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 1n0f_1_B DATA FIRST_RESID 24 DATA SEQUENCE GHMLLGTFNI TLDAKNRISL PAKLRAFFEG SIVINRGFEN CLEVRKPQDF DATA SEQUENCE QKYFEQFNSF PSTQKDTRTL KRLIFANANF VDVDTAGRVL IPNNLINDAK DATA SEQUENCE LDKEIVLIGQ FDHLEIWDKK LYEDYLANSE SLETVAERM 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G C 0.000 174.959 174.900 0.099 0.000 0.946 24 G CA 0.000 45.133 45.100 0.055 0.000 0.502 25 H N -0.222 118.891 119.070 0.071 0.000 2.735 25 H HA 0.413 4.969 4.556 0.000 0.000 0.250 25 H C 1.104 176.465 175.328 0.055 0.000 0.948 25 H CA 0.112 56.181 56.048 0.034 0.000 1.137 25 H CB -0.251 29.506 29.762 -0.009 0.000 1.440 25 H HN 0.475 nan 8.280 nan 0.000 0.444 26 M N 0.555 120.139 119.600 -0.027 0.000 2.393 26 M HA 0.505 4.985 4.480 0.000 0.000 0.299 26 M C -1.607 174.389 176.300 -0.508 0.000 1.103 26 M CA -0.865 54.065 55.300 -0.617 0.000 0.910 26 M CB 3.190 35.090 32.600 -1.166 0.000 1.659 26 M HN -0.119 nan 8.290 nan 0.000 0.445 27 L N 4.615 125.430 121.223 -0.681 0.000 2.260 27 L HA 0.617 4.957 4.340 0.000 0.000 0.289 27 L C -0.860 175.881 176.870 -0.215 0.000 1.057 27 L CA -0.233 54.314 54.840 -0.488 0.000 0.811 27 L CB 0.680 42.359 42.059 -0.634 0.000 1.184 27 L HN 0.670 nan 8.230 nan 0.000 0.429 28 L N 2.656 123.840 121.223 -0.066 0.000 2.327 28 L HA 0.965 5.305 4.340 0.000 0.000 0.258 28 L C 0.327 177.263 176.870 0.110 0.000 1.024 28 L CA -0.891 53.961 54.840 0.020 0.000 0.825 28 L CB 2.100 44.166 42.059 0.013 0.000 1.386 28 L HN 0.712 nan 8.230 nan 0.000 0.417 29 G N 0.286 109.099 108.800 0.022 0.000 2.661 29 G HA2 -0.046 3.914 3.960 0.000 0.000 0.685 29 G HA3 -0.046 3.914 3.960 0.000 0.000 0.685 29 G C -0.891 173.867 174.900 -0.237 0.000 1.298 29 G CA -0.723 44.290 45.100 -0.146 0.000 0.855 29 G HN 0.570 nan 8.290 nan 0.000 0.560 30 T N 0.466 114.693 114.554 -0.545 0.000 2.856 30 T HA 0.733 5.084 4.350 0.000 0.000 0.283 30 T C -0.880 173.328 174.700 -0.821 0.000 1.008 30 T CA -0.088 61.760 62.100 -0.420 0.000 0.997 30 T CB 1.060 69.794 68.868 -0.223 0.000 0.992 30 T HN 0.582 nan 8.240 nan 0.000 0.454 31 F N 1.747 121.666 119.950 -0.052 0.000 2.569 31 F HA 0.425 4.952 4.527 0.000 0.000 0.312 31 F C 0.401 176.182 175.800 -0.032 0.000 1.109 31 F CA -1.083 56.900 58.000 -0.029 0.000 0.919 31 F CB 1.685 40.673 39.000 -0.020 0.000 1.211 31 F HN 0.327 nan 8.300 nan 0.000 0.446 32 N N 4.701 123.478 118.700 0.128 0.000 2.422 32 N HA 0.651 5.391 4.740 0.000 0.000 0.266 32 N C -0.891 174.674 175.510 0.093 0.000 1.007 32 N CA -0.110 52.989 53.050 0.082 0.000 0.941 32 N CB 1.748 40.265 38.487 0.049 0.000 1.115 32 N HN 0.712 nan 8.380 nan 0.000 0.492 33 I N -1.842 118.772 120.570 0.074 0.000 3.354 33 I HA 0.580 4.750 4.170 0.000 0.000 0.316 33 I C -0.755 175.385 176.117 0.039 0.000 1.182 33 I CA -0.724 60.609 61.300 0.055 0.000 0.942 33 I CB 2.322 40.350 38.000 0.047 0.000 1.299 33 I HN 0.055 nan 8.210 nan 0.000 0.473 34 T N 2.891 117.461 114.554 0.026 0.000 2.856 34 T HA 0.455 4.805 4.350 0.000 0.000 0.283 34 T C -0.541 174.165 174.700 0.010 0.000 1.008 34 T CA -0.488 61.624 62.100 0.020 0.000 0.997 34 T CB 1.822 70.701 68.868 0.019 0.000 0.992 34 T HN 0.463 nan 8.240 nan 0.000 0.454 35 L N 4.520 125.748 121.223 0.009 0.000 2.261 35 L HA 0.283 4.623 4.340 0.000 0.000 0.289 35 L C 0.219 177.089 176.870 -0.000 0.000 1.059 35 L CA -0.730 54.110 54.840 -0.000 0.000 0.816 35 L CB 0.354 42.413 42.059 0.001 0.000 1.191 35 L HN 0.794 nan 8.230 nan 0.000 0.431 36 D N 3.570 123.968 120.400 -0.004 0.000 2.369 36 D HA 0.007 4.647 4.640 0.000 0.000 0.241 36 D C 0.996 177.293 176.300 -0.004 0.000 1.271 36 D CA 0.105 54.103 54.000 -0.003 0.000 0.942 36 D CB 0.985 41.782 40.800 -0.005 0.000 1.129 36 D HN 0.465 nan 8.370 nan 0.000 0.476 37 A N 0.093 122.911 122.820 -0.003 0.000 2.070 37 A HA -0.175 4.145 4.320 0.000 0.000 0.220 37 A C 1.696 179.276 177.584 -0.007 0.000 1.159 37 A CA 1.247 53.282 52.037 -0.004 0.000 0.656 37 A CB -0.584 18.415 19.000 -0.002 0.000 0.800 37 A HN 0.597 nan 8.150 nan 0.000 0.453 38 K N -0.420 119.975 120.400 -0.009 0.000 2.437 38 K HA 0.179 4.499 4.320 0.000 0.000 0.198 38 K C -0.144 176.447 176.600 -0.015 0.000 1.024 38 K CA 0.281 56.562 56.287 -0.011 0.000 1.148 38 K CB -0.221 32.272 32.500 -0.011 0.000 0.860 38 K HN 0.624 nan 8.250 nan 0.000 0.515 39 N N 0.881 119.572 118.700 -0.015 0.000 2.818 39 N HA -0.184 4.556 4.740 0.000 0.000 0.250 39 N C -0.927 174.567 175.510 -0.026 0.000 1.108 39 N CA 0.153 53.191 53.050 -0.020 0.000 0.745 39 N CB -0.585 37.888 38.487 -0.022 0.000 1.104 39 N HN 0.172 nan 8.380 nan 0.000 0.557 40 R N 0.370 120.856 120.500 -0.023 0.000 2.668 40 R HA 0.726 5.066 4.340 0.000 0.000 0.279 40 R C -0.305 175.978 176.300 -0.028 0.000 0.976 40 R CA -0.391 55.692 56.100 -0.029 0.000 0.978 40 R CB 1.851 32.136 30.300 -0.025 0.000 1.133 40 R HN 0.101 nan 8.270 nan 0.000 0.484 41 I N 0.140 120.687 120.570 -0.038 0.000 2.646 41 I HA 0.303 4.473 4.170 0.000 0.000 0.299 41 I C -0.579 175.512 176.117 -0.044 0.000 1.036 41 I CA -0.559 60.718 61.300 -0.038 0.000 1.074 41 I CB 2.476 40.446 38.000 -0.050 0.000 1.258 41 I HN 0.536 nan 8.210 nan 0.000 0.430 42 S N 6.071 121.749 115.700 -0.037 0.000 2.433 42 S HA 0.493 4.963 4.470 0.000 0.000 0.310 42 S C -0.292 174.273 174.600 -0.058 0.000 1.097 42 S CA -0.599 57.577 58.200 -0.039 0.000 1.103 42 S CB 0.797 63.984 63.200 -0.023 0.000 0.992 42 S HN 0.319 nan 8.310 nan 0.000 0.469 43 L N 4.667 125.848 121.223 -0.070 0.000 2.455 43 L HA 0.158 4.498 4.340 0.000 0.000 0.272 43 L C -1.524 175.284 176.870 -0.104 0.000 1.174 43 L CA -1.532 53.251 54.840 -0.095 0.000 0.869 43 L CB 0.269 42.292 42.059 -0.059 0.000 1.130 43 L HN 0.440 nan 8.230 nan 0.000 0.474 44 P HA -0.246 nan 4.420 nan 0.000 0.245 44 P C 0.889 178.109 177.300 -0.134 0.000 1.203 44 P CA 1.187 64.148 63.100 -0.230 0.000 0.754 44 P CB 0.190 31.503 31.700 -0.646 0.000 0.896 45 A N -1.890 120.885 122.820 -0.075 0.000 1.344 45 A HA -0.436 3.884 4.320 0.000 0.000 0.222 45 A C 1.942 179.514 177.584 -0.021 0.000 0.391 45 A CA 1.993 54.015 52.037 -0.025 0.000 1.096 45 A CB -2.174 16.822 19.000 -0.006 0.000 1.468 45 A HN 0.258 nan 8.150 nan 0.000 0.722 46 K N -1.063 119.314 120.400 -0.038 0.000 2.020 46 K HA -0.108 4.212 4.320 0.000 0.000 0.212 46 K C 1.726 178.309 176.600 -0.029 0.000 1.050 46 K CA 1.835 58.118 56.287 -0.006 0.000 0.929 46 K CB -0.297 32.229 32.500 0.044 0.000 0.714 46 K HN 0.496 nan 8.250 nan 0.000 0.443 47 L N 0.739 121.889 121.223 -0.121 0.000 2.291 47 L HA -0.036 4.304 4.340 0.000 0.000 0.214 47 L C 2.209 179.164 176.870 0.142 0.000 1.120 47 L CA 1.256 56.067 54.840 -0.049 0.000 0.799 47 L CB -0.714 41.260 42.059 -0.142 0.000 0.925 47 L HN 0.125 nan 8.230 nan 0.000 0.446 48 R N 0.004 120.562 120.500 0.097 0.000 2.105 48 R HA -0.188 4.152 4.340 0.000 0.000 0.239 48 R C 2.243 178.639 176.300 0.161 0.000 1.135 48 R CA 1.322 57.516 56.100 0.157 0.000 0.967 48 R CB -0.109 30.231 30.300 0.066 0.000 0.861 48 R HN 0.331 nan 8.270 nan 0.000 0.442 49 A N 1.001 123.873 122.820 0.087 0.000 1.852 49 A HA -0.278 4.043 4.320 0.000 0.000 0.217 49 A C 1.997 179.600 177.584 0.032 0.000 1.215 49 A CA 1.771 53.834 52.037 0.043 0.000 0.641 49 A CB -1.235 17.773 19.000 0.013 0.000 0.838 49 A HN 0.551 nan 8.150 nan 0.000 0.450 50 F N -0.505 119.344 119.950 -0.167 0.000 2.106 50 F HA -0.201 4.326 4.527 0.000 0.000 0.299 50 F C 0.227 175.789 175.800 -0.397 0.000 1.082 50 F CA 1.230 59.023 58.000 -0.344 0.000 1.244 50 F CB -0.245 38.407 39.000 -0.579 0.000 0.997 50 F HN 0.122 nan 8.300 nan 0.000 0.486 51 F N 1.001 121.085 119.950 0.223 0.000 2.404 51 F HA 0.296 4.823 4.527 0.000 0.000 0.345 51 F C 0.797 176.612 175.800 0.026 0.000 1.110 51 F CA -0.897 57.180 58.000 0.128 0.000 1.130 51 F CB 0.855 39.954 39.000 0.166 0.000 1.129 51 F HN -0.095 nan 8.300 nan 0.000 0.500 52 E N 1.615 121.913 120.200 0.163 0.000 3.753 52 E HA 0.182 4.532 4.350 0.000 0.000 0.554 52 E C 1.830 178.495 176.600 0.108 0.000 0.301 52 E CA 0.359 56.812 56.400 0.088 0.000 3.317 52 E CB -0.252 29.470 29.700 0.037 0.000 2.350 52 E HN 0.750 nan 8.360 nan 0.000 0.382 53 G N -0.285 108.560 108.800 0.075 0.000 2.403 53 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 53 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 53 G C 0.461 175.402 174.900 0.067 0.000 1.154 53 G CA 1.002 46.136 45.100 0.058 0.000 0.784 53 G HN 0.344 nan 8.290 nan 0.000 0.538 54 S N -0.844 114.916 115.700 0.100 0.000 2.697 54 S HA 0.751 5.221 4.470 0.000 0.000 0.289 54 S C -0.828 173.860 174.600 0.147 0.000 1.149 54 S CA -0.693 57.572 58.200 0.109 0.000 0.850 54 S CB 2.285 65.561 63.200 0.126 0.000 1.151 54 S HN 0.691 nan 8.310 nan 0.000 0.491 55 I N -2.235 118.395 120.570 0.100 0.000 3.279 55 I HA 0.882 5.052 4.170 0.000 0.000 0.315 55 I C -1.320 174.777 176.117 -0.032 0.000 1.187 55 I CA -1.266 60.066 61.300 0.054 0.000 0.953 55 I CB 1.480 39.402 38.000 -0.130 0.000 1.279 55 I HN 0.491 nan 8.210 nan 0.000 0.465 56 V N 2.476 122.282 119.914 -0.179 0.000 2.628 56 V HA 0.465 4.585 4.120 0.000 0.000 0.306 56 V C 0.407 176.284 176.094 -0.362 0.000 1.045 56 V CA -0.161 61.839 62.300 -0.501 0.000 0.905 56 V CB 1.642 32.858 31.823 -1.011 0.000 0.997 56 V HN 0.904 nan 8.190 nan 0.000 0.436 57 I N 3.286 123.647 120.570 -0.349 0.000 3.345 57 I HA 0.233 4.403 4.170 0.000 0.000 0.258 57 I C 0.812 176.802 176.117 -0.212 0.000 1.134 57 I CA 0.733 61.893 61.300 -0.232 0.000 1.457 57 I CB 0.326 38.221 38.000 -0.174 0.000 1.425 57 I HN 1.120 nan 8.210 nan 0.000 0.461 58 N N 1.866 120.436 118.700 -0.217 0.000 4.779 58 N HA -0.330 4.410 4.740 0.000 0.000 0.346 58 N C -0.186 175.222 175.510 -0.171 0.000 1.304 58 N CA 0.982 53.931 53.050 -0.167 0.000 2.940 58 N CB -0.390 38.036 38.487 -0.102 0.000 0.418 58 N HN 0.525 nan 8.380 nan 0.000 0.851 59 R N 1.433 121.815 120.500 -0.196 0.000 2.410 59 R HA 0.639 4.979 4.340 0.000 0.000 0.288 59 R C 0.646 176.754 176.300 -0.321 0.000 1.051 59 R CA -0.188 55.770 56.100 -0.238 0.000 1.021 59 R CB 0.760 30.925 30.300 -0.225 0.000 1.032 59 R HN 0.737 nan 8.270 nan 0.000 0.481 60 G N 2.099 110.691 108.800 -0.346 0.000 2.702 60 G HA2 0.422 4.382 3.960 0.000 0.000 0.254 60 G HA3 0.422 4.382 3.960 0.000 0.000 0.254 60 G C -1.113 173.476 174.900 -0.519 0.000 1.380 60 G CA -0.985 43.862 45.100 -0.421 0.000 1.042 60 G HN 0.441 nan 8.290 nan 0.000 0.557 61 F N -1.098 118.788 119.950 -0.106 0.000 2.399 61 F HA 0.485 5.012 4.527 0.000 0.000 0.328 61 F C 0.840 176.550 175.800 -0.150 0.000 1.084 61 F CA -0.231 57.728 58.000 -0.069 0.000 1.053 61 F CB 1.566 40.583 39.000 0.028 0.000 1.209 61 F HN 0.529 nan 8.300 nan 0.000 0.502 62 E N 0.736 121.016 120.200 0.132 0.000 2.791 62 E HA -0.283 4.067 4.350 0.000 0.000 0.271 62 E C -0.812 175.661 176.600 -0.212 0.000 1.044 62 E CA 0.807 57.234 56.400 0.045 0.000 0.814 62 E CB -1.738 28.056 29.700 0.158 0.000 1.400 62 E HN 0.649 nan 8.360 nan 0.000 0.423 63 N N -2.498 116.060 118.700 -0.236 0.000 2.753 63 N HA -0.227 4.513 4.740 0.000 0.000 0.252 63 N C 0.434 175.611 175.510 -0.555 0.000 1.071 63 N CA 1.138 54.012 53.050 -0.292 0.000 0.690 63 N CB -1.967 36.433 38.487 -0.145 0.000 0.906 63 N HN 0.604 nan 8.380 nan 0.000 0.552 64 C N -2.625 116.282 119.300 -0.653 0.000 3.730 64 C HA 0.569 5.029 4.460 0.000 0.000 0.397 64 C C 0.445 175.137 174.990 -0.497 0.000 1.468 64 C CA -0.346 58.147 59.018 -0.875 0.000 1.931 64 C CB -0.273 26.481 27.740 -1.644 0.000 2.773 64 C HN 0.468 nan 8.230 nan 0.000 0.692 65 L N 1.789 122.807 121.223 -0.342 0.000 2.492 65 L HA -0.083 4.257 4.340 0.000 0.000 0.539 65 L C -0.457 176.314 176.870 -0.164 0.000 1.002 65 L CA 1.018 55.721 54.840 -0.228 0.000 1.255 65 L CB -1.212 40.733 42.059 -0.189 0.000 1.655 65 L HN 0.644 nan 8.230 nan 0.000 0.843 66 E N 2.129 122.256 120.200 -0.121 0.000 2.212 66 E HA 0.827 5.177 4.350 0.000 0.000 0.270 66 E C -0.792 175.799 176.600 -0.015 0.000 0.956 66 E CA -1.042 55.348 56.400 -0.016 0.000 0.825 66 E CB 2.596 32.233 29.700 -0.105 0.000 1.167 66 E HN 0.255 nan 8.360 nan 0.000 0.400 67 V N 2.495 122.449 119.914 0.067 0.000 2.588 67 V HA 0.509 4.630 4.120 0.000 0.000 0.304 67 V C -0.351 175.867 176.094 0.206 0.000 1.042 67 V CA -0.658 61.650 62.300 0.014 0.000 0.877 67 V CB 1.662 33.404 31.823 -0.134 0.000 0.996 67 V HN 0.609 nan 8.190 nan 0.000 0.425 68 R N 2.596 123.231 120.500 0.225 0.000 2.740 68 R HA 0.526 4.866 4.340 0.000 0.000 0.273 68 R C -1.037 175.545 176.300 0.471 0.000 0.998 68 R CA -1.102 55.263 56.100 0.442 0.000 0.900 68 R CB 2.636 33.168 30.300 0.387 0.000 1.223 68 R HN 0.555 nan 8.270 nan 0.000 0.466 69 K N 1.536 122.281 120.400 0.574 0.000 2.319 69 K HA 0.072 4.392 4.320 0.000 0.000 0.265 69 K C -1.797 174.987 176.600 0.306 0.000 1.000 69 K CA -1.329 55.202 56.287 0.407 0.000 0.943 69 K CB 0.602 33.228 32.500 0.209 0.000 0.950 69 K HN 0.210 nan 8.250 nan 0.000 0.485 70 P HA -0.177 nan 4.420 nan 0.000 0.215 70 P C 0.728 178.197 177.300 0.282 0.000 1.153 70 P CA 1.323 64.585 63.100 0.269 0.000 0.853 70 P CB 0.278 32.182 31.700 0.339 0.000 0.788 71 Q N -0.369 119.560 119.800 0.215 0.000 2.096 71 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 71 Q C 1.786 177.911 176.000 0.208 0.000 0.982 71 Q CA 1.707 57.616 55.803 0.178 0.000 0.850 71 Q CB -1.058 27.748 28.738 0.113 0.000 0.901 71 Q HN 0.322 nan 8.270 nan 0.000 0.422 72 D N -0.665 119.880 120.400 0.240 0.000 2.224 72 D HA -0.109 4.532 4.640 0.000 0.000 0.205 72 D C 1.435 177.930 176.300 0.326 0.000 0.965 72 D CA 0.554 54.718 54.000 0.273 0.000 0.852 72 D CB -0.212 40.776 40.800 0.313 0.000 0.947 72 D HN 0.172 nan 8.370 nan 0.000 0.494 73 F N 1.776 121.854 119.950 0.214 0.000 2.186 73 F HA -0.173 4.354 4.527 0.000 0.000 0.299 73 F C 2.422 178.405 175.800 0.306 0.000 1.090 73 F CA 1.161 59.312 58.000 0.251 0.000 1.307 73 F CB -0.156 38.917 39.000 0.121 0.000 1.019 73 F HN -0.176 nan 8.300 nan 0.000 0.489 74 Q N 1.030 120.977 119.800 0.244 0.000 2.030 74 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 74 Q C 2.111 178.208 176.000 0.160 0.000 0.986 74 Q CA 2.282 58.185 55.803 0.166 0.000 0.843 74 Q CB -0.426 28.419 28.738 0.177 0.000 0.904 74 Q HN 0.388 nan 8.270 nan 0.000 0.420 75 K N -1.019 119.484 120.400 0.171 0.000 2.147 75 K HA -0.183 4.137 4.320 0.000 0.000 0.205 75 K C 2.088 178.788 176.600 0.168 0.000 1.049 75 K CA 1.284 57.661 56.287 0.151 0.000 0.936 75 K CB -0.349 32.241 32.500 0.151 0.000 0.722 75 K HN 0.328 nan 8.250 nan 0.000 0.446 76 Y N 0.535 120.865 120.300 0.050 0.000 2.242 76 Y HA -0.232 4.318 4.550 0.000 0.000 0.291 76 Y C 1.899 177.869 175.900 0.116 0.000 1.137 76 Y CA 1.107 59.235 58.100 0.047 0.000 1.181 76 Y CB -0.401 38.095 38.460 0.059 0.000 0.989 76 Y HN 0.040 nan 8.280 nan 0.000 0.527 77 F N 1.305 121.208 119.950 -0.079 0.000 2.134 77 F HA -0.127 4.400 4.527 0.000 0.000 0.299 77 F C 2.067 177.872 175.800 0.007 0.000 1.097 77 F CA 2.157 60.121 58.000 -0.060 0.000 1.264 77 F CB -0.581 38.227 39.000 -0.320 0.000 1.001 77 F HN 0.115 nan 8.300 nan 0.000 0.479 78 E N 0.019 120.102 120.200 -0.195 0.000 2.097 78 E HA -0.310 4.040 4.350 0.000 0.000 0.196 78 E C 2.080 178.472 176.600 -0.347 0.000 1.000 78 E CA 1.729 57.960 56.400 -0.281 0.000 0.804 78 E CB -0.383 29.282 29.700 -0.058 0.000 0.740 78 E HN 0.622 nan 8.360 nan 0.000 0.454 79 Q N -0.674 118.943 119.800 -0.305 0.000 2.368 79 Q HA -0.167 4.173 4.340 0.000 0.000 0.210 79 Q C 1.491 177.165 176.000 -0.545 0.000 0.982 79 Q CA 0.888 56.455 55.803 -0.394 0.000 0.884 79 Q CB -0.045 28.472 28.738 -0.370 0.000 0.933 79 Q HN 0.285 nan 8.270 nan 0.000 0.460 80 F N 0.141 119.859 119.950 -0.387 0.000 2.317 80 F HA 0.019 4.546 4.527 0.000 0.000 0.290 80 F C 1.812 177.485 175.800 -0.213 0.000 1.075 80 F CA 0.412 58.319 58.000 -0.154 0.000 1.380 80 F CB -0.185 38.700 39.000 -0.193 0.000 1.093 80 F HN -0.025 nan 8.300 nan 0.000 0.524 81 N N 0.037 118.529 118.700 -0.346 0.000 2.503 81 N HA -0.163 4.577 4.740 0.000 0.000 0.189 81 N C 1.628 177.053 175.510 -0.141 0.000 1.048 81 N CA 1.244 54.151 53.050 -0.239 0.000 0.905 81 N CB -0.352 37.955 38.487 -0.300 0.000 0.951 81 N HN 0.198 nan 8.380 nan 0.000 0.446 82 S N -1.320 114.231 115.700 -0.249 0.000 2.650 82 S HA 0.091 4.561 4.470 0.000 0.000 0.219 82 S C 0.120 174.525 174.600 -0.325 0.000 0.960 82 S CA -0.192 57.827 58.200 -0.301 0.000 0.925 82 S CB -0.361 62.591 63.200 -0.412 0.000 0.775 82 S HN 0.013 nan 8.310 nan 0.000 0.525 83 F N 2.133 122.060 119.950 -0.038 0.000 2.420 83 F HA 0.475 5.002 4.527 0.000 0.000 0.342 83 F C -1.215 174.592 175.800 0.012 0.000 1.113 83 F CA -2.334 55.669 58.000 0.006 0.000 1.059 83 F CB 0.859 39.899 39.000 0.067 0.000 1.128 83 F HN -0.075 nan 8.300 nan 0.000 0.475 84 P HA -0.389 nan 4.420 nan 0.000 0.223 84 P C 1.225 178.588 177.300 0.105 0.000 1.073 84 P CA 3.352 66.529 63.100 0.128 0.000 1.008 84 P CB 0.135 31.905 31.700 0.117 0.000 0.760 85 S N -4.769 110.997 115.700 0.110 0.000 1.860 85 S HA -0.225 4.245 4.470 0.000 0.000 0.241 85 S C 1.414 176.050 174.600 0.061 0.000 1.007 85 S CA 1.808 60.060 58.200 0.087 0.000 1.412 85 S CB -2.633 60.619 63.200 0.086 0.000 1.757 85 S HN 0.571 nan 8.310 nan 0.000 0.547 86 T N -0.325 114.262 114.554 0.055 0.000 3.088 86 T HA 0.228 4.578 4.350 0.000 0.000 0.259 86 T C 0.549 175.271 174.700 0.036 0.000 1.122 86 T CA 0.380 62.505 62.100 0.041 0.000 1.095 86 T CB -0.025 68.865 68.868 0.036 0.000 0.930 86 T HN 0.334 nan 8.240 nan 0.000 0.508 87 Q N 1.584 121.410 119.800 0.043 0.000 2.286 87 Q HA 0.272 4.612 4.340 0.000 0.000 0.257 87 Q C 1.094 177.105 176.000 0.019 0.000 0.941 87 Q CA -0.119 55.703 55.803 0.032 0.000 0.912 87 Q CB 1.831 30.593 28.738 0.040 0.000 1.192 87 Q HN 0.415 nan 8.270 nan 0.000 0.410 88 K N 2.813 123.220 120.400 0.012 0.000 2.020 88 K HA -0.228 4.092 4.320 0.000 0.000 0.212 88 K C 0.580 177.176 176.600 -0.006 0.000 1.050 88 K CA 1.825 58.115 56.287 0.005 0.000 0.929 88 K CB 0.306 32.808 32.500 0.004 0.000 0.714 88 K HN 0.521 nan 8.250 nan 0.000 0.443 89 D N -0.098 120.292 120.400 -0.016 0.000 2.123 89 D HA -0.126 4.514 4.640 0.000 0.000 0.196 89 D C 1.828 178.090 176.300 -0.063 0.000 0.992 89 D CA 1.491 55.468 54.000 -0.038 0.000 0.833 89 D CB -0.488 40.283 40.800 -0.048 0.000 0.954 89 D HN 0.308 nan 8.370 nan 0.000 0.455 90 T N 0.984 115.503 114.554 -0.058 0.000 2.720 90 T HA -0.153 4.197 4.350 0.000 0.000 0.268 90 T C 1.994 176.679 174.700 -0.025 0.000 1.037 90 T CA 1.017 63.078 62.100 -0.065 0.000 1.144 90 T CB -0.025 68.857 68.868 0.023 0.000 0.864 90 T HN 0.201 nan 8.240 nan 0.000 0.444 91 R N 0.452 120.951 120.500 -0.001 0.000 2.075 91 R HA -0.028 4.312 4.340 0.000 0.000 0.232 91 R C 2.783 179.076 176.300 -0.011 0.000 1.126 91 R CA 1.503 57.610 56.100 0.011 0.000 0.963 91 R CB -0.672 29.640 30.300 0.020 0.000 0.858 91 R HN 0.325 nan 8.270 nan 0.000 0.435 92 T N 1.899 116.438 114.554 -0.025 0.000 2.746 92 T HA -0.129 4.221 4.350 0.000 0.000 0.267 92 T C 1.745 176.406 174.700 -0.065 0.000 1.039 92 T CA 1.008 63.087 62.100 -0.035 0.000 1.142 92 T CB -0.189 68.662 68.868 -0.028 0.000 0.866 92 T HN 0.071 nan 8.240 nan 0.000 0.444 93 L N 1.090 122.263 121.223 -0.084 0.000 2.017 93 L HA -0.011 4.329 4.340 0.000 0.000 0.208 93 L C 2.202 178.930 176.870 -0.236 0.000 1.073 93 L CA 1.830 56.590 54.840 -0.134 0.000 0.745 93 L CB -0.404 41.575 42.059 -0.134 0.000 0.894 93 L HN 0.077 nan 8.230 nan 0.000 0.432 94 K N -0.995 119.306 120.400 -0.164 0.000 2.097 94 K HA -0.124 4.196 4.320 0.000 0.000 0.205 94 K C 2.229 178.796 176.600 -0.054 0.000 1.050 94 K CA 1.370 57.601 56.287 -0.094 0.000 0.938 94 K CB -0.137 32.458 32.500 0.159 0.000 0.718 94 K HN 0.266 nan 8.250 nan 0.000 0.442 95 R N 0.670 121.148 120.500 -0.037 0.000 2.075 95 R HA -0.013 4.327 4.340 0.000 0.000 0.232 95 R C 2.233 178.481 176.300 -0.087 0.000 1.126 95 R CA 1.045 57.131 56.100 -0.024 0.000 0.963 95 R CB -0.244 30.049 30.300 -0.012 0.000 0.858 95 R HN 0.121 nan 8.270 nan 0.000 0.435 96 L N 0.133 121.277 121.223 -0.132 0.000 2.201 96 L HA -0.154 4.186 4.340 0.000 0.000 0.212 96 L C 2.100 178.823 176.870 -0.245 0.000 1.105 96 L CA 1.103 55.848 54.840 -0.158 0.000 0.775 96 L CB -0.244 41.729 42.059 -0.144 0.000 0.913 96 L HN 0.223 nan 8.230 nan 0.000 0.440 97 I N -1.444 118.893 120.570 -0.387 0.000 2.405 97 I HA -0.158 4.012 4.170 0.000 0.000 0.236 97 I C 2.063 177.879 176.117 -0.501 0.000 1.071 97 I CA 0.852 61.813 61.300 -0.565 0.000 1.398 97 I CB -0.214 37.216 38.000 -0.951 0.000 1.162 97 I HN -0.000 nan 8.210 nan 0.000 0.432 98 F N 1.269 121.203 119.950 -0.026 0.000 2.451 98 F HA -0.045 4.482 4.527 0.000 0.000 0.299 98 F C 2.425 178.217 175.800 -0.014 0.000 1.101 98 F CA 0.784 58.798 58.000 0.024 0.000 1.436 98 F CB -1.062 37.950 39.000 0.019 0.000 1.074 98 F HN 0.019 nan 8.300 nan 0.000 0.553 99 A N -0.337 122.512 122.820 0.048 0.000 2.167 99 A HA -0.039 4.281 4.320 0.000 0.000 0.214 99 A C 1.683 179.260 177.584 -0.012 0.000 1.151 99 A CA 1.031 53.084 52.037 0.026 0.000 0.735 99 A CB -0.445 18.555 19.000 0.001 0.000 0.802 99 A HN 0.302 nan 8.150 nan 0.000 0.467 100 N N -0.342 118.329 118.700 -0.049 0.000 2.187 100 N HA 0.267 5.007 4.740 0.000 0.000 0.212 100 N C 0.259 175.714 175.510 -0.092 0.000 1.152 100 N CA 0.550 53.554 53.050 -0.077 0.000 0.872 100 N CB 0.540 38.959 38.487 -0.113 0.000 1.025 100 N HN 0.401 nan 8.380 nan 0.000 0.514 101 A N 0.604 123.382 122.820 -0.069 0.000 2.304 101 A HA 0.451 4.771 4.320 0.000 0.000 0.271 101 A C 0.628 178.111 177.584 -0.169 0.000 1.091 101 A CA -0.108 51.833 52.037 -0.160 0.000 0.812 101 A CB 0.420 19.336 19.000 -0.140 0.000 1.056 101 A HN 0.268 nan 8.150 nan 0.000 0.489 102 N N -1.462 117.088 118.700 -0.250 0.000 2.067 102 N HA 0.247 4.987 4.740 0.000 0.000 0.227 102 N C -1.378 174.117 175.510 -0.024 0.000 1.348 102 N CA -0.163 52.813 53.050 -0.124 0.000 0.879 102 N CB 0.375 38.817 38.487 -0.074 0.000 1.109 102 N HN 0.495 nan 8.380 nan 0.000 0.501 103 F N 0.774 120.622 119.950 -0.170 0.000 2.086 103 F HA -0.202 4.325 4.527 0.000 0.000 0.338 103 F C -0.753 174.994 175.800 -0.089 0.000 1.105 103 F CA -0.077 57.853 58.000 -0.116 0.000 1.151 103 F CB -1.012 37.938 39.000 -0.084 0.000 1.729 103 F HN -0.291 nan 8.300 nan 0.000 0.750 104 V N 3.432 123.423 119.914 0.130 0.000 3.007 104 V HA 0.519 4.639 4.120 0.000 0.000 0.311 104 V C -0.232 175.887 176.094 0.041 0.000 1.120 104 V CA -1.180 61.147 62.300 0.046 0.000 0.980 104 V CB 2.475 34.285 31.823 -0.022 0.000 1.033 104 V HN 0.425 nan 8.190 nan 0.000 0.429 105 D N 1.341 121.749 120.400 0.014 0.000 2.175 105 D HA 0.440 5.080 4.640 0.000 0.000 0.248 105 D C -0.603 175.691 176.300 -0.010 0.000 1.047 105 D CA -0.129 53.877 54.000 0.009 0.000 0.883 105 D CB 2.424 43.224 40.800 -0.000 0.000 1.180 105 D HN 0.221 nan 8.370 nan 0.000 0.438 106 V N 3.288 123.199 119.914 -0.005 0.000 2.385 106 V HA 0.037 4.157 4.120 0.000 0.000 0.269 106 V C 0.506 176.597 176.094 -0.005 0.000 1.043 106 V CA -0.731 61.559 62.300 -0.017 0.000 0.906 106 V CB 1.033 32.855 31.823 -0.003 0.000 0.995 106 V HN 0.542 nan 8.190 nan 0.000 0.467 107 D N 3.437 123.830 120.400 -0.013 0.000 2.369 107 D HA -0.010 4.630 4.640 0.000 0.000 0.241 107 D C 1.515 177.813 176.300 -0.003 0.000 1.271 107 D CA 0.396 54.391 54.000 -0.008 0.000 0.942 107 D CB 0.500 41.293 40.800 -0.012 0.000 1.129 107 D HN 0.555 nan 8.370 nan 0.000 0.476 108 T N -2.602 111.951 114.554 -0.002 0.000 2.720 108 T HA -0.168 4.182 4.350 0.000 0.000 0.268 108 T C 1.856 176.557 174.700 0.001 0.000 1.037 108 T CA 1.442 63.542 62.100 0.001 0.000 1.144 108 T CB -0.869 67.998 68.868 -0.001 0.000 0.864 108 T HN 0.570 nan 8.240 nan 0.000 0.444 109 A N 1.051 123.870 122.820 -0.003 0.000 2.239 109 A HA 0.516 4.836 4.320 0.000 0.000 0.209 109 A C 1.987 179.568 177.584 -0.005 0.000 1.171 109 A CA 0.715 52.750 52.037 -0.003 0.000 0.768 109 A CB -1.246 17.750 19.000 -0.006 0.000 0.790 109 A HN 1.533 nan 8.150 nan 0.000 0.478 110 G N -0.869 107.929 108.800 -0.004 0.000 2.149 110 G HA2 -0.236 3.724 3.960 0.000 0.000 0.235 110 G HA3 -0.236 3.724 3.960 0.000 0.000 0.235 110 G C 0.074 174.959 174.900 -0.026 0.000 1.018 110 G CA 0.295 45.392 45.100 -0.006 0.000 0.728 110 G HN 0.675 nan 8.290 nan 0.000 0.508 111 R N -1.287 119.196 120.500 -0.028 0.000 2.643 111 R HA 0.782 5.123 4.340 0.000 0.000 0.272 111 R C -0.152 176.118 176.300 -0.050 0.000 0.995 111 R CA -0.766 55.310 56.100 -0.040 0.000 1.032 111 R CB 2.043 32.325 30.300 -0.029 0.000 1.126 111 R HN 0.141 nan 8.270 nan 0.000 0.505 112 V N 2.363 122.238 119.914 -0.064 0.000 2.588 112 V HA 0.310 4.430 4.120 0.000 0.000 0.304 112 V C -0.654 175.405 176.094 -0.059 0.000 1.042 112 V CA -0.828 61.428 62.300 -0.074 0.000 0.877 112 V CB 1.938 33.691 31.823 -0.116 0.000 0.996 112 V HN 0.539 nan 8.190 nan 0.000 0.425 113 L N 5.881 127.075 121.223 -0.049 0.000 2.268 113 L HA 0.524 4.864 4.340 0.000 0.000 0.289 113 L C -0.363 176.478 176.870 -0.048 0.000 1.064 113 L CA -0.339 54.476 54.840 -0.041 0.000 0.824 113 L CB 0.644 42.685 42.059 -0.031 0.000 1.202 113 L HN 0.571 nan 8.230 nan 0.000 0.433 114 I N 7.124 127.663 120.570 -0.052 0.000 2.471 114 I HA 0.161 4.331 4.170 0.000 0.000 0.286 114 I C -1.851 174.235 176.117 -0.050 0.000 1.079 114 I CA -1.739 59.526 61.300 -0.059 0.000 1.398 114 I CB 0.725 38.688 38.000 -0.062 0.000 1.403 114 I HN 0.392 nan 8.210 nan 0.000 0.530 115 P HA 0.003 nan 4.420 nan 0.000 0.265 115 P C 0.381 177.654 177.300 -0.045 0.000 1.187 115 P CA 0.074 63.146 63.100 -0.046 0.000 0.766 115 P CB 0.471 32.140 31.700 -0.052 0.000 0.820 116 N N 2.843 121.522 118.700 -0.036 0.000 2.018 116 N HA -0.216 4.524 4.740 0.000 0.000 0.196 116 N C 1.403 176.891 175.510 -0.038 0.000 1.043 116 N CA 2.240 55.270 53.050 -0.033 0.000 0.856 116 N CB -0.911 37.560 38.487 -0.026 0.000 1.042 116 N HN 0.594 nan 8.380 nan 0.000 0.423 117 N N 0.455 119.131 118.700 -0.039 0.000 2.091 117 N HA -0.174 4.566 4.740 0.000 0.000 0.193 117 N C 1.615 177.091 175.510 -0.057 0.000 1.021 117 N CA 1.227 54.251 53.050 -0.044 0.000 0.862 117 N CB -0.540 37.921 38.487 -0.044 0.000 1.018 117 N HN 0.066 nan 8.380 nan 0.000 0.429 118 L N 0.627 121.810 121.223 -0.066 0.000 2.056 118 L HA 0.009 4.349 4.340 0.000 0.000 0.207 118 L C 2.285 179.109 176.870 -0.076 0.000 1.078 118 L CA 1.009 55.799 54.840 -0.084 0.000 0.749 118 L CB -0.852 41.151 42.059 -0.094 0.000 0.901 118 L HN 0.324 nan 8.230 nan 0.000 0.433 119 I N 0.141 120.675 120.570 -0.060 0.000 2.248 119 I HA -0.334 3.836 4.170 0.000 0.000 0.248 119 I C 1.990 178.081 176.117 -0.043 0.000 1.107 119 I CA 1.353 62.624 61.300 -0.048 0.000 1.373 119 I CB -0.950 37.029 38.000 -0.035 0.000 1.055 119 I HN 0.441 nan 8.210 nan 0.000 0.418 120 N N 0.571 119.246 118.700 -0.043 0.000 2.290 120 N HA -0.111 4.629 4.740 0.000 0.000 0.179 120 N C 1.395 176.878 175.510 -0.045 0.000 1.016 120 N CA 0.837 53.866 53.050 -0.036 0.000 0.871 120 N CB -0.275 38.194 38.487 -0.030 0.000 0.987 120 N HN 0.315 nan 8.380 nan 0.000 0.431 121 D N 1.659 122.022 120.400 -0.062 0.000 2.103 121 D HA -0.079 4.561 4.640 0.000 0.000 0.190 121 D C 0.744 176.994 176.300 -0.085 0.000 0.997 121 D CA 0.961 54.915 54.000 -0.077 0.000 0.833 121 D CB -0.345 40.394 40.800 -0.103 0.000 0.961 121 D HN 0.205 nan 8.370 nan 0.000 0.447 122 A N 0.756 123.515 122.820 -0.102 0.000 2.363 122 A HA 0.197 4.517 4.320 0.000 0.000 0.270 122 A C 0.336 177.889 177.584 -0.051 0.000 1.121 122 A CA -0.402 51.570 52.037 -0.109 0.000 0.800 122 A CB 0.481 19.391 19.000 -0.150 0.000 1.052 122 A HN -0.109 nan 8.150 nan 0.000 0.493 123 K N 3.004 123.394 120.400 -0.016 0.000 3.000 123 K HA 0.148 4.468 4.320 0.000 0.000 0.265 123 K C -0.525 176.084 176.600 0.014 0.000 1.260 123 K CA -0.163 56.127 56.287 0.004 0.000 1.209 123 K CB -0.979 31.536 32.500 0.025 0.000 1.484 123 K HN 0.455 nan 8.250 nan 0.000 0.283 124 L N 1.193 122.415 121.223 -0.002 0.000 2.485 124 L HA -0.058 4.282 4.340 0.000 0.000 0.275 124 L C 1.329 178.205 176.870 0.010 0.000 1.207 124 L CA 1.007 55.851 54.840 0.006 0.000 0.855 124 L CB 0.235 42.286 42.059 -0.014 0.000 1.114 124 L HN 0.432 nan 8.230 nan 0.000 0.485 125 D N 0.869 121.281 120.400 0.019 0.000 2.900 125 D HA 0.180 4.820 4.640 0.000 0.000 0.175 125 D C -0.501 175.809 176.300 0.016 0.000 1.476 125 D CA 0.076 54.087 54.000 0.017 0.000 1.488 125 D CB 0.644 41.459 40.800 0.025 0.000 1.426 125 D HN 0.349 nan 8.370 nan 0.000 0.295 126 K N 0.404 120.819 120.400 0.024 0.000 2.584 126 K HA 0.254 4.574 4.320 0.000 0.000 0.260 126 K C -1.767 174.853 176.600 0.033 0.000 0.949 126 K CA -0.296 56.005 56.287 0.023 0.000 0.888 126 K CB 0.991 33.502 32.500 0.020 0.000 1.330 126 K HN 0.143 nan 8.250 nan 0.000 0.432 127 E N 3.933 124.154 120.200 0.035 0.000 6.605 127 E HA -0.108 4.242 4.350 0.000 0.000 0.187 127 E C -0.785 175.852 176.600 0.060 0.000 1.061 127 E CA 0.175 56.602 56.400 0.046 0.000 1.499 127 E CB -0.300 29.429 29.700 0.049 0.000 0.942 127 E HN 0.368 nan 8.360 nan 0.000 0.316 128 I N 1.748 122.352 120.570 0.056 0.000 2.707 128 I HA 0.544 4.714 4.170 0.000 0.000 0.309 128 I C 0.658 176.814 176.117 0.064 0.000 1.001 128 I CA -0.879 60.460 61.300 0.066 0.000 1.129 128 I CB 1.862 39.888 38.000 0.043 0.000 1.308 128 I HN 0.127 nan 8.210 nan 0.000 0.466 129 V N 5.212 125.165 119.914 0.065 0.000 2.577 129 V HA 0.437 4.557 4.120 0.000 0.000 0.303 129 V C -0.246 175.853 176.094 0.008 0.000 1.042 129 V CA -0.602 61.689 62.300 -0.015 0.000 0.872 129 V CB 2.354 34.048 31.823 -0.215 0.000 0.998 129 V HN 0.390 nan 8.190 nan 0.000 0.423 130 L N 6.308 127.569 121.223 0.062 0.000 2.296 130 L HA 0.683 5.023 4.340 0.000 0.000 0.286 130 L C -0.437 176.512 176.870 0.131 0.000 1.023 130 L CA -0.539 54.369 54.840 0.113 0.000 0.812 130 L CB 1.670 43.809 42.059 0.132 0.000 1.223 130 L HN 0.659 nan 8.230 nan 0.000 0.421 131 I N -0.493 120.117 120.570 0.068 0.000 2.569 131 I HA 0.739 4.909 4.170 0.000 0.000 0.296 131 I C 0.374 176.535 176.117 0.074 0.000 1.028 131 I CA -0.712 60.610 61.300 0.038 0.000 1.082 131 I CB 1.929 39.877 38.000 -0.087 0.000 1.264 131 I HN 0.514 nan 8.210 nan 0.000 0.429 132 G N 3.731 112.583 108.800 0.087 0.000 2.415 132 G HA2 0.375 4.335 3.960 0.000 0.000 0.269 132 G HA3 0.375 4.335 3.960 0.000 0.000 0.269 132 G C -0.078 174.791 174.900 -0.052 0.000 1.209 132 G CA -0.271 44.833 45.100 0.007 0.000 0.835 132 G HN 0.693 nan 8.290 nan 0.000 0.534 133 Q N 1.810 121.508 119.800 -0.170 0.000 2.129 133 Q HA 0.172 4.512 4.340 0.000 0.000 0.274 133 Q C 0.590 176.579 176.000 -0.019 0.000 0.854 133 Q CA -0.840 54.848 55.803 -0.190 0.000 1.123 133 Q CB -0.068 28.284 28.738 -0.643 0.000 1.226 133 Q HN 0.748 nan 8.270 nan 0.000 0.454 134 F N 0.646 120.504 119.950 -0.152 0.000 2.555 134 F HA -0.510 4.017 4.527 0.000 0.000 0.706 134 F C 1.152 176.908 175.800 -0.074 0.000 0.486 134 F CA 2.570 60.515 58.000 -0.092 0.000 0.722 134 F CB -0.604 38.382 39.000 -0.023 0.000 1.605 134 F HN 0.242 nan 8.300 nan 0.000 0.268 135 D N -0.608 119.977 120.400 0.309 0.000 2.123 135 D HA -0.011 4.629 4.640 0.000 0.000 0.200 135 D C 0.832 177.301 176.300 0.282 0.000 0.976 135 D CA 1.976 56.180 54.000 0.341 0.000 0.831 135 D CB -0.182 40.885 40.800 0.443 0.000 0.974 135 D HN 0.727 nan 8.370 nan 0.000 0.469 136 H N -2.407 116.709 119.070 0.076 0.000 3.038 136 H HA 0.532 5.088 4.556 0.000 0.000 0.289 136 H C -1.275 174.089 175.328 0.059 0.000 1.510 136 H CA -0.893 55.206 56.048 0.087 0.000 1.227 136 H CB 0.760 30.561 29.762 0.066 0.000 1.880 136 H HN -0.122 nan 8.280 nan 0.000 0.594 137 L N 0.321 121.631 121.223 0.145 0.000 2.341 137 L HA 0.395 4.735 4.340 0.000 0.000 0.267 137 L C -0.488 176.460 176.870 0.129 0.000 1.009 137 L CA -0.351 54.528 54.840 0.066 0.000 0.819 137 L CB 1.951 44.081 42.059 0.119 0.000 1.323 137 L HN 0.721 nan 8.230 nan 0.000 0.425 138 E N 3.506 123.772 120.200 0.111 0.000 2.210 138 E HA 0.474 4.824 4.350 0.000 0.000 0.266 138 E C -1.211 175.459 176.600 0.116 0.000 0.883 138 E CA -0.487 55.995 56.400 0.136 0.000 0.761 138 E CB 2.477 32.347 29.700 0.284 0.000 1.156 138 E HN 0.395 nan 8.360 nan 0.000 0.412 139 I N 2.980 123.538 120.570 -0.021 0.000 2.312 139 I HA 0.316 4.486 4.170 0.000 0.000 0.290 139 I C -0.862 175.228 176.117 -0.046 0.000 1.008 139 I CA -0.461 60.838 61.300 -0.003 0.000 1.226 139 I CB 0.544 38.508 38.000 -0.059 0.000 1.371 139 I HN 0.362 nan 8.210 nan 0.000 0.468 140 W N 4.145 125.389 121.300 -0.093 0.000 2.799 140 W HA 0.333 4.993 4.660 0.000 0.000 0.349 140 W C -0.176 176.334 176.519 -0.016 0.000 1.100 140 W CA -0.577 56.736 57.345 -0.054 0.000 1.174 140 W CB 0.827 30.242 29.460 -0.075 0.000 1.427 140 W HN 0.329 nan 8.180 nan 0.000 0.547 141 D N 1.374 121.961 120.400 0.312 0.000 2.308 141 D HA 0.068 4.708 4.640 0.000 0.000 0.251 141 D C 1.225 177.686 176.300 0.267 0.000 1.127 141 D CA 0.108 54.235 54.000 0.212 0.000 0.876 141 D CB 1.284 42.184 40.800 0.165 0.000 1.176 141 D HN 0.406 nan 8.370 nan 0.000 0.446 142 K N 3.142 123.652 120.400 0.183 0.000 2.044 142 K HA -0.296 4.024 4.320 0.000 0.000 0.210 142 K C 1.619 178.329 176.600 0.182 0.000 1.049 142 K CA 1.581 57.973 56.287 0.175 0.000 0.927 142 K CB 0.035 32.602 32.500 0.112 0.000 0.713 142 K HN 0.275 nan 8.250 nan 0.000 0.443 143 K N 0.659 121.147 120.400 0.147 0.000 2.002 143 K HA -0.117 4.203 4.320 0.000 0.000 0.209 143 K C 1.929 178.624 176.600 0.159 0.000 1.048 143 K CA 1.389 57.749 56.287 0.122 0.000 0.930 143 K CB -0.472 32.085 32.500 0.095 0.000 0.714 143 K HN 0.092 nan 8.250 nan 0.000 0.438 144 L N 0.252 121.607 121.223 0.219 0.000 2.081 144 L HA -0.168 4.172 4.340 0.000 0.000 0.212 144 L C 2.333 179.416 176.870 0.355 0.000 1.080 144 L CA 1.751 56.769 54.840 0.297 0.000 0.754 144 L CB -0.988 41.289 42.059 0.364 0.000 0.893 144 L HN 0.316 nan 8.230 nan 0.000 0.433 145 Y N 0.499 120.911 120.300 0.186 0.000 2.200 145 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 145 Y C 2.436 178.263 175.900 -0.121 0.000 1.137 145 Y CA 1.627 59.610 58.100 -0.195 0.000 1.163 145 Y CB -0.121 38.123 38.460 -0.359 0.000 0.988 145 Y HN 0.304 nan 8.280 nan 0.000 0.518 146 E N -0.275 119.885 120.200 -0.066 0.000 2.077 146 E HA -0.207 4.143 4.350 0.000 0.000 0.193 146 E C 1.650 178.173 176.600 -0.129 0.000 0.989 146 E CA 1.300 57.613 56.400 -0.145 0.000 0.800 146 E CB -0.133 29.555 29.700 -0.020 0.000 0.746 146 E HN 0.526 nan 8.360 nan 0.000 0.452 147 D N 0.148 120.534 120.400 -0.024 0.000 2.144 147 D HA -0.167 4.473 4.640 0.000 0.000 0.200 147 D C 1.708 178.003 176.300 -0.008 0.000 0.978 147 D CA 0.824 54.826 54.000 0.003 0.000 0.833 147 D CB -0.384 40.458 40.800 0.069 0.000 0.961 147 D HN 0.213 nan 8.370 nan 0.000 0.470 148 Y N 1.067 121.287 120.300 -0.134 0.000 2.165 148 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 148 Y C 1.992 177.753 175.900 -0.232 0.000 1.155 148 Y CA 1.129 59.145 58.100 -0.141 0.000 1.164 148 Y CB -0.258 38.070 38.460 -0.219 0.000 0.978 148 Y HN -0.122 nan 8.280 nan 0.000 0.513 149 L N 0.227 121.238 121.223 -0.352 0.000 2.093 149 L HA -0.054 4.286 4.340 0.000 0.000 0.208 149 L C 2.660 179.359 176.870 -0.285 0.000 1.085 149 L CA 1.806 56.404 54.840 -0.404 0.000 0.755 149 L CB -1.628 40.155 42.059 -0.460 0.000 0.904 149 L HN 0.361 nan 8.230 nan 0.000 0.435 150 A N -0.721 121.975 122.820 -0.207 0.000 1.902 150 A HA -0.135 4.185 4.320 0.000 0.000 0.217 150 A C 1.675 179.175 177.584 -0.141 0.000 1.181 150 A CA 1.333 53.286 52.037 -0.139 0.000 0.623 150 A CB -0.468 18.478 19.000 -0.090 0.000 0.818 150 A HN 0.493 nan 8.150 nan 0.000 0.443 151 N N -0.134 118.467 118.700 -0.165 0.000 2.471 151 N HA 0.280 5.020 4.740 0.000 0.000 0.290 151 N C 0.288 175.652 175.510 -0.243 0.000 1.345 151 N CA 1.024 53.979 53.050 -0.158 0.000 0.920 151 N CB -0.417 37.999 38.487 -0.119 0.000 1.093 151 N HN 0.736 nan 8.380 nan 0.000 0.499 152 S N -0.745 114.801 115.700 -0.256 0.000 3.303 152 S HA -0.181 4.289 4.470 0.000 0.000 0.856 152 S C -0.137 174.348 174.600 -0.192 0.000 1.103 152 S CA 0.251 58.277 58.200 -0.291 0.000 1.118 152 S CB -1.340 61.521 63.200 -0.565 0.000 0.839 152 S HN 0.459 nan 8.310 nan 0.000 0.272 153 E N 2.645 122.766 120.200 -0.132 0.000 2.816 153 E HA 0.471 4.821 4.350 0.000 0.000 0.260 153 E C 0.974 177.523 176.600 -0.085 0.000 1.414 153 E CA -0.115 56.230 56.400 -0.091 0.000 1.074 153 E CB 0.264 29.926 29.700 -0.063 0.000 1.123 153 E HN 1.033 nan 8.360 nan 0.000 0.664 154 S N 0.075 115.738 115.700 -0.061 0.000 2.592 154 S HA 0.015 4.485 4.470 0.000 0.000 0.271 154 S C 0.914 175.490 174.600 -0.040 0.000 1.326 154 S CA -0.704 57.465 58.200 -0.051 0.000 1.024 154 S CB 0.885 64.061 63.200 -0.039 0.000 0.921 154 S HN 0.523 nan 8.310 nan 0.000 0.527 155 L N 1.242 122.445 121.223 -0.034 0.000 2.013 155 L HA -0.105 4.235 4.340 0.000 0.000 0.212 155 L C 2.207 179.066 176.870 -0.017 0.000 1.073 155 L CA 2.112 56.939 54.840 -0.021 0.000 0.753 155 L CB -1.340 40.708 42.059 -0.017 0.000 0.890 155 L HN 0.834 nan 8.230 nan 0.000 0.432 156 E N -0.859 119.330 120.200 -0.019 0.000 2.047 156 E HA -0.150 4.201 4.350 0.000 0.000 0.191 156 E C 2.103 178.693 176.600 -0.016 0.000 0.987 156 E CA 1.853 58.244 56.400 -0.016 0.000 0.799 156 E CB -0.800 28.890 29.700 -0.017 0.000 0.752 156 E HN 0.489 nan 8.360 nan 0.000 0.449 157 T N 0.426 114.968 114.554 -0.021 0.000 2.684 157 T HA -0.152 4.198 4.350 0.000 0.000 0.267 157 T C 1.999 176.688 174.700 -0.017 0.000 1.036 157 T CA 1.423 63.511 62.100 -0.020 0.000 1.148 157 T CB -0.383 68.469 68.868 -0.026 0.000 0.863 157 T HN -0.035 nan 8.240 nan 0.000 0.436 158 V N 1.469 121.372 119.914 -0.018 0.000 2.358 158 V HA -0.118 4.002 4.120 0.000 0.000 0.246 158 V C 2.865 178.956 176.094 -0.005 0.000 1.047 158 V CA 1.554 63.847 62.300 -0.011 0.000 1.035 158 V CB -1.195 30.622 31.823 -0.009 0.000 0.658 158 V HN 0.530 nan 8.190 nan 0.000 0.452 159 A N -0.042 122.774 122.820 -0.006 0.000 1.883 159 A HA -0.281 4.039 4.320 0.000 0.000 0.217 159 A C 2.158 179.738 177.584 -0.006 0.000 1.186 159 A CA 2.088 54.122 52.037 -0.004 0.000 0.624 159 A CB -0.636 18.360 19.000 -0.006 0.000 0.822 159 A HN 0.519 nan 8.150 nan 0.000 0.444 160 E N 0.172 120.368 120.200 -0.008 0.000 2.187 160 E HA -0.209 4.141 4.350 0.000 0.000 0.199 160 E C 2.043 178.638 176.600 -0.007 0.000 1.004 160 E CA 1.638 58.033 56.400 -0.008 0.000 0.813 160 E CB -0.229 29.465 29.700 -0.010 0.000 0.736 160 E HN 0.635 nan 8.360 nan 0.000 0.468 161 R N -0.708 119.788 120.500 -0.006 0.000 2.275 161 R HA 0.047 4.387 4.340 0.000 0.000 0.199 161 R C 0.664 176.962 176.300 -0.004 0.000 0.989 161 R CA 0.015 56.112 56.100 -0.005 0.000 1.016 161 R CB -0.092 30.205 30.300 -0.005 0.000 0.918 161 R HN 0.215 nan 8.270 nan 0.000 0.473 162 M N 0.000 119.598 119.600 -0.003 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 162 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411