 1.422 63 I CB -1.058 36.483 38.000 -0.766 0.000 1.112 63 I HN 0.228 nan 8.210 nan 0.000 0.430 64 F N 0.824 120.613 119.950 -0.269 0.000 2.746 64 F HA 0.446 4.973 4.527 0.000 0.000 0.297 64 F C 1.686 177.402 175.800 -0.139 0.000 1.113 64 F CA 0.396 58.121 58.000 -0.459 0.000 1.367 64 F CB -0.433 38.119 39.000 -0.747 0.000 1.111 64 F HN 0.196 nan 8.300 nan 0.000 0.590 65 G N 0.665 109.493 108.800 0.047 0.000 2.641 65 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 65 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 65 G C -0.341 174.579 174.900 0.034 0.000 1.315 65 G CA -0.284 44.846 45.100 0.051 0.000 0.907 65 G HN 0.141 nan 8.290 nan 0.000 0.572 66 T N 1.016 115.573 114.554 0.004 0.000 2.756 66 T HA 0.527 4.877 4.350 0.000 0.000 0.290 66 T C -0.021 174.598 174.700 -0.135 0.000 0.985 66 T CA 0.597 62.664 62.100 -0.054 0.000 0.955 66 T CB 1.272 70.116 68.868 -0.040 0.000 0.930 66 T HN 0.804 nan 8.240 nan 0.000 0.451 67 D N 1.830 122.019 120.400 -0.351 0.000 2.737 67 D HA -0.166 4.474 4.640 0.000 0.000 0.233 67 D C 0.304 176.389 176.300 -0.359 0.000 1.155 67 D CA 0.787 54.296 54.000 -0.818 0.000 0.667 67 D CB -0.653 39.864 40.800 -0.472 0.000 1.060 67 D HN 0.561 nan 8.370 nan 0.000 0.427 68 R N 0.299 120.774 120.500 -0.042 0.000 2.449 68 R HA 0.077 4.417 4.340 0.000 0.000 0.296 68 R C -1.105 175.352 176.300 0.262 0.000 1.047 68 R CA -1.126 55.070 56.100 0.159 0.000 1.018 68 R CB 0.556 31.036 30.300 0.300 0.000 0.962 68 R HN 0.015 nan 8.270 nan 0.000 0.428 69 P HA -0.289 nan 4.420 nan 0.000 0.217 69 P C 0.903 178.229 177.300 0.044 0.000 1.151 69 P CA 1.586 64.754 63.100 0.114 0.000 0.849 69 P CB 0.112 31.838 31.700 0.044 0.000 0.787 70 Q N -1.797 117.972 119.800 -0.052 0.000 2.364 70 Q HA -0.131 4.210 4.340 0.000 0.000 0.207 70 Q C 0.952 176.698 176.000 -0.424 0.000 0.970 70 Q CA 1.072 56.694 55.803 -0.301 0.000 0.888 70 Q CB -0.849 27.606 28.738 -0.472 0.000 0.951 70 Q HN 0.319 nan 8.270 nan 0.000 0.469 71 W N 0.968 122.328 121.300 0.099 0.000 2.966 71 W HA 0.381 5.041 4.660 0.000 0.000 0.406 71 W C 0.220 176.723 176.519 -0.028 0.000 1.027 71 W CA -1.028 56.358 57.345 0.067 0.000 1.930 71 W CB 0.753 30.286 29.460 0.120 0.000 1.144 71 W HN -0.100 nan 8.180 nan 0.000 0.626 72 R N 0.963 121.486 120.500 0.040 0.000 2.442 72 R HA 0.279 4.619 4.340 0.000 0.000 0.291 72 R C 1.380 177.551 176.300 -0.215 0.000 1.069 72 R CA 1.129 56.993 56.100 -0.393 0.000 1.022 72 R CB 0.549 30.685 30.300 -0.273 0.000 0.976 72 R HN 0.361 nan 8.270 nan 0.000 0.443 73 G N 2.428 111.073 108.800 -0.258 0.000 2.186 73 G HA2 -0.377 3.583 3.960 0.000 0.000 0.266 73 G HA3 -0.377 3.583 3.960 0.000 0.000 0.266 73 G C 0.255 175.129 174.900 -0.044 0.000 0.982 73 G CA 0.528 45.556 45.100 -0.119 0.000 0.670 73 G HN 0.926 nan 8.290 nan 0.000 0.533 74 A N 0.484 123.302 122.820 -0.004 0.000 2.566 74 A HA 0.539 4.859 4.320 0.000 0.000 0.245 74 A C 1.221 178.834 177.584 0.049 0.000 1.056 74 A CA 1.023 53.109 52.037 0.082 0.000 0.757 74 A CB 0.052 19.197 19.000 0.241 0.000 0.979 74 A HN 2.055 nan 8.150 nan 0.000 0.508 75 S N 2.449 118.183 115.700 0.057 0.000 2.589 75 S HA 0.363 4.833 4.470 0.000 0.000 0.265 75 S C 1.448 176.078 174.600 0.050 0.000 1.342 75 S CA -0.146 58.081 58.200 0.046 0.000 1.005 75 S CB 0.946 64.174 63.200 0.046 0.000 0.909 75 S HN 1.313 nan 8.310 nan 0.000 0.555 76 G N 0.795 109.626 108.800 0.051 0.000 2.422 76 G HA2 -0.008 3.953 3.960 0.000 0.000 0.218 76 G HA3 -0.008 3.953 3.960 0.000 0.000 0.218 76 G C 1.579 176.517 174.900 0.063 0.000 1.146 76 G CA 0.747 45.884 45.100 0.062 0.000 0.769 76 G HN 1.124 nan 8.290 nan 0.000 0.547 77 A N 1.447 124.305 122.820 0.064 0.000 1.892 77 A HA -0.157 4.163 4.320 0.000 0.000 0.218 77 A C 2.104 179.754 177.584 0.109 0.000 1.188 77 A CA 2.235 54.318 52.037 0.076 0.000 0.631 77 A CB -0.589 18.449 19.000 0.063 0.000 0.822 77 A HN 0.310 nan 8.150 nan 0.000 0.447 78 D N -0.483 119.993 120.400 0.127 0.000 2.123 78 D HA -0.180 4.460 4.640 0.000 0.000 0.196 78 D C 2.029 178.485 176.300 0.261 0.000 0.992 78 D CA 1.666 55.793 54.000 0.212 0.000 0.833 78 D CB -0.367 40.589 40.800 0.260 0.000 0.954 78 D HN 0.541 nan 8.370 nan 0.000 0.455 79 M N -0.104 119.561 119.600 0.108 0.000 2.099 79 M HA -0.063 4.417 4.480 0.000 0.000 0.262 79 M C 2.385 178.810 176.300 0.208 0.000 1.067 79 M CA 0.962 56.270 55.300 0.013 0.000 1.124 79 M CB -0.095 32.286 32.600 -0.365 0.000 1.353 79 M HN -0.046 nan 8.290 nan 0.000 0.410 80 I N -0.294 120.360 120.570 0.139 0.000 2.226 80 I HA -0.290 3.880 4.170 0.000 0.000 0.245 80 I C 2.522 178.728 176.117 0.149 0.000 1.100 80 I CA 1.362 62.742 61.300 0.133 0.000 1.374 80 I CB -0.357 37.698 38.000 0.093 0.000 1.057 80 I HN 0.250 nan 8.210 nan 0.000 0.413 81 R N -0.562 120.038 120.500 0.167 0.000 2.096 81 R HA -0.215 4.125 4.340 0.000 0.000 0.235 81 R C 2.349 178.764 176.300 0.193 0.000 1.127 81 R CA 1.565 57.759 56.100 0.158 0.000 0.968 81 R CB -0.554 29.840 30.300 0.156 0.000 0.861 81 R HN 0.412 nan 8.270 nan 0.000 0.440 82 H N 0.359 119.542 119.070 0.189 0.000 2.321 82 H HA -0.057 4.499 4.556 0.000 0.000 0.300 82 H C 1.847 177.241 175.328 0.109 0.000 1.087 82 H CA 1.701 57.867 56.048 0.197 0.000 1.319 82 H CB 0.003 29.962 29.762 0.329 0.000 1.379 82 H HN -0.096 nan 8.280 nan 0.000 0.501 83 V N 0.955 120.943 119.914 0.123 0.000 2.427 83 V HA -0.211 3.910 4.120 0.000 0.000 0.248 83 V C 2.647 178.737 176.094 -0.006 0.000 1.051 83 V CA 1.992 64.306 62.300 0.023 0.000 1.048 83 V CB -0.589 31.299 31.823 0.109 0.000 0.666 83 V HN 0.431 nan 8.190 nan 0.000 0.456 84 R N 0.475 120.994 120.500 0.032 0.000 2.083 84 R HA -0.164 4.176 4.340 0.000 0.000 0.237 84 R C 2.339 178.643 176.300 0.006 0.000 1.137 84 R CA 2.002 58.118 56.100 0.028 0.000 0.951 84 R CB -0.802 29.525 30.300 0.046 0.000 0.851 84 R HN 0.518 nan 8.270 nan 0.000 0.434 85 G N 1.200 109.989 108.800 -0.019 0.000 2.418 85 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 85 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 85 G C 1.554 176.414 174.900 -0.068 0.000 1.158 85 G CA 0.732 45.808 45.100 -0.039 0.000 0.771 85 G HN 0.251 nan 8.290 nan 0.000 0.545 86 L N 0.166 121.307 121.223 -0.136 0.000 2.017 86 L HA -0.106 4.234 4.340 0.000 0.000 0.208 86 L C 3.022 179.887 176.870 -0.008 0.000 1.073 86 L CA 0.590 55.364 54.840 -0.110 0.000 0.745 86 L CB -0.617 41.335 42.059 -0.178 0.000 0.894 86 L HN 0.095 nan 8.230 nan 0.000 0.432 87 V N -0.009 119.915 119.914 0.016 0.000 2.255 87 V HA -0.289 3.831 4.120 0.000 0.000 0.247 87 V C 2.399 178.593 176.094 0.166 0.000 1.051 87 V CA 1.985 64.348 62.300 0.104 0.000 1.018 87 V CB -0.539 31.315 31.823 0.052 0.000 0.641 87 V HN 0.476 nan 8.190 nan 0.000 0.445 88 E N 0.159 120.410 120.200 0.086 0.000 2.072 88 E HA -0.247 4.103 4.350 0.000 0.000 0.191 88 E C 2.087 178.703 176.600 0.027 0.000 0.985 88 E CA 1.399 57.837 56.400 0.064 0.000 0.801 88 E CB -0.308 29.416 29.700 0.040 0.000 0.750 88 E HN 0.607 nan 8.360 nan 0.000 0.452 89 N N 0.922 119.630 118.700 0.013 0.000 2.223 89 N HA -0.140 4.600 4.740 0.000 0.000 0.185 89 N C 1.480 176.980 175.510 -0.017 0.000 1.016 89 N CA 1.256 54.301 53.050 -0.007 0.000 0.863 89 N CB -0.051 38.428 38.487 -0.014 0.000 0.983 89 N HN 0.123 nan 8.380 nan 0.000 0.429 90 A N -1.055 121.775 122.820 0.017 0.000 2.235 90 A HA 0.342 4.662 4.320 0.000 0.000 0.208 90 A C 1.455 178.909 177.584 -0.217 0.000 1.172 90 A CA 0.821 52.855 52.037 -0.004 0.000 0.786 90 A CB -0.693 18.408 19.000 0.168 0.000 0.804 90 A HN 0.504 nan 8.150 nan 0.000 0.479 91 G N -2.479 106.199 108.800 -0.203 0.000 2.144 91 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 91 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 91 G C -0.135 174.513 174.900 -0.421 0.000 0.988 91 G CA -0.039 44.864 45.100 -0.328 0.000 0.659 91 G HN 0.306 nan 8.290 nan 0.000 0.522 92 F N -0.060 119.884 119.950 -0.010 0.000 2.425 92 F HA 0.692 5.219 4.527 0.000 0.000 0.331 92 F C 0.650 176.447 175.800 -0.005 0.000 1.085 92 F CA -1.114 56.882 58.000 -0.007 0.000 1.028 92 F CB 1.992 40.987 39.000 -0.008 0.000 1.177 92 F HN -0.047 nan 8.300 nan 0.000 0.487 93 V N 4.163 124.200 119.914 0.205 0.000 2.394 93 V HA 0.315 4.435 4.120 0.000 0.000 0.282 93 V C 0.167 176.327 176.094 0.110 0.000 1.031 93 V CA -0.811 61.559 62.300 0.116 0.000 0.881 93 V CB 1.410 33.277 31.823 0.074 0.000 0.982 93 V HN 0.487 nan 8.190 nan 0.000 0.451 94 I N 4.386 125.000 120.570 0.074 0.000 2.396 94 I HA 0.246 4.416 4.170 0.000 0.000 0.289 94 I C 1.498 177.635 176.117 0.033 0.000 1.056 94 I CA 0.330 61.656 61.300 0.043 0.000 1.365 94 I CB 1.057 39.076 38.000 0.031 0.000 1.407 94 I HN 0.760 nan 8.210 nan 0.000 0.509 95 G N 6.265 115.080 108.800 0.025 0.000 2.417 95 G HA2 -0.048 3.912 3.960 0.000 0.000 0.212 95 G HA3 -0.048 3.912 3.960 0.000 0.000 0.212 95 G C 0.427 175.336 174.900 0.014 0.000 1.187 95 G CA 0.287 45.400 45.100 0.020 0.000 0.804 95 G HN 0.724 nan 8.290 nan 0.000 0.534 96 N N -1.148 117.557 118.700 0.009 0.000 3.046 96 N HA 0.553 5.293 4.740 0.000 0.000 0.243 96 N C -1.535 173.976 175.510 0.003 0.000 1.452 96 N CA 0.038 53.093 53.050 0.008 0.000 0.882 96 N CB 1.435 39.927 38.487 0.007 0.000 1.425 96 N HN 0.492 nan 8.380 nan 0.000 0.517 97 A N -0.313 122.511 122.820 0.006 0.000 2.587 97 A HA 0.831 5.151 4.320 0.000 0.000 0.293 97 A C -0.864 176.723 177.584 0.006 0.000 1.087 97 A CA -0.286 51.753 52.037 0.003 0.000 0.692 97 A CB 1.340 20.343 19.000 0.006 0.000 1.291 97 A HN 1.142 nan 8.150 nan 0.000 0.407 98 T N -2.051 112.506 114.554 0.004 0.000 2.909 98 T HA 0.707 5.057 4.350 0.000 0.000 0.299 98 T C -1.371 173.332 174.700 0.005 0.000 1.073 98 T CA -0.611 61.492 62.100 0.005 0.000 0.999 98 T CB 1.271 70.141 68.868 0.002 0.000 1.098 98 T HN 2.011 nan 8.240 nan 0.000 0.477 99 V N 2.004 121.922 119.914 0.007 0.000 2.733 99 V HA 0.638 4.758 4.120 0.000 0.000 0.306 99 V C -1.359 174.735 176.094 0.000 0.000 1.084 99 V CA -0.555 61.747 62.300 0.004 0.000 0.905 99 V CB 1.946 33.774 31.823 0.008 0.000 1.010 99 V HN 1.177 nan 8.190 nan 0.000 0.424 100 Q N 4.318 124.114 119.800 -0.007 0.000 2.322 100 Q HA 0.654 4.994 4.340 0.000 0.000 0.265 100 Q C -1.538 174.449 176.000 -0.021 0.000 0.985 100 Q CA -0.581 55.215 55.803 -0.012 0.000 0.849 100 Q CB 2.096 30.826 28.738 -0.012 0.000 1.274 100 Q HN 0.708 nan 8.270 nan 0.000 0.449 101 V N 5.655 125.552 119.914 -0.028 0.000 2.465 101 V HA 0.333 4.453 4.120 0.000 0.000 0.279 101 V C -0.144 175.922 176.094 -0.047 0.000 1.045 101 V CA -0.349 61.924 62.300 -0.046 0.000 0.938 101 V CB 1.237 33.020 31.823 -0.066 0.000 0.986 101 V HN 0.682 nan 8.190 nan 0.000 0.467 102 I N 4.491 125.031 120.570 -0.049 0.000 2.382 102 I HA 0.798 4.968 4.170 0.000 0.000 0.285 102 I C 0.493 176.579 176.117 -0.052 0.000 1.007 102 I CA 0.400 61.674 61.300 -0.044 0.000 1.142 102 I CB 1.493 39.470 38.000 -0.037 0.000 1.289 102 I HN 0.831 nan 8.210 nan 0.000 0.453 103 G N 4.080 112.848 108.800 -0.053 0.000 2.325 103 G HA2 0.008 3.968 3.960 0.000 0.000 0.297 103 G HA3 0.008 3.968 3.960 0.000 0.000 0.297 103 G C -0.450 174.416 174.900 -0.057 0.000 1.448 103 G CA -0.622 44.444 45.100 -0.057 0.000 0.838 103 G HN 0.430 nan 8.290 nan 0.000 0.579 104 N N -0.972 117.697 118.700 -0.052 0.000 2.278 104 N HA 0.020 4.760 4.740 0.000 0.000 0.181 104 N C 0.078 175.553 175.510 -0.057 0.000 1.023 104 N CA 0.592 53.615 53.050 -0.045 0.000 0.862 104 N CB 0.105 38.572 38.487 -0.033 0.000 1.003 104 N HN 0.349 nan 8.380 nan 0.000 0.431 105 R N 1.024 121.481 120.500 -0.071 0.000 2.750 105 R HA 0.492 4.832 4.340 0.000 0.000 0.281 105 R C -2.345 173.865 176.300 -0.150 0.000 0.972 105 R CA -1.930 54.117 56.100 -0.088 0.000 0.912 105 R CB 1.004 31.270 30.300 -0.056 0.000 1.187 105 R HN 0.183 nan 8.270 nan 0.000 0.464 106 P HA 0.223 nan 4.420 nan 0.000 0.277 106 P C -0.773 176.419 177.300 -0.179 0.000 1.271 106 P CA -0.554 62.418 63.100 -0.214 0.000 0.795 106 P CB 0.742 32.196 31.700 -0.409 0.000 1.101 107 K N 0.708 121.076 120.400 -0.054 0.000 2.297 107 K HA 0.161 4.481 4.320 0.000 0.000 0.286 107 K C 1.067 177.702 176.600 0.059 0.000 1.053 107 K CA -0.374 55.910 56.287 -0.005 0.000 0.940 107 K CB 0.859 33.377 32.500 0.030 0.000 1.019 107 K HN 0.144 nan 8.250 nan 0.000 0.475 108 V N 2.466 122.396 119.914 0.028 0.000 2.599 108 V HA -0.108 4.012 4.120 0.000 0.000 0.245 108 V C 2.272 178.442 176.094 0.127 0.000 1.046 108 V CA 1.889 64.251 62.300 0.103 0.000 1.065 108 V CB -0.597 31.244 31.823 0.029 0.000 0.703 108 V HN 1.003 nan 8.190 nan 0.000 0.464 109 G N 1.549 110.391 108.800 0.071 0.000 2.703 109 G HA2 -0.295 3.665 3.960 0.000 0.000 0.222 109 G HA3 -0.295 3.665 3.960 0.000 0.000 0.222 109 G C -0.073 174.864 174.900 0.061 0.000 1.183 109 G CA 1.672 46.804 45.100 0.055 0.000 0.775 109 G HN 0.518 nan 8.290 nan 0.000 0.615 110 P HA -0.029 nan 4.420 nan 0.000 0.218 110 P C 1.506 178.831 177.300 0.042 0.000 1.148 110 P CA 1.061 64.192 63.100 0.052 0.000 0.822 110 P CB 0.054 31.789 31.700 0.059 0.000 0.784 111 R N -1.420 119.125 120.500 0.075 0.000 2.546 111 R HA 0.245 4.585 4.340 0.000 0.000 0.320 111 R C 1.927 178.259 176.300 0.054 0.000 1.021 111 R CA -0.287 55.826 56.100 0.022 0.000 1.088 111 R CB 0.033 30.275 30.300 -0.097 0.000 1.278 111 R HN 0.116 nan 8.270 nan 0.000 0.557 112 R N 1.886 122.427 120.500 0.069 0.000 2.073 112 R HA -0.151 4.189 4.340 0.000 0.000 0.234 112 R C 1.221 177.544 176.300 0.038 0.000 1.134 112 R CA 1.710 57.847 56.100 0.063 0.000 0.952 112 R CB 0.173 30.502 30.300 0.050 0.000 0.850 112 R HN 0.260 nan 8.270 nan 0.000 0.433 113 E N -0.082 120.131 120.200 0.023 0.000 2.072 113 E HA -0.217 4.133 4.350 0.000 0.000 0.191 113 E C 1.922 178.527 176.600 0.007 0.000 0.985 113 E CA 1.161 57.569 56.400 0.014 0.000 0.801 113 E CB -0.029 29.676 29.700 0.008 0.000 0.750 113 E HN 0.427 nan 8.360 nan 0.000 0.452 114 E N 0.672 120.871 120.200 -0.003 0.000 2.077 114 E HA -0.230 4.121 4.350 0.000 0.000 0.193 114 E C 2.060 178.656 176.600 -0.006 0.000 0.989 114 E CA 0.990 57.381 56.400 -0.016 0.000 0.800 114 E CB -0.060 29.613 29.700 -0.046 0.000 0.746 114 E HN 0.214 nan 8.360 nan 0.000 0.452 115 A N 1.052 123.879 122.820 0.012 0.000 1.883 115 A HA -0.279 4.041 4.320 0.000 0.000 0.217 115 A C 2.091 179.694 177.584 0.032 0.000 1.186 115 A CA 1.874 53.933 52.037 0.037 0.000 0.624 115 A CB -0.664 18.387 19.000 0.085 0.000 0.822 115 A HN 0.369 nan 8.150 nan 0.000 0.444 116 Q N -1.068 118.749 119.800 0.028 0.000 2.124 116 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 116 Q C 2.386 178.397 176.000 0.018 0.000 0.977 116 Q CA 1.489 57.306 55.803 0.023 0.000 0.850 116 Q CB -0.243 28.507 28.738 0.020 0.000 0.901 116 Q HN 0.811 nan 8.270 nan 0.000 0.429 117 Q N 0.775 120.583 119.800 0.013 0.000 2.020 117 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 117 Q C 2.173 178.180 176.000 0.012 0.000 0.982 117 Q CA 1.593 57.401 55.803 0.009 0.000 0.838 117 Q CB -0.059 28.681 28.738 0.003 0.000 0.899 117 Q HN 0.282 nan 8.270 nan 0.000 0.423 118 V N 1.502 121.422 119.914 0.010 0.000 2.287 118 V HA -0.289 3.831 4.120 0.000 0.000 0.248 118 V C 2.579 178.687 176.094 0.023 0.000 1.053 118 V CA 1.712 64.020 62.300 0.014 0.000 1.027 118 V CB -0.594 31.235 31.823 0.009 0.000 0.646 118 V HN 0.326 nan 8.190 nan 0.000 0.447 119 L N -0.350 120.889 121.223 0.027 0.000 2.109 119 L HA -0.098 4.242 4.340 0.000 0.000 0.207 119 L C 2.583 179.471 176.870 0.030 0.000 1.086 119 L CA 1.333 56.192 54.840 0.032 0.000 0.760 119 L CB -0.549 41.530 42.059 0.034 0.000 0.910 119 L HN 0.290 nan 8.230 nan 0.000 0.437 120 S N -0.294 115.421 115.700 0.025 0.000 2.382 120 S HA -0.181 4.289 4.470 0.000 0.000 0.228 120 S C 1.799 176.413 174.600 0.024 0.000 1.027 120 S CA 1.195 59.408 58.200 0.023 0.000 0.991 120 S CB -0.193 63.018 63.200 0.019 0.000 0.823 120 S HN 0.457 nan 8.310 nan 0.000 0.469 121 E N 0.946 121.160 120.200 0.024 0.000 2.077 121 E HA -0.088 4.262 4.350 0.000 0.000 0.193 121 E C 1.961 178.580 176.600 0.032 0.000 0.989 121 E CA 0.961 57.376 56.400 0.025 0.000 0.800 121 E CB -0.274 29.439 29.700 0.022 0.000 0.746 121 E HN 0.436 nan 8.360 nan 0.000 0.452 122 L N 0.223 121.468 121.223 0.036 0.000 2.131 122 L HA -0.098 4.243 4.340 0.000 0.000 0.206 122 L C 2.336 179.235 176.870 0.048 0.000 1.087 122 L CA 0.458 55.326 54.840 0.046 0.000 0.767 122 L CB -0.070 42.020 42.059 0.052 0.000 0.917 122 L HN 0.006 nan 8.230 nan 0.000 0.441 123 V N -0.329 119.610 119.914 0.041 0.000 2.649 123 V HA 0.077 4.197 4.120 0.000 0.000 0.248 123 V C 1.656 177.771 176.094 0.034 0.000 1.054 123 V CA 1.266 63.589 62.300 0.039 0.000 1.073 123 V CB -0.473 31.369 31.823 0.033 0.000 0.699 123 V HN 0.683 nan 8.190 nan 0.000 0.463 124 G N -0.115 108.704 108.800 0.031 0.000 2.137 124 G HA2 0.024 3.984 3.960 0.000 0.000 0.237 124 G HA3 0.024 3.984 3.960 0.000 0.000 0.237 124 G C 0.029 174.945 174.900 0.026 0.000 1.002 124 G CA 0.387 45.504 45.100 0.029 0.000 0.702 124 G HN 1.345 nan 8.290 nan 0.000 0.515 125 A N -0.715 122.120 122.820 0.024 0.000 2.606 125 A HA 0.895 5.215 4.320 0.000 0.000 0.293 125 A C -2.910 174.686 177.584 0.019 0.000 1.082 125 A CA -1.007 51.042 52.037 0.021 0.000 0.685 125 A CB 1.732 20.744 19.000 0.021 0.000 1.284 125 A HN 0.267 nan 8.150 nan 0.000 0.408 126 P HA 0.267 nan 4.420 nan 0.000 0.266 126 P C -0.604 176.705 177.300 0.015 0.000 1.215 126 P CA 0.346 63.455 63.100 0.015 0.000 0.763 126 P CB 0.600 32.307 31.700 0.013 0.000 0.806 127 V N 4.005 123.929 119.914 0.016 0.000 2.370 127 V HA 0.178 4.298 4.120 0.000 0.000 0.283 127 V C 0.559 176.663 176.094 0.016 0.000 1.023 127 V CA -0.301 62.009 62.300 0.017 0.000 0.857 127 V CB 1.346 33.182 31.823 0.022 0.000 0.985 127 V HN 0.465 nan 8.190 nan 0.000 0.443 128 S N 3.972 119.681 115.700 0.014 0.000 2.537 128 S HA 0.585 5.055 4.470 0.000 0.000 0.275 128 S C -0.185 174.424 174.600 0.016 0.000 1.272 128 S CA -0.482 57.726 58.200 0.013 0.000 1.050 128 S CB 1.542 64.748 63.200 0.009 0.000 0.961 128 S HN 0.476 nan 8.310 nan 0.000 0.496 129 V N 3.310 123.235 119.914 0.019 0.000 2.495 129 V HA 0.717 4.837 4.120 0.000 0.000 0.298 129 V C -0.024 176.081 176.094 0.018 0.000 1.031 129 V CA -0.505 61.808 62.300 0.022 0.000 0.871 129 V CB 1.636 33.480 31.823 0.036 0.000 0.988 129 V HN 1.039 nan 8.190 nan 0.000 0.432 130 S N 2.911 118.618 115.700 0.011 0.000 2.697 130 S HA 1.009 5.479 4.470 0.000 0.000 0.289 130 S C -0.627 173.972 174.600 -0.001 0.000 1.149 130 S CA -0.450 57.754 58.200 0.006 0.000 0.850 130 S CB 2.376 65.577 63.200 0.002 0.000 1.151 130 S HN 1.458 nan 8.310 nan 0.000 0.491 131 A N 0.080 122.897 122.820 -0.006 0.000 2.572 131 A HA 0.915 5.235 4.320 0.000 0.000 0.295 131 A C -0.628 176.946 177.584 -0.017 0.000 1.072 131 A CA -0.641 51.386 52.037 -0.017 0.000 0.691 131 A CB 1.646 20.633 19.000 -0.022 0.000 1.291 131 A HN 1.200 nan 8.150 nan 0.000 0.404 132 T N 0.095 114.635 114.554 -0.023 0.000 2.923 132 T HA 0.684 5.034 4.350 0.000 0.000 0.311 132 T C -0.000 174.684 174.700 -0.026 0.000 1.183 132 T CA 0.374 62.461 62.100 -0.021 0.000 1.020 132 T CB 1.339 70.197 68.868 -0.017 0.000 1.165 132 T HN 1.688 nan 8.240 nan 0.000 0.482 133 T N -0.059 114.481 114.554 -0.023 0.000 2.849 133 T HA 0.467 4.817 4.350 0.000 0.000 0.276 133 T C 1.246 175.934 174.700 -0.021 0.000 0.971 133 T CA 0.202 62.287 62.100 -0.024 0.000 0.949 133 T CB 0.859 69.714 68.868 -0.021 0.000 1.093 133 T HN 0.733 nan 8.240 nan 0.000 0.545 134 T N -2.533 112.008 114.554 -0.021 0.000 3.092 134 T HA 0.219 4.569 4.350 0.000 0.000 0.258 134 T C 0.288 174.979 174.700 -0.014 0.000 1.031 134 T CA -0.083 62.006 62.100 -0.018 0.000 0.925 134 T CB -0.549 68.308 68.868 -0.019 0.000 1.036 134 T HN 0.741 nan 8.240 nan 0.000 0.544 135 D N 1.527 121.918 120.400 -0.014 0.000 2.772 135 D HA -0.170 4.470 4.640 0.000 0.000 0.233 135 D C 1.225 177.519 176.300 -0.010 0.000 1.143 135 D CA 1.445 55.438 54.000 -0.011 0.000 0.700 135 D CB -1.590 39.204 40.800 -0.009 0.000 1.076 135 D HN 0.945 nan 8.370 nan 0.000 0.430 136 G N -1.056 107.737 108.800 -0.012 0.000 2.148 136 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 136 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 136 G C 0.317 175.210 174.900 -0.011 0.000 0.981 136 G CA 0.663 45.756 45.100 -0.011 0.000 0.670 136 G HN 0.478 nan 8.290 nan 0.000 0.528 137 L N -0.354 120.862 121.223 -0.012 0.000 2.330 137 L HA 0.778 5.118 4.340 0.000 0.000 0.271 137 L C 1.204 178.067 176.870 -0.013 0.000 1.013 137 L CA -0.300 54.534 54.840 -0.011 0.000 0.816 137 L CB 1.644 43.697 42.059 -0.010 0.000 1.287 137 L HN 1.136 nan 8.230 nan 0.000 0.435 138 G N 0.770 109.563 108.800 -0.012 0.000 2.796 138 G HA2 -0.264 3.696 3.960 0.000 0.000 0.226 138 G HA3 -0.264 3.696 3.960 0.000 0.000 0.226 138 G C 0.525 175.417 174.900 -0.014 0.000 1.381 138 G CA 0.000 45.093 45.100 -0.013 0.000 0.867 138 G HN 1.034 nan 8.290 nan 0.000 0.552 139 L N -2.396 118.817 121.223 -0.016 0.000 2.270 139 L HA 0.054 4.395 4.340 0.000 0.000 0.217 139 L C 1.904 178.763 176.870 -0.018 0.000 1.107 139 L CA 2.965 57.795 54.840 -0.016 0.000 0.772 139 L CB -0.742 41.305 42.059 -0.020 0.000 0.902 139 L HN 1.396 nan 8.230 nan 0.000 0.439 140 T N -5.706 108.836 114.554 -0.020 0.000 3.332 140 T HA 0.372 4.722 4.350 0.000 0.000 0.304 140 T C 1.321 176.008 174.700 -0.022 0.000 0.971 140 T CA 0.079 62.166 62.100 -0.023 0.000 0.954 140 T CB 0.434 69.284 68.868 -0.030 0.000 1.175 140 T HN 0.276 nan 8.240 nan 0.000 0.519 141 G N 1.468 110.257 108.800 -0.018 0.000 2.394 141 G HA2 0.034 3.994 3.960 0.000 0.000 0.215 141 G HA3 0.034 3.994 3.960 0.000 0.000 0.215 141 G C 0.938 175.829 174.900 -0.015 0.000 1.165 141 G CA -0.196 44.894 45.100 -0.017 0.000 0.784 141 G HN 0.415 nan 8.290 nan 0.000 0.535 142 R N 0.929 121.421 120.500 -0.013 0.000 2.641 142 R HA 0.163 4.503 4.340 0.000 0.000 0.269 142 R C 1.197 177.487 176.300 -0.015 0.000 1.074 142 R CA 0.166 56.258 56.100 -0.012 0.000 1.133 142 R CB 0.695 30.989 30.300 -0.009 0.000 1.029 142 R HN 0.080 nan 8.270 nan 0.000 0.488 143 G N 2.518 111.308 108.800 -0.016 0.000 3.337 143 G HA2 -0.143 3.817 3.960 0.000 0.000 0.226 143 G HA3 -0.143 3.817 3.960 0.000 0.000 0.226 143 G C 1.079 175.970 174.900 -0.015 0.000 1.295 143 G CA 0.202 45.291 45.100 -0.019 0.000 1.427 143 G HN 0.781 nan 8.290 nan 0.000 0.535 144 E N -0.641 119.551 120.200 -0.012 0.000 2.158 144 E HA 0.219 4.569 4.350 0.000 0.000 0.191 144 E C 1.123 177.720 176.600 -0.004 0.000 0.982 144 E CA 0.614 57.010 56.400 -0.007 0.000 0.823 144 E CB 0.320 30.017 29.700 -0.005 0.000 0.766 144 E HN 0.295 nan 8.360 nan 0.000 0.468 145 G N 0.250 109.043 108.800 -0.011 0.000 2.608 145 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 145 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 145 G C -2.050 172.836 174.900 -0.024 0.000 1.425 145 G CA -0.826 44.269 45.100 -0.008 0.000 0.787 145 G HN 0.014 nan 8.290 nan 0.000 0.484 146 L N 0.363 121.571 121.223 -0.025 0.000 2.362 146 L HA 0.898 5.238 4.340 0.000 0.000 0.271 146 L C 0.401 177.239 176.870 -0.054 0.000 1.002 146 L CA -0.953 53.860 54.840 -0.046 0.000 0.818 146 L CB 1.511 43.535 42.059 -0.058 0.000 1.298 146 L HN 1.014 nan 8.230 nan 0.000 0.420 147 A N 2.258 125.042 122.820 -0.060 0.000 2.384 147 A HA 1.022 5.342 4.320 0.000 0.000 0.312 147 A C -1.167 176.382 177.584 -0.058 0.000 1.113 147 A CA -0.154 51.844 52.037 -0.066 0.000 0.779 147 A CB 1.751 20.716 19.000 -0.058 0.000 1.307 147 A HN 0.901 nan 8.150 nan 0.000 0.436 148 A N 0.733 123.521 122.820 -0.053 0.000 2.486 148 A HA 0.764 5.084 4.320 0.000 0.000 0.300 148 A C -1.127 176.440 177.584 -0.029 0.000 1.048 148 A CA -0.357 51.657 52.037 -0.038 0.000 0.696 148 A CB 0.933 19.913 19.000 -0.033 0.000 1.278 148 A HN 0.774 nan 8.150 nan 0.000 0.405 149 I N 1.323 121.880 120.570 -0.021 0.000 2.466 149 I HA 0.643 4.813 4.170 0.000 0.000 0.289 149 I C 0.224 176.335 176.117 -0.010 0.000 1.026 149 I CA -0.538 60.752 61.300 -0.016 0.000 1.078 149 I CB 2.008 39.997 38.000 -0.018 0.000 1.249 149 I HN 0.764 nan 8.210 nan 0.000 0.429 150 A N 3.928 126.745 122.820 -0.006 0.000 2.374 150 A HA 0.924 5.244 4.320 0.000 0.000 0.317 150 A C -0.277 177.303 177.584 -0.006 0.000 1.094 150 A CA -0.537 51.498 52.037 -0.002 0.000 0.765 150 A CB 1.747 20.751 19.000 0.006 0.000 1.268 150 A HN 0.716 nan 8.150 nan 0.000 0.438 151 T N -1.392 113.158 114.554 -0.007 0.000 2.924 151 T HA 0.888 5.238 4.350 0.000 0.000 0.291 151 T C -0.365 174.327 174.700 -0.013 0.000 1.045 151 T CA -0.137 61.955 62.100 -0.013 0.000 1.015 151 T CB 1.812 70.672 68.868 -0.012 0.000 1.103 151 T HN 2.082 nan 8.240 nan 0.000 0.496 152 A N 1.877 124.683 122.820 -0.023 0.000 2.539 152 A HA 0.785 5.105 4.320 0.000 0.000 0.296 152 A C -1.657 175.904 177.584 -0.038 0.000 1.073 152 A CA -0.882 51.139 52.037 -0.028 0.000 0.700 152 A CB 1.921 20.899 19.000 -0.037 0.000 1.296 152 A HN 0.970 nan 8.150 nan 0.000 0.405 153 L N 2.783 123.987 121.223 -0.032 0.000 2.406 153 L HA 0.777 5.117 4.340 0.000 0.000 0.272 153 L C -0.840 176.014 176.870 -0.028 0.000 0.980 153 L CA -0.482 54.339 54.840 -0.031 0.000 0.831 153 L CB 1.081 43.133 42.059 -0.013 0.000 1.253 153 L HN 1.126 nan 8.230 nan 0.000 0.406 154 V N 2.172 122.057 119.914 -0.048 0.000 3.126 154 V HA 1.075 5.196 4.120 0.000 0.000 0.314 154 V C -0.612 175.519 176.094 0.062 0.000 1.138 154 V CA -0.339 61.951 62.300 -0.016 0.000 1.034 154 V CB 1.731 33.473 31.823 -0.135 0.000 1.075 154 V HN 1.135 nan 8.190 nan 0.000 0.442 155 A N 1.157 124.086 122.820 0.181 0.000 2.520 155 A HA 0.952 5.272 4.320 0.000 0.000 0.298 155 A C -0.109 177.653 177.584 0.296 0.000 1.051 155 A CA -0.366 51.801 52.037 0.216 0.000 0.690 155 A CB 1.363 20.427 19.000 0.107 0.000 1.281 155 A HN 2.444 nan 8.150 nan 0.000 0.402 156 A N 1.749 124.705 122.820 0.227 0.000 2.520 156 A HA 0.552 4.872 4.320 0.000 0.000 0.245 156 A C 0.333 177.915 177.584 -0.003 0.000 1.072 156 A CA 0.696 52.716 52.037 -0.029 0.000 0.761 156 A CB -0.258 18.680 19.000 -0.102 0.000 1.004 156 A HN 0.951 nan 8.150 nan 0.000 0.499 157 E N 0.000 120.181 120.200 -0.031 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 157 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440