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 2iss_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMKIGVLGVQ GDVREHVEAL HKLGVETLIV KLPEQLDMVD GLILPGGEST DATA SEQUENCE TMIRILKEMD MDEKLVERIN NGLPVFATCA GVILLAKRIK XXXQEKLGVL DATA SEQUENCE DITVERNAYG RQVESFETFV EIPAVGKDPF RAIFIRAPRI VETGKNVEIL DATA SEQUENCE ATYDYDPVLV KEGNILACTF HPELTDDLRL HRYFLEMV 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.334 175.328 0.010 0.000 0.993 0 H CA 0.000 56.052 56.048 0.007 0.000 1.023 0 H CB 0.000 29.769 29.762 0.011 0.000 1.292 1 M N 0.696 120.315 119.600 0.031 0.000 2.241 1 M HA 0.463 4.943 4.480 0.000 0.000 0.335 1 M C -0.379 175.905 176.300 -0.026 0.000 1.122 1 M CA -0.271 55.014 55.300 -0.025 0.000 1.164 1 M CB 1.543 34.146 32.600 0.006 0.000 1.459 1 M HN 0.546 nan 8.290 nan 0.000 0.461 2 K N 3.760 124.142 120.400 -0.031 0.000 2.483 2 K HA 0.442 4.762 4.320 0.000 0.000 0.256 2 K C -1.644 174.986 176.600 0.049 0.000 0.961 2 K CA -0.621 55.670 56.287 0.006 0.000 0.873 2 K CB 1.070 33.552 32.500 -0.031 0.000 1.107 2 K HN 0.748 nan 8.250 nan 0.000 0.432 3 I N 3.287 123.915 120.570 0.098 0.000 2.353 3 I HA 0.306 4.476 4.170 0.000 0.000 0.293 3 I C 0.847 177.033 176.117 0.115 0.000 0.992 3 I CA -0.354 61.028 61.300 0.136 0.000 1.268 3 I CB 1.187 39.315 38.000 0.212 0.000 1.387 3 I HN 0.759 nan 8.210 nan 0.000 0.478 4 G N 5.200 114.061 108.800 0.101 0.000 2.389 4 G HA2 0.561 4.521 3.960 0.000 0.000 0.328 4 G HA3 0.561 4.521 3.960 0.000 0.000 0.328 4 G C -0.986 173.936 174.900 0.037 0.000 1.133 4 G CA -0.305 44.832 45.100 0.062 0.000 0.891 4 G HN 0.340 nan 8.290 nan 0.000 0.485 5 V N 2.913 122.833 119.914 0.010 0.000 2.376 5 V HA 0.212 4.332 4.120 0.000 0.000 0.287 5 V C -0.025 176.049 176.094 -0.034 0.000 1.015 5 V CA -0.805 61.475 62.300 -0.034 0.000 0.834 5 V CB 1.281 33.093 31.823 -0.019 0.000 1.001 5 V HN 0.719 nan 8.190 nan 0.000 0.428 6 L N 4.848 126.037 121.223 -0.057 0.000 2.584 6 L HA 0.434 4.774 4.340 0.000 0.000 0.272 6 L C 1.056 177.903 176.870 -0.037 0.000 1.195 6 L CA 1.066 55.880 54.840 -0.043 0.000 0.920 6 L CB 0.707 42.733 42.059 -0.056 0.000 1.173 6 L HN 0.720 nan 8.230 nan 0.000 0.489 7 G N 3.985 112.772 108.800 -0.021 0.000 4.547 7 G HA2 0.345 4.305 3.960 0.000 0.000 0.301 7 G HA3 0.345 4.305 3.960 0.000 0.000 0.301 7 G C 0.777 175.669 174.900 -0.013 0.000 1.240 7 G CA 0.275 45.365 45.100 -0.016 0.000 0.970 7 G HN 0.730 nan 8.290 nan 0.000 0.574 8 V N -3.634 116.270 119.914 -0.016 0.000 2.719 8 V HA 0.258 4.378 4.120 0.000 0.000 0.252 8 V C 0.442 176.529 176.094 -0.013 0.000 1.065 8 V CA 0.847 63.139 62.300 -0.013 0.000 1.086 8 V CB 0.066 31.881 31.823 -0.014 0.000 0.700 8 V HN 0.361 nan 8.190 nan 0.000 0.467 9 Q N -0.674 119.117 119.800 -0.016 0.000 2.736 9 Q HA 0.495 4.835 4.340 0.000 0.000 0.273 9 Q C -0.621 175.368 176.000 -0.019 0.000 0.948 9 Q CA 0.509 56.303 55.803 -0.016 0.000 0.854 9 Q CB 1.429 30.158 28.738 -0.014 0.000 1.569 9 Q HN 1.159 nan 8.270 nan 0.000 0.405 10 G N 2.293 111.081 108.800 -0.020 0.000 2.353 10 G HA2 -0.042 3.918 3.960 0.000 0.000 0.615 10 G HA3 -0.042 3.918 3.960 0.000 0.000 0.615 10 G C -1.125 173.762 174.900 -0.023 0.000 1.280 10 G CA -0.061 45.026 45.100 -0.022 0.000 1.000 10 G HN 0.754 nan 8.290 nan 0.000 0.516 11 D N 0.570 120.956 120.400 -0.024 0.000 2.934 11 D HA 0.220 4.860 4.640 0.000 0.000 0.237 11 D C 1.839 178.148 176.300 0.015 0.000 1.158 11 D CA 0.096 54.076 54.000 -0.034 0.000 0.971 11 D CB 0.455 41.199 40.800 -0.094 0.000 1.123 11 D HN 0.330 nan 8.370 nan 0.000 0.467 12 V N 0.747 120.670 119.914 0.014 0.000 2.392 12 V HA -0.287 3.833 4.120 0.000 0.000 0.249 12 V C 2.779 178.883 176.094 0.016 0.000 1.059 12 V CA 1.914 64.231 62.300 0.028 0.000 1.051 12 V CB -0.710 31.115 31.823 0.003 0.000 0.658 12 V HN 0.412 nan 8.190 nan 0.000 0.455 13 R N 0.106 120.596 120.500 -0.017 0.000 2.073 13 R HA -0.225 4.115 4.340 0.000 0.000 0.234 13 R C 2.326 178.590 176.300 -0.061 0.000 1.134 13 R CA 2.011 58.089 56.100 -0.037 0.000 0.952 13 R CB -0.212 30.066 30.300 -0.037 0.000 0.850 13 R HN 0.473 nan 8.270 nan 0.000 0.433 14 E N -0.253 119.896 120.200 -0.085 0.000 2.114 14 E HA -0.219 4.131 4.350 0.000 0.000 0.199 14 E C 2.003 178.490 176.600 -0.190 0.000 1.008 14 E CA 1.611 57.919 56.400 -0.154 0.000 0.810 14 E CB -0.326 29.244 29.700 -0.216 0.000 0.739 14 E HN 0.485 nan 8.360 nan 0.000 0.456 15 H N -0.741 118.298 119.070 -0.052 0.000 2.333 15 H HA 0.025 4.581 4.556 0.000 0.000 0.302 15 H C 2.216 177.504 175.328 -0.066 0.000 1.075 15 H CA 1.333 57.372 56.048 -0.014 0.000 1.348 15 H CB -0.304 29.463 29.762 0.009 0.000 1.393 15 H HN 0.033 nan 8.280 nan 0.000 0.509 16 V N 1.464 121.382 119.914 0.006 0.000 2.392 16 V HA -0.236 3.884 4.120 0.000 0.000 0.249 16 V C 2.125 178.012 176.094 -0.345 0.000 1.059 16 V CA 1.843 64.030 62.300 -0.188 0.000 1.051 16 V CB -0.390 31.310 31.823 -0.204 0.000 0.658 16 V HN 0.461 nan 8.190 nan 0.000 0.455 17 E N 0.062 120.147 120.200 -0.191 0.000 2.150 17 E HA -0.119 4.231 4.350 0.000 0.000 0.193 17 E C 2.314 178.868 176.600 -0.077 0.000 0.985 17 E CA 1.097 57.425 56.400 -0.120 0.000 0.814 17 E CB -0.260 29.399 29.700 -0.067 0.000 0.752 17 E HN 0.631 nan 8.360 nan 0.000 0.466 18 A N 1.424 124.170 122.820 -0.124 0.000 1.873 18 A HA -0.124 4.196 4.320 0.000 0.000 0.215 18 A C 2.198 179.754 177.584 -0.047 0.000 1.186 18 A CA 0.862 52.794 52.037 -0.175 0.000 0.616 18 A CB -0.619 18.080 19.000 -0.502 0.000 0.823 18 A HN 0.119 nan 8.150 nan 0.000 0.442 19 L N -1.261 119.977 121.223 0.026 0.000 2.079 19 L HA -0.241 4.099 4.340 0.000 0.000 0.210 19 L C 2.502 179.491 176.870 0.198 0.000 1.081 19 L CA 1.637 56.564 54.840 0.144 0.000 0.752 19 L CB -0.762 41.392 42.059 0.159 0.000 0.896 19 L HN 0.563 nan 8.230 nan 0.000 0.433 20 H N -0.401 118.706 119.070 0.061 0.000 2.423 20 H HA -0.113 4.443 4.556 0.000 0.000 0.297 20 H C 2.134 177.482 175.328 0.034 0.000 1.075 20 H CA 0.647 56.723 56.048 0.047 0.000 1.342 20 H CB 0.263 30.046 29.762 0.034 0.000 1.395 20 H HN 0.278 nan 8.280 nan 0.000 0.530 21 K N 0.644 121.132 120.400 0.147 0.000 2.148 21 K HA -0.052 4.269 4.320 0.000 0.000 0.204 21 K C 1.502 178.151 176.600 0.082 0.000 1.050 21 K CA 0.662 56.999 56.287 0.083 0.000 0.942 21 K CB 0.170 32.696 32.500 0.043 0.000 0.724 21 K HN 0.273 nan 8.250 nan 0.000 0.446 22 L N 0.213 121.499 121.223 0.105 0.000 2.627 22 L HA 0.082 4.422 4.340 0.000 0.000 0.233 22 L C 1.002 177.933 176.870 0.101 0.000 1.144 22 L CA 0.230 55.134 54.840 0.107 0.000 0.892 22 L CB -0.337 41.806 42.059 0.140 0.000 1.039 22 L HN 0.431 nan 8.230 nan 0.000 0.442 23 G N 0.766 109.626 108.800 0.099 0.000 2.175 23 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 23 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 23 G C 0.450 175.407 174.900 0.095 0.000 0.979 23 G CA 0.547 45.688 45.100 0.070 0.000 0.663 23 G HN 0.346 nan 8.290 nan 0.000 0.533 24 V N -1.809 118.199 119.914 0.157 0.000 2.904 24 V HA 0.782 4.902 4.120 0.000 0.000 0.305 24 V C 0.502 176.737 176.094 0.236 0.000 1.067 24 V CA -0.336 62.078 62.300 0.190 0.000 1.044 24 V CB 1.894 33.826 31.823 0.182 0.000 1.050 24 V HN 0.463 nan 8.190 nan 0.000 0.475 25 E N 1.944 122.292 120.200 0.245 0.000 2.313 25 E HA 0.534 4.884 4.350 0.000 0.000 0.272 25 E C -0.222 176.502 176.600 0.207 0.000 1.038 25 E CA -0.232 56.302 56.400 0.223 0.000 0.863 25 E CB 1.259 31.077 29.700 0.197 0.000 1.060 25 E HN 1.103 nan 8.360 nan 0.000 0.402 26 T N 1.297 115.997 114.554 0.243 0.000 2.930 26 T HA 0.621 4.971 4.350 0.000 0.000 0.290 26 T C -0.940 173.834 174.700 0.124 0.000 1.052 26 T CA -1.017 61.187 62.100 0.173 0.000 1.017 26 T CB 1.439 70.386 68.868 0.133 0.000 1.137 26 T HN 0.329 nan 8.240 nan 0.000 0.511 27 L N 1.291 122.563 121.223 0.081 0.000 2.516 27 L HA 0.609 4.949 4.340 0.000 0.000 0.267 27 L C -1.365 175.528 176.870 0.038 0.000 0.957 27 L CA -0.824 54.050 54.840 0.057 0.000 0.860 27 L CB 1.489 43.575 42.059 0.044 0.000 1.265 27 L HN 0.842 nan 8.230 nan 0.000 0.403 28 I N 5.597 126.185 120.570 0.030 0.000 2.436 28 I HA 0.201 4.371 4.170 0.000 0.000 0.289 28 I C -0.275 175.849 176.117 0.012 0.000 1.083 28 I CA -0.416 60.893 61.300 0.016 0.000 1.372 28 I CB 1.210 39.218 38.000 0.013 0.000 1.408 28 I HN 0.332 nan 8.210 nan 0.000 0.516 29 V N 8.549 128.467 119.914 0.006 0.000 2.353 29 V HA 0.146 4.266 4.120 0.000 0.000 0.264 29 V C 0.853 176.946 176.094 -0.002 0.000 1.049 29 V CA -0.055 62.248 62.300 0.004 0.000 0.896 29 V CB 0.671 32.496 31.823 0.003 0.000 1.025 29 V HN 0.765 nan 8.190 nan 0.000 0.475 30 K N 3.671 124.072 120.400 0.001 0.000 2.387 30 K HA 0.397 4.717 4.320 0.000 0.000 0.197 30 K C 0.099 176.698 176.600 -0.001 0.000 1.127 30 K CA 0.186 56.472 56.287 -0.001 0.000 0.950 30 K CB 0.578 33.078 32.500 0.000 0.000 1.017 30 K HN 0.426 nan 8.250 nan 0.000 0.519 31 L N 1.452 122.676 121.223 0.001 0.000 2.331 31 L HA 0.260 4.600 4.340 0.000 0.000 0.275 31 L C -1.959 174.912 176.870 0.001 0.000 1.022 31 L CA -2.293 52.548 54.840 0.001 0.000 0.812 31 L CB 1.217 43.277 42.059 0.002 0.000 1.257 31 L HN -0.194 nan 8.230 nan 0.000 0.435 32 P HA -0.236 nan 4.420 nan 0.000 0.215 32 P C 0.962 178.263 177.300 0.002 0.000 1.163 32 P CA 1.407 64.507 63.100 0.001 0.000 0.894 32 P CB 0.072 31.772 31.700 0.001 0.000 0.791 33 E N -0.147 120.055 120.200 0.002 0.000 2.393 33 E HA -0.228 4.122 4.350 0.000 0.000 0.201 33 E C 1.663 178.265 176.600 0.004 0.000 1.025 33 E CA 0.881 57.283 56.400 0.003 0.000 0.856 33 E CB -0.907 28.794 29.700 0.002 0.000 0.771 33 E HN 0.448 nan 8.360 nan 0.000 0.526 34 Q N 0.167 119.969 119.800 0.005 0.000 2.408 34 Q HA 0.139 4.479 4.340 0.000 0.000 0.205 34 Q C 1.965 177.970 176.000 0.008 0.000 0.919 34 Q CA 0.138 55.945 55.803 0.007 0.000 0.932 34 Q CB 0.189 28.931 28.738 0.008 0.000 1.058 34 Q HN 0.373 nan 8.270 nan 0.000 0.517 35 L N 0.859 122.087 121.223 0.007 0.000 2.275 35 L HA -0.134 4.206 4.340 0.000 0.000 0.215 35 L C 0.889 177.764 176.870 0.009 0.000 1.119 35 L CA 0.700 55.546 54.840 0.009 0.000 0.790 35 L CB 0.023 42.086 42.059 0.007 0.000 0.919 35 L HN 0.169 nan 8.230 nan 0.000 0.443 36 D N -0.506 119.897 120.400 0.006 0.000 2.328 36 D HA 0.048 4.688 4.640 0.000 0.000 0.221 36 D C 1.465 177.766 176.300 0.002 0.000 1.072 36 D CA 0.539 54.541 54.000 0.004 0.000 0.850 36 D CB 0.469 41.270 40.800 0.002 0.000 0.922 36 D HN 0.410 nan 8.370 nan 0.000 0.516 37 M N 0.373 119.976 119.600 0.004 0.000 2.405 37 M HA 0.120 4.600 4.480 0.000 0.000 0.292 37 M C 0.021 176.323 176.300 0.003 0.000 1.111 37 M CA -0.066 55.235 55.300 0.001 0.000 0.979 37 M CB 1.362 33.964 32.600 0.003 0.000 1.426 37 M HN -0.227 nan 8.290 nan 0.000 0.509 38 V N -4.257 115.663 119.914 0.010 0.000 2.962 38 V HA 0.504 4.624 4.120 0.000 0.000 0.313 38 V C -0.277 175.827 176.094 0.017 0.000 1.099 38 V CA -0.860 61.451 62.300 0.019 0.000 0.971 38 V CB 1.967 33.813 31.823 0.037 0.000 1.028 38 V HN 0.068 nan 8.190 nan 0.000 0.430 39 D N 1.990 122.399 120.400 0.015 0.000 2.327 39 D HA 0.274 4.914 4.640 0.000 0.000 0.205 39 D C 0.794 177.102 176.300 0.013 0.000 0.989 39 D CA 1.526 55.525 54.000 -0.001 0.000 0.873 39 D CB 1.035 41.821 40.800 -0.023 0.000 0.955 39 D HN 0.943 nan 8.370 nan 0.000 0.515 40 G N 0.357 109.199 108.800 0.070 0.000 2.696 40 G HA2 0.520 4.480 3.960 0.000 0.000 0.295 40 G HA3 0.520 4.480 3.960 0.000 0.000 0.295 40 G C -2.044 172.992 174.900 0.227 0.000 1.398 40 G CA -0.490 44.716 45.100 0.178 0.000 0.920 40 G HN 0.031 nan 8.290 nan 0.000 0.492 41 L N 0.825 122.213 121.223 0.276 0.000 2.410 41 L HA 0.728 5.068 4.340 0.000 0.000 0.270 41 L C -0.968 175.907 176.870 0.008 0.000 0.983 41 L CA -0.766 54.145 54.840 0.119 0.000 0.822 41 L CB 1.835 43.931 42.059 0.062 0.000 1.285 41 L HN 0.478 nan 8.230 nan 0.000 0.409 42 I N 5.772 126.272 120.570 -0.116 0.000 2.339 42 I HA 0.338 4.508 4.170 0.000 0.000 0.290 42 I C -0.718 175.201 176.117 -0.331 0.000 0.994 42 I CA -0.597 60.495 61.300 -0.347 0.000 1.191 42 I CB 1.482 39.197 38.000 -0.475 0.000 1.343 42 I HN 0.424 nan 8.210 nan 0.000 0.458 43 L N 8.896 129.908 121.223 -0.353 0.000 2.270 43 L HA 0.390 4.730 4.340 0.000 0.000 0.286 43 L C -2.035 174.631 176.870 -0.341 0.000 1.059 43 L CA -1.693 52.992 54.840 -0.259 0.000 0.839 43 L CB 0.449 42.399 42.059 -0.181 0.000 1.221 43 L HN 0.294 nan 8.230 nan 0.000 0.431 44 P HA 0.100 nan 4.420 nan 0.000 0.277 44 P C 0.125 177.399 177.300 -0.043 0.000 1.276 44 P CA -0.199 62.802 63.100 -0.165 0.000 0.788 44 P CB 0.859 32.542 31.700 -0.028 0.000 1.114 45 G N -1.945 106.901 108.800 0.077 0.000 2.572 45 G HA2 0.531 4.491 3.960 0.000 0.000 0.261 45 G HA3 0.531 4.491 3.960 0.000 0.000 0.261 45 G C 0.102 175.016 174.900 0.023 0.000 1.197 45 G CA 0.073 45.248 45.100 0.125 0.000 0.870 45 G HN 0.830 nan 8.290 nan 0.000 0.548 46 G N -0.547 108.265 108.800 0.021 0.000 2.403 46 G HA2 0.303 4.263 3.960 0.000 0.000 0.223 46 G HA3 0.303 4.263 3.960 0.000 0.000 0.223 46 G C -1.418 173.485 174.900 0.005 0.000 1.287 46 G CA -0.487 44.609 45.100 -0.007 0.000 0.982 46 G HN 0.739 nan 8.290 nan 0.000 0.471 47 E N 0.485 120.684 120.200 -0.002 0.000 2.092 47 E HA 0.569 4.919 4.350 0.000 0.000 0.271 47 E C 1.424 178.024 176.600 -0.001 0.000 0.919 47 E CA 0.373 56.775 56.400 0.003 0.000 0.760 47 E CB 1.430 31.130 29.700 0.001 0.000 1.106 47 E HN 0.674 nan 8.360 nan 0.000 0.408 48 S N 1.923 117.624 115.700 0.002 0.000 2.365 48 S HA -0.291 4.179 4.470 0.000 0.000 0.225 48 S C 1.942 176.540 174.600 -0.004 0.000 1.039 48 S CA 1.971 60.169 58.200 -0.004 0.000 1.033 48 S CB -0.938 62.261 63.200 -0.001 0.000 0.887 48 S HN 0.644 nan 8.310 nan 0.000 0.447 49 T N -0.743 113.811 114.554 0.000 0.000 2.759 49 T HA -0.126 4.224 4.350 0.000 0.000 0.269 49 T C 1.857 176.556 174.700 -0.002 0.000 1.042 49 T CA 1.944 64.043 62.100 -0.000 0.000 1.140 49 T CB -1.479 67.390 68.868 0.003 0.000 0.864 49 T HN 0.462 nan 8.240 nan 0.000 0.455 50 T N 1.657 116.209 114.554 -0.003 0.000 2.732 50 T HA 0.123 4.473 4.350 0.000 0.000 0.261 50 T C 2.022 176.718 174.700 -0.008 0.000 1.040 50 T CA 1.518 63.615 62.100 -0.005 0.000 1.145 50 T CB -0.422 68.443 68.868 -0.006 0.000 0.866 50 T HN 0.317 nan 8.240 nan 0.000 0.427 51 M N 0.261 119.855 119.600 -0.011 0.000 2.073 51 M HA -0.081 4.399 4.480 0.000 0.000 0.258 51 M C 2.260 178.553 176.300 -0.013 0.000 1.070 51 M CA 1.549 56.840 55.300 -0.015 0.000 1.103 51 M CB -0.481 32.107 32.600 -0.021 0.000 1.321 51 M HN 0.151 nan 8.290 nan 0.000 0.405 52 I N 0.025 120.588 120.570 -0.011 0.000 2.286 52 I HA -0.256 3.914 4.170 0.000 0.000 0.248 52 I C 2.420 178.534 176.117 -0.007 0.000 1.115 52 I CA 1.609 62.904 61.300 -0.009 0.000 1.392 52 I CB -0.423 37.572 38.000 -0.007 0.000 1.065 52 I HN 0.156 nan 8.210 nan 0.000 0.418 53 R N 1.032 121.528 120.500 -0.005 0.000 2.070 53 R HA -0.115 4.225 4.340 0.000 0.000 0.233 53 R C 2.178 178.475 176.300 -0.005 0.000 1.137 53 R CA 2.186 58.284 56.100 -0.004 0.000 0.945 53 R CB -0.998 29.300 30.300 -0.003 0.000 0.845 53 R HN 0.459 nan 8.270 nan 0.000 0.430 54 I N 0.194 120.760 120.570 -0.006 0.000 2.163 54 I HA -0.274 3.896 4.170 0.000 0.000 0.243 54 I C 1.942 178.055 176.117 -0.006 0.000 1.085 54 I CA 0.865 62.162 61.300 -0.006 0.000 1.347 54 I CB -0.373 37.622 38.000 -0.007 0.000 1.044 54 I HN 0.177 nan 8.210 nan 0.000 0.408 55 L N 0.882 122.101 121.223 -0.007 0.000 2.043 55 L HA -0.252 4.088 4.340 0.000 0.000 0.212 55 L C 2.416 179.283 176.870 -0.005 0.000 1.075 55 L CA 1.926 56.761 54.840 -0.007 0.000 0.752 55 L CB -0.823 41.230 42.059 -0.010 0.000 0.891 55 L HN 0.173 nan 8.230 nan 0.000 0.432 56 K N -0.870 119.528 120.400 -0.005 0.000 2.044 56 K HA -0.096 4.224 4.320 0.000 0.000 0.204 56 K C 1.821 178.419 176.600 -0.003 0.000 1.049 56 K CA 1.141 57.426 56.287 -0.003 0.000 0.945 56 K CB -0.127 32.371 32.500 -0.003 0.000 0.724 56 K HN 0.368 nan 8.250 nan 0.000 0.440 57 E N 0.121 120.320 120.200 -0.003 0.000 2.331 57 E HA -0.127 4.223 4.350 0.000 0.000 0.199 57 E C 1.184 177.782 176.600 -0.002 0.000 1.008 57 E CA 0.709 57.108 56.400 -0.002 0.000 0.843 57 E CB 0.110 29.809 29.700 -0.002 0.000 0.761 57 E HN 0.231 nan 8.360 nan 0.000 0.507 58 M N 0.358 119.957 119.600 -0.002 0.000 2.346 58 M HA 0.052 4.532 4.480 0.000 0.000 0.280 58 M C -0.589 175.710 176.300 -0.002 0.000 1.075 58 M CA 0.206 55.504 55.300 -0.002 0.000 0.989 58 M CB 0.191 32.789 32.600 -0.003 0.000 1.447 58 M HN -0.144 nan 8.290 nan 0.000 0.511 59 D N 1.428 121.827 120.400 -0.002 0.000 2.803 59 D HA -0.216 4.425 4.640 0.000 0.000 0.233 59 D C 0.692 176.991 176.300 -0.001 0.000 1.182 59 D CA 0.766 54.765 54.000 -0.001 0.000 0.726 59 D CB -0.814 39.986 40.800 -0.001 0.000 0.987 59 D HN 0.421 nan 8.370 nan 0.000 0.412 60 M N -0.686 118.912 119.600 -0.002 0.000 2.260 60 M HA -0.036 4.444 4.480 0.000 0.000 0.295 60 M C 1.885 178.183 176.300 -0.003 0.000 1.042 60 M CA -0.206 55.093 55.300 -0.002 0.000 1.116 60 M CB 0.450 33.048 32.600 -0.004 0.000 1.796 60 M HN 0.032 nan 8.290 nan 0.000 0.617 61 D N 1.533 121.930 120.400 -0.003 0.000 2.088 61 D HA -0.232 4.408 4.640 0.000 0.000 0.191 61 D C 1.254 177.553 176.300 -0.002 0.000 0.992 61 D CA 1.745 55.742 54.000 -0.004 0.000 0.831 61 D CB -0.642 40.156 40.800 -0.004 0.000 0.973 61 D HN 0.378 nan 8.370 nan 0.000 0.447 62 E N 0.615 120.814 120.200 -0.001 0.000 2.097 62 E HA -0.205 4.145 4.350 0.000 0.000 0.196 62 E C 2.226 178.827 176.600 0.001 0.000 1.000 62 E CA 1.262 57.662 56.400 -0.000 0.000 0.804 62 E CB -0.118 29.582 29.700 0.000 0.000 0.740 62 E HN 0.357 nan 8.360 nan 0.000 0.454 63 K N 0.844 121.244 120.400 0.001 0.000 2.217 63 K HA -0.070 4.250 4.320 0.000 0.000 0.202 63 K C 2.116 178.717 176.600 0.002 0.000 1.051 63 K CA 0.425 56.713 56.287 0.002 0.000 0.952 63 K CB 0.063 32.564 32.500 0.001 0.000 0.736 63 K HN 0.125 nan 8.250 nan 0.000 0.453 64 L N 0.692 121.916 121.223 0.001 0.000 2.072 64 L HA -0.143 4.197 4.340 0.000 0.000 0.205 64 L C 2.026 178.899 176.870 0.004 0.000 1.079 64 L CA 0.979 55.821 54.840 0.002 0.000 0.752 64 L CB -0.143 41.915 42.059 -0.002 0.000 0.906 64 L HN 0.051 nan 8.230 nan 0.000 0.436 65 V N 0.363 120.279 119.914 0.003 0.000 2.233 65 V HA -0.313 3.807 4.120 0.000 0.000 0.247 65 V C 2.369 178.466 176.094 0.006 0.000 1.050 65 V CA 2.122 64.425 62.300 0.004 0.000 1.010 65 V CB -0.672 31.152 31.823 0.002 0.000 0.637 65 V HN 0.490 nan 8.190 nan 0.000 0.444 66 E N 0.045 120.248 120.200 0.004 0.000 2.035 66 E HA -0.343 4.007 4.350 0.000 0.000 0.204 66 E C 2.381 178.985 176.600 0.006 0.000 1.025 66 E CA 1.831 58.234 56.400 0.005 0.000 0.835 66 E CB -0.347 29.355 29.700 0.003 0.000 0.764 66 E HN 0.298 nan 8.360 nan 0.000 0.457 67 R N 0.986 121.491 120.500 0.007 0.000 2.153 67 R HA -0.187 4.153 4.340 0.000 0.000 0.252 67 R C 2.101 178.409 176.300 0.013 0.000 1.158 67 R CA 1.475 57.580 56.100 0.009 0.000 0.975 67 R CB -0.492 29.814 30.300 0.010 0.000 0.871 67 R HN 0.275 nan 8.270 nan 0.000 0.450 68 I N 0.016 120.595 120.570 0.015 0.000 2.233 68 I HA -0.237 3.933 4.170 0.000 0.000 0.243 68 I C 1.568 177.695 176.117 0.017 0.000 1.093 68 I CA 1.111 62.424 61.300 0.021 0.000 1.380 68 I CB -0.425 37.588 38.000 0.021 0.000 1.067 68 I HN 0.225 nan 8.210 nan 0.000 0.413 69 N N 1.336 120.043 118.700 0.012 0.000 2.272 69 N HA -0.144 4.596 4.740 0.000 0.000 0.185 69 N C 0.980 176.495 175.510 0.008 0.000 1.014 69 N CA 0.989 54.045 53.050 0.010 0.000 0.870 69 N CB -0.488 38.004 38.487 0.007 0.000 0.975 69 N HN 0.382 nan 8.380 nan 0.000 0.433 70 N N 0.474 119.178 118.700 0.007 0.000 2.421 70 N HA 0.048 4.788 4.740 0.000 0.000 0.201 70 N C 0.888 176.400 175.510 0.003 0.000 1.198 70 N CA 0.471 53.524 53.050 0.004 0.000 0.838 70 N CB 0.134 38.623 38.487 0.003 0.000 1.011 70 N HN 0.303 nan 8.380 nan 0.000 0.463 71 G N 0.535 109.339 108.800 0.007 0.000 2.136 71 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 71 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 71 G C -0.068 174.838 174.900 0.009 0.000 0.989 71 G CA -0.146 44.958 45.100 0.006 0.000 0.682 71 G HN 0.370 nan 8.290 nan 0.000 0.522 72 L N 1.862 123.096 121.223 0.019 0.000 2.477 72 L HA 0.562 4.902 4.340 0.000 0.000 0.272 72 L C -1.790 175.115 176.870 0.058 0.000 1.157 72 L CA -1.860 52.997 54.840 0.029 0.000 0.889 72 L CB 0.197 42.277 42.059 0.036 0.000 1.158 72 L HN -0.051 nan 8.230 nan 0.000 0.473 73 P HA 0.136 nan 4.420 nan 0.000 0.267 73 P C -1.220 176.286 177.300 0.344 0.000 1.209 73 P CA 0.100 63.267 63.100 0.111 0.000 0.763 73 P CB 0.793 32.430 31.700 -0.105 0.000 0.816 74 V N 5.198 125.350 119.914 0.396 0.000 2.735 74 V HA 0.495 4.615 4.120 0.000 0.000 0.310 74 V C -0.820 175.388 176.094 0.189 0.000 1.061 74 V CA -0.534 61.932 62.300 0.276 0.000 0.913 74 V CB 2.019 33.907 31.823 0.108 0.000 1.005 74 V HN 0.327 nan 8.190 nan 0.000 0.428 75 F N 4.127 123.777 119.950 -0.499 0.000 2.460 75 F HA 0.853 5.380 4.527 0.000 0.000 0.341 75 F C -0.059 175.448 175.800 -0.487 0.000 1.130 75 F CA -1.564 56.003 58.000 -0.723 0.000 0.962 75 F CB 1.240 39.280 39.000 -1.600 0.000 1.171 75 F HN 0.585 nan 8.300 nan 0.000 0.436 76 A N 3.752 126.411 122.820 -0.269 0.000 2.331 76 A HA 0.717 5.037 4.320 0.000 0.000 0.320 76 A C -0.685 176.600 177.584 -0.498 0.000 1.138 76 A CA -0.447 51.351 52.037 -0.398 0.000 0.790 76 A CB 0.783 19.667 19.000 -0.194 0.000 1.206 76 A HN 0.799 nan 8.150 nan 0.000 0.470 77 T N -0.511 113.733 114.554 -0.517 0.000 2.791 77 T HA 0.482 4.832 4.350 0.000 0.000 0.288 77 T C 0.606 175.118 174.700 -0.313 0.000 0.999 77 T CA 0.060 61.878 62.100 -0.470 0.000 0.952 77 T CB 0.251 68.869 68.868 -0.416 0.000 0.938 77 T HN 2.265 nan 8.240 nan 0.000 0.444 78 C N 2.878 121.966 119.300 -0.353 0.000 5.885 78 C HA -0.395 4.066 4.460 0.000 0.000 0.328 78 C C 2.878 177.816 174.990 -0.088 0.000 2.433 78 C CA 2.513 61.400 59.018 -0.219 0.000 2.197 78 C CB -1.749 25.842 27.740 -0.249 0.000 3.236 78 C HN 1.443 nan 8.230 nan 0.000 0.260 79 A N 0.908 123.709 122.820 -0.032 0.000 1.940 79 A HA 0.128 4.448 4.320 0.000 0.000 0.219 79 A C 2.580 180.132 177.584 -0.055 0.000 1.176 79 A CA 3.221 55.245 52.037 -0.021 0.000 0.631 79 A CB -1.513 17.486 19.000 -0.001 0.000 0.814 79 A HN 2.056 nan 8.150 nan 0.000 0.446 80 G N -0.403 108.337 108.800 -0.099 0.000 2.446 80 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 80 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 80 G C 1.530 176.376 174.900 -0.091 0.000 1.168 80 G CA 1.358 46.387 45.100 -0.119 0.000 0.771 80 G HN 0.339 nan 8.290 nan 0.000 0.551 81 V N 1.437 121.293 119.914 -0.096 0.000 2.255 81 V HA -0.215 3.905 4.120 0.000 0.000 0.247 81 V C 2.811 178.885 176.094 -0.033 0.000 1.051 81 V CA 1.833 64.096 62.300 -0.062 0.000 1.018 81 V CB -0.477 31.310 31.823 -0.059 0.000 0.641 81 V HN 0.423 nan 8.190 nan 0.000 0.445 82 I N -0.665 119.889 120.570 -0.026 0.000 2.335 82 I HA -0.250 3.920 4.170 0.000 0.000 0.251 82 I C 2.378 178.487 176.117 -0.014 0.000 1.129 82 I CA 1.209 62.502 61.300 -0.011 0.000 1.402 82 I CB -0.374 37.624 38.000 -0.003 0.000 1.069 82 I HN 0.310 nan 8.210 nan 0.000 0.424 83 L N 0.615 121.824 121.223 -0.024 0.000 2.056 83 L HA -0.130 4.210 4.340 0.000 0.000 0.207 83 L C 2.233 179.091 176.870 -0.019 0.000 1.078 83 L CA 1.845 56.671 54.840 -0.023 0.000 0.749 83 L CB -0.394 41.645 42.059 -0.034 0.000 0.901 83 L HN 0.130 nan 8.230 nan 0.000 0.433 84 L N -0.577 120.633 121.223 -0.022 0.000 2.179 84 L HA 0.106 4.446 4.340 0.000 0.000 0.208 84 L C 1.433 178.299 176.870 -0.006 0.000 1.096 84 L CA 0.239 55.071 54.840 -0.014 0.000 0.779 84 L CB -0.851 41.199 42.059 -0.015 0.000 0.922 84 L HN 0.226 nan 8.230 nan 0.000 0.443 85 A N 0.530 123.347 122.820 -0.006 0.000 2.613 85 A HA -0.129 4.191 4.320 0.000 0.000 0.230 85 A C 1.256 178.841 177.584 0.002 0.000 1.051 85 A CA 0.595 52.632 52.037 0.000 0.000 0.754 85 A CB 0.144 19.145 19.000 0.001 0.000 0.979 85 A HN 0.285 nan 8.150 nan 0.000 0.510 86 K N 0.559 120.962 120.400 0.004 0.000 2.211 86 K HA 0.031 4.351 4.320 0.000 0.000 0.201 86 K C 0.316 176.918 176.600 0.003 0.000 1.052 86 K CA 0.855 57.145 56.287 0.004 0.000 0.973 86 K CB 0.153 32.657 32.500 0.006 0.000 0.766 86 K HN 0.714 nan 8.250 nan 0.000 0.466 87 R N 0.555 121.058 120.500 0.004 0.000 2.621 87 R HA 0.500 4.840 4.340 0.000 0.000 0.292 87 R C -0.953 175.349 176.300 0.004 0.000 0.969 87 R CA -0.472 55.630 56.100 0.004 0.000 0.887 87 R CB 2.072 32.375 30.300 0.004 0.000 1.180 87 R HN -0.054 nan 8.270 nan 0.000 0.450 88 I N 2.607 123.178 120.570 0.003 0.000 2.512 88 I HA 0.300 4.470 4.170 0.000 0.000 0.287 88 I C 0.002 176.120 176.117 0.001 0.000 1.069 88 I CA -0.930 60.371 61.300 0.003 0.000 1.056 88 I CB 1.961 39.962 38.000 0.003 0.000 1.229 88 I HN 0.372 nan 8.210 nan 0.000 0.429 94 E N 2.941 123.141 120.200 -0.000 0.000 2.392 94 E HA 0.340 4.690 4.350 0.000 0.000 0.259 94 E C -0.594 176.004 176.600 -0.002 0.000 1.108 94 E CA 0.068 56.467 56.400 -0.001 0.000 0.916 94 E CB 0.916 30.615 29.700 -0.002 0.000 0.989 94 E HN 0.498 nan 8.360 nan 0.000 0.432 95 K N 0.124 120.523 120.400 -0.003 0.000 2.615 95 K HA 0.197 4.517 4.320 0.000 0.000 0.291 95 K C -0.145 176.453 176.600 -0.004 0.000 1.017 95 K CA -0.776 55.508 56.287 -0.004 0.000 0.882 95 K CB 0.363 32.861 32.500 -0.003 0.000 1.522 95 K HN 0.322 nan 8.250 nan 0.000 0.412 96 L N 0.700 121.920 121.223 -0.006 0.000 2.240 96 L HA 0.097 4.437 4.340 0.000 0.000 0.211 96 L C 0.988 177.857 176.870 -0.002 0.000 1.106 96 L CA 1.080 55.918 54.840 -0.004 0.000 0.793 96 L CB -0.574 41.481 42.059 -0.007 0.000 0.927 96 L HN 1.133 nan 8.230 nan 0.000 0.446 97 G N 0.787 109.587 108.800 -0.001 0.000 2.370 97 G HA2 -0.206 3.754 3.960 0.000 0.000 0.293 97 G HA3 -0.206 3.754 3.960 0.000 0.000 0.293 97 G C 0.549 175.451 174.900 0.003 0.000 0.992 97 G CA 0.517 45.618 45.100 0.001 0.000 1.247 97 G HN 0.362 nan 8.290 nan 0.000 0.505 98 V N -2.290 117.626 119.914 0.004 0.000 3.431 98 V HA 0.577 4.697 4.120 0.000 0.000 0.255 98 V C 0.935 177.034 176.094 0.010 0.000 1.403 98 V CA 0.543 62.847 62.300 0.007 0.000 1.101 98 V CB 0.292 32.120 31.823 0.008 0.000 0.891 98 V HN 0.702 nan 8.190 nan 0.000 0.446 99 L N 3.017 124.245 121.223 0.009 0.000 2.278 99 L HA 0.561 4.901 4.340 0.000 0.000 0.287 99 L C 0.004 176.881 176.870 0.012 0.000 1.072 99 L CA 0.180 55.028 54.840 0.012 0.000 0.819 99 L CB 0.519 42.584 42.059 0.009 0.000 1.176 99 L HN 0.340 nan 8.230 nan 0.000 0.435 100 D N 6.092 126.500 120.400 0.014 0.000 2.597 100 D HA 0.253 4.893 4.640 0.000 0.000 0.228 100 D C -0.389 175.920 176.300 0.016 0.000 1.120 100 D CA 0.334 54.342 54.000 0.014 0.000 1.083 100 D CB -0.419 40.390 40.800 0.014 0.000 1.116 100 D HN 0.445 nan 8.370 nan 0.000 0.487 101 I N -2.420 118.159 120.570 0.014 0.000 3.181 101 I HA 0.538 4.708 4.170 0.000 0.000 0.311 101 I C -0.996 175.129 176.117 0.013 0.000 1.287 101 I CA -0.954 60.356 61.300 0.017 0.000 0.958 101 I CB 2.379 40.391 38.000 0.021 0.000 1.294 101 I HN -0.248 nan 8.210 nan 0.000 0.467 102 T N 3.092 117.655 114.554 0.015 0.000 2.792 102 T HA 0.622 4.973 4.350 0.000 0.000 0.280 102 T C -0.377 174.330 174.700 0.013 0.000 0.990 102 T CA -0.566 61.540 62.100 0.011 0.000 0.960 102 T CB 1.600 70.473 68.868 0.008 0.000 0.939 102 T HN 0.687 nan 8.240 nan 0.000 0.439 103 V N 0.815 120.736 119.914 0.011 0.000 2.815 103 V HA 0.754 4.874 4.120 0.000 0.000 0.314 103 V C -0.513 175.585 176.094 0.006 0.000 1.064 103 V CA -1.038 61.270 62.300 0.013 0.000 0.952 103 V CB 2.067 33.900 31.823 0.018 0.000 1.020 103 V HN 0.902 nan 8.190 nan 0.000 0.439 104 E N 2.948 123.149 120.200 0.002 0.000 2.155 104 E HA 0.449 4.799 4.350 0.000 0.000 0.264 104 E C -0.446 176.153 176.600 -0.002 0.000 0.886 104 E CA -0.792 55.602 56.400 -0.010 0.000 0.752 104 E CB 1.403 31.083 29.700 -0.033 0.000 1.133 104 E HN 0.760 nan 8.360 nan 0.000 0.414 105 R N 3.072 123.577 120.500 0.008 0.000 2.641 105 R HA 0.156 4.496 4.340 0.000 0.000 0.269 105 R C 0.173 176.491 176.300 0.030 0.000 1.074 105 R CA -0.360 55.755 56.100 0.026 0.000 1.133 105 R CB 0.303 30.617 30.300 0.025 0.000 1.029 105 R HN 0.658 nan 8.270 nan 0.000 0.488 106 N N 0.491 119.230 118.700 0.064 0.000 2.708 106 N HA -0.255 4.485 4.740 0.000 0.000 0.251 106 N C 0.460 176.000 175.510 0.050 0.000 1.017 106 N CA 0.949 54.051 53.050 0.087 0.000 0.742 106 N CB -0.857 37.671 38.487 0.068 0.000 0.943 106 N HN 0.785 nan 8.380 nan 0.000 0.539 107 A N -0.884 121.926 122.820 -0.017 0.000 2.070 107 A HA -0.107 4.213 4.320 0.000 0.000 0.220 107 A C 1.416 178.838 177.584 -0.270 0.000 1.159 107 A CA 1.077 52.998 52.037 -0.193 0.000 0.656 107 A CB -0.280 18.512 19.000 -0.348 0.000 0.800 107 A HN 0.472 nan 8.150 nan 0.000 0.453 108 Y N -1.056 119.319 120.300 0.125 0.000 2.462 108 Y HA 0.417 4.967 4.550 0.000 0.000 0.261 108 Y C 1.529 177.497 175.900 0.115 0.000 1.146 108 Y CA 0.224 58.411 58.100 0.145 0.000 1.283 108 Y CB 0.154 38.779 38.460 0.275 0.000 1.090 108 Y HN 0.503 nan 8.280 nan 0.000 0.526 109 G N -0.083 108.839 108.800 0.203 0.000 2.352 109 G HA2 -0.099 3.861 3.960 0.000 0.000 0.324 109 G HA3 -0.099 3.861 3.960 0.000 0.000 0.324 109 G C -0.731 174.252 174.900 0.138 0.000 1.249 109 G CA -1.248 43.937 45.100 0.142 0.000 1.053 109 G HN -0.075 nan 8.290 nan 0.000 0.492 110 R N -0.129 120.434 120.500 0.105 0.000 2.783 110 R HA 0.285 4.625 4.340 0.000 0.000 0.276 110 R C 1.853 178.213 176.300 0.099 0.000 1.223 110 R CA 0.242 56.395 56.100 0.088 0.000 1.173 110 R CB -0.017 30.321 30.300 0.064 0.000 1.157 110 R HN 0.730 nan 8.270 nan 0.000 0.600 111 Q N 0.793 120.638 119.800 0.075 0.000 2.181 111 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 111 Q C 1.601 177.644 176.000 0.070 0.000 0.980 111 Q CA 1.605 57.449 55.803 0.068 0.000 0.862 111 Q CB -0.466 28.298 28.738 0.043 0.000 0.905 111 Q HN 0.447 nan 8.270 nan 0.000 0.429 112 V N 0.410 120.364 119.914 0.067 0.000 2.867 112 V HA -0.143 3.977 4.120 0.000 0.000 0.260 112 V C 1.313 177.462 176.094 0.091 0.000 1.099 112 V CA 1.874 64.213 62.300 0.065 0.000 1.122 112 V CB -0.299 31.555 31.823 0.053 0.000 0.708 112 V HN 0.361 nan 8.190 nan 0.000 0.490 113 E N 0.336 120.609 120.200 0.122 0.000 2.435 113 E HA 0.094 4.444 4.350 0.000 0.000 0.195 113 E C 1.175 177.926 176.600 0.253 0.000 1.029 113 E CA 0.118 56.623 56.400 0.176 0.000 0.865 113 E CB -0.148 29.676 29.700 0.207 0.000 0.833 113 E HN 0.556 nan 8.360 nan 0.000 0.510 114 S N 1.457 117.261 115.700 0.174 0.000 2.558 114 S HA 0.154 4.624 4.470 0.000 0.000 0.293 114 S C 0.090 174.784 174.600 0.156 0.000 1.292 114 S CA 0.170 58.434 58.200 0.107 0.000 1.063 114 S CB -0.165 63.056 63.200 0.035 0.000 0.831 114 S HN 0.204 nan 8.310 nan 0.000 0.499 115 F N -0.146 119.793 119.950 -0.018 0.000 2.643 115 F HA 0.770 5.297 4.527 -0.000 0.000 0.314 115 F C -0.725 175.064 175.800 -0.017 0.000 1.096 115 F CA -1.319 56.656 58.000 -0.041 0.000 0.953 115 F CB 1.412 40.354 39.000 -0.096 0.000 1.345 115 F HN 0.528 nan 8.300 nan 0.000 0.468 116 E N 0.666 120.922 120.200 0.092 0.000 2.234 116 E HA 0.625 4.975 4.350 0.000 0.000 0.266 116 E C -1.524 175.078 176.600 0.004 0.000 0.877 116 E CA -0.824 55.545 56.400 -0.051 0.000 0.758 116 E CB 2.348 31.966 29.700 -0.136 0.000 1.170 116 E HN 0.842 nan 8.360 nan 0.000 0.415 117 T N 2.207 116.718 114.554 -0.073 0.000 2.843 117 T HA 0.480 4.830 4.350 0.000 0.000 0.302 117 T C -1.636 172.937 174.700 -0.211 0.000 1.232 117 T CA -0.647 61.401 62.100 -0.086 0.000 1.009 117 T CB 0.752 69.591 68.868 -0.048 0.000 1.254 117 T HN 0.378 nan 8.240 nan 0.000 0.504 118 F N 2.195 122.144 119.950 -0.002 0.000 2.410 118 F HA 0.614 5.141 4.527 0.000 0.000 0.348 118 F C 0.353 176.167 175.800 0.024 0.000 1.106 118 F CA -0.183 57.813 58.000 -0.006 0.000 1.163 118 F CB 1.337 40.338 39.000 0.001 0.000 1.129 118 F HN 0.215 nan 8.300 nan 0.000 0.516 119 V N 3.130 123.162 119.914 0.197 0.000 2.769 119 V HA 0.331 4.451 4.120 0.000 0.000 0.312 119 V C -0.496 175.701 176.094 0.173 0.000 1.061 119 V CA -1.149 61.243 62.300 0.152 0.000 0.931 119 V CB 2.121 33.963 31.823 0.032 0.000 1.010 119 V HN 0.590 nan 8.190 nan 0.000 0.433 120 E N 3.856 124.139 120.200 0.139 0.000 2.115 120 E HA 0.476 4.826 4.350 0.000 0.000 0.282 120 E C -1.035 175.619 176.600 0.090 0.000 0.987 120 E CA -0.205 56.264 56.400 0.114 0.000 0.797 120 E CB 1.549 31.300 29.700 0.084 0.000 1.086 120 E HN 0.489 nan 8.360 nan 0.000 0.397 121 I N 5.244 125.866 120.570 0.086 0.000 2.503 121 I HA 0.162 4.332 4.170 0.000 0.000 0.277 121 I C -1.921 174.216 176.117 0.034 0.000 1.078 121 I CA -2.083 59.237 61.300 0.033 0.000 1.184 121 I CB 0.977 38.962 38.000 -0.025 0.000 1.353 121 I HN 0.236 nan 8.210 nan 0.000 0.490 122 P HA -0.284 nan 4.420 nan 0.000 0.217 122 P C 1.705 179.032 177.300 0.045 0.000 1.158 122 P CA 1.533 64.659 63.100 0.042 0.000 0.887 122 P CB 0.298 32.021 31.700 0.038 0.000 0.792 123 A N -0.810 122.026 122.820 0.027 0.000 2.139 123 A HA -0.158 4.162 4.320 0.000 0.000 0.221 123 A C 1.866 179.511 177.584 0.102 0.000 1.159 123 A CA 2.167 54.242 52.037 0.064 0.000 0.662 123 A CB -1.395 17.616 19.000 0.019 0.000 0.796 123 A HN 0.289 nan 8.150 nan 0.000 0.463 124 V N -5.515 114.436 119.914 0.062 0.000 3.477 124 V HA 0.639 4.759 4.120 0.000 0.000 0.297 124 V C 0.599 176.764 176.094 0.119 0.000 1.433 124 V CA 0.309 62.676 62.300 0.111 0.000 1.052 124 V CB -0.626 31.252 31.823 0.091 0.000 0.895 124 V HN 1.461 nan 8.190 nan 0.000 0.438 125 G N 1.527 110.385 108.800 0.096 0.000 2.347 125 G HA2 0.099 4.059 3.960 0.000 0.000 0.321 125 G HA3 0.099 4.059 3.960 0.000 0.000 0.321 125 G C -0.076 174.868 174.900 0.074 0.000 1.412 125 G CA -0.124 45.027 45.100 0.086 0.000 0.990 125 G HN 0.480 nan 8.290 nan 0.000 0.637 126 K N -0.802 119.632 120.400 0.056 0.000 2.167 126 K HA 0.101 4.421 4.320 0.000 0.000 0.203 126 K C 0.175 176.797 176.600 0.038 0.000 1.052 126 K CA 0.929 57.240 56.287 0.041 0.000 0.956 126 K CB 0.099 32.614 32.500 0.025 0.000 0.735 126 K HN 0.368 nan 8.250 nan 0.000 0.451 127 D N 3.799 124.223 120.400 0.040 0.000 2.450 127 D HA 0.094 4.734 4.640 0.000 0.000 0.247 127 D C -2.139 174.202 176.300 0.068 0.000 1.162 127 D CA -0.924 53.089 54.000 0.022 0.000 0.879 127 D CB 0.836 41.648 40.800 0.019 0.000 1.163 127 D HN 0.134 nan 8.370 nan 0.000 0.472 128 P HA 0.063 nan 4.420 nan 0.000 0.270 128 P C -0.548 176.930 177.300 0.298 0.000 1.223 128 P CA -0.193 62.996 63.100 0.148 0.000 0.785 128 P CB 0.459 32.201 31.700 0.070 0.000 0.923 129 F N 1.365 121.432 119.950 0.194 0.000 2.422 129 F HA 0.380 4.907 4.527 0.000 0.000 0.333 129 F C 0.931 176.771 175.800 0.066 0.000 1.095 129 F CA -0.901 57.183 58.000 0.140 0.000 1.038 129 F CB 1.197 40.217 39.000 0.034 0.000 1.156 129 F HN 0.073 nan 8.300 nan 0.000 0.483 130 R N 4.536 124.819 120.500 -0.363 0.000 2.272 130 R HA 0.511 4.851 4.340 0.000 0.000 0.334 130 R C -1.087 174.988 176.300 -0.376 0.000 1.117 130 R CA -0.273 55.457 56.100 -0.615 0.000 0.966 130 R CB -0.064 29.848 30.300 -0.645 0.000 1.049 130 R HN 0.715 nan 8.270 nan 0.000 0.477 131 A N 6.605 129.166 122.820 -0.433 0.000 2.269 131 A HA 0.361 4.681 4.320 0.000 0.000 0.302 131 A C -0.082 177.164 177.584 -0.563 0.000 1.266 131 A CA -0.596 51.035 52.037 -0.678 0.000 0.894 131 A CB 0.328 18.742 19.000 -0.975 0.000 1.147 131 A HN 0.801 nan 8.150 nan 0.000 0.537 132 I N 3.578 123.854 120.570 -0.489 0.000 2.347 132 I HA 0.224 4.394 4.170 0.000 0.000 0.283 132 I C -1.151 174.697 176.117 -0.448 0.000 1.058 132 I CA -0.176 60.913 61.300 -0.353 0.000 1.202 132 I CB 0.370 38.272 38.000 -0.163 0.000 1.386 132 I HN 0.513 nan 8.210 nan 0.000 0.475 133 F N 6.943 126.566 119.950 -0.545 0.000 2.390 133 F HA 0.428 4.955 4.527 -0.000 0.000 0.361 133 F C 0.389 175.932 175.800 -0.428 0.000 1.124 133 F CA -0.447 57.200 58.000 -0.587 0.000 1.149 133 F CB 0.424 38.708 39.000 -1.195 0.000 1.160 133 F HN 0.235 nan 8.300 nan 0.000 0.501 134 I N 4.441 125.016 120.570 0.009 0.000 2.359 134 I HA 0.324 4.494 4.170 0.000 0.000 0.284 134 I C 0.207 176.391 176.117 0.111 0.000 1.018 134 I CA -0.850 60.481 61.300 0.051 0.000 1.173 134 I CB 0.988 39.029 38.000 0.068 0.000 1.326 134 I HN 0.583 nan 8.210 nan 0.000 0.462 135 R N 3.109 123.682 120.500 0.122 0.000 3.405 135 R HA -0.205 4.135 4.340 0.000 0.000 0.258 135 R C 0.240 176.664 176.300 0.206 0.000 1.030 135 R CA 0.402 56.601 56.100 0.165 0.000 0.691 135 R CB -1.317 29.052 30.300 0.115 0.000 1.093 135 R HN 0.730 nan 8.270 nan 0.000 0.448 136 A N 1.406 124.393 122.820 0.278 0.000 2.366 136 A HA 0.504 4.825 4.320 0.000 0.000 0.249 136 A C -1.618 176.190 177.584 0.374 0.000 1.084 136 A CA -0.810 51.424 52.037 0.329 0.000 0.794 136 A CB 0.236 19.493 19.000 0.428 0.000 1.034 136 A HN 0.147 nan 8.150 nan 0.000 0.491 137 P HA 0.453 nan 4.420 nan 0.000 0.285 137 P C -1.104 176.298 177.300 0.171 0.000 1.280 137 P CA -0.705 62.487 63.100 0.152 0.000 0.862 137 P CB 1.434 33.188 31.700 0.091 0.000 1.153 138 R N 1.483 122.011 120.500 0.047 0.000 2.637 138 R HA 0.555 4.895 4.340 0.000 0.000 0.291 138 R C -0.554 175.776 176.300 0.050 0.000 0.963 138 R CA -0.881 55.243 56.100 0.040 0.000 0.901 138 R CB 0.865 31.101 30.300 -0.108 0.000 1.160 138 R HN 0.434 nan 8.270 nan 0.000 0.457 139 I N 6.240 126.860 120.570 0.082 0.000 2.281 139 I HA 0.056 4.226 4.170 0.000 0.000 0.293 139 I C 1.430 177.576 176.117 0.048 0.000 1.085 139 I CA -0.348 60.990 61.300 0.063 0.000 1.257 139 I CB 1.584 39.631 38.000 0.078 0.000 1.430 139 I HN 0.588 nan 8.210 nan 0.000 0.489 140 V N 1.898 121.827 119.914 0.026 0.000 3.461 140 V HA 0.226 4.346 4.120 0.000 0.000 0.267 140 V C 0.583 176.688 176.094 0.017 0.000 1.186 140 V CA 0.765 63.074 62.300 0.015 0.000 1.154 140 V CB -0.430 31.393 31.823 -0.001 0.000 0.802 140 V HN 0.790 nan 8.190 nan 0.000 0.474 141 E N 1.466 121.680 120.200 0.023 0.000 2.506 141 E HA 0.253 4.603 4.350 0.000 0.000 0.308 141 E C -1.074 175.541 176.600 0.025 0.000 0.931 141 E CA 0.191 56.604 56.400 0.021 0.000 0.800 141 E CB 2.012 31.720 29.700 0.013 0.000 1.292 141 E HN 0.529 nan 8.360 nan 0.000 0.401 142 T N 0.925 115.496 114.554 0.028 0.000 2.867 142 T HA 0.772 5.122 4.350 0.000 0.000 0.282 142 T C 0.762 175.476 174.700 0.023 0.000 1.000 142 T CA -0.204 61.913 62.100 0.029 0.000 1.042 142 T CB 1.797 70.686 68.868 0.035 0.000 0.973 142 T HN 0.387 nan 8.240 nan 0.000 0.465 143 G N 1.017 109.830 108.800 0.022 0.000 2.553 143 G HA2 0.280 4.240 3.960 0.000 0.000 0.278 143 G HA3 0.280 4.240 3.960 0.000 0.000 0.278 143 G C 0.692 175.604 174.900 0.019 0.000 1.349 143 G CA -0.844 44.267 45.100 0.018 0.000 1.037 143 G HN 0.797 nan 8.290 nan 0.000 0.508 144 K N -0.347 120.063 120.400 0.016 0.000 2.002 144 K HA -0.068 4.252 4.320 0.000 0.000 0.209 144 K C 1.770 178.381 176.600 0.018 0.000 1.048 144 K CA 1.403 57.699 56.287 0.016 0.000 0.930 144 K CB -0.034 32.474 32.500 0.013 0.000 0.714 144 K HN 0.292 nan 8.250 nan 0.000 0.438 145 N N 0.588 119.299 118.700 0.019 0.000 2.336 145 N HA 0.015 4.755 4.740 0.000 0.000 0.189 145 N C -0.430 175.096 175.510 0.025 0.000 1.113 145 N CA 0.178 53.240 53.050 0.020 0.000 0.858 145 N CB 0.607 39.105 38.487 0.018 0.000 0.970 145 N HN -0.099 nan 8.380 nan 0.000 0.471 146 V N 2.261 122.191 119.914 0.026 0.000 2.421 146 V HA -0.006 4.114 4.120 0.000 0.000 0.271 146 V C 0.701 176.815 176.094 0.034 0.000 1.031 146 V CA -0.180 62.139 62.300 0.030 0.000 1.032 146 V CB 0.256 32.096 31.823 0.030 0.000 1.009 146 V HN 0.179 nan 8.190 nan 0.000 0.477 147 E N 5.666 125.888 120.200 0.038 0.000 2.283 147 E HA 0.372 4.722 4.350 0.000 0.000 0.278 147 E C -0.707 175.917 176.600 0.040 0.000 1.027 147 E CA -0.687 55.737 56.400 0.040 0.000 0.843 147 E CB 1.024 30.753 29.700 0.047 0.000 1.062 147 E HN 0.640 nan 8.360 nan 0.000 0.401 148 I N 6.665 127.259 120.570 0.040 0.000 2.291 148 I HA 0.051 4.221 4.170 0.000 0.000 0.290 148 I C 0.765 176.903 176.117 0.035 0.000 1.050 148 I CA -0.224 61.102 61.300 0.043 0.000 1.245 148 I CB 0.802 38.833 38.000 0.051 0.000 1.405 148 I HN 0.685 nan 8.210 nan 0.000 0.478 149 L N 6.367 127.600 121.223 0.018 0.000 2.509 149 L HA 0.366 4.706 4.340 0.000 0.000 0.222 149 L C 0.701 177.575 176.870 0.006 0.000 1.123 149 L CA 0.163 54.995 54.840 -0.014 0.000 0.856 149 L CB -0.038 41.960 42.059 -0.102 0.000 0.985 149 L HN 0.734 nan 8.230 nan 0.000 0.456 150 A N -0.597 122.255 122.820 0.053 0.000 2.586 150 A HA 0.558 4.878 4.320 0.000 0.000 0.296 150 A C -0.519 177.150 177.584 0.141 0.000 1.040 150 A CA -0.248 51.843 52.037 0.090 0.000 0.701 150 A CB 0.885 19.943 19.000 0.097 0.000 1.277 150 A HN -0.008 nan 8.150 nan 0.000 0.413 151 T N -1.385 113.255 114.554 0.143 0.000 2.883 151 T HA 0.735 5.085 4.350 0.000 0.000 0.301 151 T C -1.238 173.585 174.700 0.205 0.000 1.158 151 T CA -0.585 61.617 62.100 0.171 0.000 1.007 151 T CB 1.660 70.590 68.868 0.102 0.000 1.186 151 T HN 1.825 nan 8.240 nan 0.000 0.499 152 Y N 1.012 121.355 120.300 0.072 0.000 2.354 152 Y HA 0.468 5.018 4.550 -0.000 0.000 0.330 152 Y C -0.087 175.797 175.900 -0.026 0.000 1.011 152 Y CA -0.708 57.402 58.100 0.016 0.000 1.099 152 Y CB 1.513 39.992 38.460 0.031 0.000 1.179 152 Y HN 1.097 nan 8.280 nan 0.000 0.442 153 D N 5.507 125.448 120.400 -0.766 0.000 2.735 153 D HA -0.318 4.322 4.640 0.000 0.000 0.235 153 D C -0.506 175.608 176.300 -0.311 0.000 1.175 153 D CA 2.119 55.681 54.000 -0.730 0.000 0.683 153 D CB -0.991 39.291 40.800 -0.863 0.000 1.008 153 D HN 0.749 nan 8.370 nan 0.000 0.416 154 Y N -2.738 117.494 120.300 -0.114 0.000 4.929 154 Y HA -0.299 4.251 4.550 0.000 0.000 0.253 154 Y C 0.379 176.276 175.900 -0.005 0.000 0.946 154 Y CA 1.032 59.103 58.100 -0.048 0.000 1.905 154 Y CB -1.516 36.909 38.460 -0.058 0.000 1.400 154 Y HN 0.365 nan 8.280 nan 0.000 0.531 155 D N 1.077 121.550 120.400 0.123 0.000 2.362 155 D HA 0.384 5.024 4.640 0.000 0.000 0.247 155 D C -2.641 173.763 176.300 0.173 0.000 1.050 155 D CA -1.608 52.482 54.000 0.150 0.000 0.839 155 D CB 1.929 42.834 40.800 0.175 0.000 1.283 155 D HN -0.189 nan 8.370 nan 0.000 0.477 156 P HA 0.010 nan 4.420 nan 0.000 0.276 156 P C 0.933 178.364 177.300 0.219 0.000 1.243 156 P CA -0.205 62.989 63.100 0.157 0.000 0.768 156 P CB 0.876 32.642 31.700 0.111 0.000 0.856 157 V N 1.755 121.838 119.914 0.282 0.000 3.605 157 V HA 0.374 4.494 4.120 0.000 0.000 0.284 157 V C 0.083 176.359 176.094 0.304 0.000 1.386 157 V CA 0.219 62.766 62.300 0.412 0.000 1.053 157 V CB 0.059 32.287 31.823 0.674 0.000 0.857 157 V HN 0.268 nan 8.190 nan 0.000 0.436 158 L N 2.604 123.940 121.223 0.189 0.000 2.555 158 L HA 0.764 5.104 4.340 0.000 0.000 0.264 158 L C -0.688 176.199 176.870 0.029 0.000 0.972 158 L CA -0.643 54.233 54.840 0.061 0.000 0.876 158 L CB 1.707 43.809 42.059 0.071 0.000 1.216 158 L HN 0.195 nan 8.230 nan 0.000 0.415 159 V N 1.860 121.782 119.914 0.012 0.000 3.103 159 V HA 0.781 4.901 4.120 0.000 0.000 0.318 159 V C -0.755 175.352 176.094 0.021 0.000 1.114 159 V CA -0.803 61.511 62.300 0.023 0.000 1.020 159 V CB 2.034 33.878 31.823 0.034 0.000 1.085 159 V HN 0.858 nan 8.190 nan 0.000 0.446 160 K N 1.306 121.729 120.400 0.038 0.000 2.615 160 K HA 0.459 4.779 4.320 0.000 0.000 0.249 160 K C -1.329 175.303 176.600 0.054 0.000 0.977 160 K CA -0.309 56.014 56.287 0.060 0.000 0.833 160 K CB 1.818 34.372 32.500 0.090 0.000 1.208 160 K HN 1.018 nan 8.250 nan 0.000 0.443 161 E N 3.876 124.106 120.200 0.051 0.000 2.325 161 E HA 0.350 4.700 4.350 0.000 0.000 0.248 161 E C 0.017 176.641 176.600 0.040 0.000 0.912 161 E CA 0.067 56.492 56.400 0.041 0.000 0.782 161 E CB 1.043 30.763 29.700 0.033 0.000 1.264 161 E HN 0.942 nan 8.360 nan 0.000 0.417 162 G N 4.619 113.440 108.800 0.035 0.000 2.509 162 G HA2 -0.313 3.647 3.960 0.000 0.000 0.259 162 G HA3 -0.313 3.647 3.960 0.000 0.000 0.259 162 G C 0.412 175.332 174.900 0.034 0.000 1.169 162 G CA 0.037 45.154 45.100 0.027 0.000 0.953 162 G HN 0.592 nan 8.290 nan 0.000 0.563 163 N N 1.260 119.981 118.700 0.034 0.000 2.322 163 N HA 0.255 4.995 4.740 0.000 0.000 0.216 163 N C 0.289 175.859 175.510 0.100 0.000 1.144 163 N CA 0.345 53.420 53.050 0.042 0.000 0.830 163 N CB -0.061 38.436 38.487 0.017 0.000 1.034 163 N HN 0.471 nan 8.380 nan 0.000 0.484 164 I N 1.163 121.791 120.570 0.098 0.000 2.412 164 I HA 0.259 4.429 4.170 0.000 0.000 0.296 164 I C -0.632 175.561 176.117 0.126 0.000 0.987 164 I CA -0.916 60.456 61.300 0.119 0.000 1.180 164 I CB 1.957 40.000 38.000 0.072 0.000 1.340 164 I HN -0.219 nan 8.210 nan 0.000 0.455 165 L N 6.918 128.236 121.223 0.158 0.000 2.372 165 L HA 0.799 5.139 4.340 0.000 0.000 0.274 165 L C -0.709 176.245 176.870 0.141 0.000 0.988 165 L CA -0.146 54.769 54.840 0.124 0.000 0.833 165 L CB 1.311 43.426 42.059 0.092 0.000 1.236 165 L HN 0.673 nan 8.230 nan 0.000 0.410 166 A N 4.347 127.200 122.820 0.055 0.000 2.371 166 A HA 0.842 5.162 4.320 0.000 0.000 0.311 166 A C -0.689 176.845 177.584 -0.083 0.000 1.068 166 A CA -0.243 51.789 52.037 -0.008 0.000 0.744 166 A CB 1.086 20.071 19.000 -0.025 0.000 1.239 166 A HN 1.074 nan 8.150 nan 0.000 0.435 167 C N 0.349 119.518 119.300 -0.219 0.000 2.889 167 C HA 0.838 5.298 4.460 0.000 0.000 0.307 167 C C 1.184 175.916 174.990 -0.430 0.000 1.251 167 C CA 0.240 59.012 59.018 -0.410 0.000 1.593 167 C CB 1.060 28.250 27.740 -0.917 0.000 2.104 167 C HN 1.163 nan 8.230 nan 0.000 0.476 168 T N -1.272 113.126 114.554 -0.261 0.000 3.107 168 T HA 0.298 4.648 4.350 0.000 0.000 0.249 168 T C 0.184 174.741 174.700 -0.238 0.000 1.096 168 T CA 0.103 62.151 62.100 -0.087 0.000 1.012 168 T CB -0.583 68.443 68.868 0.264 0.000 0.977 168 T HN 0.943 nan 8.240 nan 0.000 0.527 169 F N -0.417 119.230 119.950 -0.505 0.000 2.671 169 F HA 0.698 5.225 4.527 0.000 0.000 0.373 169 F C 0.026 175.380 175.800 -0.742 0.000 1.122 169 F CA -1.737 55.743 58.000 -0.867 0.000 1.082 169 F CB 0.690 38.879 39.000 -1.350 0.000 1.399 169 F HN -0.137 nan 8.300 nan 0.000 0.509 170 H N 1.381 120.411 119.070 -0.067 0.000 2.632 170 H HA 0.242 4.798 4.556 0.000 0.000 0.258 170 H C -2.048 173.337 175.328 0.094 0.000 1.278 170 H CA -1.843 54.170 56.048 -0.059 0.000 1.352 170 H CB 0.860 30.560 29.762 -0.103 0.000 1.418 170 H HN 0.397 nan 8.280 nan 0.000 0.513 171 P HA -0.159 nan 4.420 nan 0.000 0.220 171 P C 1.316 178.798 177.300 0.302 0.000 1.148 171 P CA 0.946 64.349 63.100 0.505 0.000 0.803 171 P CB 0.489 32.545 31.700 0.593 0.000 0.782 172 E N 0.798 121.079 120.200 0.135 0.000 2.338 172 E HA -0.114 4.236 4.350 0.000 0.000 0.197 172 E C 1.818 178.348 176.600 -0.117 0.000 1.007 172 E CA 0.707 57.036 56.400 -0.118 0.000 0.849 172 E CB -1.063 28.271 29.700 -0.611 0.000 0.774 172 E HN 0.337 nan 8.360 nan 0.000 0.506 173 L N 1.682 122.874 121.223 -0.050 0.000 2.558 173 L HA 0.074 4.414 4.340 0.000 0.000 0.225 173 L C 1.375 178.205 176.870 -0.068 0.000 1.128 173 L CA 0.763 55.556 54.840 -0.077 0.000 0.868 173 L CB -0.271 41.743 42.059 -0.075 0.000 1.006 173 L HN 0.163 nan 8.230 nan 0.000 0.454 174 T N -5.590 108.937 114.554 -0.045 0.000 2.922 174 T HA 0.238 4.588 4.350 0.000 0.000 0.281 174 T C 0.364 175.022 174.700 -0.070 0.000 1.005 174 T CA -0.726 61.324 62.100 -0.083 0.000 0.982 174 T CB 1.780 70.557 68.868 -0.151 0.000 1.158 174 T HN -0.136 nan 8.240 nan 0.000 0.566 175 D N 0.124 120.473 120.400 -0.084 0.000 2.388 175 D HA 0.140 4.780 4.640 0.000 0.000 0.221 175 D C -0.469 175.805 176.300 -0.044 0.000 1.133 175 D CA 0.002 53.968 54.000 -0.056 0.000 0.831 175 D CB 0.182 40.954 40.800 -0.047 0.000 0.962 175 D HN 0.481 nan 8.370 nan 0.000 0.502 176 D N 1.132 121.487 120.400 -0.075 0.000 2.365 176 D HA 0.108 4.748 4.640 0.000 0.000 0.237 176 D C 1.271 177.689 176.300 0.197 0.000 1.190 176 D CA -0.264 53.713 54.000 -0.039 0.000 0.867 176 D CB 0.970 41.494 40.800 -0.460 0.000 1.050 176 D HN 0.083 nan 8.370 nan 0.000 0.491 177 L N 3.426 124.756 121.223 0.177 0.000 2.599 177 L HA 0.106 4.446 4.340 0.000 0.000 0.230 177 L C 2.387 179.456 176.870 0.331 0.000 1.141 177 L CA -0.084 54.890 54.840 0.224 0.000 0.877 177 L CB 0.031 42.166 42.059 0.127 0.000 1.009 177 L HN 0.222 nan 8.230 nan 0.000 0.447 178 R N 0.622 121.339 120.500 0.362 0.000 2.113 178 R HA -0.190 4.150 4.340 0.000 0.000 0.244 178 R C 2.171 178.643 176.300 0.286 0.000 1.142 178 R CA 1.530 57.830 56.100 0.334 0.000 0.953 178 R CB -0.435 30.093 30.300 0.379 0.000 0.860 178 R HN 0.349 nan 8.270 nan 0.000 0.438 179 L N -0.776 120.616 121.223 0.282 0.000 2.275 179 L HA -0.155 4.185 4.340 0.000 0.000 0.215 179 L C 1.968 178.831 176.870 -0.011 0.000 1.119 179 L CA 1.094 55.938 54.840 0.007 0.000 0.790 179 L CB -0.319 41.642 42.059 -0.162 0.000 0.919 179 L HN 0.272 nan 8.230 nan 0.000 0.443 180 H N -0.789 118.383 119.070 0.169 0.000 2.403 180 H HA 0.003 4.559 4.556 0.000 0.000 0.298 180 H C 2.344 177.787 175.328 0.192 0.000 1.059 180 H CA 0.933 57.106 56.048 0.209 0.000 1.363 180 H CB 0.166 30.104 29.762 0.293 0.000 1.410 180 H HN 0.113 nan 8.280 nan 0.000 0.528 181 R N -0.388 120.280 120.500 0.280 0.000 2.070 181 R HA -0.184 4.156 4.340 0.000 0.000 0.233 181 R C 1.905 178.284 176.300 0.132 0.000 1.137 181 R CA 1.589 57.799 56.100 0.185 0.000 0.945 181 R CB -0.723 29.673 30.300 0.159 0.000 0.845 181 R HN 0.379 nan 8.270 nan 0.000 0.430 182 Y N 0.684 120.989 120.300 0.010 0.000 2.283 182 Y HA -0.328 4.222 4.550 -0.000 0.000 0.285 182 Y C 2.019 177.870 175.900 -0.082 0.000 1.176 182 Y CA 1.663 59.735 58.100 -0.047 0.000 1.229 182 Y CB -0.194 38.221 38.460 -0.075 0.000 0.975 182 Y HN 0.062 nan 8.280 nan 0.000 0.537 183 F N -0.199 119.700 119.950 -0.086 0.000 2.149 183 F HA -0.121 4.406 4.527 -0.000 0.000 0.294 183 F C 1.799 177.530 175.800 -0.116 0.000 1.095 183 F CA 1.411 59.293 58.000 -0.197 0.000 1.276 183 F CB -0.663 38.090 39.000 -0.412 0.000 1.023 183 F HN -0.041 nan 8.300 nan 0.000 0.480 184 L N 0.125 121.241 121.223 -0.178 0.000 2.131 184 L HA -0.186 4.154 4.340 0.000 0.000 0.210 184 L C 2.228 178.947 176.870 -0.252 0.000 1.092 184 L CA 1.493 56.194 54.840 -0.231 0.000 0.759 184 L CB -0.772 41.280 42.059 -0.012 0.000 0.903 184 L HN 0.137 nan 8.230 nan 0.000 0.435 185 E N 0.336 120.400 120.200 -0.226 0.000 2.333 185 E HA -0.164 4.186 4.350 0.000 0.000 0.198 185 E C 1.938 178.362 176.600 -0.294 0.000 1.007 185 E CA 1.021 57.278 56.400 -0.238 0.000 0.845 185 E CB -0.069 29.464 29.700 -0.279 0.000 0.766 185 E HN 0.412 nan 8.360 nan 0.000 0.507 186 M N -0.488 118.886 119.600 -0.377 0.000 2.561 186 M HA 0.097 4.577 4.480 0.000 0.000 0.238 186 M C -0.288 175.818 176.300 -0.322 0.000 1.131 186 M CA -0.081 55.011 55.300 -0.347 0.000 1.046 186 M CB 0.638 33.026 32.600 -0.354 0.000 1.532 186 M HN -0.164 nan 8.290 nan 0.000 0.497 187 V N 0.000 119.724 119.914 -0.316 0.000 2.409 187 V HA 0.000 4.120 4.120 0.000 0.000 0.244 187 V CA 0.000 62.156 62.300 -0.240 0.000 1.235 187 V CB 0.000 31.660 31.823 -0.272 0.000 1.184 187 V HN 0.000 nan 8.190 nan 0.000 0.556