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 2c2v_1_L DATA FIRST_RESID 36 DATA SEQUENCE VKVPRNFRLL EELEEGQKGV GDGTVSWGLE DDEDMTLTRW TGMILGPPRT DATA SEQUENCE IYENRIYSLK IECGPKYPEA PPFVRFVTKI NMNGVNSSNG VVDPRAISVL DATA SEQUENCE AKWQNSYSIK VVLQELRRLM MSKENMKLPQ PPEGQCYSN 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.079 176.094 -0.025 0.000 1.182 36 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 36 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 37 K N 3.403 123.795 120.400 -0.013 0.000 2.263 37 K HA 0.646 4.966 4.320 -0.000 0.000 0.282 37 K C -0.560 176.047 176.600 0.012 0.000 1.089 37 K CA -0.427 55.856 56.287 -0.007 0.000 0.907 37 K CB 1.217 33.719 32.500 0.004 0.000 1.148 37 K HN 0.807 nan 8.250 nan 0.000 0.470 38 V N 6.716 126.635 119.914 0.009 0.000 2.450 38 V HA 0.195 4.315 4.120 -0.000 0.000 0.281 38 V C -1.891 174.254 176.094 0.085 0.000 1.019 38 V CA -1.230 61.096 62.300 0.042 0.000 1.062 38 V CB -0.207 31.641 31.823 0.041 0.000 0.979 38 V HN 0.822 nan 8.190 nan 0.000 0.477 39 P HA 0.401 nan 4.420 nan 0.000 0.284 39 P C 0.619 178.036 177.300 0.196 0.000 1.287 39 P CA -1.060 62.135 63.100 0.158 0.000 0.824 39 P CB 1.116 32.919 31.700 0.171 0.000 1.180 40 R N 0.716 121.304 120.500 0.146 0.000 2.096 40 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 40 R C 1.097 177.494 176.300 0.162 0.000 1.127 40 R CA 1.853 58.055 56.100 0.170 0.000 0.968 40 R CB -0.568 29.830 30.300 0.163 0.000 0.861 40 R HN 0.321 nan 8.270 nan 0.000 0.440 41 N N 0.376 119.109 118.700 0.055 0.000 2.109 41 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 41 N C 1.476 176.991 175.510 0.008 0.000 1.034 41 N CA 1.370 54.394 53.050 -0.044 0.000 0.846 41 N CB -0.678 37.668 38.487 -0.234 0.000 1.010 41 N HN 0.108 nan 8.380 nan 0.000 0.425 42 F N 1.444 121.460 119.950 0.111 0.000 2.085 42 F HA -0.215 4.312 4.527 0.000 0.000 0.299 42 F C 2.529 178.398 175.800 0.115 0.000 1.096 42 F CA 1.251 59.310 58.000 0.099 0.000 1.227 42 F CB -0.664 38.378 39.000 0.071 0.000 0.983 42 F HN 0.016 nan 8.300 nan 0.000 0.482 43 R N 0.782 121.462 120.500 0.300 0.000 2.070 43 R HA -0.130 4.210 4.340 -0.000 0.000 0.233 43 R C 2.074 178.528 176.300 0.257 0.000 1.137 43 R CA 1.603 57.843 56.100 0.232 0.000 0.945 43 R CB -1.076 29.345 30.300 0.201 0.000 0.845 43 R HN 0.335 nan 8.270 nan 0.000 0.430 44 L N 0.051 121.449 121.223 0.291 0.000 2.046 44 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 44 L C 2.453 179.548 176.870 0.374 0.000 1.077 44 L CA 1.214 56.257 54.840 0.339 0.000 0.747 44 L CB -0.544 41.761 42.059 0.411 0.000 0.896 44 L HN 0.187 nan 8.230 nan 0.000 0.432 45 L N -0.264 121.136 121.223 0.295 0.000 2.021 45 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 45 L C 2.662 179.684 176.870 0.254 0.000 1.074 45 L CA 1.689 56.685 54.840 0.260 0.000 0.760 45 L CB -0.506 41.681 42.059 0.214 0.000 0.889 45 L HN 0.356 nan 8.230 nan 0.000 0.433 46 E N -0.453 119.890 120.200 0.238 0.000 2.085 46 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 46 E C 2.038 178.790 176.600 0.253 0.000 0.994 46 E CA 1.389 57.914 56.400 0.209 0.000 0.801 46 E CB -0.193 29.610 29.700 0.171 0.000 0.743 46 E HN 0.521 nan 8.360 nan 0.000 0.453 47 E N 0.526 120.898 120.200 0.287 0.000 2.153 47 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 47 E C 2.061 178.991 176.600 0.550 0.000 0.988 47 E CA 0.454 57.075 56.400 0.369 0.000 0.811 47 E CB -0.114 29.672 29.700 0.143 0.000 0.746 47 E HN 0.118 nan 8.360 nan 0.000 0.466 48 L N 1.910 123.476 121.223 0.571 0.000 1.941 48 L HA -0.273 4.067 4.340 -0.000 0.000 0.224 48 L C 2.019 179.023 176.870 0.224 0.000 1.081 48 L CA 1.987 57.112 54.840 0.475 0.000 0.784 48 L CB -1.026 41.210 42.059 0.296 0.000 0.894 48 L HN 0.057 nan 8.230 nan 0.000 0.436 49 E N -0.548 119.761 120.200 0.182 0.000 2.160 49 E HA -0.377 3.973 4.350 -0.000 0.000 0.237 49 E C 2.141 178.784 176.600 0.072 0.000 1.069 49 E CA 2.400 58.867 56.400 0.112 0.000 0.950 49 E CB -0.404 29.372 29.700 0.127 0.000 0.832 49 E HN 0.583 nan 8.360 nan 0.000 0.496 50 E N -0.702 119.582 120.200 0.140 0.000 2.171 50 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 50 E C 2.029 178.565 176.600 -0.107 0.000 0.997 50 E CA 1.139 57.611 56.400 0.119 0.000 0.810 50 E CB -0.247 29.644 29.700 0.319 0.000 0.738 50 E HN 0.380 nan 8.360 nan 0.000 0.467 51 G N 0.410 109.057 108.800 -0.254 0.000 2.394 51 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.214 51 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.214 51 G C 1.401 175.943 174.900 -0.596 0.000 1.176 51 G CA 0.649 45.072 45.100 -1.128 0.000 0.786 51 G HN 0.284 nan 8.290 nan 0.000 0.533 52 Q N 0.273 119.919 119.800 -0.257 0.000 2.077 52 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 52 Q C 2.308 178.227 176.000 -0.135 0.000 0.989 52 Q CA 1.255 56.966 55.803 -0.153 0.000 0.853 52 Q CB -0.301 28.396 28.738 -0.069 0.000 0.907 52 Q HN 0.164 nan 8.270 nan 0.000 0.418 53 K N 0.502 120.838 120.400 -0.107 0.000 2.520 53 K HA 0.009 4.329 4.320 -0.000 0.000 0.197 53 K C 0.798 177.341 176.600 -0.096 0.000 1.043 53 K CA 0.844 57.088 56.287 -0.072 0.000 0.944 53 K CB -0.966 31.516 32.500 -0.030 0.000 0.770 53 K HN 0.435 nan 8.250 nan 0.000 0.480 54 G N -0.708 107.982 108.800 -0.183 0.000 2.846 54 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.660 54 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.660 54 G C -0.930 173.881 174.900 -0.148 0.000 1.464 54 G CA -0.424 44.559 45.100 -0.196 0.000 0.891 54 G HN 0.059 nan 8.290 nan 0.000 0.552 55 V N 1.593 121.458 119.914 -0.082 0.000 2.808 55 V HA 0.822 4.942 4.120 -0.000 0.000 0.308 55 V C 1.212 177.355 176.094 0.081 0.000 1.099 55 V CA 1.061 63.394 62.300 0.054 0.000 0.920 55 V CB 1.156 33.098 31.823 0.197 0.000 1.014 55 V HN 3.055 nan 8.190 nan 0.000 0.425 56 G N 4.411 113.250 108.800 0.065 0.000 2.539 56 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.256 56 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.256 56 G C -0.154 174.772 174.900 0.043 0.000 1.233 56 G CA 0.379 45.514 45.100 0.057 0.000 0.936 56 G HN 1.059 nan 8.290 nan 0.000 0.571 57 D N 1.060 121.486 120.400 0.044 0.000 2.411 57 D HA 0.472 5.112 4.640 -0.000 0.000 0.251 57 D C 0.844 177.169 176.300 0.042 0.000 1.201 57 D CA 0.249 54.271 54.000 0.036 0.000 0.996 57 D CB 0.727 41.548 40.800 0.035 0.000 1.101 57 D HN 1.195 nan 8.370 nan 0.000 0.504 58 G N -1.202 107.620 108.800 0.037 0.000 2.439 58 G HA2 0.333 4.293 3.960 -0.000 0.000 0.298 58 G HA3 0.333 4.293 3.960 -0.000 0.000 0.298 58 G C 0.240 175.175 174.900 0.059 0.000 1.044 58 G CA -0.185 44.939 45.100 0.040 0.000 1.168 58 G HN 0.532 nan 8.290 nan 0.000 0.433 59 T N 0.049 114.651 114.554 0.080 0.000 3.647 59 T HA 0.148 4.498 4.350 -0.000 0.000 0.307 59 T C -0.315 174.457 174.700 0.119 0.000 0.877 59 T CA 0.738 62.893 62.100 0.091 0.000 0.914 59 T CB -0.118 68.794 68.868 0.073 0.000 1.203 59 T HN 1.148 nan 8.240 nan 0.000 0.702 60 V N 0.219 120.231 119.914 0.163 0.000 3.566 60 V HA 0.557 4.677 4.120 -0.000 0.000 0.254 60 V C -0.161 176.146 176.094 0.355 0.000 0.864 60 V CA -1.057 61.385 62.300 0.236 0.000 1.124 60 V CB 0.077 32.038 31.823 0.230 0.000 0.884 60 V HN 0.126 nan 8.190 nan 0.000 0.504 61 S N 3.064 118.908 115.700 0.240 0.000 2.634 61 S HA 0.906 5.376 4.470 -0.000 0.000 0.261 61 S C -0.511 174.360 174.600 0.451 0.000 1.271 61 S CA 0.435 58.747 58.200 0.187 0.000 0.985 61 S CB 1.240 64.486 63.200 0.077 0.000 0.968 61 S HN 1.628 nan 8.310 nan 0.000 0.568 62 W N -0.766 120.585 121.300 0.085 0.000 3.064 62 W HA 0.624 5.284 4.660 -0.000 0.000 0.328 62 W C -0.792 175.861 176.519 0.224 0.000 1.210 62 W CA -0.661 56.766 57.345 0.138 0.000 1.178 62 W CB 0.327 29.854 29.460 0.112 0.000 1.416 62 W HN 0.878 nan 8.180 nan 0.000 0.568 63 G N 1.505 110.624 108.800 0.531 0.000 2.733 63 G HA2 0.472 4.432 3.960 -0.000 0.000 0.297 63 G HA3 0.472 4.432 3.960 -0.000 0.000 0.297 63 G C -1.332 173.667 174.900 0.166 0.000 1.452 63 G CA -1.249 44.009 45.100 0.263 0.000 0.940 63 G HN 0.875 nan 8.290 nan 0.000 0.547 64 L N 0.516 121.537 121.223 -0.336 0.000 2.510 64 L HA -0.001 4.339 4.340 -0.000 0.000 0.300 64 L C 1.601 178.290 176.870 -0.302 0.000 1.283 64 L CA 0.842 55.274 54.840 -0.679 0.000 0.834 64 L CB 0.961 42.700 42.059 -0.532 0.000 1.085 64 L HN 0.964 nan 8.230 nan 0.000 0.545 65 E N 0.338 120.339 120.200 -0.332 0.000 2.391 65 E HA -0.017 4.333 4.350 -0.000 0.000 0.206 65 E C -0.443 176.073 176.600 -0.139 0.000 0.851 65 E CA -0.034 56.276 56.400 -0.149 0.000 1.059 65 E CB 0.710 30.354 29.700 -0.094 0.000 1.065 65 E HN 0.664 nan 8.360 nan 0.000 0.512 66 D N 1.910 122.198 120.400 -0.187 0.000 2.421 66 D HA 0.075 4.715 4.640 -0.000 0.000 0.254 66 D C -1.471 174.729 176.300 -0.166 0.000 1.238 66 D CA -0.674 53.243 54.000 -0.139 0.000 0.919 66 D CB 0.945 41.676 40.800 -0.115 0.000 1.152 66 D HN 0.002 nan 8.370 nan 0.000 0.552 67 D N 3.516 123.831 120.400 -0.141 0.000 2.411 67 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 67 D C 0.282 176.524 176.300 -0.097 0.000 1.156 67 D CA -0.276 53.642 54.000 -0.137 0.000 0.874 67 D CB 1.300 42.030 40.800 -0.117 0.000 1.034 67 D HN 0.666 nan 8.370 nan 0.000 0.502 68 E N -0.020 120.122 120.200 -0.097 0.000 1.129 68 E HA -0.114 4.236 4.350 -0.000 0.000 0.201 68 E C -0.716 175.840 176.600 -0.073 0.000 0.769 68 E CA -0.237 56.121 56.400 -0.070 0.000 0.829 68 E CB -0.383 29.283 29.700 -0.058 0.000 4.800 68 E HN 0.332 nan 8.360 nan 0.000 0.549 69 D N 2.198 122.539 120.400 -0.099 0.000 2.357 69 D HA 0.015 4.655 4.640 -0.000 0.000 0.265 69 D C 1.307 177.555 176.300 -0.088 0.000 1.334 69 D CA 0.307 54.250 54.000 -0.095 0.000 0.984 69 D CB 0.493 41.215 40.800 -0.130 0.000 1.077 69 D HN 0.169 nan 8.370 nan 0.000 0.514 70 M N 2.144 121.707 119.600 -0.062 0.000 2.358 70 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 70 M C 1.956 178.230 176.300 -0.044 0.000 1.064 70 M CA 1.123 56.391 55.300 -0.053 0.000 1.093 70 M CB -1.143 31.431 32.600 -0.043 0.000 1.401 70 M HN 0.445 nan 8.290 nan 0.000 0.440 71 T N -0.758 113.774 114.554 -0.037 0.000 3.007 71 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 71 T C 1.128 175.835 174.700 0.013 0.000 1.107 71 T CA 0.284 62.377 62.100 -0.011 0.000 1.118 71 T CB -0.683 68.184 68.868 -0.002 0.000 0.889 71 T HN 0.515 nan 8.240 nan 0.000 0.506 72 L N 1.062 122.271 121.223 -0.022 0.000 3.742 72 L HA -0.220 4.120 4.340 -0.000 0.000 0.431 72 L C 1.375 178.289 176.870 0.074 0.000 1.220 72 L CA 0.566 55.392 54.840 -0.025 0.000 0.863 72 L CB -2.517 39.605 42.059 0.105 0.000 1.751 72 L HN 0.375 nan 8.230 nan 0.000 0.922 73 T N -1.937 112.620 114.554 0.005 0.000 2.939 73 T HA 0.021 4.371 4.350 -0.000 0.000 0.254 73 T C 1.080 175.846 174.700 0.109 0.000 1.041 73 T CA 1.129 63.277 62.100 0.080 0.000 1.142 73 T CB 0.103 69.003 68.868 0.053 0.000 0.874 73 T HN 0.490 nan 8.240 nan 0.000 0.452 74 R N -0.297 120.181 120.500 -0.036 0.000 2.873 74 R HA 0.567 4.907 4.340 -0.000 0.000 0.264 74 R C -1.990 174.222 176.300 -0.147 0.000 1.026 74 R CA -0.857 55.276 56.100 0.056 0.000 1.002 74 R CB 0.912 31.245 30.300 0.055 0.000 1.174 74 R HN 0.211 nan 8.270 nan 0.000 0.488 75 W N -0.931 120.364 121.300 -0.009 0.000 3.047 75 W HA 0.479 5.139 4.660 -0.000 0.000 0.341 75 W C -0.762 175.774 176.519 0.027 0.000 1.225 75 W CA -0.501 56.856 57.345 0.020 0.000 1.150 75 W CB 2.167 31.642 29.460 0.025 0.000 1.470 75 W HN 0.418 nan 8.180 nan 0.000 0.578 76 T N 1.397 116.163 114.554 0.353 0.000 2.786 76 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 76 T C 0.065 174.916 174.700 0.251 0.000 0.992 76 T CA -0.475 61.760 62.100 0.224 0.000 0.954 76 T CB 0.900 69.847 68.868 0.132 0.000 0.934 76 T HN 0.609 nan 8.240 nan 0.000 0.440 77 G N 2.602 111.496 108.800 0.158 0.000 2.437 77 G HA2 0.680 4.640 3.960 -0.000 0.000 0.319 77 G HA3 0.680 4.640 3.960 -0.000 0.000 0.319 77 G C -0.538 174.422 174.900 0.100 0.000 1.158 77 G CA -0.777 44.408 45.100 0.142 0.000 0.899 77 G HN 0.722 nan 8.290 nan 0.000 0.502 78 M N -0.087 119.592 119.600 0.132 0.000 2.631 78 M HA 0.823 5.303 4.480 -0.000 0.000 0.288 78 M C -1.500 174.867 176.300 0.111 0.000 1.260 78 M CA -0.763 54.598 55.300 0.101 0.000 0.842 78 M CB 2.197 34.857 32.600 0.099 0.000 1.743 78 M HN 0.300 nan 8.290 nan 0.000 0.461 79 I N 2.727 123.380 120.570 0.138 0.000 2.586 79 I HA 0.369 4.538 4.170 -0.000 0.000 0.288 79 I C -1.400 174.843 176.117 0.210 0.000 1.147 79 I CA -0.814 60.569 61.300 0.139 0.000 1.047 79 I CB 2.073 40.125 38.000 0.087 0.000 1.244 79 I HN 0.667 nan 8.210 nan 0.000 0.429 80 L N 4.772 126.094 121.223 0.164 0.000 2.490 80 L HA 0.564 4.904 4.340 -0.000 0.000 0.245 80 L C 0.980 177.983 176.870 0.221 0.000 1.185 80 L CA -0.196 54.758 54.840 0.190 0.000 0.813 80 L CB 0.344 42.478 42.059 0.125 0.000 1.233 80 L HN 0.578 nan 8.230 nan 0.000 0.489 81 G N -0.056 108.890 108.800 0.243 0.000 2.320 81 G HA2 0.537 4.497 3.960 -0.000 0.000 0.300 81 G HA3 0.537 4.497 3.960 -0.000 0.000 0.300 81 G C -2.533 172.464 174.900 0.162 0.000 1.126 81 G CA -1.024 44.228 45.100 0.252 0.000 0.896 81 G HN 0.426 nan 8.290 nan 0.000 0.436 82 P HA 0.032 nan 4.420 nan 0.000 0.261 82 P C -2.314 175.048 177.300 0.104 0.000 1.173 82 P CA -0.585 62.566 63.100 0.084 0.000 0.760 82 P CB 0.924 32.658 31.700 0.057 0.000 0.783 83 P HA 0.062 nan 4.420 nan 0.000 0.277 83 P C 0.542 177.885 177.300 0.072 0.000 1.276 83 P CA -0.137 63.010 63.100 0.077 0.000 0.788 83 P CB 0.466 32.200 31.700 0.057 0.000 1.114 84 R N -3.900 116.636 120.500 0.061 0.000 3.953 84 R HA -0.141 4.199 4.340 -0.000 0.000 0.448 84 R C 0.355 176.694 176.300 0.064 0.000 1.016 84 R CA 1.562 57.692 56.100 0.051 0.000 1.398 84 R CB -3.507 26.816 30.300 0.039 0.000 2.021 84 R HN 0.659 nan 8.270 nan 0.000 0.538 85 T N -0.871 113.742 114.554 0.099 0.000 2.849 85 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 85 T C 1.348 176.095 174.700 0.078 0.000 1.004 85 T CA -0.361 61.822 62.100 0.138 0.000 1.021 85 T CB 1.701 70.749 68.868 0.301 0.000 1.013 85 T HN 0.264 nan 8.240 nan 0.000 0.527 86 I N 0.171 120.728 120.570 -0.022 0.000 3.010 86 I HA -0.075 4.095 4.170 -0.000 0.000 0.271 86 I C 0.432 176.460 176.117 -0.148 0.000 1.293 86 I CA 0.829 62.048 61.300 -0.134 0.000 1.452 86 I CB -0.139 37.694 38.000 -0.278 0.000 1.082 86 I HN 0.659 nan 8.210 nan 0.000 0.484 87 Y N 1.626 121.974 120.300 0.081 0.000 2.496 87 Y HA 0.121 4.671 4.550 0.000 0.000 0.313 87 Y C 0.961 176.948 175.900 0.146 0.000 1.184 87 Y CA -0.671 57.515 58.100 0.143 0.000 1.275 87 Y CB -0.931 37.626 38.460 0.161 0.000 1.103 87 Y HN 0.316 nan 8.280 nan 0.000 0.513 88 E N -0.511 119.807 120.200 0.197 0.000 2.392 88 E HA 0.038 4.388 4.350 -0.000 0.000 0.264 88 E C 0.065 176.749 176.600 0.139 0.000 1.024 88 E CA 0.117 56.614 56.400 0.162 0.000 0.903 88 E CB 0.309 30.073 29.700 0.107 0.000 0.963 88 E HN 0.388 nan 8.360 nan 0.000 0.432 89 N N 0.431 119.210 118.700 0.132 0.000 2.889 89 N HA -0.249 4.491 4.740 -0.000 0.000 0.234 89 N C -0.761 174.801 175.510 0.087 0.000 0.915 89 N CA 1.559 54.668 53.050 0.099 0.000 1.025 89 N CB -0.875 37.649 38.487 0.063 0.000 1.073 89 N HN 0.566 nan 8.380 nan 0.000 0.613 90 R N 0.632 121.201 120.500 0.114 0.000 2.502 90 R HA 0.076 4.416 4.340 -0.000 0.000 0.292 90 R C -0.040 176.233 176.300 -0.045 0.000 0.998 90 R CA 0.166 56.259 56.100 -0.012 0.000 1.056 90 R CB 0.148 30.437 30.300 -0.019 0.000 0.939 90 R HN 0.149 nan 8.270 nan 0.000 0.411 91 I N 3.897 124.382 120.570 -0.143 0.000 2.474 91 I HA 0.106 4.276 4.170 -0.000 0.000 0.287 91 I C -0.186 175.844 176.117 -0.145 0.000 1.048 91 I CA 0.193 61.471 61.300 -0.037 0.000 1.383 91 I CB 0.340 38.326 38.000 -0.023 0.000 1.412 91 I HN 0.328 nan 8.210 nan 0.000 0.531 92 Y N 3.200 123.553 120.300 0.088 0.000 2.499 92 Y HA 0.598 5.148 4.550 -0.000 0.000 0.347 92 Y C 0.296 176.205 175.900 0.015 0.000 0.987 92 Y CA -0.651 57.508 58.100 0.098 0.000 1.044 92 Y CB 1.966 40.528 38.460 0.170 0.000 1.245 92 Y HN 0.453 nan 8.280 nan 0.000 0.461 93 S N 2.064 117.860 115.700 0.159 0.000 2.664 93 S HA 0.888 5.358 4.470 -0.000 0.000 0.304 93 S C -1.252 173.326 174.600 -0.037 0.000 1.099 93 S CA -0.581 57.654 58.200 0.059 0.000 1.003 93 S CB 1.519 64.759 63.200 0.066 0.000 1.092 93 S HN 0.439 nan 8.310 nan 0.000 0.525 94 L N 0.947 122.145 121.223 -0.042 0.000 2.892 94 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 94 L C -1.325 175.530 176.870 -0.025 0.000 1.058 94 L CA -0.701 54.063 54.840 -0.128 0.000 0.923 94 L CB 1.543 43.407 42.059 -0.324 0.000 1.518 94 L HN 0.380 nan 8.230 nan 0.000 0.402 95 K N 1.336 121.727 120.400 -0.015 0.000 2.525 95 K HA 0.753 5.073 4.320 -0.000 0.000 0.254 95 K C -1.748 174.883 176.600 0.053 0.000 0.934 95 K CA -0.420 55.896 56.287 0.049 0.000 0.802 95 K CB 2.748 35.281 32.500 0.055 0.000 1.295 95 K HN 0.388 nan 8.250 nan 0.000 0.433 96 I N 1.023 121.651 120.570 0.097 0.000 2.582 96 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 96 I C -0.340 175.865 176.117 0.146 0.000 1.066 96 I CA -0.471 60.875 61.300 0.076 0.000 1.053 96 I CB 2.297 40.301 38.000 0.006 0.000 1.241 96 I HN 0.509 nan 8.210 nan 0.000 0.421 97 E N 5.155 125.423 120.200 0.114 0.000 2.314 97 E HA 0.547 4.897 4.350 -0.000 0.000 0.272 97 E C -1.885 174.750 176.600 0.058 0.000 0.884 97 E CA -0.567 55.920 56.400 0.144 0.000 0.753 97 E CB 2.204 32.006 29.700 0.170 0.000 1.213 97 E HN 0.690 nan 8.360 nan 0.000 0.432 98 C N 4.192 123.503 119.300 0.018 0.000 2.409 98 C HA 0.510 4.970 4.460 -0.000 0.000 0.297 98 C C 0.832 175.819 174.990 -0.004 0.000 1.083 98 C CA -0.359 58.573 59.018 -0.143 0.000 1.515 98 C CB -0.198 27.325 27.740 -0.362 0.000 1.869 98 C HN 0.826 nan 8.230 nan 0.000 0.413 99 G N 4.313 113.127 108.800 0.025 0.000 3.026 99 G HA2 0.047 4.007 3.960 -0.000 0.000 0.232 99 G HA3 0.047 4.007 3.960 -0.000 0.000 0.232 99 G C -1.327 173.621 174.900 0.081 0.000 1.241 99 G CA -0.290 44.853 45.100 0.073 0.000 0.858 99 G HN 0.572 nan 8.290 nan 0.000 0.592 100 P HA 0.210 nan 4.420 nan 0.000 0.226 100 P C -0.012 177.333 177.300 0.074 0.000 1.758 100 P CA 0.330 63.473 63.100 0.072 0.000 0.896 100 P CB 0.280 32.013 31.700 0.055 0.000 1.784 101 K N -0.456 119.999 120.400 0.092 0.000 2.646 101 K HA 0.090 4.410 4.320 -0.000 0.000 0.177 101 K C -0.398 176.266 176.600 0.106 0.000 1.222 101 K CA -0.462 55.869 56.287 0.074 0.000 1.138 101 K CB 0.307 32.826 32.500 0.032 0.000 0.955 101 K HN 0.153 nan 8.250 nan 0.000 0.524 102 Y N 2.678 122.971 120.300 -0.011 0.000 2.300 102 Y HA 0.230 4.780 4.550 -0.000 0.000 0.328 102 Y C -1.736 174.199 175.900 0.060 0.000 1.270 102 Y CA -1.469 56.626 58.100 -0.008 0.000 1.352 102 Y CB 1.059 39.495 38.460 -0.040 0.000 1.286 102 Y HN -0.084 nan 8.280 nan 0.000 0.536 103 P HA 0.028 nan 4.420 nan 0.000 0.255 103 P C 0.565 177.873 177.300 0.014 0.000 1.248 103 P CA 0.532 63.241 63.100 -0.652 0.000 0.807 103 P CB 0.416 31.624 31.700 -0.820 0.000 1.150 104 E N 0.687 120.893 120.200 0.010 0.000 2.169 104 E HA -0.139 4.211 4.350 -0.000 0.000 0.202 104 E C 1.106 177.791 176.600 0.141 0.000 1.016 104 E CA 1.171 57.617 56.400 0.076 0.000 0.817 104 E CB -0.717 28.999 29.700 0.026 0.000 0.736 104 E HN 0.309 nan 8.360 nan 0.000 0.462 105 A N 0.229 123.045 122.820 -0.006 0.000 2.430 105 A HA 0.606 4.926 4.320 -0.000 0.000 0.300 105 A C -2.616 174.488 177.584 -0.801 0.000 1.124 105 A CA -1.687 50.205 52.037 -0.241 0.000 0.766 105 A CB 1.284 20.180 19.000 -0.173 0.000 1.328 105 A HN -0.149 nan 8.150 nan 0.000 0.424 106 P HA 0.373 nan 4.420 nan 0.000 0.273 106 P C -2.644 174.103 177.300 -0.920 0.000 1.250 106 P CA -0.917 61.324 63.100 -1.431 0.000 0.793 106 P CB 0.015 31.194 31.700 -0.868 0.000 1.011 107 P HA 0.355 nan 4.420 nan 0.000 0.292 107 P C -1.014 176.011 177.300 -0.458 0.000 1.300 107 P CA -0.766 62.017 63.100 -0.529 0.000 0.900 107 P CB 0.900 32.364 31.700 -0.393 0.000 1.139 108 F N 0.579 120.444 119.950 -0.142 0.000 2.541 108 F HA 0.181 4.708 4.527 0.000 0.000 0.378 108 F C 0.839 176.595 175.800 -0.073 0.000 1.068 108 F CA 0.263 58.209 58.000 -0.090 0.000 1.199 108 F CB 0.292 39.254 39.000 -0.062 0.000 1.091 108 F HN -0.063 nan 8.300 nan 0.000 0.555 109 V N 4.600 124.579 119.914 0.108 0.000 2.680 109 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 109 V C -0.300 175.843 176.094 0.082 0.000 1.052 109 V CA -0.984 61.349 62.300 0.055 0.000 0.908 109 V CB 2.073 33.906 31.823 0.016 0.000 1.001 109 V HN 0.779 nan 8.190 nan 0.000 0.431 110 R N 2.103 122.637 120.500 0.057 0.000 2.774 110 R HA 0.607 4.947 4.340 -0.000 0.000 0.272 110 R C -1.873 174.485 176.300 0.096 0.000 1.000 110 R CA -0.660 55.499 56.100 0.099 0.000 0.906 110 R CB 1.895 32.228 30.300 0.055 0.000 1.227 110 R HN 0.516 nan 8.270 nan 0.000 0.468 111 F N 1.498 121.450 119.950 0.003 0.000 2.379 111 F HA 0.271 4.798 4.527 0.000 0.000 0.332 111 F C 0.937 176.844 175.800 0.178 0.000 1.096 111 F CA -0.265 57.797 58.000 0.103 0.000 1.105 111 F CB 1.887 40.981 39.000 0.157 0.000 1.189 111 F HN 0.211 nan 8.300 nan 0.000 0.515 112 V N 0.397 120.517 119.914 0.344 0.000 2.721 112 V HA -0.024 4.096 4.120 -0.000 0.000 0.236 112 V C 0.736 177.071 176.094 0.403 0.000 1.116 112 V CA 0.717 63.212 62.300 0.325 0.000 1.148 112 V CB 0.137 32.061 31.823 0.169 0.000 0.886 112 V HN 0.721 nan 8.190 nan 0.000 0.490 113 T N 1.854 116.620 114.554 0.354 0.000 2.932 113 T HA 0.138 4.488 4.350 -0.000 0.000 0.312 113 T C -0.015 174.942 174.700 0.429 0.000 1.071 113 T CA 0.227 62.507 62.100 0.300 0.000 1.128 113 T CB 0.342 69.361 68.868 0.251 0.000 0.984 113 T HN 0.238 nan 8.240 nan 0.000 0.549 114 K N 3.066 123.527 120.400 0.101 0.000 2.249 114 K HA 0.453 4.773 4.320 -0.000 0.000 0.280 114 K C 0.162 176.931 176.600 0.282 0.000 1.033 114 K CA -0.518 55.727 56.287 -0.069 0.000 0.946 114 K CB 0.514 32.778 32.500 -0.393 0.000 1.005 114 K HN 0.463 nan 8.250 nan 0.000 0.469 115 I N -0.695 120.077 120.570 0.338 0.000 2.730 115 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 115 I C -0.846 175.364 176.117 0.155 0.000 1.089 115 I CA -0.977 60.497 61.300 0.290 0.000 1.041 115 I CB 1.764 39.856 38.000 0.153 0.000 1.235 115 I HN 0.464 nan 8.210 nan 0.000 0.423 116 N N 5.938 124.721 118.700 0.137 0.000 2.513 116 N HA 0.572 5.312 4.740 -0.000 0.000 0.268 116 N C -0.745 174.837 175.510 0.121 0.000 1.180 116 N CA 0.138 53.243 53.050 0.092 0.000 0.948 116 N CB 0.712 39.230 38.487 0.052 0.000 1.083 116 N HN 0.840 nan 8.380 nan 0.000 0.455 117 M N 2.283 121.910 119.600 0.045 0.000 2.738 117 M HA 0.051 4.531 4.480 -0.000 0.000 0.260 117 M C -1.905 174.373 176.300 -0.037 0.000 0.899 117 M CA -0.545 54.772 55.300 0.029 0.000 0.838 117 M CB 0.564 33.136 32.600 -0.047 0.000 1.755 117 M HN 0.467 nan 8.290 nan 0.000 0.584 118 N N 1.958 120.647 118.700 -0.017 0.000 2.468 118 N HA 0.334 5.074 4.740 -0.000 0.000 0.265 118 N C 0.832 176.317 175.510 -0.042 0.000 1.199 118 N CA 1.839 54.877 53.050 -0.021 0.000 0.928 118 N CB 1.011 39.495 38.487 -0.006 0.000 1.059 118 N HN 0.955 nan 8.380 nan 0.000 0.467 119 G N 0.942 109.719 108.800 -0.038 0.000 2.213 119 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 119 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 119 G C -0.095 174.776 174.900 -0.047 0.000 0.992 119 G CA -0.324 44.757 45.100 -0.032 0.000 0.632 119 G HN 0.468 nan 8.290 nan 0.000 0.511 120 V N 2.592 122.450 119.914 -0.094 0.000 2.333 120 V HA 0.429 4.549 4.120 -0.000 0.000 0.274 120 V C 0.768 176.796 176.094 -0.110 0.000 1.028 120 V CA -1.194 61.022 62.300 -0.141 0.000 0.851 120 V CB 1.328 32.964 31.823 -0.311 0.000 1.000 120 V HN 0.446 nan 8.190 nan 0.000 0.456 121 N N 3.450 122.091 118.700 -0.099 0.000 2.293 121 N HA -0.093 4.647 4.740 -0.000 0.000 0.253 121 N C 1.441 176.907 175.510 -0.073 0.000 1.248 121 N CA 0.908 53.906 53.050 -0.086 0.000 0.845 121 N CB 1.219 39.646 38.487 -0.100 0.000 1.073 121 N HN 0.818 nan 8.380 nan 0.000 0.464 122 S N 1.558 117.259 115.700 0.001 0.000 2.453 122 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 122 S C 1.512 176.241 174.600 0.216 0.000 1.005 122 S CA 0.651 58.905 58.200 0.090 0.000 0.949 122 S CB 0.169 63.413 63.200 0.074 0.000 0.774 122 S HN 0.532 nan 8.310 nan 0.000 0.510 123 S N 2.597 118.357 115.700 0.099 0.000 2.502 123 S HA 0.106 4.576 4.470 -0.000 0.000 0.228 123 S C 1.302 175.949 174.600 0.077 0.000 1.061 123 S CA 0.362 58.646 58.200 0.139 0.000 0.935 123 S CB -0.101 63.133 63.200 0.057 0.000 0.809 123 S HN 0.809 nan 8.310 nan 0.000 0.510 124 N N 0.481 119.050 118.700 -0.218 0.000 2.170 124 N HA 0.206 4.946 4.740 -0.000 0.000 0.222 124 N C 1.070 175.962 175.510 -1.030 0.000 1.218 124 N CA 0.590 53.389 53.050 -0.418 0.000 0.889 124 N CB -0.295 38.099 38.487 -0.155 0.000 1.083 124 N HN 0.300 nan 8.380 nan 0.000 0.520 125 G N 0.455 108.319 108.800 -1.559 0.000 2.249 125 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.273 125 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.273 125 G C 0.270 175.050 174.900 -0.200 0.000 0.995 125 G CA 0.969 45.622 45.100 -0.745 0.000 0.671 125 G HN 0.345 nan 8.290 nan 0.000 0.539 126 V N -0.729 119.085 119.914 -0.167 0.000 3.367 126 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 126 V C 1.008 177.102 176.094 0.001 0.000 1.131 126 V CA 0.458 62.733 62.300 -0.040 0.000 1.233 126 V CB 1.601 33.397 31.823 -0.045 0.000 1.021 126 V HN 0.262 nan 8.190 nan 0.000 0.497 127 V N 1.980 121.923 119.914 0.049 0.000 2.709 127 V HA 0.347 4.467 4.120 -0.000 0.000 0.308 127 V C -0.550 175.568 176.094 0.041 0.000 1.062 127 V CA -0.759 61.573 62.300 0.053 0.000 0.901 127 V CB 2.065 33.958 31.823 0.117 0.000 1.003 127 V HN 0.915 nan 8.190 nan 0.000 0.425 128 D N 6.276 126.689 120.400 0.022 0.000 2.313 128 D HA 0.314 4.954 4.640 -0.000 0.000 0.239 128 D C -1.399 174.914 176.300 0.022 0.000 1.142 128 D CA -1.951 52.062 54.000 0.022 0.000 0.847 128 D CB 2.215 43.021 40.800 0.010 0.000 1.082 128 D HN 0.252 nan 8.370 nan 0.000 0.480 129 P HA -0.090 nan 4.420 nan 0.000 0.230 129 P C 0.374 177.687 177.300 0.022 0.000 1.158 129 P CA 0.577 63.685 63.100 0.013 0.000 0.769 129 P CB 0.257 31.948 31.700 -0.015 0.000 0.807 130 R N -0.426 120.086 120.500 0.019 0.000 2.320 130 R HA 0.379 4.719 4.340 -0.000 0.000 0.211 130 R C 1.911 178.221 176.300 0.016 0.000 0.931 130 R CA 0.528 56.640 56.100 0.020 0.000 1.071 130 R CB -0.776 29.535 30.300 0.018 0.000 1.025 130 R HN 0.023 nan 8.270 nan 0.000 0.495 131 A N 1.515 124.342 122.820 0.011 0.000 2.251 131 A HA 0.217 4.537 4.320 -0.000 0.000 0.209 131 A C 0.778 178.364 177.584 0.004 0.000 1.187 131 A CA 0.124 52.164 52.037 0.004 0.000 0.823 131 A CB -0.213 18.785 19.000 -0.002 0.000 0.846 131 A HN 0.475 nan 8.150 nan 0.000 0.486 132 I N -4.562 116.016 120.570 0.012 0.000 2.571 132 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 132 I C 0.491 176.622 176.117 0.023 0.000 1.134 132 I CA -0.517 60.789 61.300 0.009 0.000 1.052 132 I CB 1.285 39.286 38.000 0.002 0.000 1.237 132 I HN -0.117 nan 8.210 nan 0.000 0.435 133 S N 3.753 119.460 115.700 0.012 0.000 2.401 133 S HA -0.238 4.232 4.470 -0.000 0.000 0.236 133 S C 1.646 176.277 174.600 0.052 0.000 1.058 133 S CA 2.313 60.526 58.200 0.021 0.000 1.151 133 S CB -0.297 62.898 63.200 -0.009 0.000 1.049 133 S HN 0.714 nan 8.310 nan 0.000 0.432 134 V N 1.044 120.963 119.914 0.009 0.000 2.546 134 V HA -0.153 3.967 4.120 -0.000 0.000 0.254 134 V C 1.717 177.961 176.094 0.249 0.000 1.076 134 V CA 1.729 64.038 62.300 0.015 0.000 1.087 134 V CB -0.377 31.322 31.823 -0.207 0.000 0.674 134 V HN 0.402 nan 8.190 nan 0.000 0.470 135 L N -1.361 119.985 121.223 0.204 0.000 2.425 135 L HA 0.234 4.574 4.340 -0.000 0.000 0.215 135 L C 2.590 179.577 176.870 0.194 0.000 1.065 135 L CA 0.889 55.880 54.840 0.252 0.000 0.842 135 L CB -0.703 41.415 42.059 0.099 0.000 1.033 135 L HN 0.254 nan 8.230 nan 0.000 0.474 136 A N 0.059 122.954 122.820 0.125 0.000 1.884 136 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 136 A C 1.574 179.231 177.584 0.122 0.000 1.197 136 A CA 1.757 53.849 52.037 0.093 0.000 0.637 136 A CB -0.144 18.895 19.000 0.065 0.000 0.827 136 A HN 0.153 nan 8.150 nan 0.000 0.450 137 K N -1.100 119.391 120.400 0.151 0.000 3.202 137 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 137 K C -0.332 176.388 176.600 0.201 0.000 1.142 137 K CA -0.682 55.684 56.287 0.131 0.000 0.979 137 K CB -0.087 32.460 32.500 0.079 0.000 0.863 137 K HN 0.673 nan 8.250 nan 0.000 0.479 138 W N 1.951 123.308 121.300 0.095 0.000 2.325 138 W HA -0.098 4.562 4.660 0.000 0.000 0.351 138 W C -0.387 176.083 176.519 -0.082 0.000 1.279 138 W CA 1.209 58.636 57.345 0.138 0.000 1.395 138 W CB 0.464 29.955 29.460 0.052 0.000 1.250 138 W HN 0.367 nan 8.180 nan 0.000 0.629 139 Q N 1.472 120.472 119.800 -1.333 0.000 2.503 139 Q HA 0.062 4.402 4.340 -0.000 0.000 0.268 139 Q C 0.462 175.577 176.000 -1.474 0.000 0.982 139 Q CA -0.232 54.861 55.803 -1.185 0.000 0.907 139 Q CB 0.660 28.420 28.738 -1.631 0.000 1.467 139 Q HN 0.591 nan 8.270 nan 0.000 0.394 140 N N 0.578 118.811 118.700 -0.778 0.000 2.467 140 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 140 N C 0.837 176.017 175.510 -0.550 0.000 1.106 140 N CA 0.734 53.432 53.050 -0.587 0.000 0.892 140 N CB 0.240 38.573 38.487 -0.256 0.000 0.969 140 N HN 0.489 nan 8.380 nan 0.000 0.454 141 S N -0.554 114.776 115.700 -0.618 0.000 2.641 141 S HA -0.076 4.394 4.470 -0.000 0.000 0.239 141 S C 0.215 174.576 174.600 -0.398 0.000 0.972 141 S CA -0.174 57.772 58.200 -0.425 0.000 0.954 141 S CB -0.703 62.264 63.200 -0.389 0.000 0.767 141 S HN 0.448 nan 8.310 nan 0.000 0.539 142 Y N 0.990 120.914 120.300 -0.627 0.000 2.719 142 Y HA 0.723 5.273 4.550 -0.000 0.000 0.335 142 Y C 0.720 176.460 175.900 -0.266 0.000 1.198 142 Y CA -0.879 56.886 58.100 -0.557 0.000 1.274 142 Y CB 0.720 38.746 38.460 -0.722 0.000 1.500 142 Y HN 0.251 nan 8.280 nan 0.000 0.616 143 S N -1.413 114.362 115.700 0.126 0.000 2.570 143 S HA 0.335 4.805 4.470 -0.000 0.000 0.270 143 S C -0.085 174.507 174.600 -0.012 0.000 1.149 143 S CA -0.771 57.479 58.200 0.083 0.000 0.837 143 S CB 0.866 64.009 63.200 -0.095 0.000 1.124 143 S HN 0.609 nan 8.310 nan 0.000 0.465 144 I N 1.785 122.222 120.570 -0.222 0.000 2.236 144 I HA -0.215 3.955 4.170 -0.000 0.000 0.249 144 I C 2.589 178.344 176.117 -0.604 0.000 1.102 144 I CA 2.080 63.092 61.300 -0.479 0.000 1.365 144 I CB -0.295 37.235 38.000 -0.783 0.000 1.051 144 I HN 0.888 nan 8.210 nan 0.000 0.420 145 K N 0.752 120.624 120.400 -0.880 0.000 2.148 145 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 145 K C 1.920 178.247 176.600 -0.455 0.000 1.050 145 K CA 1.297 56.963 56.287 -1.035 0.000 0.942 145 K CB 0.072 31.869 32.500 -1.171 0.000 0.724 145 K HN 0.186 nan 8.250 nan 0.000 0.446 146 V N 0.876 120.582 119.914 -0.346 0.000 2.302 146 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 146 V C 2.376 178.324 176.094 -0.244 0.000 1.036 146 V CA 1.319 63.453 62.300 -0.278 0.000 1.020 146 V CB -0.183 31.439 31.823 -0.336 0.000 0.657 146 V HN 0.144 nan 8.190 nan 0.000 0.453 147 V N 0.512 120.315 119.914 -0.184 0.000 2.236 147 V HA -0.380 3.740 4.120 -0.000 0.000 0.255 147 V C 2.414 178.429 176.094 -0.131 0.000 1.068 147 V CA 2.544 64.775 62.300 -0.114 0.000 1.044 147 V CB -0.949 30.856 31.823 -0.030 0.000 0.653 147 V HN 0.449 nan 8.190 nan 0.000 0.448 148 L N -0.365 120.756 121.223 -0.170 0.000 2.051 148 L HA -0.312 4.028 4.340 -0.000 0.000 0.214 148 L C 2.785 179.604 176.870 -0.085 0.000 1.076 148 L CA 2.224 56.994 54.840 -0.117 0.000 0.758 148 L CB -0.735 41.263 42.059 -0.103 0.000 0.890 148 L HN 0.496 nan 8.230 nan 0.000 0.433 149 Q N -0.739 119.000 119.800 -0.102 0.000 2.187 149 Q HA -0.193 4.147 4.340 -0.000 0.000 0.199 149 Q C 2.014 177.965 176.000 -0.082 0.000 0.957 149 Q CA 0.832 56.594 55.803 -0.069 0.000 0.857 149 Q CB -0.104 28.598 28.738 -0.060 0.000 0.929 149 Q HN 0.300 nan 8.270 nan 0.000 0.453 150 E N 1.390 121.523 120.200 -0.112 0.000 2.160 150 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 150 E C 1.603 178.155 176.600 -0.080 0.000 0.991 150 E CA 1.083 57.419 56.400 -0.107 0.000 0.810 150 E CB -0.054 29.563 29.700 -0.138 0.000 0.742 150 E HN 0.335 nan 8.360 nan 0.000 0.466 151 L N -0.700 120.483 121.223 -0.066 0.000 2.270 151 L HA 0.108 4.448 4.340 -0.000 0.000 0.210 151 L C 2.557 179.371 176.870 -0.094 0.000 1.104 151 L CA 0.695 55.502 54.840 -0.055 0.000 0.804 151 L CB -0.318 41.748 42.059 0.012 0.000 0.937 151 L HN -0.003 nan 8.230 nan 0.000 0.450 152 R N 0.208 120.660 120.500 -0.079 0.000 2.073 152 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 152 R C 2.586 178.837 176.300 -0.081 0.000 1.134 152 R CA 1.159 57.211 56.100 -0.080 0.000 0.952 152 R CB -0.105 30.174 30.300 -0.034 0.000 0.850 152 R HN 0.129 nan 8.270 nan 0.000 0.433 153 R N 0.886 121.348 120.500 -0.063 0.000 2.122 153 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 153 R C 2.323 178.584 176.300 -0.065 0.000 1.129 153 R CA 1.937 58.005 56.100 -0.053 0.000 0.925 153 R CB -1.094 29.175 30.300 -0.053 0.000 0.850 153 R HN 0.369 nan 8.270 nan 0.000 0.431 154 L N 0.827 122.003 121.223 -0.078 0.000 2.302 154 L HA -0.255 4.085 4.340 -0.000 0.000 0.218 154 L C 2.174 178.983 176.870 -0.103 0.000 1.100 154 L CA 1.421 56.212 54.840 -0.081 0.000 0.774 154 L CB -0.193 41.816 42.059 -0.083 0.000 0.896 154 L HN 0.340 nan 8.230 nan 0.000 0.439 155 M N -2.621 116.878 119.600 -0.168 0.000 2.561 155 M HA -0.046 4.434 4.480 -0.000 0.000 0.238 155 M C 1.832 178.130 176.300 -0.004 0.000 1.131 155 M CA 0.822 55.985 55.300 -0.229 0.000 1.046 155 M CB -0.033 32.130 32.600 -0.729 0.000 1.532 155 M HN 0.196 nan 8.290 nan 0.000 0.497 156 M N -0.028 119.570 119.600 -0.003 0.000 2.435 156 M HA 0.067 4.547 4.480 -0.000 0.000 0.265 156 M C 0.374 176.701 176.300 0.044 0.000 1.104 156 M CA 0.302 55.624 55.300 0.038 0.000 1.140 156 M CB 0.388 33.000 32.600 0.020 0.000 1.372 156 M HN 0.061 nan 8.290 nan 0.000 0.456 157 S N 1.557 117.273 115.700 0.027 0.000 2.563 157 S HA -0.072 4.398 4.470 -0.000 0.000 0.294 157 S C 0.970 175.593 174.600 0.038 0.000 1.279 157 S CA -0.033 58.182 58.200 0.025 0.000 1.069 157 S CB 0.751 63.957 63.200 0.010 0.000 0.828 157 S HN 0.319 nan 8.310 nan 0.000 0.497 158 K N 2.901 123.318 120.400 0.027 0.000 2.097 158 K HA -0.328 3.992 4.320 -0.000 0.000 0.223 158 K C 1.952 178.573 176.600 0.035 0.000 1.049 158 K CA 2.369 58.672 56.287 0.027 0.000 0.956 158 K CB -0.227 32.283 32.500 0.017 0.000 0.746 158 K HN 0.823 nan 8.250 nan 0.000 0.461 159 E N -0.325 119.895 120.200 0.033 0.000 2.371 159 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 159 E C 1.034 177.667 176.600 0.056 0.000 1.012 159 E CA 1.245 57.665 56.400 0.034 0.000 0.860 159 E CB -0.164 29.549 29.700 0.022 0.000 0.811 159 E HN 0.600 nan 8.360 nan 0.000 0.502 160 N N 0.288 119.043 118.700 0.091 0.000 2.349 160 N HA 0.076 4.816 4.740 -0.000 0.000 0.180 160 N C 2.022 177.693 175.510 0.269 0.000 1.024 160 N CA 0.383 53.545 53.050 0.188 0.000 0.869 160 N CB -0.048 38.541 38.487 0.170 0.000 1.022 160 N HN -0.054 nan 8.380 nan 0.000 0.433 161 M N 1.274 121.024 119.600 0.249 0.000 2.221 161 M HA -0.306 4.174 4.480 -0.000 0.000 0.247 161 M C 1.071 177.399 176.300 0.047 0.000 1.077 161 M CA 1.901 57.308 55.300 0.178 0.000 1.064 161 M CB -0.266 32.395 32.600 0.102 0.000 1.325 161 M HN 0.070 nan 8.290 nan 0.000 0.405 162 K N -0.132 120.277 120.400 0.015 0.000 2.397 162 K HA 0.290 4.610 4.320 -0.000 0.000 0.202 162 K C -0.181 176.377 176.600 -0.071 0.000 1.022 162 K CA -0.337 55.929 56.287 -0.034 0.000 1.141 162 K CB 0.172 32.664 32.500 -0.013 0.000 0.857 162 K HN 0.315 nan 8.250 nan 0.000 0.514 163 L N 3.534 124.704 121.223 -0.089 0.000 2.462 163 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 163 L C -2.098 174.689 176.870 -0.138 0.000 1.166 163 L CA -1.762 53.025 54.840 -0.087 0.000 0.880 163 L CB 0.170 42.212 42.059 -0.029 0.000 1.142 163 L HN -0.079 nan 8.230 nan 0.000 0.473 164 P HA 0.059 nan 4.420 nan 0.000 0.269 164 P C -0.989 176.262 177.300 -0.081 0.000 1.209 164 P CA -0.240 62.814 63.100 -0.076 0.000 0.776 164 P CB 0.644 32.318 31.700 -0.043 0.000 0.876 165 Q N 1.867 121.618 119.800 -0.081 0.000 2.348 165 Q HA 0.449 4.789 4.340 -0.000 0.000 0.271 165 Q C -2.220 173.765 176.000 -0.025 0.000 1.067 165 Q CA -2.024 53.742 55.803 -0.061 0.000 0.839 165 Q CB 0.264 28.953 28.738 -0.083 0.000 1.354 165 Q HN 0.328 nan 8.270 nan 0.000 0.447 166 P HA 0.012 nan 4.420 nan 0.000 0.263 166 P C -2.272 175.016 177.300 -0.020 0.000 1.175 166 P CA -0.328 62.763 63.100 -0.014 0.000 0.761 166 P CB -0.219 31.473 31.700 -0.013 0.000 0.794 167 P HA -0.040 nan 4.420 nan 0.000 0.271 167 P C -0.118 177.160 177.300 -0.037 0.000 1.228 167 P CA 0.423 63.505 63.100 -0.030 0.000 0.797 167 P CB 0.478 32.161 31.700 -0.029 0.000 0.914 168 E N -0.047 120.131 120.200 -0.037 0.000 2.280 168 E HA 0.309 4.659 4.350 -0.000 0.000 0.264 168 E C 0.350 176.917 176.600 -0.055 0.000 1.064 168 E CA -0.550 55.821 56.400 -0.048 0.000 0.900 168 E CB 0.443 30.115 29.700 -0.046 0.000 1.123 168 E HN 0.672 nan 8.360 nan 0.000 0.418 169 G N 2.412 111.167 108.800 -0.074 0.000 2.246 169 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.227 169 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.227 169 G C -0.009 174.858 174.900 -0.057 0.000 0.404 169 G CA 0.820 45.880 45.100 -0.067 0.000 1.034 169 G HN 0.385 nan 8.290 nan 0.000 0.425 170 Q N -0.357 119.399 119.800 -0.074 0.000 2.796 170 Q HA 0.826 5.166 4.340 -0.000 0.000 0.178 170 Q C 0.168 176.114 176.000 -0.089 0.000 1.063 170 Q CA -0.637 55.114 55.803 -0.086 0.000 0.848 170 Q CB 1.513 30.184 28.738 -0.111 0.000 3.016 170 Q HN 0.576 nan 8.270 nan 0.000 0.413 171 C N -0.206 119.011 119.300 -0.137 0.000 3.218 171 C HA 0.314 4.774 4.460 -0.000 0.000 0.420 171 C C -1.657 173.267 174.990 -0.109 0.000 0.987 171 C CA -0.851 58.132 59.018 -0.059 0.000 1.196 171 C CB 0.234 27.975 27.740 0.002 0.000 1.576 171 C HN 0.666 nan 8.230 nan 0.000 0.594 172 Y N 1.519 121.860 120.300 0.069 0.000 2.301 172 Y HA 0.440 4.990 4.550 -0.000 0.000 0.325 172 Y C 0.989 176.915 175.900 0.044 0.000 1.203 172 Y CA 0.444 58.580 58.100 0.060 0.000 1.255 172 Y CB 1.197 39.702 38.460 0.075 0.000 1.232 172 Y HN 0.600 nan 8.280 nan 0.000 0.501 173 S N 4.093 119.907 115.700 0.190 0.000 2.457 173 S HA 0.308 4.778 4.470 -0.000 0.000 0.289 173 S C -0.506 174.150 174.600 0.092 0.000 1.163 173 S CA -0.770 57.495 58.200 0.108 0.000 1.078 173 S CB -0.143 63.096 63.200 0.066 0.000 0.987 173 S HN 0.764 nan 8.310 nan 0.000 0.482 174 N N 0.000 118.742 118.700 0.070 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 53.081 53.050 0.051 0.000 0.885 174 N CB 0.000 38.519 38.487 0.054 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667