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 1yln_1_A DATA FIRST_RESID 23 DATA SEQUENCE TVSTINSTDA LAMVEHXSEL TLSITTPVGT KFVCRTPFIG THTDKFLLVE DATA SEQUENCE MPKISADDLQ YFFQEGFWMN IRAISPRGEG ALIHFRSQLM HILQEPVPMA DATA SEQUENCE FLSIPNTMQV SQLRKEPRFE LNLAGKVLFD EHRGDCELRD LSRSGCRFIT DATA SEQUENCE PPLGKTYQVG DLVALEIFSD LRGTKTFPPL TGKICNLQRS LHHARYGLEF DATA SEQUENCE NEEGRNNAKN LLAQLKFNGT KLTLNA 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.693 174.700 -0.011 0.000 1.109 23 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 23 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 24 V N 2.942 122.849 119.914 -0.013 0.000 2.732 24 V HA 0.635 4.734 4.120 -0.035 0.000 0.297 24 V C 0.639 176.733 176.094 0.001 0.000 1.060 24 V CA 0.211 62.507 62.300 -0.006 0.000 1.038 24 V CB 1.253 33.067 31.823 -0.016 0.000 1.003 24 V HN 1.139 nan 8.190 nan 0.000 0.481 25 S N 2.227 117.932 115.700 0.010 0.000 2.501 25 S HA 0.576 5.025 4.470 -0.035 0.000 0.301 25 S C -0.443 174.168 174.600 0.018 0.000 1.096 25 S CA -0.626 57.580 58.200 0.011 0.000 1.063 25 S CB 1.682 64.887 63.200 0.009 0.000 1.042 25 S HN 0.628 nan 8.310 nan 0.000 0.494 26 T N 4.963 119.526 114.554 0.015 0.000 2.770 26 T HA 0.553 4.882 4.350 -0.035 0.000 0.297 26 T C -0.080 174.627 174.700 0.012 0.000 0.997 26 T CA -0.554 61.557 62.100 0.019 0.000 0.949 26 T CB 0.146 69.025 68.868 0.018 0.000 0.941 26 T HN 0.734 nan 8.240 nan 0.000 0.457 27 I N 1.273 121.850 120.570 0.011 0.000 3.145 27 I HA 0.651 4.800 4.170 -0.035 0.000 0.313 27 I C -0.241 175.871 176.117 -0.009 0.000 1.122 27 I CA -1.544 59.757 61.300 0.001 0.000 0.987 27 I CB 1.484 39.483 38.000 -0.000 0.000 1.236 27 I HN 0.503 nan 8.210 nan 0.000 0.453 28 N N 2.067 120.759 118.700 -0.012 0.000 2.356 28 N HA -0.010 4.708 4.740 -0.035 0.000 0.252 28 N C 0.670 176.155 175.510 -0.042 0.000 1.241 28 N CA 0.812 53.848 53.050 -0.022 0.000 0.861 28 N CB 0.810 39.288 38.487 -0.016 0.000 1.075 28 N HN 0.535 nan 8.380 nan 0.000 0.461 29 S N 1.736 117.397 115.700 -0.066 0.000 2.383 29 S HA -0.153 4.296 4.470 -0.035 0.000 0.229 29 S C 1.521 176.065 174.600 -0.093 0.000 1.030 29 S CA 1.635 59.763 58.200 -0.121 0.000 1.002 29 S CB -0.411 62.691 63.200 -0.163 0.000 0.829 29 S HN 0.781 nan 8.310 nan 0.000 0.467 30 T N 2.301 116.824 114.554 -0.052 0.000 2.684 30 T HA -0.120 4.209 4.350 -0.035 0.000 0.267 30 T C 1.388 176.077 174.700 -0.019 0.000 1.036 30 T CA 1.456 63.540 62.100 -0.026 0.000 1.148 30 T CB -0.426 68.435 68.868 -0.012 0.000 0.863 30 T HN 0.390 nan 8.240 nan 0.000 0.436 31 D N 1.121 121.508 120.400 -0.021 0.000 2.149 31 D HA 0.068 4.686 4.640 -0.035 0.000 0.201 31 D C 2.388 178.678 176.300 -0.018 0.000 0.972 31 D CA 1.020 55.013 54.000 -0.012 0.000 0.835 31 D CB -0.354 40.441 40.800 -0.009 0.000 0.966 31 D HN 0.402 nan 8.370 nan 0.000 0.476 32 A N 1.117 123.914 122.820 -0.038 0.000 1.877 32 A HA -0.096 4.202 4.320 -0.035 0.000 0.216 32 A C 2.362 179.911 177.584 -0.058 0.000 1.186 32 A CA 0.821 52.830 52.037 -0.046 0.000 0.620 32 A CB -0.792 18.166 19.000 -0.070 0.000 0.822 32 A HN 0.173 nan 8.150 nan 0.000 0.443 33 L N -0.773 120.400 121.223 -0.082 0.000 2.201 33 L HA -0.139 4.180 4.340 -0.035 0.000 0.212 33 L C 2.943 179.826 176.870 0.021 0.000 1.105 33 L CA 0.727 55.523 54.840 -0.072 0.000 0.775 33 L CB -0.468 41.549 42.059 -0.070 0.000 0.913 33 L HN 0.456 nan 8.230 nan 0.000 0.440 34 A N -0.177 122.659 122.820 0.026 0.000 2.070 34 A HA -0.179 4.120 4.320 -0.035 0.000 0.220 34 A C 2.218 179.830 177.584 0.046 0.000 1.159 34 A CA 1.341 53.408 52.037 0.050 0.000 0.656 34 A CB -0.396 18.622 19.000 0.031 0.000 0.800 34 A HN 0.391 nan 8.150 nan 0.000 0.453 35 M N -0.426 119.188 119.600 0.023 0.000 2.492 35 M HA 0.025 4.484 4.480 -0.035 0.000 0.262 35 M C -0.171 176.144 176.300 0.025 0.000 1.090 35 M CA 0.348 55.659 55.300 0.018 0.000 1.110 35 M CB 0.058 32.661 32.600 0.005 0.000 1.407 35 M HN 0.085 nan 8.290 nan 0.000 0.470 36 V N 1.165 121.099 119.914 0.034 0.000 2.481 36 V HA 0.148 4.247 4.120 -0.035 0.000 0.286 36 V C 0.053 176.249 176.094 0.170 0.000 1.042 36 V CA -0.834 61.495 62.300 0.049 0.000 0.928 36 V CB 1.296 33.071 31.823 -0.082 0.000 0.986 36 V HN 0.190 nan 8.190 nan 0.000 0.462 37 E N 4.140 124.425 120.200 0.141 0.000 2.259 37 E HA 0.245 4.574 4.350 -0.035 0.000 0.281 37 E C 0.133 176.850 176.600 0.195 0.000 1.027 37 E CA -0.411 56.051 56.400 0.103 0.000 0.838 37 E CB 0.771 30.456 29.700 -0.024 0.000 1.066 37 E HN 0.881 nan 8.360 nan 0.000 0.401 41 E N 0.661 120.902 120.200 0.068 0.000 2.313 41 E HA 0.549 4.878 4.350 -0.035 0.000 0.276 41 E C -1.029 175.590 176.600 0.032 0.000 1.031 41 E CA -0.610 55.821 56.400 0.051 0.000 0.857 41 E CB 0.563 30.273 29.700 0.018 0.000 1.040 41 E HN 0.565 nan 8.360 nan 0.000 0.408 42 L N 3.031 124.276 121.223 0.037 0.000 2.331 42 L HA 0.416 4.734 4.340 -0.035 0.000 0.275 42 L C -0.155 176.700 176.870 -0.024 0.000 1.022 42 L CA -0.824 54.016 54.840 -0.001 0.000 0.812 42 L CB 2.132 44.210 42.059 0.032 0.000 1.257 42 L HN 0.521 nan 8.230 nan 0.000 0.435 43 T N 3.306 117.822 114.554 -0.064 0.000 2.779 43 T HA 0.555 4.884 4.350 -0.035 0.000 0.280 43 T C -0.593 174.062 174.700 -0.076 0.000 0.987 43 T CA -0.445 61.613 62.100 -0.071 0.000 0.966 43 T CB 1.231 70.050 68.868 -0.081 0.000 0.933 43 T HN 0.057 nan 8.240 nan 0.000 0.442 44 L N 3.169 124.363 121.223 -0.048 0.000 2.298 44 L HA 0.465 4.783 4.340 -0.035 0.000 0.284 44 L C 0.310 177.167 176.870 -0.022 0.000 1.013 44 L CA -0.291 54.545 54.840 -0.007 0.000 0.824 44 L CB 1.461 43.578 42.059 0.097 0.000 1.221 44 L HN 0.571 nan 8.230 nan 0.000 0.418 45 S N 4.896 120.590 115.700 -0.009 0.000 2.474 45 S HA 0.599 5.048 4.470 -0.035 0.000 0.320 45 S C 0.088 174.729 174.600 0.068 0.000 1.067 45 S CA -0.382 57.815 58.200 -0.005 0.000 1.127 45 S CB 0.106 63.302 63.200 -0.007 0.000 0.971 45 S HN 0.342 nan 8.310 nan 0.000 0.472 46 I N 2.593 123.232 120.570 0.114 0.000 2.428 46 I HA 0.355 4.504 4.170 -0.035 0.000 0.296 46 I C 0.184 176.417 176.117 0.193 0.000 0.985 46 I CA -0.248 61.184 61.300 0.221 0.000 1.260 46 I CB 1.619 39.853 38.000 0.390 0.000 1.389 46 I HN 0.326 nan 8.210 nan 0.000 0.484 47 T N 3.192 117.859 114.554 0.187 0.000 2.864 47 T HA 0.280 4.609 4.350 -0.035 0.000 0.299 47 T C 0.080 174.808 174.700 0.048 0.000 1.011 47 T CA -0.735 61.438 62.100 0.121 0.000 0.975 47 T CB 1.081 69.998 68.868 0.081 0.000 0.962 47 T HN 0.767 nan 8.240 nan 0.000 0.448 48 T N 1.511 116.061 114.554 -0.006 0.000 2.766 48 T HA 0.253 4.582 4.350 -0.035 0.000 0.295 48 T C -1.659 172.845 174.700 -0.327 0.000 1.024 48 T CA -1.450 60.416 62.100 -0.390 0.000 1.018 48 T CB 0.407 69.134 68.868 -0.235 0.000 1.002 48 T HN 0.096 nan 8.240 nan 0.000 0.532 49 P HA -0.023 nan 4.420 nan 0.000 0.221 49 P C 1.279 178.519 177.300 -0.100 0.000 1.145 49 P CA 0.671 63.648 63.100 -0.204 0.000 0.795 49 P CB -0.212 31.386 31.700 -0.170 0.000 0.775 50 V N -5.490 114.368 119.914 -0.093 0.000 3.514 50 V HA 0.509 4.608 4.120 -0.035 0.000 0.301 50 V C 1.439 177.524 176.094 -0.015 0.000 1.346 50 V CA 0.518 62.798 62.300 -0.034 0.000 1.156 50 V CB -0.867 30.948 31.823 -0.014 0.000 1.029 50 V HN 0.297 nan 8.190 nan 0.000 0.428 51 G N 0.892 109.680 108.800 -0.020 0.000 2.199 51 G HA2 -0.280 3.659 3.960 -0.035 0.000 0.254 51 G HA3 -0.280 3.659 3.960 -0.035 0.000 0.254 51 G C 0.408 175.335 174.900 0.045 0.000 0.982 51 G CA 0.496 45.600 45.100 0.007 0.000 0.632 51 G HN 1.170 nan 8.290 nan 0.000 0.529 52 T N -0.848 113.754 114.554 0.081 0.000 2.898 52 T HA 0.592 4.921 4.350 -0.035 0.000 0.301 52 T C 0.079 174.899 174.700 0.201 0.000 1.049 52 T CA 0.143 62.338 62.100 0.159 0.000 1.095 52 T CB 2.043 71.055 68.868 0.241 0.000 0.976 52 T HN 0.450 nan 8.240 nan 0.000 0.539 53 K N 0.763 121.255 120.400 0.154 0.000 2.259 53 K HA 0.710 5.009 4.320 -0.035 0.000 0.249 53 K C -1.417 175.151 176.600 -0.053 0.000 0.942 53 K CA -0.770 55.565 56.287 0.080 0.000 0.816 53 K CB 1.823 34.345 32.500 0.036 0.000 1.155 53 K HN 0.600 nan 8.250 nan 0.000 0.428 54 F N 0.999 120.751 119.950 -0.330 0.000 2.641 54 F HA 0.438 4.944 4.527 -0.036 0.000 0.308 54 F C -1.820 173.843 175.800 -0.227 0.000 1.105 54 F CA -0.762 56.906 58.000 -0.554 0.000 0.964 54 F CB 1.506 39.695 39.000 -1.350 0.000 1.294 54 F HN 0.183 nan 8.300 nan 0.000 0.442 55 V N 4.392 123.685 119.914 -1.036 0.000 2.588 55 V HA 0.684 4.783 4.120 -0.035 0.000 0.304 55 V C -0.569 174.976 176.094 -0.915 0.000 1.042 55 V CA -0.623 61.262 62.300 -0.691 0.000 0.877 55 V CB 1.375 32.977 31.823 -0.369 0.000 0.996 55 V HN 1.133 nan 8.190 nan 0.000 0.425 56 C N 3.645 122.654 119.300 -0.486 0.000 3.340 56 C HA 0.902 5.341 4.460 -0.035 0.000 0.333 56 C C -0.837 174.071 174.990 -0.136 0.000 1.464 56 C CA -1.091 57.745 59.018 -0.302 0.000 1.337 56 C CB 2.189 29.840 27.740 -0.147 0.000 1.740 56 C HN 0.900 nan 8.230 nan 0.000 0.450 57 R N 0.053 120.501 120.500 -0.086 0.000 2.795 57 R HA 0.867 5.186 4.340 -0.035 0.000 0.275 57 R C -1.080 175.201 176.300 -0.031 0.000 0.981 57 R CA -0.204 55.867 56.100 -0.048 0.000 0.917 57 R CB 2.150 32.424 30.300 -0.044 0.000 1.202 57 R HN 0.964 nan 8.270 nan 0.000 0.469 58 T N 1.512 116.064 114.554 -0.003 0.000 2.886 58 T HA 0.395 4.724 4.350 -0.035 0.000 0.330 58 T C -2.902 171.832 174.700 0.056 0.000 1.488 58 T CA -1.610 60.496 62.100 0.010 0.000 1.054 58 T CB 2.011 70.874 68.868 -0.008 0.000 1.348 58 T HN 0.214 nan 8.240 nan 0.000 0.489 59 P HA 0.307 nan 4.420 nan 0.000 0.271 59 P C -1.206 176.199 177.300 0.175 0.000 1.218 59 P CA -0.392 62.769 63.100 0.101 0.000 0.780 59 P CB 0.158 31.894 31.700 0.060 0.000 0.901 60 F N 4.333 124.309 119.950 0.042 0.000 2.424 60 F HA 0.186 4.691 4.527 -0.036 0.000 0.356 60 F C 0.710 176.547 175.800 0.061 0.000 1.110 60 F CA -0.375 57.660 58.000 0.059 0.000 1.161 60 F CB 0.035 39.078 39.000 0.072 0.000 1.115 60 F HN 0.176 nan 8.300 nan 0.000 0.507 61 I N 4.010 124.420 120.570 -0.267 0.000 2.272 61 I HA 0.225 4.374 4.170 -0.035 0.000 0.235 61 I C 1.374 177.012 176.117 -0.798 0.000 1.071 61 I CA 1.418 62.484 61.300 -0.390 0.000 1.374 61 I CB -1.359 36.505 38.000 -0.227 0.000 1.121 61 I HN 0.725 nan 8.210 nan 0.000 0.420 62 G N -0.018 108.274 108.800 -0.846 0.000 2.335 62 G HA2 0.360 4.299 3.960 -0.035 0.000 0.291 62 G HA3 0.360 4.299 3.960 -0.035 0.000 0.291 62 G C -1.036 173.839 174.900 -0.041 0.000 1.261 62 G CA 0.164 44.850 45.100 -0.690 0.000 0.871 62 G HN 0.304 nan 8.290 nan 0.000 0.491 63 T N -2.719 111.888 114.554 0.088 0.000 2.916 63 T HA 0.667 4.996 4.350 -0.035 0.000 0.292 63 T C -1.118 173.670 174.700 0.145 0.000 1.055 63 T CA -0.656 61.558 62.100 0.190 0.000 1.009 63 T CB 2.172 71.170 68.868 0.217 0.000 1.118 63 T HN 0.839 nan 8.240 nan 0.000 0.497 64 H N 2.540 121.704 119.070 0.156 0.000 2.556 64 H HA 0.360 4.896 4.556 -0.033 0.000 0.310 64 H C 1.241 176.637 175.328 0.114 0.000 1.057 64 H CA 0.917 57.056 56.048 0.153 0.000 1.264 64 H CB 0.566 30.489 29.762 0.267 0.000 1.404 64 H HN 1.219 nan 8.280 nan 0.000 0.462 65 T N 2.472 117.058 114.554 0.053 0.000 13.588 65 T HA -0.366 3.963 4.350 -0.035 0.000 0.411 65 T C 0.854 175.611 174.700 0.095 0.000 1.448 65 T CA 1.842 63.999 62.100 0.095 0.000 2.302 65 T CB -1.087 67.896 68.868 0.191 0.000 2.729 65 T HN 0.726 nan 8.240 nan 0.000 0.423 66 D N 0.506 120.954 120.400 0.080 0.000 2.540 66 D HA 0.240 4.859 4.640 -0.035 0.000 0.229 66 D C 1.301 177.579 176.300 -0.036 0.000 1.250 66 D CA -0.214 53.800 54.000 0.022 0.000 0.817 66 D CB 0.063 40.863 40.800 -0.000 0.000 1.060 66 D HN 0.730 nan 8.370 nan 0.000 0.508 67 K N -0.485 119.889 120.400 -0.043 0.000 2.098 67 K HA 0.158 4.457 4.320 -0.035 0.000 0.203 67 K C -0.143 176.075 176.600 -0.636 0.000 1.051 67 K CA 0.829 56.898 56.287 -0.362 0.000 0.957 67 K CB 0.313 32.603 32.500 -0.350 0.000 0.738 67 K HN 0.015 nan 8.250 nan 0.000 0.447 68 F N -0.542 119.523 119.950 0.192 0.000 2.626 68 F HA 0.334 4.845 4.527 -0.027 0.000 0.311 68 F C -1.041 174.872 175.800 0.187 0.000 1.088 68 F CA -1.368 56.763 58.000 0.218 0.000 0.949 68 F CB 1.220 40.438 39.000 0.362 0.000 1.322 68 F HN -0.279 nan 8.300 nan 0.000 0.461 69 L N 3.194 124.661 121.223 0.406 0.000 2.294 69 L HA 0.661 4.980 4.340 -0.035 0.000 0.283 69 L C -1.543 175.460 176.870 0.221 0.000 1.015 69 L CA -0.449 54.578 54.840 0.311 0.000 0.831 69 L CB 0.525 42.756 42.059 0.286 0.000 1.217 69 L HN 0.409 nan 8.230 nan 0.000 0.420 70 L N 6.433 127.728 121.223 0.119 0.000 2.292 70 L HA 0.697 5.016 4.340 -0.035 0.000 0.284 70 L C -0.046 176.834 176.870 0.016 0.000 1.065 70 L CA -0.158 54.606 54.840 -0.126 0.000 0.806 70 L CB 1.580 43.464 42.059 -0.291 0.000 1.175 70 L HN 0.544 nan 8.230 nan 0.000 0.431 71 V N -0.329 119.585 119.914 -0.000 0.000 3.078 71 V HA 0.656 4.755 4.120 -0.035 0.000 0.311 71 V C -0.310 175.809 176.094 0.041 0.000 1.138 71 V CA -0.965 61.390 62.300 0.091 0.000 1.007 71 V CB 1.927 33.865 31.823 0.192 0.000 1.045 71 V HN 0.706 nan 8.190 nan 0.000 0.432 72 E N 2.371 122.597 120.200 0.043 0.000 2.349 72 E HA 0.400 4.729 4.350 -0.035 0.000 0.265 72 E C -0.357 176.252 176.600 0.015 0.000 1.064 72 E CA -0.782 55.629 56.400 0.018 0.000 0.886 72 E CB 0.863 30.567 29.700 0.006 0.000 1.036 72 E HN 0.613 nan 8.360 nan 0.000 0.413 73 M N 2.833 122.433 119.600 0.000 0.000 2.252 73 M HA 0.137 4.596 4.480 -0.035 0.000 0.348 73 M C -2.144 174.062 176.300 -0.157 0.000 1.334 73 M CA -1.854 53.402 55.300 -0.073 0.000 1.071 73 M CB -0.618 31.970 32.600 -0.021 0.000 1.763 73 M HN 0.139 nan 8.290 nan 0.000 0.452 74 P HA 0.036 nan 4.420 nan 0.000 0.266 74 P C -0.566 176.663 177.300 -0.117 0.000 1.195 74 P CA 0.133 63.098 63.100 -0.226 0.000 0.768 74 P CB 0.318 31.814 31.700 -0.339 0.000 0.838 75 K N 3.957 124.326 120.400 -0.052 0.000 2.278 75 K HA 0.233 4.532 4.320 -0.035 0.000 0.237 75 K C 0.407 177.017 176.600 0.017 0.000 1.229 75 K CA -0.030 56.246 56.287 -0.017 0.000 1.155 75 K CB -0.723 31.773 32.500 -0.007 0.000 1.590 75 K HN 0.484 nan 8.250 nan 0.000 0.290 76 I N -2.752 117.834 120.570 0.027 0.000 3.206 76 I HA 0.433 4.582 4.170 -0.035 0.000 0.313 76 I C 0.311 176.462 176.117 0.056 0.000 1.103 76 I CA -1.253 60.099 61.300 0.087 0.000 0.985 76 I CB 1.717 39.828 38.000 0.186 0.000 1.240 76 I HN 0.092 nan 8.210 nan 0.000 0.464 77 S N 1.821 117.565 115.700 0.072 0.000 2.573 77 S HA 0.286 4.735 4.470 -0.035 0.000 0.277 77 S C 1.226 175.835 174.600 0.016 0.000 1.346 77 S CA -0.004 58.222 58.200 0.044 0.000 1.034 77 S CB 1.321 64.556 63.200 0.059 0.000 0.879 77 S HN 1.018 nan 8.310 nan 0.000 0.528 78 A N 1.780 124.597 122.820 -0.005 0.000 1.917 78 A HA -0.144 4.155 4.320 -0.035 0.000 0.219 78 A C 1.824 179.361 177.584 -0.079 0.000 1.182 78 A CA 1.939 53.954 52.037 -0.037 0.000 0.633 78 A CB -1.149 17.826 19.000 -0.040 0.000 0.819 78 A HN 0.898 nan 8.150 nan 0.000 0.448 79 D N 0.193 120.555 120.400 -0.063 0.000 2.097 79 D HA -0.123 4.496 4.640 -0.035 0.000 0.195 79 D C 1.442 177.686 176.300 -0.093 0.000 0.989 79 D CA 1.406 55.335 54.000 -0.118 0.000 0.827 79 D CB -0.429 40.399 40.800 0.047 0.000 0.966 79 D HN 0.400 nan 8.370 nan 0.000 0.456 80 D N 0.126 120.535 120.400 0.015 0.000 2.144 80 D HA -0.091 4.528 4.640 -0.035 0.000 0.199 80 D C 2.361 178.660 176.300 -0.002 0.000 0.984 80 D CA 0.352 54.358 54.000 0.009 0.000 0.834 80 D CB -0.198 40.557 40.800 -0.074 0.000 0.955 80 D HN 0.231 nan 8.370 nan 0.000 0.465 81 L N 0.618 121.838 121.223 -0.004 0.000 2.046 81 L HA -0.189 4.130 4.340 -0.035 0.000 0.208 81 L C 2.670 179.522 176.870 -0.029 0.000 1.077 81 L CA 1.072 55.942 54.840 0.050 0.000 0.747 81 L CB -0.369 41.702 42.059 0.021 0.000 0.896 81 L HN 0.042 nan 8.230 nan 0.000 0.432 82 Q N -0.612 119.073 119.800 -0.192 0.000 2.084 82 Q HA -0.234 4.085 4.340 -0.035 0.000 0.202 82 Q C 2.150 177.922 176.000 -0.379 0.000 0.978 82 Q CA 1.906 57.505 55.803 -0.341 0.000 0.844 82 Q CB -0.069 28.342 28.738 -0.545 0.000 0.898 82 Q HN 0.470 nan 8.270 nan 0.000 0.426 83 Y N -1.545 118.560 120.300 -0.325 0.000 2.365 83 Y HA -0.012 4.518 4.550 -0.032 0.000 0.293 83 Y C 1.107 176.683 175.900 -0.540 0.000 1.119 83 Y CA 0.607 58.357 58.100 -0.584 0.000 1.203 83 Y CB 0.325 38.126 38.460 -1.099 0.000 1.026 83 Y HN 0.134 nan 8.280 nan 0.000 0.549 84 F N -3.848 116.256 119.950 0.256 0.000 2.746 84 F HA 0.267 4.772 4.527 -0.035 0.000 0.320 84 F C 0.045 176.107 175.800 0.436 0.000 1.097 84 F CA -0.576 57.659 58.000 0.392 0.000 1.195 84 F CB 0.243 39.358 39.000 0.191 0.000 1.056 84 F HN -0.229 nan 8.300 nan 0.000 0.562 85 F N 2.327 122.325 119.950 0.080 0.000 2.523 85 F HA 0.460 4.964 4.527 -0.038 0.000 0.322 85 F C -0.326 175.288 175.800 -0.309 0.000 1.361 85 F CA -0.597 57.384 58.000 -0.032 0.000 1.151 85 F CB -0.027 39.009 39.000 0.060 0.000 1.391 85 F HN -0.235 nan 8.300 nan 0.000 0.566 86 Q N 1.490 120.750 119.800 -0.899 0.000 2.348 86 Q HA 0.316 4.635 4.340 -0.035 0.000 0.271 86 Q C -0.222 175.313 176.000 -0.775 0.000 1.067 86 Q CA -0.787 54.463 55.803 -0.922 0.000 0.839 86 Q CB 2.039 30.021 28.738 -1.260 0.000 1.354 86 Q HN 0.498 nan 8.270 nan 0.000 0.447 87 E N -0.084 119.847 120.200 -0.448 0.000 2.442 87 E HA 0.205 4.534 4.350 -0.035 0.000 0.262 87 E C 0.629 177.113 176.600 -0.192 0.000 1.004 87 E CA 0.931 57.146 56.400 -0.309 0.000 0.928 87 E CB 0.226 29.793 29.700 -0.221 0.000 0.937 87 E HN 0.900 nan 8.360 nan 0.000 0.446 88 G N 2.390 111.100 108.800 -0.150 0.000 2.258 88 G HA2 -0.274 3.665 3.960 -0.035 0.000 0.233 88 G HA3 -0.274 3.665 3.960 -0.035 0.000 0.233 88 G C -0.018 174.936 174.900 0.090 0.000 1.006 88 G CA -0.376 44.706 45.100 -0.030 0.000 0.620 88 G HN 0.403 nan 8.290 nan 0.000 0.511 89 F N 0.880 120.731 119.950 -0.165 0.000 2.529 89 F HA 0.571 5.080 4.527 -0.030 0.000 0.365 89 F C 0.850 176.566 175.800 -0.142 0.000 1.102 89 F CA -1.227 56.740 58.000 -0.056 0.000 1.271 89 F CB 0.167 39.168 39.000 0.001 0.000 1.120 89 F HN 0.138 nan 8.300 nan 0.000 0.579 90 W N 5.116 126.511 121.300 0.159 0.000 2.375 90 W HA 0.665 5.307 4.660 -0.030 0.000 0.336 90 W C -0.079 176.506 176.519 0.110 0.000 1.160 90 W CA -0.599 56.810 57.345 0.106 0.000 1.266 90 W CB 1.130 30.624 29.460 0.056 0.000 1.195 90 W HN 0.325 nan 8.180 nan 0.000 0.599 91 M N 1.286 121.097 119.600 0.351 0.000 2.520 91 M HA 0.497 4.956 4.480 -0.035 0.000 0.280 91 M C -1.574 174.814 176.300 0.146 0.000 1.232 91 M CA -0.934 54.498 55.300 0.219 0.000 0.892 91 M CB 1.922 34.627 32.600 0.176 0.000 1.728 91 M HN 0.226 nan 8.290 nan 0.000 0.475 92 N N 2.210 120.947 118.700 0.063 0.000 2.419 92 N HA 0.638 5.357 4.740 -0.035 0.000 0.277 92 N C -1.388 174.033 175.510 -0.148 0.000 1.006 92 N CA -0.242 52.791 53.050 -0.028 0.000 0.923 92 N CB 2.046 40.541 38.487 0.013 0.000 1.140 92 N HN 0.647 nan 8.380 nan 0.000 0.488 93 I N 1.227 121.553 120.570 -0.406 0.000 2.460 93 I HA 0.404 4.553 4.170 -0.035 0.000 0.298 93 I C 0.456 176.252 176.117 -0.535 0.000 0.989 93 I CA -0.745 60.241 61.300 -0.524 0.000 1.173 93 I CB 1.943 39.441 38.000 -0.837 0.000 1.338 93 I HN 0.178 nan 8.210 nan 0.000 0.456 94 R N 4.421 124.707 120.500 -0.356 0.000 2.451 94 R HA 0.765 5.084 4.340 -0.035 0.000 0.307 94 R C -1.282 174.872 176.300 -0.243 0.000 0.965 94 R CA -0.356 55.507 56.100 -0.394 0.000 0.865 94 R CB 1.644 31.711 30.300 -0.388 0.000 1.174 94 R HN 0.819 nan 8.270 nan 0.000 0.455 95 A N 5.025 127.736 122.820 -0.182 0.000 2.322 95 A HA 0.681 4.980 4.320 -0.035 0.000 0.327 95 A C -0.720 176.806 177.584 -0.095 0.000 1.134 95 A CA -0.793 51.182 52.037 -0.102 0.000 0.831 95 A CB 0.957 19.921 19.000 -0.060 0.000 1.288 95 A HN 0.560 nan 8.150 nan 0.000 0.472 96 I N 0.355 120.888 120.570 -0.063 0.000 2.648 96 I HA 0.628 4.777 4.170 -0.035 0.000 0.304 96 I C 0.331 176.435 176.117 -0.022 0.000 1.009 96 I CA -0.423 60.852 61.300 -0.041 0.000 1.114 96 I CB 1.446 39.427 38.000 -0.031 0.000 1.293 96 I HN 0.575 nan 8.210 nan 0.000 0.449 97 S N 5.135 120.827 115.700 -0.013 0.000 2.547 97 S HA 0.614 5.063 4.470 -0.035 0.000 0.281 97 S C -2.183 172.416 174.600 -0.002 0.000 1.118 97 S CA -1.171 57.028 58.200 -0.003 0.000 0.947 97 S CB 2.167 65.367 63.200 -0.000 0.000 1.053 97 S HN 0.498 nan 8.310 nan 0.000 0.482 98 P HA 0.068 nan 4.420 nan 0.000 0.245 98 P C 0.171 177.471 177.300 -0.000 0.000 1.206 98 P CA -0.164 62.935 63.100 -0.002 0.000 0.781 98 P CB 0.011 31.709 31.700 -0.003 0.000 0.994 99 R N 1.068 121.569 120.500 0.002 0.000 2.480 99 R HA 0.275 4.594 4.340 -0.035 0.000 0.303 99 R C 1.045 177.346 176.300 0.001 0.000 0.985 99 R CA 1.191 57.293 56.100 0.003 0.000 1.051 99 R CB -0.619 29.684 30.300 0.005 0.000 0.935 99 R HN 0.240 nan 8.270 nan 0.000 0.410 100 G N 3.749 112.549 108.800 0.001 0.000 2.531 100 G HA2 -0.309 3.630 3.960 -0.035 0.000 0.274 100 G HA3 -0.309 3.630 3.960 -0.035 0.000 0.274 100 G C 0.097 174.996 174.900 -0.002 0.000 1.159 100 G CA 0.171 45.271 45.100 -0.001 0.000 0.969 100 G HN 0.664 nan 8.290 nan 0.000 0.554 101 E N 2.554 122.752 120.200 -0.004 0.000 2.476 101 E HA 0.411 4.740 4.350 -0.035 0.000 0.191 101 E C 1.212 177.808 176.600 -0.007 0.000 1.064 101 E CA 1.247 57.644 56.400 -0.006 0.000 0.866 101 E CB -0.075 29.619 29.700 -0.009 0.000 0.952 101 E HN 2.035 nan 8.360 nan 0.000 0.492 102 G N 0.238 109.035 108.800 -0.005 0.000 2.497 102 G HA2 0.269 4.208 3.960 -0.035 0.000 0.686 102 G HA3 0.269 4.208 3.960 -0.035 0.000 0.686 102 G C -1.151 173.748 174.900 -0.001 0.000 1.288 102 G CA -0.551 44.546 45.100 -0.005 0.000 0.899 102 G HN 0.427 nan 8.290 nan 0.000 0.608 103 A N -0.495 122.326 122.820 0.002 0.000 2.604 103 A HA 0.857 5.156 4.320 -0.035 0.000 0.295 103 A C -1.001 176.593 177.584 0.016 0.000 1.067 103 A CA -0.536 51.509 52.037 0.013 0.000 0.683 103 A CB 1.296 20.305 19.000 0.015 0.000 1.281 103 A HN 1.573 nan 8.150 nan 0.000 0.407 104 L N 1.259 122.510 121.223 0.047 0.000 2.341 104 L HA 0.614 4.933 4.340 -0.035 0.000 0.278 104 L C -1.245 175.675 176.870 0.083 0.000 1.005 104 L CA -0.680 54.183 54.840 0.039 0.000 0.818 104 L CB 1.756 43.893 42.059 0.130 0.000 1.259 104 L HN 0.579 nan 8.230 nan 0.000 0.418 105 I N 1.998 122.562 120.570 -0.009 0.000 2.362 105 I HA 0.328 4.476 4.170 -0.035 0.000 0.289 105 I C -0.440 175.697 176.117 0.034 0.000 0.994 105 I CA -0.156 61.199 61.300 0.091 0.000 1.158 105 I CB 1.191 39.244 38.000 0.088 0.000 1.315 105 I HN 0.405 nan 8.210 nan 0.000 0.451 106 H N 6.673 125.836 119.070 0.154 0.000 2.495 106 H HA 0.813 5.348 4.556 -0.035 0.000 0.348 106 H C -0.829 174.653 175.328 0.257 0.000 1.113 106 H CA -0.557 55.556 56.048 0.107 0.000 1.195 106 H CB 1.435 31.220 29.762 0.040 0.000 1.521 106 H HN 0.462 nan 8.280 nan 0.000 0.509 107 F N -1.065 118.962 119.950 0.127 0.000 2.807 107 F HA 0.544 5.048 4.527 -0.037 0.000 0.316 107 F C -1.425 174.450 175.800 0.125 0.000 1.162 107 F CA -1.384 56.680 58.000 0.107 0.000 0.910 107 F CB 1.445 40.490 39.000 0.074 0.000 1.314 107 F HN 0.354 nan 8.300 nan 0.000 0.454 108 R N 1.441 122.114 120.500 0.289 0.000 2.460 108 R HA 0.767 5.086 4.340 -0.035 0.000 0.303 108 R C -1.334 175.232 176.300 0.443 0.000 0.968 108 R CA -0.436 55.821 56.100 0.261 0.000 0.889 108 R CB 1.780 32.236 30.300 0.261 0.000 1.123 108 R HN 0.921 nan 8.270 nan 0.000 0.455 109 S N 2.004 117.917 115.700 0.356 0.000 2.564 109 S HA 0.265 4.714 4.470 -0.035 0.000 0.274 109 S C -1.702 172.886 174.600 -0.021 0.000 1.124 109 S CA -0.764 57.595 58.200 0.266 0.000 0.869 109 S CB 1.742 65.118 63.200 0.293 0.000 1.105 109 S HN 0.675 nan 8.310 nan 0.000 0.472 110 Q N 2.668 122.218 119.800 -0.416 0.000 2.312 110 Q HA 0.557 4.876 4.340 -0.035 0.000 0.263 110 Q C -1.254 174.526 176.000 -0.367 0.000 0.995 110 Q CA -0.895 54.422 55.803 -0.811 0.000 0.853 110 Q CB 1.290 29.079 28.738 -1.582 0.000 1.300 110 Q HN 0.628 nan 8.270 nan 0.000 0.448 111 L N 5.331 126.363 121.223 -0.319 0.000 2.485 111 L HA 0.063 4.382 4.340 -0.035 0.000 0.279 111 L C 0.274 176.983 176.870 -0.269 0.000 1.124 111 L CA 0.474 55.155 54.840 -0.264 0.000 0.888 111 L CB 0.437 42.259 42.059 -0.395 0.000 1.217 111 L HN 0.955 nan 8.230 nan 0.000 0.464 112 M N 3.470 122.953 119.600 -0.196 0.000 2.299 112 M HA 0.152 4.611 4.480 -0.035 0.000 0.264 112 M C 0.322 176.201 176.300 -0.701 0.000 1.095 112 M CA 1.129 56.202 55.300 -0.378 0.000 1.165 112 M CB -0.621 31.897 32.600 -0.137 0.000 1.349 112 M HN 0.490 nan 8.290 nan 0.000 0.446 113 H N -1.140 117.859 119.070 -0.118 0.000 2.996 113 H HA 0.551 5.089 4.556 -0.031 0.000 0.368 113 H C -0.995 174.309 175.328 -0.039 0.000 1.185 113 H CA -0.650 55.284 56.048 -0.190 0.000 1.160 113 H CB 2.433 31.899 29.762 -0.494 0.000 1.820 113 H HN 0.058 nan 8.280 nan 0.000 0.547 114 I N 2.933 123.546 120.570 0.070 0.000 2.509 114 I HA 0.313 4.462 4.170 -0.035 0.000 0.293 114 I C -0.567 175.603 176.117 0.089 0.000 1.020 114 I CA -0.602 60.766 61.300 0.113 0.000 1.088 114 I CB 2.284 40.312 38.000 0.048 0.000 1.267 114 I HN 0.159 nan 8.210 nan 0.000 0.430 115 L N 5.034 126.346 121.223 0.150 0.000 2.354 115 L HA 0.398 4.717 4.340 -0.035 0.000 0.269 115 L C 0.027 176.945 176.870 0.079 0.000 1.005 115 L CA -0.412 54.485 54.840 0.094 0.000 0.819 115 L CB 2.286 44.433 42.059 0.147 0.000 1.311 115 L HN 0.535 nan 8.230 nan 0.000 0.423 116 Q N 0.064 119.889 119.800 0.041 0.000 2.391 116 Q HA 0.206 4.525 4.340 -0.035 0.000 0.243 116 Q C -0.581 175.433 176.000 0.024 0.000 0.874 116 Q CA 0.657 56.478 55.803 0.031 0.000 0.950 116 Q CB 0.959 29.706 28.738 0.015 0.000 1.103 116 Q HN 0.372 nan 8.270 nan 0.000 0.544 117 E N -0.703 119.509 120.200 0.019 0.000 2.266 117 E HA 0.263 4.592 4.350 -0.035 0.000 0.268 117 E C -2.016 174.595 176.600 0.020 0.000 0.879 117 E CA -1.769 54.639 56.400 0.013 0.000 0.762 117 E CB 1.493 31.194 29.700 0.001 0.000 1.199 117 E HN -0.108 nan 8.360 nan 0.000 0.422 118 P HA -0.029 nan 4.420 nan 0.000 0.223 118 P C 0.107 177.417 177.300 0.015 0.000 1.151 118 P CA 0.587 63.696 63.100 0.014 0.000 0.787 118 P CB 0.558 32.266 31.700 0.014 0.000 0.788 119 V N -1.575 118.354 119.914 0.025 0.000 3.087 119 V HA 0.464 4.563 4.120 -0.035 0.000 0.306 119 V C -2.921 173.195 176.094 0.037 0.000 1.187 119 V CA -2.759 59.554 62.300 0.022 0.000 0.999 119 V CB 2.586 34.416 31.823 0.012 0.000 1.049 119 V HN -0.254 nan 8.190 nan 0.000 0.431 120 P HA 0.472 nan 4.420 nan 0.000 0.271 120 P C -0.910 176.424 177.300 0.057 0.000 1.226 120 P CA 0.043 63.174 63.100 0.051 0.000 0.765 120 P CB 0.338 32.061 31.700 0.037 0.000 0.835 121 M N 1.136 120.793 119.600 0.096 0.000 2.562 121 M HA 0.808 5.267 4.480 -0.035 0.000 0.281 121 M C -1.860 174.527 176.300 0.146 0.000 1.195 121 M CA -1.116 54.225 55.300 0.069 0.000 0.888 121 M CB 2.064 34.643 32.600 -0.035 0.000 1.731 121 M HN 0.184 nan 8.290 nan 0.000 0.493 122 A N 1.542 124.433 122.820 0.118 0.000 2.337 122 A HA 0.933 5.232 4.320 -0.035 0.000 0.331 122 A C -1.738 175.850 177.584 0.006 0.000 1.137 122 A CA -0.580 51.576 52.037 0.198 0.000 0.807 122 A CB 0.909 20.108 19.000 0.333 0.000 1.250 122 A HN 0.742 nan 8.150 nan 0.000 0.468 123 F N 1.529 121.477 119.950 -0.004 0.000 2.403 123 F HA 0.497 5.010 4.527 -0.024 0.000 0.355 123 F C -0.385 175.455 175.800 0.068 0.000 1.119 123 F CA -0.556 57.431 58.000 -0.021 0.000 1.007 123 F CB 1.589 40.388 39.000 -0.336 0.000 1.194 123 F HN 0.267 nan 8.300 nan 0.000 0.443 124 L N 2.151 123.553 121.223 0.298 0.000 2.358 124 L HA 0.544 4.863 4.340 -0.035 0.000 0.268 124 L C 0.304 177.372 176.870 0.330 0.000 1.032 124 L CA -0.611 54.374 54.840 0.242 0.000 0.805 124 L CB 1.792 43.978 42.059 0.211 0.000 1.253 124 L HN 0.589 nan 8.230 nan 0.000 0.452 125 S N 0.740 116.553 115.700 0.188 0.000 2.617 125 S HA 0.697 5.146 4.470 -0.035 0.000 0.269 125 S C -0.250 174.437 174.600 0.144 0.000 1.292 125 S CA -0.591 57.691 58.200 0.138 0.000 1.010 125 S CB 0.529 63.744 63.200 0.025 0.000 0.944 125 S HN 0.378 nan 8.310 nan 0.000 0.536 126 I N 2.949 123.558 120.570 0.066 0.000 2.362 126 I HA 0.372 4.521 4.170 -0.035 0.000 0.289 126 I C -1.938 174.190 176.117 0.018 0.000 0.994 126 I CA -2.267 59.040 61.300 0.012 0.000 1.158 126 I CB 1.827 39.807 38.000 -0.034 0.000 1.315 126 I HN 0.599 nan 8.210 nan 0.000 0.451 127 P HA 0.166 nan 4.420 nan 0.000 0.276 127 P C 0.052 177.355 177.300 0.006 0.000 1.252 127 P CA -0.309 62.833 63.100 0.070 0.000 0.802 127 P CB 1.126 32.913 31.700 0.144 0.000 1.035 128 N N 0.034 118.749 118.700 0.024 0.000 2.120 128 N HA -0.091 4.627 4.740 -0.035 0.000 0.188 128 N C 0.474 175.978 175.510 -0.010 0.000 1.024 128 N CA 1.634 54.686 53.050 0.005 0.000 0.852 128 N CB -0.185 38.312 38.487 0.016 0.000 1.003 128 N HN 0.678 nan 8.380 nan 0.000 0.424 129 T N -3.444 111.112 114.554 0.003 0.000 2.887 129 T HA 0.678 5.007 4.350 -0.035 0.000 0.292 129 T C -0.393 174.314 174.700 0.011 0.000 1.087 129 T CA -0.967 61.132 62.100 -0.002 0.000 1.009 129 T CB 1.966 70.843 68.868 0.014 0.000 1.203 129 T HN -0.037 nan 8.240 nan 0.000 0.518 130 M N 0.771 120.378 119.600 0.012 0.000 2.550 130 M HA 0.410 4.869 4.480 -0.035 0.000 0.292 130 M C -1.064 175.286 176.300 0.084 0.000 1.221 130 M CA -0.776 54.565 55.300 0.068 0.000 0.873 130 M CB 3.000 35.593 32.600 -0.012 0.000 1.727 130 M HN 0.610 nan 8.290 nan 0.000 0.459 131 Q N 1.582 121.464 119.800 0.137 0.000 2.278 131 Q HA 0.554 4.872 4.340 -0.035 0.000 0.257 131 Q C -1.234 174.844 176.000 0.131 0.000 0.928 131 Q CA -0.605 55.261 55.803 0.105 0.000 0.932 131 Q CB 2.328 31.117 28.738 0.085 0.000 1.221 131 Q HN 0.442 nan 8.270 nan 0.000 0.434 132 V N 2.249 122.213 119.914 0.083 0.000 2.370 132 V HA 0.298 4.397 4.120 -0.035 0.000 0.283 132 V C -0.310 175.823 176.094 0.064 0.000 1.023 132 V CA -0.506 61.842 62.300 0.081 0.000 0.857 132 V CB 1.669 33.520 31.823 0.046 0.000 0.985 132 V HN 0.695 nan 8.190 nan 0.000 0.443 133 S N 4.594 120.344 115.700 0.084 0.000 2.474 133 S HA 0.407 4.856 4.470 -0.035 0.000 0.321 133 S C -0.388 174.234 174.600 0.036 0.000 1.080 133 S CA -0.737 57.493 58.200 0.050 0.000 1.106 133 S CB 1.203 64.436 63.200 0.055 0.000 0.984 133 S HN 0.670 nan 8.310 nan 0.000 0.464 134 Q N 2.603 122.412 119.800 0.014 0.000 2.313 134 Q HA 0.322 4.641 4.340 -0.035 0.000 0.266 134 Q C -0.132 175.865 176.000 -0.005 0.000 0.989 134 Q CA 0.149 55.955 55.803 0.005 0.000 0.890 134 Q CB 0.604 29.341 28.738 -0.002 0.000 1.200 134 Q HN 0.606 nan 8.270 nan 0.000 0.396 135 L N 2.397 123.615 121.223 -0.008 0.000 2.421 135 L HA 0.400 4.719 4.340 -0.035 0.000 0.263 135 L C 0.820 177.672 176.870 -0.029 0.000 1.122 135 L CA -0.606 54.221 54.840 -0.023 0.000 0.804 135 L CB 0.652 42.697 42.059 -0.023 0.000 1.150 135 L HN 0.379 nan 8.230 nan 0.000 0.457 136 R N 0.763 121.236 120.500 -0.046 0.000 2.531 136 R HA 0.146 4.465 4.340 -0.035 0.000 0.273 136 R C 0.782 177.061 176.300 -0.035 0.000 1.070 136 R CA -0.617 55.457 56.100 -0.043 0.000 1.112 136 R CB 1.064 31.328 30.300 -0.060 0.000 1.049 136 R HN 0.493 nan 8.270 nan 0.000 0.508 137 K N 1.113 121.499 120.400 -0.023 0.000 2.057 137 K HA -0.158 4.140 4.320 -0.035 0.000 0.207 137 K C -0.008 176.587 176.600 -0.008 0.000 1.049 137 K CA 1.550 57.830 56.287 -0.012 0.000 0.931 137 K CB 0.230 32.726 32.500 -0.007 0.000 0.714 137 K HN 0.367 nan 8.250 nan 0.000 0.440 138 E N 1.180 121.372 120.200 -0.014 0.000 2.256 138 E HA 0.241 4.570 4.350 -0.035 0.000 0.243 138 E C -2.632 173.943 176.600 -0.042 0.000 0.925 138 E CA -2.657 53.743 56.400 -0.001 0.000 0.748 138 E CB 1.426 31.133 29.700 0.012 0.000 1.206 138 E HN 0.047 nan 8.360 nan 0.000 0.428 139 P HA 0.066 nan 4.420 nan 0.000 0.265 139 P C -0.773 176.316 177.300 -0.351 0.000 1.193 139 P CA 0.123 63.072 63.100 -0.251 0.000 0.765 139 P CB 0.598 32.103 31.700 -0.325 0.000 0.823 140 R N 2.448 122.713 120.500 -0.392 0.000 2.407 140 R HA 0.527 4.846 4.340 -0.035 0.000 0.303 140 R C -0.601 175.422 176.300 -0.463 0.000 0.981 140 R CA -0.498 55.438 56.100 -0.274 0.000 0.905 140 R CB 0.839 31.066 30.300 -0.122 0.000 1.099 140 R HN 0.387 nan 8.270 nan 0.000 0.459 141 F N 1.136 121.102 119.950 0.028 0.000 2.469 141 F HA 0.272 4.778 4.527 -0.036 0.000 0.332 141 F C 0.686 176.515 175.800 0.049 0.000 1.103 141 F CA -0.808 57.218 58.000 0.043 0.000 0.979 141 F CB 1.560 40.587 39.000 0.044 0.000 1.137 141 F HN 0.217 nan 8.300 nan 0.000 0.463 142 E N 4.699 125.024 120.200 0.208 0.000 2.227 142 E HA 0.592 4.921 4.350 -0.035 0.000 0.282 142 E C -0.912 175.781 176.600 0.155 0.000 1.015 142 E CA -0.383 56.101 56.400 0.140 0.000 0.823 142 E CB 1.731 31.487 29.700 0.093 0.000 1.081 142 E HN 0.456 nan 8.360 nan 0.000 0.396 143 L N 0.494 121.792 121.223 0.124 0.000 2.656 143 L HA 0.500 4.819 4.340 -0.035 0.000 0.252 143 L C -0.946 175.981 176.870 0.095 0.000 1.129 143 L CA -1.189 53.717 54.840 0.110 0.000 0.962 143 L CB 0.657 42.783 42.059 0.111 0.000 1.565 143 L HN 0.414 nan 8.230 nan 0.000 0.389 144 N N -1.029 117.727 118.700 0.094 0.000 2.884 144 N HA 0.501 5.220 4.740 -0.035 0.000 0.211 144 N C -1.931 173.642 175.510 0.106 0.000 1.442 144 N CA -0.365 52.743 53.050 0.096 0.000 0.757 144 N CB 0.015 38.552 38.487 0.083 0.000 1.461 144 N HN 0.562 nan 8.380 nan 0.000 0.557 145 L N 0.885 122.176 121.223 0.113 0.000 2.280 145 L HA 0.829 5.148 4.340 -0.035 0.000 0.287 145 L C 0.514 177.457 176.870 0.122 0.000 1.023 145 L CA -1.125 53.792 54.840 0.129 0.000 0.819 145 L CB 1.515 43.653 42.059 0.131 0.000 1.212 145 L HN 0.498 nan 8.230 nan 0.000 0.420 146 A N 2.692 125.609 122.820 0.161 0.000 2.425 146 A HA 0.757 5.056 4.320 -0.035 0.000 0.242 146 A C 0.557 178.141 177.584 -0.001 0.000 1.077 146 A CA 0.656 52.792 52.037 0.165 0.000 0.781 146 A CB 0.554 19.729 19.000 0.292 0.000 1.020 146 A HN 0.872 nan 8.150 nan 0.000 0.494 147 G N 0.678 109.347 108.800 -0.217 0.000 2.494 147 G HA2 0.540 4.479 3.960 -0.035 0.000 0.308 147 G HA3 0.540 4.479 3.960 -0.035 0.000 0.308 147 G C -1.655 172.943 174.900 -0.503 0.000 1.263 147 G CA -0.702 43.959 45.100 -0.732 0.000 0.840 147 G HN 0.615 nan 8.290 nan 0.000 0.479 148 K N -0.195 119.918 120.400 -0.477 0.000 2.375 148 K HA 0.683 4.982 4.320 -0.035 0.000 0.249 148 K C -1.060 175.386 176.600 -0.257 0.000 0.942 148 K CA -0.685 55.441 56.287 -0.268 0.000 0.806 148 K CB 2.484 34.852 32.500 -0.220 0.000 1.227 148 K HN 0.358 nan 8.250 nan 0.000 0.430 149 V N 2.936 122.730 119.914 -0.199 0.000 2.370 149 V HA 0.303 4.402 4.120 -0.035 0.000 0.283 149 V C -0.461 175.543 176.094 -0.150 0.000 1.023 149 V CA -0.997 61.139 62.300 -0.274 0.000 0.857 149 V CB 1.271 32.894 31.823 -0.335 0.000 0.985 149 V HN 0.519 nan 8.190 nan 0.000 0.443 150 L N 6.455 127.597 121.223 -0.135 0.000 2.272 150 L HA 0.707 5.026 4.340 -0.035 0.000 0.289 150 L C -1.048 175.871 176.870 0.082 0.000 1.032 150 L CA -0.112 54.706 54.840 -0.037 0.000 0.810 150 L CB 0.870 42.893 42.059 -0.059 0.000 1.205 150 L HN 0.599 nan 8.230 nan 0.000 0.422 151 F N 5.037 124.992 119.950 0.009 0.000 2.588 151 F HA 0.323 4.829 4.527 -0.035 0.000 0.318 151 F C 0.092 175.968 175.800 0.125 0.000 1.155 151 F CA -0.697 57.344 58.000 0.068 0.000 0.967 151 F CB 1.082 40.176 39.000 0.157 0.000 1.236 151 F HN 0.714 nan 8.300 nan 0.000 0.455 152 D N 4.841 124.822 120.400 -0.698 0.000 2.697 152 D HA -0.262 4.357 4.640 -0.035 0.000 0.238 152 D C 0.474 176.646 176.300 -0.212 0.000 1.152 152 D CA 2.029 55.671 54.000 -0.596 0.000 0.666 152 D CB -0.709 39.494 40.800 -0.996 0.000 1.037 152 D HN 0.964 nan 8.370 nan 0.000 0.423 153 E N -2.485 117.652 120.200 -0.105 0.000 3.799 153 E HA -0.353 3.976 4.350 -0.035 0.000 0.320 153 E C 0.149 176.779 176.600 0.051 0.000 0.760 153 E CA 1.332 57.717 56.400 -0.025 0.000 1.153 153 E CB -1.272 28.412 29.700 -0.027 0.000 1.589 153 E HN 0.839 nan 8.360 nan 0.000 0.448 154 H N 0.386 119.454 119.070 -0.005 0.000 2.472 154 H HA 0.534 5.069 4.556 -0.035 0.000 0.338 154 H C -0.325 175.060 175.328 0.096 0.000 1.133 154 H CA -0.487 55.594 56.048 0.055 0.000 1.216 154 H CB 0.882 30.697 29.762 0.089 0.000 1.497 154 H HN -0.059 nan 8.280 nan 0.000 0.500 155 R N 2.968 123.070 120.500 -0.663 0.000 2.562 155 R HA 0.564 4.883 4.340 -0.035 0.000 0.298 155 R C -0.641 175.314 176.300 -0.576 0.000 0.961 155 R CA -0.743 55.089 56.100 -0.446 0.000 0.881 155 R CB 2.064 32.242 30.300 -0.204 0.000 1.159 155 R HN 0.839 nan 8.270 nan 0.000 0.450 156 G N 0.905 109.592 108.800 -0.189 0.000 2.658 156 G HA2 0.289 4.228 3.960 -0.035 0.000 0.292 156 G HA3 0.289 4.228 3.960 -0.035 0.000 0.292 156 G C -1.160 173.771 174.900 0.052 0.000 1.320 156 G CA -0.572 44.539 45.100 0.018 0.000 0.933 156 G HN 0.414 nan 8.290 nan 0.000 0.476 157 D N -0.797 119.668 120.400 0.107 0.000 2.313 157 D HA 0.500 5.119 4.640 -0.035 0.000 0.247 157 D C 0.419 176.800 176.300 0.136 0.000 1.094 157 D CA 0.344 54.406 54.000 0.103 0.000 0.925 157 D CB 1.633 42.512 40.800 0.132 0.000 1.188 157 D HN 0.711 nan 8.370 nan 0.000 0.430 158 C N -0.501 118.858 119.300 0.099 0.000 3.320 158 C HA 0.730 5.169 4.460 -0.035 0.000 0.335 158 C C -1.157 173.913 174.990 0.133 0.000 1.430 158 C CA -0.846 58.270 59.018 0.163 0.000 1.271 158 C CB 1.584 29.378 27.740 0.090 0.000 1.609 158 C HN 0.743 nan 8.230 nan 0.000 0.457 159 E N 0.756 121.077 120.200 0.202 0.000 2.263 159 E HA 0.567 4.895 4.350 -0.035 0.000 0.268 159 E C -1.729 174.989 176.600 0.198 0.000 0.884 159 E CA -0.609 55.890 56.400 0.165 0.000 0.766 159 E CB 1.627 31.426 29.700 0.165 0.000 1.196 159 E HN 0.781 nan 8.360 nan 0.000 0.416 160 L N 5.054 126.363 121.223 0.143 0.000 2.360 160 L HA 0.313 4.632 4.340 -0.035 0.000 0.276 160 L C 0.499 177.456 176.870 0.146 0.000 1.121 160 L CA 0.401 55.337 54.840 0.160 0.000 0.845 160 L CB 0.515 42.635 42.059 0.101 0.000 1.143 160 L HN 0.645 nan 8.230 nan 0.000 0.452 161 R N 2.120 122.711 120.500 0.152 0.000 2.316 161 R HA 0.323 4.642 4.340 -0.035 0.000 0.201 161 R C -0.458 175.902 176.300 0.099 0.000 0.888 161 R CA 0.048 56.212 56.100 0.106 0.000 1.041 161 R CB 0.344 30.687 30.300 0.071 0.000 1.115 161 R HN 0.681 nan 8.270 nan 0.000 0.559 162 D N 0.170 120.639 120.400 0.116 0.000 2.947 162 D HA 0.323 4.942 4.640 -0.035 0.000 0.224 162 D C -1.629 174.757 176.300 0.143 0.000 1.230 162 D CA -0.554 53.512 54.000 0.109 0.000 0.871 162 D CB 1.862 42.697 40.800 0.058 0.000 1.671 162 D HN -0.137 nan 8.370 nan 0.000 0.507 163 L N 2.487 123.822 121.223 0.187 0.000 2.482 163 L HA 0.622 4.941 4.340 -0.035 0.000 0.263 163 L C -1.340 175.713 176.870 0.304 0.000 0.957 163 L CA -0.113 54.868 54.840 0.235 0.000 0.836 163 L CB 1.868 44.058 42.059 0.219 0.000 1.324 163 L HN 0.479 nan 8.230 nan 0.000 0.406 164 S N 2.950 118.807 115.700 0.262 0.000 2.661 164 S HA 0.596 5.044 4.470 -0.035 0.000 0.285 164 S C 0.632 175.406 174.600 0.291 0.000 1.138 164 S CA -0.829 57.521 58.200 0.251 0.000 0.855 164 S CB 1.876 65.141 63.200 0.109 0.000 1.136 164 S HN 0.704 nan 8.310 nan 0.000 0.484 165 R N 0.539 121.177 120.500 0.231 0.000 2.249 165 R HA -0.042 4.276 4.340 -0.035 0.000 0.230 165 R C 1.777 178.256 176.300 0.299 0.000 1.121 165 R CA 1.666 57.893 56.100 0.212 0.000 0.997 165 R CB -0.320 30.056 30.300 0.128 0.000 0.867 165 R HN 0.813 nan 8.270 nan 0.000 0.465 166 S N -2.083 113.754 115.700 0.229 0.000 2.506 166 S HA 0.290 4.739 4.470 -0.035 0.000 0.219 166 S C 0.703 175.218 174.600 -0.141 0.000 1.031 166 S CA 0.022 58.316 58.200 0.157 0.000 0.911 166 S CB 1.407 64.637 63.200 0.051 0.000 0.812 166 S HN 0.323 nan 8.310 nan 0.000 0.497 167 G N 0.020 108.580 108.800 -0.399 0.000 2.550 167 G HA2 0.539 4.478 3.960 -0.035 0.000 0.293 167 G HA3 0.539 4.478 3.960 -0.035 0.000 0.293 167 G C -1.164 173.381 174.900 -0.592 0.000 1.402 167 G CA -0.195 44.319 45.100 -0.977 0.000 0.784 167 G HN 1.031 nan 8.290 nan 0.000 0.482 168 C N -1.520 117.511 119.300 -0.448 0.000 3.314 168 C HA 0.942 5.381 4.460 -0.035 0.000 0.344 168 C C -0.894 174.116 174.990 0.033 0.000 1.461 168 C CA -1.222 57.760 59.018 -0.060 0.000 1.249 168 C CB 1.256 29.089 27.740 0.156 0.000 1.632 168 C HN 1.012 nan 8.230 nan 0.000 0.452 169 R N 0.436 121.001 120.500 0.109 0.000 2.561 169 R HA 0.799 5.118 4.340 -0.035 0.000 0.297 169 R C -1.380 175.045 176.300 0.208 0.000 0.969 169 R CA -0.143 56.006 56.100 0.082 0.000 0.879 169 R CB 1.935 32.238 30.300 0.005 0.000 1.178 169 R HN 0.822 nan 8.270 nan 0.000 0.445 170 F N 1.292 121.288 119.950 0.076 0.000 2.626 170 F HA 0.704 5.210 4.527 -0.035 0.000 0.311 170 F C -0.857 175.035 175.800 0.154 0.000 1.088 170 F CA -1.448 56.610 58.000 0.096 0.000 0.949 170 F CB 1.189 40.237 39.000 0.079 0.000 1.322 170 F HN 0.380 nan 8.300 nan 0.000 0.461 171 I N 0.416 121.156 120.570 0.284 0.000 2.846 171 I HA 0.946 5.095 4.170 -0.035 0.000 0.307 171 I C -0.705 175.643 176.117 0.384 0.000 1.053 171 I CA -0.776 60.659 61.300 0.225 0.000 1.050 171 I CB 2.332 40.420 38.000 0.147 0.000 1.239 171 I HN 0.923 nan 8.210 nan 0.000 0.439 172 T N 0.555 115.334 114.554 0.375 0.000 2.865 172 T HA 0.618 4.947 4.350 -0.035 0.000 0.294 172 T C -3.024 171.837 174.700 0.268 0.000 1.119 172 T CA -2.084 60.238 62.100 0.369 0.000 1.007 172 T CB 1.513 70.681 68.868 0.500 0.000 1.225 172 T HN 0.451 nan 8.240 nan 0.000 0.515 173 P HA 0.204 nan 4.420 nan 0.000 0.266 173 P C -1.651 175.721 177.300 0.121 0.000 1.215 173 P CA -1.250 61.936 63.100 0.144 0.000 0.763 173 P CB 0.303 32.077 31.700 0.124 0.000 0.806 174 P HA -0.118 nan 4.420 nan 0.000 0.222 174 P C 0.541 177.854 177.300 0.021 0.000 1.142 174 P CA 1.363 64.487 63.100 0.039 0.000 0.788 174 P CB 0.231 31.922 31.700 -0.015 0.000 0.767 175 L N -1.831 119.407 121.223 0.026 0.000 2.857 175 L HA 0.341 4.660 4.340 -0.035 0.000 0.249 175 L C 1.480 178.368 176.870 0.030 0.000 1.172 175 L CA -0.446 54.402 54.840 0.014 0.000 0.980 175 L CB 0.194 42.254 42.059 0.002 0.000 1.299 175 L HN -0.050 nan 8.230 nan 0.000 0.535 176 G N -0.117 108.717 108.800 0.057 0.000 2.543 176 G HA2 0.179 4.117 3.960 -0.035 0.000 0.267 176 G HA3 0.179 4.117 3.960 -0.035 0.000 0.267 176 G C -0.468 174.444 174.900 0.020 0.000 1.406 176 G CA -0.509 44.634 45.100 0.072 0.000 1.048 176 G HN 0.019 nan 8.290 nan 0.000 0.548 177 K N -0.303 120.105 120.400 0.013 0.000 2.436 177 K HA 0.268 4.566 4.320 -0.035 0.000 0.275 177 K C 0.225 176.588 176.600 -0.396 0.000 0.999 177 K CA 0.136 56.335 56.287 -0.147 0.000 0.980 177 K CB 0.204 32.661 32.500 -0.071 0.000 0.919 177 K HN 0.558 nan 8.250 nan 0.000 0.484 178 T N 0.935 115.243 114.554 -0.411 0.000 2.895 178 T HA 0.394 4.723 4.350 -0.035 0.000 0.283 178 T C -0.794 173.517 174.700 -0.648 0.000 1.014 178 T CA -0.718 61.148 62.100 -0.391 0.000 1.037 178 T CB 0.556 69.362 68.868 -0.104 0.000 1.006 178 T HN 0.386 nan 8.240 nan 0.000 0.468 179 Y N 0.293 120.592 120.300 -0.002 0.000 2.509 179 Y HA 0.603 5.132 4.550 -0.035 0.000 0.341 179 Y C 0.428 176.316 175.900 -0.020 0.000 1.038 179 Y CA -1.251 56.712 58.100 -0.228 0.000 1.089 179 Y CB 1.570 39.709 38.460 -0.534 0.000 1.241 179 Y HN 0.500 nan 8.280 nan 0.000 0.468 180 Q N 0.617 120.437 119.800 0.034 0.000 2.297 180 Q HA 0.444 4.763 4.340 -0.035 0.000 0.268 180 Q C -0.700 175.339 176.000 0.065 0.000 1.045 180 Q CA -1.176 54.666 55.803 0.064 0.000 0.861 180 Q CB 2.622 31.379 28.738 0.031 0.000 1.344 180 Q HN 0.502 nan 8.270 nan 0.000 0.452 181 V N 1.215 121.172 119.914 0.071 0.000 2.617 181 V HA 0.234 4.333 4.120 -0.035 0.000 0.304 181 V C 1.376 177.497 176.094 0.044 0.000 1.040 181 V CA 2.031 64.366 62.300 0.058 0.000 1.149 181 V CB 0.219 32.067 31.823 0.041 0.000 0.914 181 V HN 1.081 nan 8.190 nan 0.000 0.487 182 G N 3.913 112.738 108.800 0.042 0.000 2.213 182 G HA2 -0.179 3.760 3.960 -0.035 0.000 0.226 182 G HA3 -0.179 3.760 3.960 -0.035 0.000 0.226 182 G C -0.085 174.852 174.900 0.061 0.000 0.992 182 G CA -0.025 45.104 45.100 0.048 0.000 0.632 182 G HN 0.677 nan 8.290 nan 0.000 0.511 183 D N 0.804 121.227 120.400 0.038 0.000 2.424 183 D HA 0.380 4.999 4.640 -0.035 0.000 0.244 183 D C 0.499 176.845 176.300 0.078 0.000 1.134 183 D CA -0.232 53.795 54.000 0.046 0.000 0.881 183 D CB 1.052 41.722 40.800 -0.217 0.000 1.191 183 D HN 0.120 nan 8.370 nan 0.000 0.445 184 L N 4.871 126.209 121.223 0.191 0.000 2.282 184 L HA 0.258 4.576 4.340 -0.035 0.000 0.287 184 L C -0.437 176.549 176.870 0.193 0.000 1.075 184 L CA -0.354 54.577 54.840 0.152 0.000 0.839 184 L CB -0.086 42.055 42.059 0.136 0.000 1.219 184 L HN 0.174 nan 8.230 nan 0.000 0.434 185 V N 2.591 122.548 119.914 0.071 0.000 3.234 185 V HA 1.012 5.111 4.120 -0.035 0.000 0.317 185 V C -0.161 175.906 176.094 -0.045 0.000 1.147 185 V CA -0.712 61.588 62.300 0.001 0.000 1.037 185 V CB 1.574 33.249 31.823 -0.246 0.000 1.148 185 V HN 0.839 nan 8.190 nan 0.000 0.455 186 A N 1.859 124.612 122.820 -0.111 0.000 2.402 186 A HA 0.770 5.069 4.320 -0.035 0.000 0.291 186 A C -0.946 176.511 177.584 -0.211 0.000 1.051 186 A CA -0.617 51.348 52.037 -0.120 0.000 0.716 186 A CB 1.065 20.019 19.000 -0.077 0.000 1.223 186 A HN 0.935 nan 8.150 nan 0.000 0.425 187 L N 2.318 123.400 121.223 -0.235 0.000 2.260 187 L HA 0.370 4.689 4.340 -0.035 0.000 0.289 187 L C -0.026 176.718 176.870 -0.210 0.000 1.057 187 L CA -0.113 54.549 54.840 -0.298 0.000 0.811 187 L CB 1.120 42.980 42.059 -0.331 0.000 1.184 187 L HN 0.732 nan 8.230 nan 0.000 0.429 188 E N 4.781 124.841 120.200 -0.233 0.000 2.042 188 E HA 0.299 4.628 4.350 -0.035 0.000 0.260 188 E C -0.556 175.862 176.600 -0.303 0.000 0.975 188 E CA -0.569 55.709 56.400 -0.204 0.000 0.799 188 E CB 1.063 30.645 29.700 -0.196 0.000 1.131 188 E HN 0.379 nan 8.360 nan 0.000 0.423 189 I N 2.942 123.429 120.570 -0.138 0.000 2.471 189 I HA 0.098 4.247 4.170 -0.035 0.000 0.286 189 I C 0.411 176.528 176.117 0.000 0.000 1.079 189 I CA -0.440 60.815 61.300 -0.074 0.000 1.398 189 I CB -0.471 37.614 38.000 0.143 0.000 1.403 189 I HN 0.315 nan 8.210 nan 0.000 0.530 190 F N 4.256 124.239 119.950 0.055 0.000 2.578 190 F HA 0.020 4.525 4.527 -0.035 0.000 0.376 190 F C 1.737 177.438 175.800 -0.165 0.000 1.085 190 F CA -0.039 57.921 58.000 -0.066 0.000 1.260 190 F CB 0.187 39.166 39.000 -0.035 0.000 1.095 190 F HN 0.566 nan 8.300 nan 0.000 0.573 191 S N -0.526 114.969 115.700 -0.342 0.000 2.540 191 S HA 0.096 4.545 4.470 -0.035 0.000 0.218 191 S C -0.035 174.396 174.600 -0.281 0.000 0.977 191 S CA -0.331 57.362 58.200 -0.845 0.000 0.918 191 S CB -0.461 61.679 63.200 -1.767 0.000 0.806 191 S HN 0.660 nan 8.310 nan 0.000 0.496 192 D N 1.271 121.593 120.400 -0.129 0.000 2.374 192 D HA 0.289 4.908 4.640 -0.035 0.000 0.239 192 D C 1.531 177.802 176.300 -0.049 0.000 0.991 192 D CA -0.905 53.043 54.000 -0.086 0.000 0.960 192 D CB 1.169 41.903 40.800 -0.110 0.000 1.284 192 D HN 0.175 nan 8.370 nan 0.000 0.512 193 L N -0.497 120.701 121.223 -0.041 0.000 2.089 193 L HA -0.222 4.096 4.340 -0.035 0.000 0.213 193 L C 1.474 178.309 176.870 -0.058 0.000 1.079 193 L CA 1.489 56.310 54.840 -0.031 0.000 0.758 193 L CB -0.992 41.050 42.059 -0.029 0.000 0.891 193 L HN 0.270 nan 8.230 nan 0.000 0.433 194 R N 0.609 121.045 120.500 -0.107 0.000 2.509 194 R HA 0.402 4.721 4.340 -0.035 0.000 0.300 194 R C 0.690 176.806 176.300 -0.307 0.000 0.985 194 R CA -0.388 55.620 56.100 -0.153 0.000 1.092 194 R CB -0.668 29.557 30.300 -0.124 0.000 1.237 194 R HN 0.240 nan 8.270 nan 0.000 0.546 195 G N 0.858 109.410 108.800 -0.413 0.000 2.331 195 G HA2 -0.260 3.679 3.960 -0.035 0.000 0.254 195 G HA3 -0.260 3.679 3.960 -0.035 0.000 0.254 195 G C 0.379 174.633 174.900 -1.076 0.000 0.879 195 G CA 0.806 45.255 45.100 -1.086 0.000 1.287 195 G HN 0.524 nan 8.290 nan 0.000 0.383 196 T N -2.697 111.530 114.554 -0.544 0.000 3.151 196 T HA 0.362 4.691 4.350 -0.035 0.000 0.257 196 T C 0.556 175.228 174.700 -0.048 0.000 0.872 196 T CA 0.747 62.696 62.100 -0.252 0.000 0.873 196 T CB 0.508 69.270 68.868 -0.177 0.000 1.272 196 T HN 0.783 nan 8.240 nan 0.000 0.543 197 K N 3.198 123.578 120.400 -0.034 0.000 2.164 197 K HA 0.675 4.974 4.320 -0.035 0.000 0.258 197 K C -0.567 176.056 176.600 0.037 0.000 0.951 197 K CA -0.053 56.224 56.287 -0.017 0.000 0.844 197 K CB 1.697 34.141 32.500 -0.094 0.000 1.099 197 K HN 0.359 nan 8.250 nan 0.000 0.435 198 T N 0.128 114.674 114.554 -0.013 0.000 2.907 198 T HA 0.578 4.907 4.350 -0.035 0.000 0.292 198 T C -0.222 174.401 174.700 -0.130 0.000 1.043 198 T CA -0.741 61.321 62.100 -0.064 0.000 1.003 198 T CB 0.394 69.250 68.868 -0.020 0.000 1.084 198 T HN 0.245 nan 8.240 nan 0.000 0.483 199 F N 1.385 121.321 119.950 -0.023 0.000 2.435 199 F HA 0.446 4.952 4.527 -0.035 0.000 0.316 199 F C -1.844 173.915 175.800 -0.069 0.000 1.220 199 F CA -1.894 56.078 58.000 -0.045 0.000 1.241 199 F CB -0.320 38.643 39.000 -0.062 0.000 1.234 199 F HN 0.364 nan 8.300 nan 0.000 0.569 200 P HA 0.021 nan 4.420 nan 0.000 0.265 200 P C -2.401 174.891 177.300 -0.014 0.000 1.193 200 P CA -0.650 62.468 63.100 0.030 0.000 0.765 200 P CB -0.192 31.510 31.700 0.004 0.000 0.823 201 P HA -0.016 nan 4.420 nan 0.000 0.265 201 P C -0.675 176.536 177.300 -0.148 0.000 1.193 201 P CA 0.604 63.650 63.100 -0.090 0.000 0.765 201 P CB 0.546 32.199 31.700 -0.079 0.000 0.823 202 L N 3.849 124.961 121.223 -0.186 0.000 2.302 202 L HA 0.221 4.540 4.340 -0.035 0.000 0.285 202 L C 1.306 178.098 176.870 -0.130 0.000 1.090 202 L CA -0.346 54.313 54.840 -0.300 0.000 0.866 202 L CB 0.107 41.989 42.059 -0.295 0.000 1.244 202 L HN 0.424 nan 8.230 nan 0.000 0.435 203 T N -0.344 114.150 114.554 -0.100 0.000 2.909 203 T HA 0.869 5.198 4.350 -0.035 0.000 0.286 203 T C 0.297 175.100 174.700 0.172 0.000 1.002 203 T CA -0.306 61.807 62.100 0.022 0.000 1.074 203 T CB 2.435 71.300 68.868 -0.004 0.000 0.984 203 T HN 0.732 nan 8.240 nan 0.000 0.495 204 G N 1.021 109.911 108.800 0.151 0.000 2.317 204 G HA2 0.441 4.380 3.960 -0.035 0.000 0.293 204 G HA3 0.441 4.380 3.960 -0.035 0.000 0.293 204 G C -1.974 172.985 174.900 0.098 0.000 1.287 204 G CA -1.121 44.078 45.100 0.166 0.000 0.850 204 G HN 0.781 nan 8.290 nan 0.000 0.515 205 K N 0.111 120.555 120.400 0.074 0.000 2.207 205 K HA 0.542 4.841 4.320 -0.035 0.000 0.255 205 K C -0.100 176.527 176.600 0.045 0.000 0.941 205 K CA -0.901 55.419 56.287 0.055 0.000 0.825 205 K CB 1.993 34.522 32.500 0.050 0.000 1.119 205 K HN 0.270 nan 8.250 nan 0.000 0.430 206 I N 3.329 123.925 120.570 0.044 0.000 2.587 206 I HA -0.084 4.064 4.170 -0.035 0.000 0.284 206 I C 1.473 177.617 176.117 0.045 0.000 1.134 206 I CA 0.080 61.417 61.300 0.061 0.000 1.410 206 I CB -0.156 37.886 38.000 0.069 0.000 1.392 206 I HN 0.875 nan 8.210 nan 0.000 0.545 207 C N 3.429 122.745 119.300 0.028 0.000 2.865 207 C HA 0.335 4.774 4.460 -0.035 0.000 0.280 207 C C 0.581 175.574 174.990 0.005 0.000 1.255 207 C CA -0.263 58.760 59.018 0.009 0.000 1.705 207 C CB -1.373 26.359 27.740 -0.014 0.000 2.080 207 C HN 0.908 nan 8.230 nan 0.000 0.591 208 N N 0.815 119.520 118.700 0.008 0.000 2.961 208 N HA 0.685 5.404 4.740 -0.035 0.000 0.245 208 N C -1.323 174.171 175.510 -0.027 0.000 1.404 208 N CA -0.455 52.586 53.050 -0.015 0.000 0.880 208 N CB 0.974 39.436 38.487 -0.041 0.000 1.461 208 N HN 0.382 nan 8.380 nan 0.000 0.510 209 L N -3.924 117.246 121.223 -0.088 0.000 2.775 209 L HA 0.753 5.072 4.340 -0.035 0.000 0.263 209 L C -1.497 175.231 176.870 -0.237 0.000 1.017 209 L CA -0.576 54.121 54.840 -0.238 0.000 0.891 209 L CB 2.069 43.993 42.059 -0.224 0.000 1.482 209 L HN 0.811 nan 8.230 nan 0.000 0.410 210 Q N 1.242 120.843 119.800 -0.333 0.000 2.280 210 Q HA 0.524 4.843 4.340 -0.035 0.000 0.259 210 Q C -1.696 174.173 176.000 -0.219 0.000 0.964 210 Q CA -0.594 55.081 55.803 -0.213 0.000 0.844 210 Q CB 2.238 30.881 28.738 -0.157 0.000 1.334 210 Q HN 0.889 nan 8.270 nan 0.000 0.423 211 R N 1.486 121.898 120.500 -0.146 0.000 2.294 211 R HA 0.539 4.858 4.340 -0.035 0.000 0.319 211 R C -0.232 176.039 176.300 -0.049 0.000 0.984 211 R CA -0.258 55.780 56.100 -0.103 0.000 0.861 211 R CB 1.717 31.966 30.300 -0.085 0.000 1.104 211 R HN 0.724 nan 8.270 nan 0.000 0.451 212 S N 1.676 117.368 115.700 -0.014 0.000 2.810 212 S HA 0.292 4.740 4.470 -0.035 0.000 0.315 212 S C 0.508 175.100 174.600 -0.014 0.000 1.138 212 S CA -0.860 57.348 58.200 0.014 0.000 0.889 212 S CB 0.880 64.127 63.200 0.078 0.000 1.236 212 S HN 0.406 nan 8.310 nan 0.000 0.548 213 L N 0.627 121.836 121.223 -0.023 0.000 2.093 213 L HA 0.113 4.432 4.340 -0.035 0.000 0.208 213 L C 1.749 178.407 176.870 -0.353 0.000 1.085 213 L CA 2.141 56.875 54.840 -0.177 0.000 0.755 213 L CB -1.082 40.865 42.059 -0.187 0.000 0.904 213 L HN 0.872 nan 8.230 nan 0.000 0.435 214 H N -3.379 115.628 119.070 -0.105 0.000 2.740 214 H HA 0.331 4.866 4.556 -0.035 0.000 0.265 214 H C -0.173 174.926 175.328 -0.382 0.000 0.978 214 H CA -0.125 55.777 56.048 -0.243 0.000 1.198 214 H CB 0.261 29.823 29.762 -0.334 0.000 1.467 214 H HN 0.199 nan 8.280 nan 0.000 0.511 215 H N -0.232 118.886 119.070 0.080 0.000 2.821 215 H HA 0.705 5.240 4.556 -0.035 0.000 0.373 215 H C -0.769 174.537 175.328 -0.036 0.000 1.165 215 H CA -0.955 55.111 56.048 0.030 0.000 1.154 215 H CB 2.108 31.879 29.762 0.014 0.000 1.765 215 H HN 0.147 nan 8.280 nan 0.000 0.549 216 A N 3.244 126.132 122.820 0.113 0.000 2.363 216 A HA 0.498 4.797 4.320 -0.035 0.000 0.296 216 A C -0.180 177.277 177.584 -0.212 0.000 1.237 216 A CA -0.688 51.305 52.037 -0.073 0.000 0.773 216 A CB 0.492 19.549 19.000 0.095 0.000 1.153 216 A HN 0.597 nan 8.150 nan 0.000 0.473 217 R N 1.305 121.545 120.500 -0.434 0.000 2.460 217 R HA 0.646 4.965 4.340 -0.035 0.000 0.303 217 R C -1.656 174.183 176.300 -0.769 0.000 0.968 217 R CA -0.312 55.521 56.100 -0.445 0.000 0.889 217 R CB 1.534 31.663 30.300 -0.285 0.000 1.123 217 R HN 0.695 nan 8.270 nan 0.000 0.455 218 Y N -0.679 119.320 120.300 -0.502 0.000 2.524 218 Y HA 0.497 5.026 4.550 -0.035 0.000 0.347 218 Y C 0.487 176.094 175.900 -0.489 0.000 1.005 218 Y CA -0.982 56.760 58.100 -0.597 0.000 1.025 218 Y CB 2.565 40.365 38.460 -1.099 0.000 1.275 218 Y HN 0.710 nan 8.280 nan 0.000 0.460 219 G N 2.246 110.990 108.800 -0.092 0.000 2.417 219 G HA2 0.580 4.519 3.960 -0.035 0.000 0.320 219 G HA3 0.580 4.519 3.960 -0.035 0.000 0.320 219 G C -2.078 172.829 174.900 0.012 0.000 1.204 219 G CA -0.522 44.547 45.100 -0.053 0.000 0.923 219 G HN 0.458 nan 8.290 nan 0.000 0.466 220 L N 1.056 122.290 121.223 0.018 0.000 2.346 220 L HA 0.631 4.950 4.340 -0.035 0.000 0.276 220 L C -0.243 176.490 176.870 -0.230 0.000 1.006 220 L CA -0.800 54.040 54.840 0.001 0.000 0.817 220 L CB 2.134 44.285 42.059 0.152 0.000 1.272 220 L HN 0.551 nan 8.230 nan 0.000 0.421 221 E N 3.775 123.883 120.200 -0.154 0.000 2.114 221 E HA 0.298 4.627 4.350 -0.035 0.000 0.266 221 E C -1.213 175.344 176.600 -0.071 0.000 0.896 221 E CA -0.766 55.521 56.400 -0.189 0.000 0.750 221 E CB 0.613 30.271 29.700 -0.070 0.000 1.121 221 E HN 0.422 nan 8.360 nan 0.000 0.413 222 F N 3.021 122.984 119.950 0.022 0.000 2.506 222 F HA 0.064 4.570 4.527 -0.035 0.000 0.351 222 F C 1.119 176.924 175.800 0.008 0.000 1.136 222 F CA -0.562 57.444 58.000 0.009 0.000 1.298 222 F CB 0.062 39.063 39.000 0.003 0.000 1.145 222 F HN 0.472 nan 8.300 nan 0.000 0.593 223 N N -0.009 118.822 118.700 0.218 0.000 2.538 223 N HA 0.169 4.888 4.740 -0.035 0.000 0.292 223 N C 0.742 176.306 175.510 0.090 0.000 1.262 223 N CA -0.649 52.470 53.050 0.115 0.000 0.976 223 N CB 0.069 38.601 38.487 0.076 0.000 1.161 223 N HN 0.643 nan 8.380 nan 0.000 0.598 224 E N -0.350 119.881 120.200 0.053 0.000 2.065 224 E HA -0.347 3.982 4.350 -0.035 0.000 0.201 224 E C 1.309 177.911 176.600 0.004 0.000 1.016 224 E CA 1.667 58.085 56.400 0.030 0.000 0.818 224 E CB -0.067 29.645 29.700 0.019 0.000 0.749 224 E HN 0.752 nan 8.360 nan 0.000 0.453 225 E N -0.758 119.438 120.200 -0.006 0.000 2.058 225 E HA -0.196 4.133 4.350 -0.035 0.000 0.194 225 E C 2.066 178.613 176.600 -0.090 0.000 0.997 225 E CA 1.261 57.638 56.400 -0.038 0.000 0.801 225 E CB -0.340 29.343 29.700 -0.030 0.000 0.746 225 E HN 0.376 nan 8.360 nan 0.000 0.450 226 G N 0.832 109.577 108.800 -0.091 0.000 2.440 226 G HA2 -0.278 3.661 3.960 -0.035 0.000 0.218 226 G HA3 -0.278 3.661 3.960 -0.035 0.000 0.218 226 G C 1.650 176.284 174.900 -0.443 0.000 1.154 226 G CA 0.731 45.668 45.100 -0.272 0.000 0.767 226 G HN 0.193 nan 8.290 nan 0.000 0.552 227 R N 0.110 120.522 120.500 -0.148 0.000 2.120 227 R HA -0.039 4.280 4.340 -0.035 0.000 0.234 227 R C 2.343 178.573 176.300 -0.117 0.000 1.123 227 R CA 1.128 57.185 56.100 -0.071 0.000 0.975 227 R CB -0.221 30.120 30.300 0.069 0.000 0.866 227 R HN 0.295 nan 8.270 nan 0.000 0.446 228 N N 0.639 119.275 118.700 -0.108 0.000 2.171 228 N HA -0.094 4.625 4.740 -0.035 0.000 0.184 228 N C 1.307 176.738 175.510 -0.132 0.000 1.021 228 N CA 1.036 54.031 53.050 -0.092 0.000 0.854 228 N CB -0.330 38.119 38.487 -0.064 0.000 0.994 228 N HN 0.206 nan 8.380 nan 0.000 0.426 229 N N 1.265 119.857 118.700 -0.180 0.000 2.309 229 N HA -0.030 4.688 4.740 -0.035 0.000 0.182 229 N C 1.594 176.947 175.510 -0.261 0.000 1.018 229 N CA 0.779 53.714 53.050 -0.193 0.000 0.876 229 N CB -0.278 38.093 38.487 -0.193 0.000 0.972 229 N HN 0.216 nan 8.380 nan 0.000 0.434 230 A N 1.355 123.959 122.820 -0.359 0.000 1.898 230 A HA -0.132 4.166 4.320 -0.035 0.000 0.216 230 A C 2.174 179.638 177.584 -0.200 0.000 1.181 230 A CA 1.358 53.187 52.037 -0.347 0.000 0.620 230 A CB -0.435 18.299 19.000 -0.443 0.000 0.819 230 A HN 0.263 nan 8.150 nan 0.000 0.442 231 K N 0.101 120.415 120.400 -0.144 0.000 2.097 231 K HA -0.208 4.091 4.320 -0.035 0.000 0.206 231 K C 2.002 178.527 176.600 -0.125 0.000 1.049 231 K CA 1.615 57.843 56.287 -0.098 0.000 0.933 231 K CB -0.274 32.189 32.500 -0.061 0.000 0.717 231 K HN 0.604 nan 8.250 nan 0.000 0.442 232 N N 0.994 119.613 118.700 -0.134 0.000 2.244 232 N HA -0.170 4.549 4.740 -0.035 0.000 0.183 232 N C 1.982 177.380 175.510 -0.187 0.000 1.016 232 N CA 0.753 53.731 53.050 -0.121 0.000 0.866 232 N CB -0.009 38.428 38.487 -0.084 0.000 0.980 232 N HN 0.311 nan 8.380 nan 0.000 0.430 233 L N 0.831 121.876 121.223 -0.297 0.000 2.072 233 L HA -0.021 4.298 4.340 -0.035 0.000 0.205 233 L C 2.342 178.947 176.870 -0.441 0.000 1.079 233 L CA 0.580 55.093 54.840 -0.544 0.000 0.752 233 L CB -0.180 41.499 42.059 -0.633 0.000 0.906 233 L HN 0.161 nan 8.230 nan 0.000 0.436 234 L N -0.184 120.844 121.223 -0.325 0.000 2.127 234 L HA -0.201 4.118 4.340 -0.035 0.000 0.211 234 L C 2.751 179.459 176.870 -0.270 0.000 1.089 234 L CA 1.100 55.736 54.840 -0.340 0.000 0.757 234 L CB -0.709 41.149 42.059 -0.335 0.000 0.899 234 L HN 0.341 nan 8.230 nan 0.000 0.434 235 A N -0.893 121.810 122.820 -0.195 0.000 1.968 235 A HA -0.149 4.150 4.320 -0.035 0.000 0.217 235 A C 2.144 179.677 177.584 -0.085 0.000 1.169 235 A CA 0.940 52.903 52.037 -0.123 0.000 0.638 235 A CB -0.165 18.783 19.000 -0.086 0.000 0.812 235 A HN 0.375 nan 8.150 nan 0.000 0.446 236 Q N -0.242 119.501 119.800 -0.094 0.000 2.432 236 Q HA 0.202 4.521 4.340 -0.035 0.000 0.205 236 Q C 0.430 176.441 176.000 0.018 0.000 0.945 236 Q CA 0.269 56.077 55.803 0.009 0.000 0.924 236 Q CB -0.334 28.493 28.738 0.148 0.000 1.016 236 Q HN 0.605 nan 8.270 nan 0.000 0.503 237 L N 1.207 122.387 121.223 -0.072 0.000 2.418 237 L HA 0.244 4.563 4.340 -0.035 0.000 0.265 237 L C 0.296 177.168 176.870 0.003 0.000 1.143 237 L CA -0.545 54.275 54.840 -0.033 0.000 0.809 237 L CB 0.412 42.407 42.059 -0.108 0.000 1.124 237 L HN -0.193 nan 8.230 nan 0.000 0.456 238 K N 1.558 121.985 120.400 0.046 0.000 2.221 238 K HA 0.371 4.670 4.320 -0.035 0.000 0.258 238 K C -1.153 175.527 176.600 0.133 0.000 0.944 238 K CA -0.368 55.965 56.287 0.076 0.000 0.823 238 K CB 1.116 33.651 32.500 0.058 0.000 1.113 238 K HN 0.227 nan 8.250 nan 0.000 0.431 239 F N 4.822 124.768 119.950 -0.007 0.000 2.411 239 F HA 0.262 4.767 4.527 -0.036 0.000 0.355 239 F C 0.751 176.559 175.800 0.015 0.000 1.117 239 F CA -0.771 57.235 58.000 0.010 0.000 1.139 239 F CB 0.747 39.759 39.000 0.019 0.000 1.120 239 F HN 0.759 nan 8.300 nan 0.000 0.493 240 N N 3.241 121.659 118.700 -0.470 0.000 2.314 240 N HA 0.207 4.925 4.740 -0.035 0.000 0.200 240 N C 1.143 176.343 175.510 -0.517 0.000 1.135 240 N CA 0.536 53.368 53.050 -0.364 0.000 0.835 240 N CB 0.352 38.705 38.487 -0.224 0.000 0.989 240 N HN 0.894 nan 8.380 nan 0.000 0.478 241 G N -1.590 106.562 108.800 -1.081 0.000 2.234 241 G HA2 -0.284 3.655 3.960 -0.035 0.000 0.235 241 G HA3 -0.284 3.655 3.960 -0.035 0.000 0.235 241 G C 0.889 175.414 174.900 -0.626 0.000 0.997 241 G CA 0.573 45.278 45.100 -0.657 0.000 0.623 241 G HN 0.426 nan 8.290 nan 0.000 0.514 242 T N -0.246 113.860 114.554 -0.746 0.000 3.028 242 T HA 0.386 4.715 4.350 -0.035 0.000 0.250 242 T C 0.550 175.156 174.700 -0.156 0.000 0.979 242 T CA 1.463 63.394 62.100 -0.282 0.000 1.004 242 T CB 0.638 69.415 68.868 -0.152 0.000 1.120 242 T HN 0.999 nan 8.240 nan 0.000 0.482 243 K N 0.229 120.431 120.400 -0.330 0.000 2.615 243 K HA 0.544 4.843 4.320 -0.035 0.000 0.291 243 K C -1.731 174.937 176.600 0.113 0.000 1.017 243 K CA -0.955 55.392 56.287 0.100 0.000 0.882 243 K CB 0.616 33.173 32.500 0.095 0.000 1.522 243 K HN -0.055 nan 8.250 nan 0.000 0.412 244 L N 1.298 122.698 121.223 0.295 0.000 2.349 244 L HA 0.399 4.718 4.340 -0.035 0.000 0.275 244 L C 0.129 177.052 176.870 0.088 0.000 1.115 244 L CA -0.076 54.881 54.840 0.194 0.000 0.820 244 L CB 1.477 43.589 42.059 0.088 0.000 1.135 244 L HN 0.865 nan 8.230 nan 0.000 0.445 245 T N 2.703 117.294 114.554 0.062 0.000 2.787 245 T HA 0.451 4.780 4.350 -0.035 0.000 0.297 245 T C -0.604 174.141 174.700 0.074 0.000 1.221 245 T CA -0.704 61.431 62.100 0.058 0.000 1.006 245 T CB 0.976 69.865 68.868 0.034 0.000 1.328 245 T HN 0.320 nan 8.240 nan 0.000 0.509 246 L N 3.351 124.632 121.223 0.097 0.000 2.499 246 L HA 0.214 4.533 4.340 -0.035 0.000 0.273 246 L C 0.626 177.549 176.870 0.087 0.000 1.195 246 L CA -0.183 54.734 54.840 0.128 0.000 0.882 246 L CB 0.101 42.234 42.059 0.124 0.000 1.133 246 L HN 0.649 nan 8.230 nan 0.000 0.483 247 N N 3.430 122.188 118.700 0.097 0.000 2.739 247 N HA 0.449 5.168 4.740 -0.035 0.000 0.266 247 N C -0.668 174.871 175.510 0.048 0.000 1.168 247 N CA 0.108 53.196 53.050 0.064 0.000 1.055 247 N CB 0.250 38.776 38.487 0.065 0.000 1.393 247 N HN 0.715 nan 8.380 nan 0.000 0.514 248 A N 0.000 122.841 122.820 0.035 0.000 2.254 248 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 248 A CA 0.000 52.049 52.037 0.020 0.000 0.836 248 A CB 0.000 19.008 19.000 0.014 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486