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 3lv9_1_A DATA FIRST_RESID 15 DATA SEQUENCE FEFEEKKIRE IXVPRTDXVc IYESDSEEKI LAILKEEGVT RYPVcRKNKD DATA SEQUENCE DILGFVHIRD LYNQKINENK IELEEILRDI IYISENLTID KALERIRKEK DATA SEQUENCE LQLAIVVDEY GGTSGVVTIE DILEEIVGEI 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 15 F HA 0.000 nan 4.527 nan 0.000 0.279 15 F C 0.000 175.548 175.800 -0.420 0.000 0.967 15 F CA 0.000 57.754 58.000 -0.409 0.000 1.383 15 F CB 0.000 38.893 39.000 -0.178 0.000 1.145 16 E N 1.387 121.592 120.200 0.010 0.000 2.209 16 E HA -0.214 4.143 4.350 0.012 0.000 0.196 16 E C 1.411 178.020 176.600 0.016 0.000 0.993 16 E CA 1.876 58.298 56.400 0.036 0.000 0.819 16 E CB -1.648 28.107 29.700 0.091 0.000 0.745 16 E HN 0.607 nan 8.360 nan 0.000 0.477 17 F N 0.055 120.025 119.950 0.034 0.000 2.748 17 F HA 0.313 4.847 4.527 0.012 0.000 0.299 17 F C 1.728 177.516 175.800 -0.019 0.000 1.154 17 F CA 0.855 58.856 58.000 0.002 0.000 1.446 17 F CB 0.270 39.266 39.000 -0.007 0.000 1.112 17 F HN 0.176 nan 8.300 nan 0.000 0.584 18 E N 0.822 120.795 120.200 -0.379 0.000 2.299 18 E HA -0.067 4.290 4.350 0.012 0.000 0.193 18 E C 1.553 178.097 176.600 -0.092 0.000 0.998 18 E CA 0.969 57.216 56.400 -0.254 0.000 0.851 18 E CB -0.083 29.356 29.700 -0.435 0.000 0.795 18 E HN 0.618 nan 8.360 nan 0.000 0.492 19 E N 0.674 120.841 120.200 -0.054 0.000 2.431 19 E HA 0.048 4.405 4.350 0.012 0.000 0.200 19 E C 0.355 176.965 176.600 0.018 0.000 0.995 19 E CA -0.035 56.361 56.400 -0.008 0.000 0.915 19 E CB 0.383 30.086 29.700 0.006 0.000 0.930 19 E HN -0.053 nan 8.360 nan 0.000 0.496 20 K N 2.295 122.718 120.400 0.038 0.000 2.312 20 K HA 0.213 4.540 4.320 0.012 0.000 0.287 20 K C -0.083 176.549 176.600 0.054 0.000 1.062 20 K CA -0.077 56.244 56.287 0.056 0.000 0.934 20 K CB 0.641 33.194 32.500 0.088 0.000 1.027 20 K HN -0.153 nan 8.250 nan 0.000 0.478 21 K N 3.960 124.383 120.400 0.038 0.000 2.168 21 K HA 0.120 4.447 4.320 0.012 0.000 0.258 21 K C 0.951 177.569 176.600 0.029 0.000 1.010 21 K CA -0.377 55.928 56.287 0.031 0.000 0.929 21 K CB 0.181 32.695 32.500 0.024 0.000 0.998 21 K HN 0.616 nan 8.250 nan 0.000 0.479 22 I N 0.994 121.577 120.570 0.022 0.000 2.361 22 I HA -0.182 3.996 4.170 0.012 0.000 0.251 22 I C 2.582 178.704 176.117 0.009 0.000 1.133 22 I CA 1.307 62.614 61.300 0.012 0.000 1.413 22 I CB -0.515 37.488 38.000 0.005 0.000 1.073 22 I HN 0.858 nan 8.210 nan 0.000 0.424 23 R N 1.048 121.556 120.500 0.015 0.000 2.154 23 R HA -0.227 4.120 4.340 0.012 0.000 0.248 23 R C 1.884 178.192 176.300 0.012 0.000 1.155 23 R CA 1.765 57.874 56.100 0.015 0.000 0.979 23 R CB -0.004 30.308 30.300 0.021 0.000 0.869 23 R HN 0.479 nan 8.270 nan 0.000 0.452 24 E N 0.021 120.230 120.200 0.015 0.000 2.285 24 E HA -0.038 4.320 4.350 0.012 0.000 0.194 24 E C 0.911 177.515 176.600 0.007 0.000 0.997 24 E CA 0.838 57.246 56.400 0.014 0.000 0.845 24 E CB 0.023 29.736 29.700 0.022 0.000 0.782 24 E HN 0.484 nan 8.360 nan 0.000 0.491 28 P HA 0.228 nan 4.420 nan 0.000 0.271 28 P C 0.839 178.140 177.300 0.002 0.000 1.218 28 P CA -0.264 62.835 63.100 -0.002 0.000 0.780 28 P CB 1.074 32.776 31.700 0.003 0.000 0.901 29 R N 1.198 121.703 120.500 0.009 0.000 2.159 29 R HA -0.241 4.106 4.340 0.012 0.000 0.252 29 R C 1.930 178.242 176.300 0.020 0.000 1.144 29 R CA 2.694 58.804 56.100 0.016 0.000 0.961 29 R CB -1.019 29.296 30.300 0.025 0.000 0.877 29 R HN 0.509 nan 8.270 nan 0.000 0.444 30 T N 0.114 114.680 114.554 0.019 0.000 2.915 30 T HA -0.069 4.289 4.350 0.012 0.000 0.269 30 T C 0.263 174.977 174.700 0.024 0.000 1.071 30 T CA 1.079 63.194 62.100 0.024 0.000 1.132 30 T CB -0.090 68.790 68.868 0.020 0.000 0.878 30 T HN 0.337 nan 8.240 nan 0.000 0.479 34 c N 6.312 124.903 118.600 -0.015 0.000 2.355 34 c HA 0.681 5.258 4.570 0.012 0.000 0.332 34 c C 0.277 174.251 174.090 -0.192 0.000 1.255 34 c CA -0.452 55.780 56.329 -0.161 0.000 1.792 34 c CB 0.389 42.627 42.510 -0.454 0.000 2.300 34 c HN 0.765 nan 8.230 nan 0.000 0.515 35 I N 5.862 126.354 120.570 -0.129 0.000 2.352 35 I HA 0.207 4.384 4.170 0.012 0.000 0.290 35 I C -0.511 175.520 176.117 -0.144 0.000 1.036 35 I CA -0.011 61.228 61.300 -0.101 0.000 1.336 35 I CB 0.304 38.253 38.000 -0.085 0.000 1.407 35 I HN 0.614 nan 8.210 nan 0.000 0.497 36 Y N 4.399 124.702 120.300 0.004 0.000 2.304 36 Y HA 0.025 4.583 4.550 0.013 0.000 0.327 36 Y C 1.663 177.564 175.900 0.002 0.000 1.209 36 Y CA -0.447 57.659 58.100 0.010 0.000 1.299 36 Y CB 0.701 39.166 38.460 0.009 0.000 1.249 36 Y HN 0.596 nan 8.280 nan 0.000 0.519 37 E N -0.868 119.419 120.200 0.145 0.000 2.265 37 E HA -0.174 4.183 4.350 0.012 0.000 0.196 37 E C 1.400 178.045 176.600 0.074 0.000 0.996 37 E CA 1.493 57.941 56.400 0.080 0.000 0.832 37 E CB -0.077 29.657 29.700 0.057 0.000 0.756 37 E HN 0.434 nan 8.360 nan 0.000 0.491 38 S N 0.337 116.095 115.700 0.097 0.000 2.577 38 S HA 0.026 4.503 4.470 0.012 0.000 0.219 38 S C -0.222 174.404 174.600 0.045 0.000 0.962 38 S CA -0.455 57.777 58.200 0.053 0.000 0.921 38 S CB -0.025 63.193 63.200 0.031 0.000 0.789 38 S HN 0.203 nan 8.310 nan 0.000 0.497 39 D N 2.489 122.934 120.400 0.074 0.000 2.399 39 D HA 0.135 4.782 4.640 0.012 0.000 0.241 39 D C 0.511 176.826 176.300 0.025 0.000 1.133 39 D CA 0.264 54.296 54.000 0.053 0.000 0.890 39 D CB 1.211 42.059 40.800 0.079 0.000 1.201 39 D HN 0.403 nan 8.370 nan 0.000 0.432 40 S N 0.816 116.524 115.700 0.013 0.000 2.600 40 S HA 0.089 4.566 4.470 0.012 0.000 0.265 40 S C 1.031 175.633 174.600 0.005 0.000 1.325 40 S CA -0.472 57.732 58.200 0.007 0.000 1.002 40 S CB 1.191 64.393 63.200 0.004 0.000 0.921 40 S HN 0.417 nan 8.310 nan 0.000 0.554 41 E N 0.444 120.647 120.200 0.004 0.000 2.150 41 E HA -0.125 4.233 4.350 0.012 0.000 0.193 41 E C 1.856 178.460 176.600 0.006 0.000 0.985 41 E CA 0.942 57.344 56.400 0.004 0.000 0.814 41 E CB -0.035 29.670 29.700 0.009 0.000 0.752 41 E HN 0.628 nan 8.360 nan 0.000 0.466 42 E N 1.019 121.224 120.200 0.008 0.000 2.058 42 E HA -0.219 4.138 4.350 0.012 0.000 0.194 42 E C 1.958 178.562 176.600 0.007 0.000 0.997 42 E CA 1.020 57.426 56.400 0.010 0.000 0.801 42 E CB -0.149 29.556 29.700 0.008 0.000 0.746 42 E HN 0.176 nan 8.360 nan 0.000 0.450 43 K N 0.783 121.185 120.400 0.003 0.000 2.057 43 K HA -0.111 4.217 4.320 0.012 0.000 0.207 43 K C 2.263 178.854 176.600 -0.016 0.000 1.049 43 K CA 1.015 57.302 56.287 0.001 0.000 0.931 43 K CB -0.156 32.349 32.500 0.009 0.000 0.714 43 K HN 0.024 nan 8.250 nan 0.000 0.440 44 I N 1.167 121.719 120.570 -0.031 0.000 2.142 44 I HA -0.308 3.869 4.170 0.012 0.000 0.240 44 I C 2.218 178.283 176.117 -0.086 0.000 1.078 44 I CA 1.217 62.465 61.300 -0.086 0.000 1.343 44 I CB -0.254 37.693 38.000 -0.089 0.000 1.046 44 I HN 0.196 nan 8.210 nan 0.000 0.405 45 L N 0.476 121.688 121.223 -0.018 0.000 2.083 45 L HA -0.193 4.154 4.340 0.012 0.000 0.209 45 L C 2.852 179.743 176.870 0.036 0.000 1.083 45 L CA 1.235 56.102 54.840 0.045 0.000 0.752 45 L CB -0.800 41.310 42.059 0.085 0.000 0.899 45 L HN 0.249 nan 8.230 nan 0.000 0.433 46 A N 0.829 123.658 122.820 0.016 0.000 1.902 46 A HA -0.199 4.128 4.320 0.012 0.000 0.217 46 A C 2.247 179.841 177.584 0.015 0.000 1.181 46 A CA 1.869 53.918 52.037 0.020 0.000 0.623 46 A CB -0.654 18.355 19.000 0.015 0.000 0.818 46 A HN 0.551 nan 8.150 nan 0.000 0.443 47 I N -2.201 118.360 120.570 -0.015 0.000 2.333 47 I HA -0.121 4.056 4.170 0.012 0.000 0.246 47 I C 1.987 178.091 176.117 -0.021 0.000 1.106 47 I CA 1.253 62.544 61.300 -0.016 0.000 1.411 47 I CB -0.586 37.397 38.000 -0.029 0.000 1.082 47 I HN 0.221 nan 8.210 nan 0.000 0.420 48 L N 1.290 122.444 121.223 -0.115 0.000 2.081 48 L HA -0.214 4.133 4.340 0.012 0.000 0.212 48 L C 2.826 179.760 176.870 0.107 0.000 1.080 48 L CA 1.821 56.630 54.840 -0.052 0.000 0.754 48 L CB -1.035 40.930 42.059 -0.157 0.000 0.893 48 L HN 0.398 nan 8.230 nan 0.000 0.433 49 K N 0.414 120.877 120.400 0.105 0.000 2.025 49 K HA -0.224 4.103 4.320 0.012 0.000 0.207 49 K C 2.090 178.742 176.600 0.087 0.000 1.049 49 K CA 1.555 57.908 56.287 0.111 0.000 0.933 49 K CB 0.011 32.561 32.500 0.084 0.000 0.714 49 K HN 0.300 nan 8.250 nan 0.000 0.438 50 E N 0.562 120.805 120.200 0.072 0.000 2.047 50 E HA -0.109 4.248 4.350 0.012 0.000 0.191 50 E C -0.153 176.491 176.600 0.073 0.000 0.987 50 E CA 0.716 57.153 56.400 0.062 0.000 0.799 50 E CB 0.247 29.979 29.700 0.053 0.000 0.752 50 E HN 0.221 nan 8.360 nan 0.000 0.449 51 E N -0.204 120.059 120.200 0.105 0.000 2.354 51 E HA 0.133 4.491 4.350 0.012 0.000 0.269 51 E C -0.049 176.617 176.600 0.110 0.000 1.036 51 E CA 0.093 56.565 56.400 0.120 0.000 0.876 51 E CB 1.503 31.334 29.700 0.218 0.000 1.009 51 E HN 0.264 nan 8.360 nan 0.000 0.416 52 G N 1.535 110.366 108.800 0.052 0.000 3.882 52 G HA2 0.353 4.321 3.960 0.012 0.000 0.283 52 G HA3 0.353 4.321 3.960 0.012 0.000 0.283 52 G C -0.299 174.600 174.900 -0.002 0.000 1.283 52 G CA -0.129 44.992 45.100 0.035 0.000 1.402 52 G HN 0.170 nan 8.290 nan 0.000 0.618 53 V N -0.784 119.127 119.914 -0.005 0.000 2.962 53 V HA 0.459 4.587 4.120 0.012 0.000 0.313 53 V C 0.726 176.728 176.094 -0.153 0.000 1.099 53 V CA -0.387 61.811 62.300 -0.169 0.000 0.971 53 V CB 2.108 33.699 31.823 -0.388 0.000 1.028 53 V HN 0.227 nan 8.190 nan 0.000 0.430 54 T N 2.290 116.690 114.554 -0.256 0.000 3.000 54 T HA 0.216 4.573 4.350 0.012 0.000 0.248 54 T C 0.340 174.793 174.700 -0.411 0.000 1.034 54 T CA 0.351 62.281 62.100 -0.284 0.000 1.060 54 T CB 0.057 68.755 68.868 -0.283 0.000 0.983 54 T HN 0.524 nan 8.240 nan 0.000 0.482 55 R N 0.585 120.856 120.500 -0.383 0.000 2.476 55 R HA 0.563 4.911 4.340 0.012 0.000 0.305 55 R C -1.823 174.324 176.300 -0.254 0.000 0.965 55 R CA -0.475 55.504 56.100 -0.201 0.000 0.867 55 R CB 0.985 31.125 30.300 -0.267 0.000 1.176 55 R HN 0.192 nan 8.270 nan 0.000 0.447 56 Y N 3.034 123.352 120.300 0.030 0.000 2.350 56 Y HA 0.425 4.981 4.550 0.009 0.000 0.338 56 Y C -1.982 173.958 175.900 0.068 0.000 0.961 56 Y CA -2.653 55.445 58.100 -0.002 0.000 1.100 56 Y CB 2.106 40.546 38.460 -0.034 0.000 1.179 56 Y HN 0.475 nan 8.280 nan 0.000 0.454 57 P HA 0.042 nan 4.420 nan 0.000 0.269 57 P C -0.734 176.601 177.300 0.059 0.000 1.209 57 P CA 0.066 63.226 63.100 0.101 0.000 0.776 57 P CB 1.470 33.170 31.700 0.000 0.000 0.876 58 V N 3.297 123.232 119.914 0.034 0.000 2.459 58 V HA 0.303 4.431 4.120 0.012 0.000 0.295 58 V C 0.237 176.303 176.094 -0.047 0.000 1.029 58 V CA -0.225 62.063 62.300 -0.020 0.000 0.874 58 V CB 1.490 33.316 31.823 0.005 0.000 0.985 58 V HN 0.712 nan 8.190 nan 0.000 0.438 59 c N 4.334 122.857 118.600 -0.129 0.000 2.493 59 c HA 0.671 5.248 4.570 0.012 0.000 0.326 59 c C 0.227 174.334 174.090 0.030 0.000 1.200 59 c CA -1.034 55.234 56.329 -0.100 0.000 1.739 59 c CB 1.436 43.765 42.510 -0.301 0.000 2.300 59 c HN 0.949 nan 8.230 nan 0.000 0.500 60 R N 1.905 122.457 120.500 0.087 0.000 2.246 60 R HA 0.352 4.699 4.340 0.012 0.000 0.332 60 R C 0.322 176.726 176.300 0.173 0.000 0.974 60 R CA -0.087 56.089 56.100 0.127 0.000 0.837 60 R CB 0.213 30.561 30.300 0.080 0.000 1.145 60 R HN 0.793 nan 8.270 nan 0.000 0.467 61 K N 0.995 121.538 120.400 0.239 0.000 9.188 61 K HA -0.278 4.049 4.320 0.012 0.000 0.503 61 K C -0.548 176.200 176.600 0.248 0.000 0.367 61 K CA 2.398 58.787 56.287 0.169 0.000 1.958 61 K CB -1.534 31.018 32.500 0.087 0.000 0.698 61 K HN 0.917 nan 8.250 nan 0.000 1.029 62 N N -0.410 118.447 118.700 0.262 0.000 2.571 62 N HA 0.428 5.176 4.740 0.012 0.000 0.273 62 N C -0.063 175.564 175.510 0.195 0.000 1.340 62 N CA -0.805 52.407 53.050 0.270 0.000 0.789 62 N CB 1.024 39.592 38.487 0.135 0.000 1.514 62 N HN -0.038 nan 8.380 nan 0.000 0.499 63 K N -1.069 119.422 120.400 0.151 0.000 2.555 63 K HA 0.020 4.347 4.320 0.012 0.000 0.193 63 K C -0.260 176.378 176.600 0.063 0.000 1.032 63 K CA 0.633 56.956 56.287 0.060 0.000 1.004 63 K CB -0.039 32.495 32.500 0.058 0.000 0.804 63 K HN 0.481 nan 8.250 nan 0.000 0.496 64 D N 0.429 120.875 120.400 0.076 0.000 2.350 64 D HA -0.054 4.594 4.640 0.012 0.000 0.213 64 D C -0.122 176.223 176.300 0.076 0.000 1.031 64 D CA 0.669 54.712 54.000 0.073 0.000 0.861 64 D CB 0.304 41.138 40.800 0.056 0.000 0.926 64 D HN 0.023 nan 8.370 nan 0.000 0.520 65 D N 1.208 121.655 120.400 0.078 0.000 2.514 65 D HA 0.087 4.735 4.640 0.012 0.000 0.267 65 D C -0.412 175.940 176.300 0.085 0.000 1.165 65 D CA -0.468 53.579 54.000 0.078 0.000 0.958 65 D CB 0.015 40.856 40.800 0.069 0.000 0.992 65 D HN -0.162 nan 8.370 nan 0.000 0.506 66 I N 3.568 124.214 120.570 0.126 0.000 2.416 66 I HA 0.068 4.246 4.170 0.012 0.000 0.288 66 I C 1.612 177.806 176.117 0.129 0.000 1.051 66 I CA -0.109 61.261 61.300 0.117 0.000 1.375 66 I CB 1.313 39.401 38.000 0.147 0.000 1.407 66 I HN 0.341 nan 8.210 nan 0.000 0.516 67 L N 5.160 126.431 121.223 0.079 0.000 2.416 67 L HA 0.306 4.653 4.340 0.012 0.000 0.216 67 L C 1.137 178.047 176.870 0.066 0.000 1.098 67 L CA 0.367 55.249 54.840 0.071 0.000 0.840 67 L CB -0.062 42.023 42.059 0.043 0.000 0.981 67 L HN 0.889 nan 8.230 nan 0.000 0.462 68 G N -0.001 108.840 108.800 0.068 0.000 2.398 68 G HA2 0.157 4.125 3.960 0.012 0.000 0.251 68 G HA3 0.157 4.125 3.960 0.012 0.000 0.251 68 G C -1.809 173.187 174.900 0.160 0.000 1.277 68 G CA -0.271 44.878 45.100 0.083 0.000 0.927 68 G HN -0.005 nan 8.290 nan 0.000 0.477 69 F N -0.585 119.348 119.950 -0.028 0.000 2.650 69 F HA 0.900 5.438 4.527 0.018 0.000 0.320 69 F C -0.409 175.397 175.800 0.010 0.000 1.091 69 F CA -0.920 57.070 58.000 -0.017 0.000 0.962 69 F CB 1.789 40.766 39.000 -0.038 0.000 1.363 69 F HN 1.074 nan 8.300 nan 0.000 0.482 70 V N -0.897 119.096 119.914 0.132 0.000 2.962 70 V HA 0.562 4.690 4.120 0.012 0.000 0.313 70 V C -1.440 174.797 176.094 0.239 0.000 1.099 70 V CA -0.547 61.748 62.300 -0.008 0.000 0.971 70 V CB 1.555 33.379 31.823 0.001 0.000 1.028 70 V HN 1.194 nan 8.190 nan 0.000 0.430 71 H N 2.375 121.482 119.070 0.062 0.000 2.463 71 H HA 0.487 5.049 4.556 0.010 0.000 0.332 71 H C 0.811 176.165 175.328 0.043 0.000 1.127 71 H CA -0.291 55.836 56.048 0.132 0.000 1.238 71 H CB 2.167 31.991 29.762 0.103 0.000 1.478 71 H HN 0.895 nan 8.280 nan 0.000 0.499 72 I N 3.842 124.503 120.570 0.150 0.000 2.335 72 I HA -0.276 3.901 4.170 0.012 0.000 0.251 72 I C 2.184 178.329 176.117 0.046 0.000 1.129 72 I CA 1.119 62.419 61.300 -0.001 0.000 1.402 72 I CB 0.041 38.017 38.000 -0.040 0.000 1.069 72 I HN 0.604 nan 8.210 nan 0.000 0.424 73 R N 0.397 121.112 120.500 0.357 0.000 2.073 73 R HA -0.151 4.196 4.340 0.012 0.000 0.229 73 R C 1.840 178.205 176.300 0.108 0.000 1.120 73 R CA 1.687 57.905 56.100 0.197 0.000 0.967 73 R CB -0.232 30.103 30.300 0.058 0.000 0.862 73 R HN 0.421 nan 8.270 nan 0.000 0.436 74 D N 0.937 121.374 120.400 0.061 0.000 2.104 74 D HA -0.191 4.456 4.640 0.012 0.000 0.194 74 D C 1.979 178.292 176.300 0.022 0.000 0.994 74 D CA 1.043 55.056 54.000 0.022 0.000 0.830 74 D CB -0.335 40.464 40.800 -0.001 0.000 0.959 74 D HN 0.167 nan 8.370 nan 0.000 0.452 75 L N -0.291 120.924 121.223 -0.012 0.000 2.012 75 L HA -0.238 4.109 4.340 0.012 0.000 0.210 75 L C 2.531 179.422 176.870 0.035 0.000 1.073 75 L CA 1.194 56.002 54.840 -0.053 0.000 0.748 75 L CB -0.336 41.611 42.059 -0.186 0.000 0.891 75 L HN 0.064 nan 8.230 nan 0.000 0.431 76 Y N -0.040 120.278 120.300 0.031 0.000 2.200 76 Y HA -0.168 4.391 4.550 0.015 0.000 0.290 76 Y C 2.586 178.494 175.900 0.014 0.000 1.137 76 Y CA 0.736 58.849 58.100 0.022 0.000 1.163 76 Y CB -0.784 37.696 38.460 0.034 0.000 0.988 76 Y HN 0.256 nan 8.280 nan 0.000 0.518 77 N N 0.142 118.945 118.700 0.171 0.000 2.166 77 N HA -0.168 4.579 4.740 0.012 0.000 0.186 77 N C 1.764 177.310 175.510 0.060 0.000 1.019 77 N CA 1.161 54.264 53.050 0.088 0.000 0.856 77 N CB -0.397 38.124 38.487 0.055 0.000 0.993 77 N HN 0.513 nan 8.380 nan 0.000 0.426 78 Q N 0.299 120.132 119.800 0.054 0.000 2.050 78 Q HA -0.135 4.213 4.340 0.012 0.000 0.202 78 Q C 1.886 177.910 176.000 0.041 0.000 0.980 78 Q CA 1.361 57.184 55.803 0.034 0.000 0.840 78 Q CB -0.031 28.719 28.738 0.020 0.000 0.898 78 Q HN 0.147 nan 8.270 nan 0.000 0.424 79 K N 0.920 121.358 120.400 0.064 0.000 2.103 79 K HA -0.056 4.271 4.320 0.012 0.000 0.204 79 K C 1.688 178.316 176.600 0.046 0.000 1.052 79 K CA 0.962 57.285 56.287 0.060 0.000 0.945 79 K CB -0.120 32.436 32.500 0.094 0.000 0.722 79 K HN 0.125 nan 8.250 nan 0.000 0.443 80 I N 0.889 121.490 120.570 0.050 0.000 2.202 80 I HA -0.264 3.913 4.170 0.012 0.000 0.242 80 I C 1.481 177.609 176.117 0.018 0.000 1.091 80 I CA 1.131 62.447 61.300 0.026 0.000 1.368 80 I CB -0.359 37.654 38.000 0.021 0.000 1.058 80 I HN 0.210 nan 8.210 nan 0.000 0.410 81 N N 0.757 119.470 118.700 0.022 0.000 2.171 81 N HA -0.135 4.612 4.740 0.012 0.000 0.184 81 N C 1.288 176.804 175.510 0.011 0.000 1.021 81 N CA 1.251 54.309 53.050 0.014 0.000 0.854 81 N CB -0.126 38.369 38.487 0.013 0.000 0.994 81 N HN 0.487 nan 8.380 nan 0.000 0.426 82 E N -0.638 119.570 120.200 0.014 0.000 2.562 82 E HA 0.123 4.480 4.350 0.012 0.000 0.214 82 E C -0.416 176.190 176.600 0.011 0.000 0.979 82 E CA -0.255 56.151 56.400 0.010 0.000 1.002 82 E CB 0.259 29.964 29.700 0.009 0.000 1.048 82 E HN 0.055 nan 8.360 nan 0.000 0.488 83 N N 1.950 120.659 118.700 0.014 0.000 2.721 83 N HA -0.205 4.543 4.740 0.012 0.000 0.249 83 N C -1.018 174.500 175.510 0.014 0.000 1.072 83 N CA 1.336 54.395 53.050 0.015 0.000 0.710 83 N CB -0.816 37.677 38.487 0.010 0.000 0.993 83 N HN 0.316 nan 8.380 nan 0.000 0.547 84 K N 0.048 120.457 120.400 0.015 0.000 2.557 84 K HA 0.417 4.744 4.320 0.012 0.000 0.257 84 K C -1.157 175.450 176.600 0.012 0.000 0.933 84 K CA -0.678 55.616 56.287 0.012 0.000 0.820 84 K CB 0.954 33.459 32.500 0.008 0.000 1.330 84 K HN 0.082 nan 8.250 nan 0.000 0.432 85 I N 2.874 123.449 120.570 0.008 0.000 2.336 85 I HA 0.302 4.479 4.170 0.012 0.000 0.292 85 I C -0.038 176.078 176.117 -0.002 0.000 0.991 85 I CA -0.001 61.300 61.300 0.002 0.000 1.227 85 I CB 1.653 39.650 38.000 -0.004 0.000 1.366 85 I HN 0.815 nan 8.210 nan 0.000 0.466 86 E N 7.102 127.299 120.200 -0.005 0.000 2.376 86 E HA 0.377 4.735 4.350 0.012 0.000 0.236 86 E C 0.488 177.080 176.600 -0.014 0.000 0.962 86 E CA -0.420 55.976 56.400 -0.007 0.000 0.768 86 E CB 0.616 30.312 29.700 -0.006 0.000 1.236 86 E HN 0.750 nan 8.360 nan 0.000 0.431 87 L N 0.656 121.871 121.223 -0.014 0.000 2.042 87 L HA -0.198 4.150 4.340 0.012 0.000 0.210 87 L C 2.832 179.685 176.870 -0.028 0.000 1.076 87 L CA 1.850 56.677 54.840 -0.022 0.000 0.749 87 L CB -0.104 41.946 42.059 -0.015 0.000 0.893 87 L HN 0.761 nan 8.230 nan 0.000 0.432 88 E N 0.626 120.814 120.200 -0.019 0.000 2.171 88 E HA -0.300 4.057 4.350 0.012 0.000 0.197 88 E C 1.614 178.197 176.600 -0.029 0.000 0.997 88 E CA 1.622 58.009 56.400 -0.021 0.000 0.810 88 E CB -0.490 29.204 29.700 -0.010 0.000 0.738 88 E HN 0.608 nan 8.360 nan 0.000 0.467 89 E N 0.408 120.591 120.200 -0.028 0.000 2.427 89 E HA 0.032 4.389 4.350 0.012 0.000 0.196 89 E C 1.822 178.396 176.600 -0.044 0.000 1.028 89 E CA 0.824 57.206 56.400 -0.030 0.000 0.864 89 E CB -0.007 29.680 29.700 -0.021 0.000 0.813 89 E HN 0.570 nan 8.360 nan 0.000 0.514 90 I N -2.305 118.231 120.570 -0.056 0.000 4.147 90 I HA 0.224 4.401 4.170 0.012 0.000 0.329 90 I C 0.028 176.067 176.117 -0.130 0.000 1.424 90 I CA -0.683 60.569 61.300 -0.079 0.000 1.127 90 I CB 0.457 38.421 38.000 -0.061 0.000 1.128 90 I HN -0.129 nan 8.210 nan 0.000 0.417 91 L N 3.041 124.193 121.223 -0.118 0.000 2.462 91 L HA 0.338 4.685 4.340 0.012 0.000 0.272 91 L C 0.118 176.855 176.870 -0.222 0.000 1.166 91 L CA 0.688 55.435 54.840 -0.155 0.000 0.880 91 L CB 0.150 42.159 42.059 -0.083 0.000 1.142 91 L HN 0.271 nan 8.230 nan 0.000 0.473 92 R N 3.580 123.830 120.500 -0.416 0.000 2.711 92 R HA 0.397 4.744 4.340 0.012 0.000 0.284 92 R C -0.829 175.295 176.300 -0.294 0.000 0.968 92 R CA -0.914 54.888 56.100 -0.497 0.000 0.924 92 R CB 1.253 30.943 30.300 -1.016 0.000 1.162 92 R HN 0.608 nan 8.270 nan 0.000 0.465 93 D N 2.368 122.732 120.400 -0.060 0.000 2.372 93 D HA 0.131 4.778 4.640 0.012 0.000 0.243 93 D C 0.156 176.587 176.300 0.218 0.000 1.121 93 D CA 0.289 54.332 54.000 0.072 0.000 0.898 93 D CB 0.904 41.738 40.800 0.056 0.000 1.202 93 D HN 0.195 nan 8.370 nan 0.000 0.428 94 I N -1.025 119.618 120.570 0.121 0.000 2.982 94 I HA 0.514 4.691 4.170 0.012 0.000 0.312 94 I C 0.063 176.113 176.117 -0.112 0.000 1.041 94 I CA -1.184 60.112 61.300 -0.007 0.000 1.053 94 I CB 0.892 38.792 38.000 -0.167 0.000 1.248 94 I HN 0.273 nan 8.210 nan 0.000 0.471 95 I N -0.339 120.127 120.570 -0.173 0.000 2.750 95 I HA 0.630 4.807 4.170 0.012 0.000 0.308 95 I C -1.523 174.426 176.117 -0.281 0.000 1.016 95 I CA -0.810 60.416 61.300 -0.123 0.000 1.098 95 I CB 1.755 39.735 38.000 -0.032 0.000 1.279 95 I HN 0.490 nan 8.210 nan 0.000 0.454 96 Y N 4.418 124.721 120.300 0.005 0.000 2.364 96 Y HA 0.705 5.253 4.550 -0.002 0.000 0.340 96 Y C 0.006 175.905 175.900 -0.002 0.000 0.975 96 Y CA -0.814 57.287 58.100 0.002 0.000 1.089 96 Y CB 1.802 40.267 38.460 0.008 0.000 1.192 96 Y HN 0.531 nan 8.280 nan 0.000 0.454 97 I N -1.062 119.579 120.570 0.119 0.000 2.785 97 I HA 0.711 4.889 4.170 0.012 0.000 0.302 97 I C -0.246 175.912 176.117 0.068 0.000 1.069 97 I CA -1.013 60.330 61.300 0.072 0.000 1.045 97 I CB 2.202 40.218 38.000 0.027 0.000 1.236 97 I HN 0.451 nan 8.210 nan 0.000 0.429 98 S N 1.857 117.586 115.700 0.048 0.000 2.580 98 S HA 0.102 4.580 4.470 0.012 0.000 0.274 98 S C 1.074 175.692 174.600 0.030 0.000 1.329 98 S CA 0.041 58.264 58.200 0.037 0.000 1.036 98 S CB 0.710 63.923 63.200 0.022 0.000 0.919 98 S HN 0.911 nan 8.310 nan 0.000 0.515 99 E N 2.947 123.165 120.200 0.031 0.000 2.409 99 E HA -0.118 4.240 4.350 0.012 0.000 0.198 99 E C 0.498 177.111 176.600 0.021 0.000 1.024 99 E CA 0.800 57.217 56.400 0.027 0.000 0.861 99 E CB -0.197 29.523 29.700 0.034 0.000 0.788 99 E HN 0.574 nan 8.360 nan 0.000 0.521 100 N N 0.646 119.357 118.700 0.017 0.000 2.280 100 N HA 0.065 4.812 4.740 0.012 0.000 0.192 100 N C 0.003 175.521 175.510 0.014 0.000 1.109 100 N CA -0.089 52.969 53.050 0.013 0.000 0.855 100 N CB 0.204 38.695 38.487 0.006 0.000 0.974 100 N HN 0.175 nan 8.380 nan 0.000 0.482 101 L N 2.337 123.570 121.223 0.016 0.000 2.490 101 L HA 0.049 4.397 4.340 0.012 0.000 0.274 101 L C 0.791 177.674 176.870 0.022 0.000 1.201 101 L CA 0.087 54.937 54.840 0.016 0.000 0.869 101 L CB 0.294 42.363 42.059 0.016 0.000 1.123 101 L HN 0.151 nan 8.230 nan 0.000 0.484 102 T N 2.002 116.572 114.554 0.026 0.000 2.899 102 T HA 0.258 4.615 4.350 0.012 0.000 0.295 102 T C 1.731 176.465 174.700 0.057 0.000 1.033 102 T CA -0.497 61.628 62.100 0.041 0.000 1.084 102 T CB 0.462 69.353 68.868 0.038 0.000 0.979 102 T HN 0.525 nan 8.240 nan 0.000 0.532 103 I N 1.337 121.958 120.570 0.086 0.000 2.335 103 I HA -0.205 3.973 4.170 0.012 0.000 0.251 103 I C 2.312 178.474 176.117 0.073 0.000 1.129 103 I CA 1.646 62.990 61.300 0.073 0.000 1.402 103 I CB -0.498 37.554 38.000 0.087 0.000 1.069 103 I HN 0.791 nan 8.210 nan 0.000 0.424 104 D N 1.227 121.727 120.400 0.166 0.000 2.149 104 D HA -0.179 4.468 4.640 0.012 0.000 0.201 104 D C 1.814 178.152 176.300 0.063 0.000 0.972 104 D CA 1.192 55.283 54.000 0.152 0.000 0.835 104 D CB -0.445 40.530 40.800 0.292 0.000 0.966 104 D HN 0.307 nan 8.370 nan 0.000 0.476 105 K N 0.419 120.848 120.400 0.049 0.000 2.228 105 K HA 0.197 4.524 4.320 0.012 0.000 0.202 105 K C 2.248 178.856 176.600 0.012 0.000 1.051 105 K CA 0.751 57.052 56.287 0.024 0.000 0.960 105 K CB 0.012 32.523 32.500 0.019 0.000 0.743 105 K HN 0.150 nan 8.250 nan 0.000 0.458 106 A N 1.693 124.519 122.820 0.010 0.000 1.877 106 A HA -0.175 4.153 4.320 0.012 0.000 0.216 106 A C 2.122 179.695 177.584 -0.019 0.000 1.186 106 A CA 1.236 53.270 52.037 -0.005 0.000 0.620 106 A CB -0.541 18.453 19.000 -0.009 0.000 0.822 106 A HN 0.224 nan 8.150 nan 0.000 0.443 107 L N 0.035 121.244 121.223 -0.024 0.000 2.017 107 L HA -0.157 4.190 4.340 0.012 0.000 0.208 107 L C 2.244 179.098 176.870 -0.026 0.000 1.073 107 L CA 2.437 57.254 54.840 -0.039 0.000 0.745 107 L CB -0.694 41.330 42.059 -0.060 0.000 0.894 107 L HN 0.535 nan 8.230 nan 0.000 0.432 108 E N -0.844 119.349 120.200 -0.012 0.000 2.070 108 E HA -0.331 4.027 4.350 0.012 0.000 0.197 108 E C 2.296 178.892 176.600 -0.007 0.000 1.004 108 E CA 1.569 57.965 56.400 -0.006 0.000 0.805 108 E CB -0.182 29.519 29.700 0.002 0.000 0.744 108 E HN 0.294 nan 8.360 nan 0.000 0.451 109 R N 1.175 121.671 120.500 -0.005 0.000 2.070 109 R HA -0.090 4.258 4.340 0.012 0.000 0.233 109 R C 2.066 178.361 176.300 -0.008 0.000 1.137 109 R CA 1.431 57.529 56.100 -0.003 0.000 0.945 109 R CB -0.602 29.698 30.300 0.001 0.000 0.845 109 R HN 0.168 nan 8.270 nan 0.000 0.430 110 I N 0.351 120.910 120.570 -0.019 0.000 2.315 110 I HA -0.217 3.961 4.170 0.012 0.000 0.248 110 I C 2.900 179.003 176.117 -0.023 0.000 1.117 110 I CA 1.498 62.781 61.300 -0.028 0.000 1.404 110 I CB -0.496 37.476 38.000 -0.048 0.000 1.071 110 I HN 0.327 nan 8.210 nan 0.000 0.419 111 R N 1.419 121.906 120.500 -0.022 0.000 2.073 111 R HA -0.191 4.156 4.340 0.012 0.000 0.234 111 R C 2.506 178.801 176.300 -0.008 0.000 1.134 111 R CA 2.217 58.307 56.100 -0.017 0.000 0.952 111 R CB -1.747 28.541 30.300 -0.020 0.000 0.850 111 R HN 0.476 nan 8.270 nan 0.000 0.433 112 K N 1.353 121.750 120.400 -0.005 0.000 2.057 112 K HA -0.105 4.223 4.320 0.012 0.000 0.207 112 K C 1.955 178.558 176.600 0.004 0.000 1.049 112 K CA 1.641 57.928 56.287 0.000 0.000 0.931 112 K CB -0.334 32.167 32.500 0.002 0.000 0.714 112 K HN 0.667 nan 8.250 nan 0.000 0.440 113 E N -1.047 119.156 120.200 0.005 0.000 2.481 113 E HA 0.052 4.409 4.350 0.012 0.000 0.195 113 E C 0.912 177.521 176.600 0.014 0.000 1.047 113 E CA 1.002 57.409 56.400 0.011 0.000 0.867 113 E CB 0.044 29.752 29.700 0.012 0.000 0.858 113 E HN 0.667 nan 8.360 nan 0.000 0.513 114 K N 0.044 120.449 120.400 0.009 0.000 3.192 114 K HA -0.178 4.150 4.320 0.012 0.000 0.278 114 K C -0.085 176.530 176.600 0.025 0.000 1.164 114 K CA 1.306 57.601 56.287 0.014 0.000 0.816 114 K CB -2.683 29.828 32.500 0.018 0.000 1.256 114 K HN 0.068 nan 8.250 nan 0.000 0.497 115 L N -0.718 120.513 121.223 0.013 0.000 2.286 115 L HA 0.614 4.961 4.340 0.012 0.000 0.265 115 L C 1.392 178.241 176.870 -0.036 0.000 1.012 115 L CA -0.656 54.194 54.840 0.017 0.000 0.818 115 L CB 2.003 44.070 42.059 0.014 0.000 1.337 115 L HN 0.221 nan 8.230 nan 0.000 0.438 116 Q N 0.646 120.395 119.800 -0.086 0.000 2.217 116 Q HA 0.427 4.775 4.340 0.012 0.000 0.217 116 Q C -1.084 174.774 176.000 -0.237 0.000 0.844 116 Q CA 0.032 55.754 55.803 -0.136 0.000 0.957 116 Q CB 1.339 30.013 28.738 -0.106 0.000 1.127 116 Q HN 0.328 nan 8.270 nan 0.000 0.503 117 L N 0.443 121.480 121.223 -0.310 0.000 2.505 117 L HA 0.701 5.049 4.340 0.012 0.000 0.266 117 L C -1.777 174.918 176.870 -0.293 0.000 0.954 117 L CA -0.572 54.036 54.840 -0.387 0.000 0.852 117 L CB 2.039 43.657 42.059 -0.736 0.000 1.282 117 L HN -0.038 nan 8.230 nan 0.000 0.403 118 A N 5.364 128.047 122.820 -0.228 0.000 2.343 118 A HA 0.783 5.111 4.320 0.012 0.000 0.316 118 A C -0.767 176.704 177.584 -0.188 0.000 1.104 118 A CA -0.475 51.448 52.037 -0.190 0.000 0.768 118 A CB 0.762 19.690 19.000 -0.120 0.000 1.213 118 A HN 0.637 nan 8.150 nan 0.000 0.456 119 I N 2.408 122.831 120.570 -0.246 0.000 2.416 119 I HA 0.221 4.398 4.170 0.012 0.000 0.288 119 I C -0.250 175.845 176.117 -0.038 0.000 1.051 119 I CA -0.142 61.056 61.300 -0.171 0.000 1.375 119 I CB 1.392 39.223 38.000 -0.282 0.000 1.407 119 I HN 0.325 nan 8.210 nan 0.000 0.516 120 V N 7.620 127.536 119.914 0.004 0.000 2.439 120 V HA 0.360 4.488 4.120 0.012 0.000 0.282 120 V C 0.083 176.227 176.094 0.083 0.000 1.039 120 V CA -0.565 61.758 62.300 0.039 0.000 0.913 120 V CB 1.772 33.602 31.823 0.012 0.000 0.983 120 V HN 0.386 nan 8.190 nan 0.000 0.460 121 V N 4.257 124.230 119.914 0.098 0.000 2.628 121 V HA 0.441 4.568 4.120 0.012 0.000 0.306 121 V C -0.339 175.801 176.094 0.077 0.000 1.045 121 V CA -0.680 61.683 62.300 0.104 0.000 0.905 121 V CB 2.291 34.183 31.823 0.114 0.000 0.997 121 V HN 1.114 nan 8.190 nan 0.000 0.436 122 D N 2.706 123.161 120.400 0.091 0.000 2.478 122 D HA 0.153 4.800 4.640 0.012 0.000 0.274 122 D C 0.650 176.996 176.300 0.076 0.000 1.234 122 D CA -0.399 53.665 54.000 0.107 0.000 1.069 122 D CB 0.619 41.524 40.800 0.176 0.000 1.113 122 D HN 0.514 nan 8.370 nan 0.000 0.571 123 E N -1.560 118.666 120.200 0.044 0.000 2.511 123 E HA -0.070 4.288 4.350 0.012 0.000 0.196 123 E C 0.278 176.695 176.600 -0.304 0.000 1.066 123 E CA 0.377 56.683 56.400 -0.155 0.000 0.871 123 E CB -0.154 29.381 29.700 -0.274 0.000 0.863 123 E HN 0.494 nan 8.360 nan 0.000 0.520 124 Y N -0.596 119.705 120.300 0.002 0.000 2.531 124 Y HA 0.274 4.831 4.550 0.011 0.000 0.249 124 Y C 1.366 177.261 175.900 -0.007 0.000 1.168 124 Y CA 0.008 58.107 58.100 -0.002 0.000 1.226 124 Y CB 1.300 39.761 38.460 0.002 0.000 1.177 124 Y HN 0.037 nan 8.280 nan 0.000 0.527 125 G N 0.674 109.538 108.800 0.106 0.000 2.182 125 G HA2 -0.151 3.816 3.960 0.012 0.000 0.248 125 G HA3 -0.151 3.816 3.960 0.012 0.000 0.248 125 G C 0.370 175.304 174.900 0.057 0.000 1.042 125 G CA 0.018 45.146 45.100 0.046 0.000 0.775 125 G HN 0.704 nan 8.290 nan 0.000 0.501 126 G N -1.462 107.394 108.800 0.094 0.000 2.537 126 G HA2 0.670 4.637 3.960 0.012 0.000 0.323 126 G HA3 0.670 4.637 3.960 0.012 0.000 0.323 126 G C -0.132 174.819 174.900 0.085 0.000 1.207 126 G CA 0.069 45.216 45.100 0.078 0.000 0.976 126 G HN 0.500 nan 8.290 nan 0.000 0.487 127 T N 0.531 115.134 114.554 0.082 0.000 2.752 127 T HA 0.291 4.649 4.350 0.012 0.000 0.295 127 T C 1.591 176.330 174.700 0.066 0.000 0.923 127 T CA 0.475 62.628 62.100 0.088 0.000 1.112 127 T CB 1.094 70.011 68.868 0.081 0.000 0.884 127 T HN 0.681 nan 8.240 nan 0.000 0.525 128 S N 2.479 118.218 115.700 0.064 0.000 2.503 128 S HA 0.499 4.977 4.470 0.012 0.000 0.215 128 S C 0.994 175.612 174.600 0.030 0.000 1.003 128 S CA 0.275 58.505 58.200 0.049 0.000 0.910 128 S CB 0.336 63.569 63.200 0.056 0.000 0.790 128 S HN 0.944 nan 8.310 nan 0.000 0.514 129 G N -0.190 108.624 108.800 0.024 0.000 2.336 129 G HA2 0.431 4.398 3.960 0.012 0.000 0.286 129 G HA3 0.431 4.398 3.960 0.012 0.000 0.286 129 G C -1.916 172.971 174.900 -0.022 0.000 1.269 129 G CA 0.051 45.151 45.100 -0.000 0.000 0.873 129 G HN 0.848 nan 8.290 nan 0.000 0.494 130 V N -1.110 118.776 119.914 -0.047 0.000 2.971 130 V HA 0.870 4.997 4.120 0.012 0.000 0.309 130 V C -1.270 174.769 176.094 -0.093 0.000 1.130 130 V CA -0.394 61.855 62.300 -0.084 0.000 0.964 130 V CB 1.837 33.595 31.823 -0.108 0.000 1.029 130 V HN 1.724 nan 8.190 nan 0.000 0.427 131 V N 4.396 124.241 119.914 -0.115 0.000 2.969 131 V HA 0.751 4.879 4.120 0.012 0.000 0.304 131 V C -0.517 175.491 176.094 -0.143 0.000 1.192 131 V CA 0.330 62.564 62.300 -0.111 0.000 0.962 131 V CB 2.534 34.309 31.823 -0.079 0.000 1.045 131 V HN 1.146 nan 8.190 nan 0.000 0.428 132 T N 4.246 118.716 114.554 -0.140 0.000 2.945 132 T HA 0.417 4.774 4.350 0.012 0.000 0.286 132 T C 0.996 175.621 174.700 -0.124 0.000 1.025 132 T CA 0.160 62.165 62.100 -0.158 0.000 1.039 132 T CB 1.397 70.166 68.868 -0.165 0.000 1.068 132 T HN 0.712 nan 8.240 nan 0.000 0.497 133 I N 1.916 122.413 120.570 -0.122 0.000 2.226 133 I HA -0.121 4.056 4.170 0.012 0.000 0.245 133 I C 2.011 178.075 176.117 -0.089 0.000 1.100 133 I CA 1.808 63.050 61.300 -0.096 0.000 1.374 133 I CB 0.078 38.028 38.000 -0.083 0.000 1.057 133 I HN 0.788 nan 8.210 nan 0.000 0.413 134 E N 0.779 120.926 120.200 -0.088 0.000 2.077 134 E HA -0.248 4.110 4.350 0.012 0.000 0.193 134 E C 1.812 178.365 176.600 -0.079 0.000 0.989 134 E CA 1.587 57.940 56.400 -0.078 0.000 0.800 134 E CB -0.237 29.420 29.700 -0.072 0.000 0.746 134 E HN 0.489 nan 8.360 nan 0.000 0.452 135 D N 0.277 120.627 120.400 -0.084 0.000 2.133 135 D HA -0.180 4.468 4.640 0.012 0.000 0.195 135 D C 1.908 178.162 176.300 -0.077 0.000 0.997 135 D CA 1.059 55.013 54.000 -0.077 0.000 0.840 135 D CB -0.150 40.602 40.800 -0.080 0.000 0.947 135 D HN 0.233 nan 8.370 nan 0.000 0.452 136 I N 0.088 120.607 120.570 -0.086 0.000 2.333 136 I HA -0.160 4.018 4.170 0.012 0.000 0.246 136 I C 2.366 178.407 176.117 -0.127 0.000 1.106 136 I CA 0.384 61.626 61.300 -0.095 0.000 1.411 136 I CB -0.050 37.896 38.000 -0.090 0.000 1.082 136 I HN -0.052 nan 8.210 nan 0.000 0.420 137 L N 0.436 121.589 121.223 -0.117 0.000 2.046 137 L HA -0.230 4.117 4.340 0.012 0.000 0.208 137 L C 2.554 179.351 176.870 -0.121 0.000 1.077 137 L CA 1.471 56.234 54.840 -0.128 0.000 0.747 137 L CB -0.612 41.389 42.059 -0.096 0.000 0.896 137 L HN 0.261 nan 8.230 nan 0.000 0.432 138 E N 0.386 120.531 120.200 -0.091 0.000 2.049 138 E HA -0.314 4.043 4.350 0.012 0.000 0.198 138 E C 2.054 178.609 176.600 -0.075 0.000 1.007 138 E CA 1.754 58.111 56.400 -0.072 0.000 0.809 138 E CB 0.066 29.731 29.700 -0.058 0.000 0.749 138 E HN 0.312 nan 8.360 nan 0.000 0.450 139 E N 0.317 120.467 120.200 -0.083 0.000 2.058 139 E HA -0.176 4.181 4.350 0.012 0.000 0.194 139 E C 1.925 178.447 176.600 -0.130 0.000 0.997 139 E CA 1.540 57.896 56.400 -0.074 0.000 0.801 139 E CB -0.219 29.447 29.700 -0.057 0.000 0.746 139 E HN 0.389 nan 8.360 nan 0.000 0.450 140 I N -0.277 120.129 120.570 -0.273 0.000 2.179 140 I HA -0.251 3.926 4.170 0.012 0.000 0.242 140 I C 2.109 178.055 176.117 -0.285 0.000 1.088 140 I CA 0.983 61.958 61.300 -0.542 0.000 1.357 140 I CB -0.225 37.325 38.000 -0.749 0.000 1.051 140 I HN 0.047 nan 8.210 nan 0.000 0.409 141 V N 0.919 120.730 119.914 -0.171 0.000 2.626 141 V HA -0.136 3.992 4.120 0.012 0.000 0.252 141 V C 2.588 178.664 176.094 -0.031 0.000 1.067 141 V CA 1.621 63.872 62.300 -0.082 0.000 1.081 141 V CB -1.823 29.961 31.823 -0.064 0.000 0.686 141 V HN 0.560 nan 8.190 nan 0.000 0.468 142 G N 0.680 109.462 108.800 -0.030 0.000 2.529 142 G HA2 -0.353 3.615 3.960 0.012 0.000 0.219 142 G HA3 -0.353 3.615 3.960 0.012 0.000 0.219 142 G C 1.569 176.500 174.900 0.053 0.000 1.177 142 G CA 1.537 46.643 45.100 0.010 0.000 0.773 142 G HN 0.645 nan 8.290 nan 0.000 0.573 143 E N -0.034 120.227 120.200 0.101 0.000 2.478 143 E HA 0.385 4.742 4.350 0.012 0.000 0.198 143 E C 1.280 177.976 176.600 0.160 0.000 1.046 143 E CA 0.735 57.244 56.400 0.181 0.000 0.870 143 E CB -0.376 29.546 29.700 0.370 0.000 0.818 143 E HN 0.790 nan 8.360 nan 0.000 0.527 144 I N 0.000 120.635 120.570 0.109 0.000 2.984 144 I HA 0.000 4.177 4.170 0.012 0.000 0.288 144 I CA 0.000 61.355 61.300 0.092 0.000 1.566 144 I CB 0.000 38.048 38.000 0.080 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494