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 2wt9_1_B DATA FIRST_RESID 5 DATA SEQUENCE KQPQNSALVV VDVQNGFTPG GNLAVADADT IIPTINQLAG CFENVVLTQD DATA SEQUENCE WHPDNHISFA ANHPGKQPFE TIELDYGSQV LWPKHCIQGT HDAEFHPDLN DATA SEQUENCE IPTAQLIIRK GFHAHIDSYS AFMEADHTTM TGLTGYLKER GIDTVYVVGI DATA SEQUENCE ATDFCVAWTA LDAVKQGFKT LVIEDACKGI DLNGSLEQAW QTMQQQGVVR DATA SEQUENCE IQSTDLLN 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.470 176.600 -0.216 0.000 0.988 5 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 5 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 6 Q N 3.688 123.265 119.800 -0.371 0.000 2.392 6 Q HA 0.256 4.593 4.340 -0.006 0.000 0.262 6 Q C -2.049 173.855 176.000 -0.160 0.000 1.003 6 Q CA -1.575 54.016 55.803 -0.353 0.000 0.888 6 Q CB 0.117 28.424 28.738 -0.718 0.000 1.260 6 Q HN 0.480 nan 8.270 nan 0.000 0.435 7 P HA -0.056 nan 4.420 nan 0.000 0.271 7 P C 0.536 177.850 177.300 0.024 0.000 1.233 7 P CA 0.007 63.099 63.100 -0.013 0.000 0.789 7 P CB 0.519 32.228 31.700 0.014 0.000 0.951 8 Q N 1.731 121.550 119.800 0.031 0.000 2.364 8 Q HA -0.165 4.171 4.340 -0.006 0.000 0.209 8 Q C 0.798 176.843 176.000 0.074 0.000 0.977 8 Q CA 1.512 57.343 55.803 0.046 0.000 0.885 8 Q CB -0.982 27.774 28.738 0.030 0.000 0.941 8 Q HN 0.552 nan 8.270 nan 0.000 0.464 9 N N 0.162 118.915 118.700 0.088 0.000 2.336 9 N HA 0.036 4.772 4.740 -0.006 0.000 0.189 9 N C -0.386 175.228 175.510 0.174 0.000 1.113 9 N CA -0.098 53.022 53.050 0.116 0.000 0.858 9 N CB 0.440 38.989 38.487 0.103 0.000 0.970 9 N HN -0.083 nan 8.380 nan 0.000 0.471 10 S N 0.081 115.899 115.700 0.197 0.000 2.501 10 S HA 0.765 5.231 4.470 -0.006 0.000 0.301 10 S C -0.589 174.208 174.600 0.328 0.000 1.096 10 S CA -0.700 57.687 58.200 0.312 0.000 1.063 10 S CB 1.949 65.370 63.200 0.368 0.000 1.042 10 S HN 0.489 nan 8.310 nan 0.000 0.494 11 A N 1.876 124.887 122.820 0.318 0.000 2.435 11 A HA 0.800 5.117 4.320 -0.006 0.000 0.304 11 A C -1.449 176.097 177.584 -0.064 0.000 1.064 11 A CA -0.633 51.499 52.037 0.158 0.000 0.727 11 A CB 1.050 20.106 19.000 0.093 0.000 1.284 11 A HN 0.649 nan 8.150 nan 0.000 0.415 12 L N 2.257 123.202 121.223 -0.463 0.000 2.282 12 L HA 0.661 4.998 4.340 -0.006 0.000 0.288 12 L C -0.902 175.800 176.870 -0.281 0.000 1.033 12 L CA -0.171 54.260 54.840 -0.682 0.000 0.807 12 L CB 1.565 42.956 42.059 -1.113 0.000 1.209 12 L HN 0.396 nan 8.230 nan 0.000 0.423 13 V N 6.234 126.044 119.914 -0.173 0.000 2.334 13 V HA 0.372 4.488 4.120 -0.006 0.000 0.281 13 V C -0.312 175.722 176.094 -0.100 0.000 1.016 13 V CA -0.692 61.536 62.300 -0.120 0.000 0.832 13 V CB 1.553 33.323 31.823 -0.087 0.000 0.999 13 V HN 0.494 nan 8.190 nan 0.000 0.439 14 V N 6.286 126.139 119.914 -0.102 0.000 2.318 14 V HA 0.279 4.396 4.120 -0.006 0.000 0.271 14 V C 0.130 176.208 176.094 -0.026 0.000 1.030 14 V CA -0.461 61.797 62.300 -0.071 0.000 0.844 14 V CB 1.556 33.325 31.823 -0.091 0.000 1.015 14 V HN 0.613 nan 8.190 nan 0.000 0.460 15 V N 5.052 124.957 119.914 -0.015 0.000 2.368 15 V HA 0.261 4.378 4.120 -0.006 0.000 0.266 15 V C 0.361 176.471 176.094 0.028 0.000 1.045 15 V CA -0.342 61.954 62.300 -0.007 0.000 0.899 15 V CB 0.652 32.456 31.823 -0.031 0.000 1.006 15 V HN 1.010 nan 8.190 nan 0.000 0.470 16 D N 2.958 123.410 120.400 0.088 0.000 2.686 16 D HA -0.144 4.493 4.640 -0.006 0.000 0.235 16 D C 0.261 176.710 176.300 0.248 0.000 1.160 16 D CA 0.668 54.772 54.000 0.173 0.000 0.645 16 D CB -0.781 40.056 40.800 0.061 0.000 1.039 16 D HN 0.354 nan 8.370 nan 0.000 0.423 17 V N 0.885 120.951 119.914 0.252 0.000 2.055 17 V HA 0.029 4.146 4.120 -0.006 0.000 0.248 17 V C 0.887 177.175 176.094 0.323 0.000 1.476 17 V CA 0.391 62.836 62.300 0.242 0.000 1.417 17 V CB -0.120 31.791 31.823 0.145 0.000 1.465 17 V HN 0.146 nan 8.190 nan 0.000 0.502 18 Q N 1.259 121.217 119.800 0.263 0.000 2.348 18 Q HA 0.409 4.746 4.340 -0.006 0.000 0.271 18 Q C 0.656 176.676 176.000 0.033 0.000 1.067 18 Q CA -0.893 54.969 55.803 0.099 0.000 0.839 18 Q CB 1.436 30.153 28.738 -0.034 0.000 1.354 18 Q HN 0.296 nan 8.270 nan 0.000 0.447 19 N N 0.881 119.526 118.700 -0.092 0.000 2.132 19 N HA -0.173 4.563 4.740 -0.006 0.000 0.191 19 N C 1.544 176.973 175.510 -0.135 0.000 1.015 19 N CA 1.695 54.663 53.050 -0.137 0.000 0.864 19 N CB -0.325 37.945 38.487 -0.361 0.000 1.006 19 N HN 0.833 nan 8.380 nan 0.000 0.430 20 G N -1.031 107.590 108.800 -0.299 0.000 2.443 20 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.219 20 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.219 20 G C 0.709 175.341 174.900 -0.448 0.000 1.131 20 G CA 0.309 45.140 45.100 -0.449 0.000 0.775 20 G HN 0.266 nan 8.290 nan 0.000 0.547 21 F N 1.176 121.116 119.950 -0.017 0.000 2.653 21 F HA 0.273 4.795 4.527 -0.008 0.000 0.304 21 F C 1.185 176.986 175.800 0.001 0.000 1.092 21 F CA -0.428 57.546 58.000 -0.044 0.000 1.279 21 F CB -0.034 38.917 39.000 -0.082 0.000 1.044 21 F HN -0.022 nan 8.300 nan 0.000 0.564 22 T N -3.037 111.608 114.554 0.152 0.000 2.932 22 T HA 0.521 4.867 4.350 -0.006 0.000 0.289 22 T C -2.949 171.824 174.700 0.121 0.000 1.039 22 T CA -2.925 59.268 62.100 0.156 0.000 1.024 22 T CB 1.986 71.007 68.868 0.255 0.000 1.090 22 T HN -0.353 nan 8.240 nan 0.000 0.496 23 P HA 0.214 nan 4.420 nan 0.000 0.261 23 P C 1.160 178.512 177.300 0.087 0.000 1.173 23 P CA 1.662 64.816 63.100 0.090 0.000 0.760 23 P CB -0.012 31.740 31.700 0.086 0.000 0.783 24 G N 1.888 110.725 108.800 0.061 0.000 2.258 24 G HA2 -0.161 3.796 3.960 -0.006 0.000 0.233 24 G HA3 -0.161 3.796 3.960 -0.006 0.000 0.233 24 G C 0.641 175.565 174.900 0.041 0.000 1.006 24 G CA -0.164 44.966 45.100 0.050 0.000 0.620 24 G HN 0.880 nan 8.290 nan 0.000 0.511 25 G N -0.458 108.361 108.800 0.032 0.000 2.588 25 G HA2 0.458 4.415 3.960 -0.006 0.000 0.281 25 G HA3 0.458 4.415 3.960 -0.006 0.000 0.281 25 G C 0.687 175.580 174.900 -0.012 0.000 1.236 25 G CA 0.365 45.461 45.100 -0.007 0.000 0.969 25 G HN 0.123 nan 8.290 nan 0.000 0.504 26 N N -1.265 117.406 118.700 -0.049 0.000 2.457 26 N HA -0.014 4.722 4.740 -0.006 0.000 0.180 26 N C 0.485 175.996 175.510 0.002 0.000 1.050 26 N CA 0.390 53.422 53.050 -0.031 0.000 0.906 26 N CB 0.208 38.656 38.487 -0.066 0.000 0.968 26 N HN 0.185 nan 8.380 nan 0.000 0.445 27 L N 0.075 121.288 121.223 -0.016 0.000 2.804 27 L HA 0.474 4.811 4.340 -0.006 0.000 0.294 27 L C -0.736 176.196 176.870 0.104 0.000 1.355 27 L CA -0.800 54.076 54.840 0.060 0.000 0.749 27 L CB -0.155 41.886 42.059 -0.031 0.000 1.103 27 L HN -0.132 nan 8.230 nan 0.000 0.542 28 A N 0.774 123.646 122.820 0.086 0.000 2.492 28 A HA 0.521 4.837 4.320 -0.006 0.000 0.254 28 A C -0.172 177.468 177.584 0.093 0.000 1.091 28 A CA -0.043 52.048 52.037 0.089 0.000 0.768 28 A CB 0.149 19.191 19.000 0.070 0.000 1.028 28 A HN 0.229 nan 8.150 nan 0.000 0.498 29 V N 3.254 123.225 119.914 0.096 0.000 2.364 29 V HA 0.449 4.566 4.120 -0.006 0.000 0.272 29 V C 0.972 177.100 176.094 0.056 0.000 1.036 29 V CA -0.275 62.065 62.300 0.066 0.000 0.880 29 V CB 0.745 32.599 31.823 0.051 0.000 0.991 29 V HN 1.120 nan 8.190 nan 0.000 0.460 30 A N 3.980 126.826 122.820 0.044 0.000 2.546 30 A HA 0.284 4.601 4.320 -0.006 0.000 0.243 30 A C 1.002 178.608 177.584 0.037 0.000 1.063 30 A CA 0.416 52.477 52.037 0.039 0.000 0.757 30 A CB -0.318 18.701 19.000 0.031 0.000 0.991 30 A HN 1.056 nan 8.150 nan 0.000 0.503 31 D N 0.202 120.623 120.400 0.035 0.000 2.946 31 D HA -0.268 4.368 4.640 -0.006 0.000 0.202 31 D C 1.128 177.440 176.300 0.021 0.000 1.068 31 D CA 1.495 55.511 54.000 0.028 0.000 1.011 31 D CB -1.524 39.292 40.800 0.027 0.000 1.105 31 D HN 0.955 nan 8.370 nan 0.000 0.425 32 A N 1.029 123.865 122.820 0.027 0.000 2.070 32 A HA -0.189 4.128 4.320 -0.006 0.000 0.220 32 A C 1.868 179.438 177.584 -0.023 0.000 1.159 32 A CA 2.015 54.063 52.037 0.019 0.000 0.656 32 A CB -0.163 18.866 19.000 0.049 0.000 0.800 32 A HN 0.426 nan 8.150 nan 0.000 0.453 33 D N -0.067 120.308 120.400 -0.043 0.000 2.269 33 D HA -0.143 4.493 4.640 -0.006 0.000 0.208 33 D C 1.660 177.892 176.300 -0.114 0.000 0.963 33 D CA 1.637 55.542 54.000 -0.157 0.000 0.864 33 D CB -1.332 39.403 40.800 -0.109 0.000 0.936 33 D HN 0.475 nan 8.370 nan 0.000 0.505 34 T N -0.456 114.071 114.554 -0.045 0.000 3.035 34 T HA -0.064 4.282 4.350 -0.006 0.000 0.268 34 T C 2.161 176.847 174.700 -0.023 0.000 1.109 34 T CA 0.707 62.792 62.100 -0.025 0.000 1.119 34 T CB -0.880 67.987 68.868 -0.002 0.000 0.900 34 T HN 0.498 nan 8.240 nan 0.000 0.503 35 I N -1.670 118.884 120.570 -0.027 0.000 3.111 35 I HA 0.189 4.355 4.170 -0.006 0.000 0.272 35 I C 2.090 178.191 176.117 -0.027 0.000 1.268 35 I CA 0.404 61.696 61.300 -0.013 0.000 1.467 35 I CB -0.602 37.398 38.000 0.001 0.000 1.087 35 I HN 0.118 nan 8.210 nan 0.000 0.467 36 I N 1.967 122.500 120.570 -0.060 0.000 2.202 36 I HA -0.102 4.064 4.170 -0.006 0.000 0.242 36 I C -0.135 175.961 176.117 -0.036 0.000 1.091 36 I CA 1.410 62.670 61.300 -0.067 0.000 1.368 36 I CB -1.749 36.170 38.000 -0.134 0.000 1.058 36 I HN 0.209 nan 8.210 nan 0.000 0.410 37 P HA -0.147 nan 4.420 nan 0.000 0.215 37 P C 1.672 178.970 177.300 -0.003 0.000 1.153 37 P CA 1.679 64.772 63.100 -0.010 0.000 0.853 37 P CB -0.184 31.513 31.700 -0.005 0.000 0.788 38 T N -0.241 114.313 114.554 0.001 0.000 2.684 38 T HA -0.154 4.192 4.350 -0.006 0.000 0.267 38 T C 1.777 176.485 174.700 0.013 0.000 1.036 38 T CA 1.232 63.339 62.100 0.012 0.000 1.148 38 T CB -0.980 67.900 68.868 0.019 0.000 0.863 38 T HN 0.084 nan 8.240 nan 0.000 0.436 39 I N 1.509 122.079 120.570 0.000 0.000 2.208 39 I HA -0.213 3.953 4.170 -0.006 0.000 0.245 39 I C 2.411 178.519 176.117 -0.014 0.000 1.097 39 I CA 1.010 62.304 61.300 -0.009 0.000 1.363 39 I CB -0.435 37.550 38.000 -0.025 0.000 1.051 39 I HN 0.187 nan 8.210 nan 0.000 0.413 40 N N 0.522 119.212 118.700 -0.016 0.000 2.120 40 N HA -0.238 4.498 4.740 -0.006 0.000 0.188 40 N C 1.787 177.298 175.510 0.001 0.000 1.024 40 N CA 1.200 54.241 53.050 -0.016 0.000 0.852 40 N CB -0.360 38.119 38.487 -0.015 0.000 1.003 40 N HN 0.480 nan 8.380 nan 0.000 0.424 41 Q N 0.555 120.361 119.800 0.010 0.000 2.046 41 Q HA -0.001 4.335 4.340 -0.006 0.000 0.200 41 Q C 2.129 178.154 176.000 0.042 0.000 0.975 41 Q CA 0.782 56.596 55.803 0.019 0.000 0.836 41 Q CB -0.058 28.690 28.738 0.016 0.000 0.896 41 Q HN 0.296 nan 8.270 nan 0.000 0.428 42 L N 0.395 121.654 121.223 0.060 0.000 2.043 42 L HA -0.236 4.100 4.340 -0.006 0.000 0.212 42 L C 2.552 179.544 176.870 0.203 0.000 1.075 42 L CA 1.221 56.139 54.840 0.130 0.000 0.752 42 L CB -0.645 41.482 42.059 0.114 0.000 0.891 42 L HN 0.320 nan 8.230 nan 0.000 0.432 43 A N 0.113 122.989 122.820 0.093 0.000 2.019 43 A HA -0.111 4.206 4.320 -0.006 0.000 0.219 43 A C 2.333 179.996 177.584 0.131 0.000 1.164 43 A CA 1.530 53.620 52.037 0.089 0.000 0.644 43 A CB -1.052 17.941 19.000 -0.011 0.000 0.805 43 A HN 0.472 nan 8.150 nan 0.000 0.449 44 G N -1.477 107.370 108.800 0.079 0.000 2.509 44 G HA2 -0.147 3.809 3.960 -0.006 0.000 0.218 44 G HA3 -0.147 3.809 3.960 -0.006 0.000 0.218 44 G C 1.288 176.200 174.900 0.021 0.000 1.124 44 G CA 1.135 46.261 45.100 0.043 0.000 0.776 44 G HN 0.519 nan 8.290 nan 0.000 0.547 45 C N -0.288 119.029 119.300 0.028 0.000 2.481 45 C HA 0.349 4.806 4.460 -0.006 0.000 0.275 45 C C 0.553 175.339 174.990 -0.341 0.000 1.419 45 C CA -0.541 58.381 59.018 -0.160 0.000 1.773 45 C CB -1.154 26.428 27.740 -0.264 0.000 1.862 45 C HN 0.244 nan 8.230 nan 0.000 0.530 46 F N 0.883 120.783 119.950 -0.083 0.000 2.450 46 F HA 0.290 4.807 4.527 -0.016 0.000 0.332 46 F C 1.323 177.096 175.800 -0.046 0.000 1.093 46 F CA -0.525 57.428 58.000 -0.079 0.000 1.003 46 F CB 0.816 39.762 39.000 -0.090 0.000 1.151 46 F HN -0.016 nan 8.300 nan 0.000 0.474 47 E N 0.915 121.175 120.200 0.100 0.000 2.152 47 E HA -0.049 4.297 4.350 -0.006 0.000 0.192 47 E C -0.259 176.401 176.600 0.100 0.000 0.983 47 E CA 0.941 57.385 56.400 0.072 0.000 0.818 47 E CB -0.044 29.683 29.700 0.046 0.000 0.758 47 E HN 0.464 nan 8.360 nan 0.000 0.467 48 N N 0.555 119.347 118.700 0.153 0.000 2.399 48 N HA 0.282 5.018 4.740 -0.006 0.000 0.280 48 N C -1.020 174.534 175.510 0.074 0.000 1.008 48 N CA -0.260 52.858 53.050 0.113 0.000 0.894 48 N CB 2.776 41.331 38.487 0.114 0.000 1.273 48 N HN -0.225 nan 8.380 nan 0.000 0.486 49 V N 1.831 121.759 119.914 0.025 0.000 2.577 49 V HA 0.449 4.566 4.120 -0.006 0.000 0.303 49 V C -0.169 175.892 176.094 -0.055 0.000 1.042 49 V CA -0.780 61.488 62.300 -0.054 0.000 0.872 49 V CB 2.265 34.045 31.823 -0.071 0.000 0.998 49 V HN 0.301 nan 8.190 nan 0.000 0.423 50 V N 5.568 125.429 119.914 -0.089 0.000 2.581 50 V HA 0.604 4.720 4.120 -0.006 0.000 0.303 50 V C -0.641 175.372 176.094 -0.134 0.000 1.041 50 V CA -0.654 61.574 62.300 -0.120 0.000 0.907 50 V CB 2.020 33.756 31.823 -0.145 0.000 0.994 50 V HN 0.575 nan 8.190 nan 0.000 0.442 51 L N 3.301 124.449 121.223 -0.126 0.000 2.386 51 L HA 0.652 4.989 4.340 -0.006 0.000 0.271 51 L C 0.135 177.002 176.870 -0.004 0.000 0.993 51 L CA -0.285 54.510 54.840 -0.075 0.000 0.819 51 L CB 1.628 43.586 42.059 -0.168 0.000 1.294 51 L HN 0.821 nan 8.230 nan 0.000 0.414 52 T N 0.071 114.644 114.554 0.031 0.000 2.929 52 T HA 0.654 5.001 4.350 -0.006 0.000 0.284 52 T C -0.371 174.374 174.700 0.076 0.000 1.014 52 T CA -0.580 61.525 62.100 0.008 0.000 1.051 52 T CB 2.433 71.272 68.868 -0.049 0.000 1.028 52 T HN 0.627 nan 8.240 nan 0.000 0.485 53 Q N 1.259 121.040 119.800 -0.032 0.000 2.269 53 Q HA 0.262 4.598 4.340 -0.006 0.000 0.263 53 Q C -1.621 174.373 176.000 -0.010 0.000 0.983 53 Q CA -0.762 54.991 55.803 -0.084 0.000 0.777 53 Q CB 1.955 30.499 28.738 -0.324 0.000 1.273 53 Q HN 0.777 nan 8.270 nan 0.000 0.440 54 D N 1.788 122.217 120.400 0.048 0.000 2.443 54 D HA 0.018 4.655 4.640 -0.006 0.000 0.239 54 D C -1.123 175.178 176.300 0.001 0.000 1.136 54 D CA 0.891 54.860 54.000 -0.051 0.000 0.879 54 D CB 0.544 41.404 40.800 0.100 0.000 1.195 54 D HN 0.504 nan 8.370 nan 0.000 0.443 55 W N 5.304 126.324 121.300 -0.467 0.000 1.409 55 W HA 0.028 4.686 4.660 -0.003 0.000 0.317 55 W C -1.100 175.308 176.519 -0.185 0.000 0.947 55 W CA -0.432 56.765 57.345 -0.247 0.000 1.333 55 W CB 0.153 29.545 29.460 -0.113 0.000 1.459 55 W HN 0.434 nan 8.180 nan 0.000 0.409 56 H N 2.931 121.880 119.070 -0.202 0.000 2.548 56 H HA 0.291 4.844 4.556 -0.004 0.000 0.331 56 H C -1.855 173.337 175.328 -0.227 0.000 1.093 56 H CA -1.631 54.255 56.048 -0.270 0.000 1.367 56 H CB 1.187 30.760 29.762 -0.315 0.000 1.455 56 H HN 0.038 nan 8.280 nan 0.000 0.519 57 P HA -0.023 nan 4.420 nan 0.000 0.274 57 P C 0.496 177.809 177.300 0.022 0.000 1.237 57 P CA -0.198 62.877 63.100 -0.041 0.000 0.793 57 P CB 1.365 33.048 31.700 -0.027 0.000 0.977 58 D N 1.177 121.598 120.400 0.034 0.000 2.221 58 D HA -0.194 4.443 4.640 -0.006 0.000 0.204 58 D C 1.188 177.559 176.300 0.119 0.000 0.982 58 D CA 1.218 55.296 54.000 0.130 0.000 0.857 58 D CB -0.305 40.519 40.800 0.040 0.000 0.934 58 D HN 0.348 nan 8.370 nan 0.000 0.475 59 N N -0.256 118.431 118.700 -0.022 0.000 2.322 59 N HA -0.114 4.623 4.740 -0.006 0.000 0.216 59 N C -0.142 175.215 175.510 -0.254 0.000 1.144 59 N CA -0.114 52.878 53.050 -0.097 0.000 0.830 59 N CB -0.711 37.715 38.487 -0.103 0.000 1.034 59 N HN 0.322 nan 8.380 nan 0.000 0.484 60 H N 0.867 119.623 119.070 -0.524 0.000 2.815 60 H HA 0.055 4.608 4.556 -0.005 0.000 0.350 60 H C 1.072 176.056 175.328 -0.572 0.000 1.080 60 H CA 0.154 55.778 56.048 -0.706 0.000 1.433 60 H CB 1.374 30.404 29.762 -1.220 0.000 1.432 60 H HN 0.097 nan 8.280 nan 0.000 0.592 61 I N 3.327 123.388 120.570 -0.847 0.000 2.567 61 I HA -0.264 3.902 4.170 -0.006 0.000 0.257 61 I C 2.207 178.336 176.117 0.020 0.000 1.184 61 I CA 1.374 62.506 61.300 -0.281 0.000 1.451 61 I CB -0.024 37.870 38.000 -0.176 0.000 1.089 61 I HN 0.594 nan 8.210 nan 0.000 0.441 62 S N 0.248 115.948 115.700 -0.000 0.000 2.515 62 S HA -0.020 4.447 4.470 -0.006 0.000 0.231 62 S C 0.566 175.407 174.600 0.402 0.000 0.987 62 S CA -0.047 58.320 58.200 0.277 0.000 0.936 62 S CB -0.517 62.931 63.200 0.414 0.000 0.766 62 S HN 0.177 nan 8.310 nan 0.000 0.528 63 F N 1.830 121.895 119.950 0.191 0.000 2.420 63 F HA 0.698 5.221 4.527 -0.006 0.000 0.352 63 F C 1.473 177.359 175.800 0.144 0.000 1.108 63 F CA -1.825 56.257 58.000 0.135 0.000 1.162 63 F CB 0.288 39.311 39.000 0.037 0.000 1.118 63 F HN 0.127 nan 8.300 nan 0.000 0.510 64 A N 3.281 126.258 122.820 0.262 0.000 1.978 64 A HA -0.061 4.255 4.320 -0.006 0.000 0.220 64 A C 2.260 179.934 177.584 0.150 0.000 1.170 64 A CA 1.693 53.823 52.037 0.155 0.000 0.636 64 A CB -0.945 18.056 19.000 0.003 0.000 0.810 64 A HN 0.819 nan 8.150 nan 0.000 0.448 65 A N -0.025 122.872 122.820 0.128 0.000 2.076 65 A HA -0.158 4.159 4.320 -0.006 0.000 0.220 65 A C 1.520 179.134 177.584 0.050 0.000 1.160 65 A CA 1.563 53.644 52.037 0.073 0.000 0.653 65 A CB -0.432 18.597 19.000 0.048 0.000 0.801 65 A HN 0.536 nan 8.150 nan 0.000 0.455 66 N N -0.002 118.721 118.700 0.037 0.000 2.268 66 N HA 0.056 4.792 4.740 -0.006 0.000 0.204 66 N C -0.728 174.534 175.510 -0.413 0.000 1.124 66 N CA 0.221 53.175 53.050 -0.159 0.000 0.838 66 N CB 0.144 38.508 38.487 -0.204 0.000 0.994 66 N HN 0.535 nan 8.380 nan 0.000 0.489 67 H N 0.205 119.283 119.070 0.013 0.000 2.991 67 H HA 0.296 4.848 4.556 -0.006 0.000 0.304 67 H C -2.455 172.870 175.328 -0.005 0.000 1.040 67 H CA -1.578 54.467 56.048 -0.004 0.000 1.410 67 H CB 1.754 31.508 29.762 -0.013 0.000 1.529 67 H HN -0.138 nan 8.280 nan 0.000 0.509 68 P HA 0.007 nan 4.420 nan 0.000 0.261 68 P C 1.097 178.426 177.300 0.047 0.000 1.183 68 P CA 1.325 64.451 63.100 0.043 0.000 0.761 68 P CB 0.553 32.266 31.700 0.022 0.000 0.785 69 G N 1.532 110.351 108.800 0.033 0.000 2.175 69 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.244 69 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.244 69 G C 0.072 174.984 174.900 0.019 0.000 0.982 69 G CA -0.208 44.905 45.100 0.022 0.000 0.641 69 G HN 0.486 nan 8.290 nan 0.000 0.527 70 K N 0.274 120.693 120.400 0.031 0.000 2.208 70 K HA 0.724 5.041 4.320 -0.006 0.000 0.247 70 K C -0.101 176.502 176.600 0.005 0.000 0.953 70 K CA -0.596 55.699 56.287 0.012 0.000 0.837 70 K CB 1.579 34.087 32.500 0.012 0.000 1.131 70 K HN 0.220 nan 8.250 nan 0.000 0.431 71 Q N 0.795 120.583 119.800 -0.019 0.000 2.387 71 Q HA 0.464 4.800 4.340 -0.006 0.000 0.273 71 Q C -2.432 173.511 176.000 -0.094 0.000 1.089 71 Q CA -2.340 53.445 55.803 -0.029 0.000 0.824 71 Q CB 1.330 30.067 28.738 -0.002 0.000 1.367 71 Q HN 0.223 nan 8.270 nan 0.000 0.443 72 P HA -0.051 nan 4.420 nan 0.000 0.264 72 P C -0.523 176.547 177.300 -0.384 0.000 1.179 72 P CA 0.491 63.327 63.100 -0.440 0.000 0.763 72 P CB 0.094 31.479 31.700 -0.524 0.000 0.806 73 F N -1.428 118.397 119.950 -0.208 0.000 2.748 73 F HA -0.235 4.288 4.527 -0.006 0.000 0.370 73 F C 0.830 176.503 175.800 -0.212 0.000 0.620 73 F CA 0.797 58.632 58.000 -0.276 0.000 1.233 73 F CB -2.339 36.566 39.000 -0.157 0.000 1.708 73 F HN 0.350 nan 8.300 nan 0.000 0.298 74 E N 0.360 120.509 120.200 -0.086 0.000 2.374 74 E HA 0.460 4.807 4.350 -0.006 0.000 0.260 74 E C 0.334 176.856 176.600 -0.130 0.000 1.101 74 E CA 0.114 56.468 56.400 -0.077 0.000 0.907 74 E CB 0.764 30.427 29.700 -0.062 0.000 1.014 74 E HN 0.048 nan 8.360 nan 0.000 0.427 75 T N 1.970 116.475 114.554 -0.082 0.000 2.888 75 T HA 0.560 4.906 4.350 -0.006 0.000 0.284 75 T C -0.066 174.581 174.700 -0.089 0.000 1.017 75 T CA -0.648 61.407 62.100 -0.074 0.000 1.022 75 T CB 0.529 69.391 68.868 -0.010 0.000 1.013 75 T HN 0.400 nan 8.240 nan 0.000 0.465 76 I N -1.272 119.228 120.570 -0.117 0.000 2.934 76 I HA 0.714 4.881 4.170 -0.006 0.000 0.306 76 I C -0.833 175.209 176.117 -0.126 0.000 1.110 76 I CA -1.202 60.013 61.300 -0.143 0.000 1.019 76 I CB 2.244 40.093 38.000 -0.253 0.000 1.227 76 I HN 0.254 nan 8.210 nan 0.000 0.434 77 E N 4.085 124.215 120.200 -0.116 0.000 2.200 77 E HA 0.577 4.924 4.350 -0.006 0.000 0.283 77 E C -0.802 175.698 176.600 -0.167 0.000 1.015 77 E CA -0.375 55.960 56.400 -0.108 0.000 0.819 77 E CB 2.064 31.725 29.700 -0.066 0.000 1.081 77 E HN 0.520 nan 8.360 nan 0.000 0.397 78 L N 1.459 122.530 121.223 -0.254 0.000 2.260 78 L HA 0.293 4.630 4.340 -0.006 0.000 0.265 78 L C 1.158 177.852 176.870 -0.293 0.000 1.015 78 L CA -0.932 53.692 54.840 -0.359 0.000 0.826 78 L CB 0.823 42.459 42.059 -0.706 0.000 1.373 78 L HN 0.291 nan 8.230 nan 0.000 0.450 79 D N -0.272 119.983 120.400 -0.241 0.000 2.158 79 D HA -0.219 4.418 4.640 -0.006 0.000 0.197 79 D C 1.302 177.612 176.300 0.016 0.000 0.995 79 D CA 1.937 55.893 54.000 -0.073 0.000 0.846 79 D CB -0.047 40.758 40.800 0.008 0.000 0.941 79 D HN 0.553 nan 8.370 nan 0.000 0.456 80 Y N -1.603 118.736 120.300 0.065 0.000 2.468 80 Y HA 0.530 5.077 4.550 -0.005 0.000 0.268 80 Y C 1.010 177.020 175.900 0.183 0.000 1.177 80 Y CA -0.115 58.058 58.100 0.122 0.000 1.265 80 Y CB -0.013 38.491 38.460 0.073 0.000 1.103 80 Y HN -0.014 nan 8.280 nan 0.000 0.522 81 G N -0.132 108.718 108.800 0.083 0.000 2.352 81 G HA2 -0.080 3.876 3.960 -0.006 0.000 0.324 81 G HA3 -0.080 3.876 3.960 -0.006 0.000 0.324 81 G C -1.032 173.895 174.900 0.045 0.000 1.249 81 G CA -0.674 44.501 45.100 0.126 0.000 1.053 81 G HN 0.275 nan 8.290 nan 0.000 0.492 82 S N 0.179 115.955 115.700 0.127 0.000 2.549 82 S HA 0.473 4.940 4.470 -0.006 0.000 0.283 82 S C 0.165 174.877 174.600 0.186 0.000 1.320 82 S CA 0.505 58.772 58.200 0.112 0.000 1.058 82 S CB 1.481 64.764 63.200 0.138 0.000 0.882 82 S HN 0.859 nan 8.310 nan 0.000 0.498 83 Q N 2.761 122.617 119.800 0.092 0.000 2.303 83 Q HA 0.421 4.758 4.340 -0.006 0.000 0.267 83 Q C -1.283 174.749 176.000 0.054 0.000 1.011 83 Q CA -0.485 55.401 55.803 0.138 0.000 0.740 83 Q CB 1.090 29.852 28.738 0.040 0.000 1.250 83 Q HN 0.449 nan 8.270 nan 0.000 0.458 84 V N 5.508 125.486 119.914 0.107 0.000 2.585 84 V HA 0.162 4.279 4.120 -0.006 0.000 0.296 84 V C 0.269 176.086 176.094 -0.461 0.000 1.035 84 V CA 0.014 62.195 62.300 -0.197 0.000 1.084 84 V CB 0.335 31.963 31.823 -0.324 0.000 0.953 84 V HN 0.742 nan 8.190 nan 0.000 0.483 85 L N 4.507 125.421 121.223 -0.516 0.000 2.325 85 L HA 0.528 4.864 4.340 -0.006 0.000 0.279 85 L C -0.572 175.912 176.870 -0.643 0.000 1.054 85 L CA -0.269 54.329 54.840 -0.403 0.000 0.804 85 L CB 1.339 43.293 42.059 -0.176 0.000 1.200 85 L HN 0.613 nan 8.230 nan 0.000 0.436 86 W N 1.561 122.846 121.300 -0.025 0.000 2.820 86 W HA 0.480 5.138 4.660 -0.003 0.000 0.350 86 W C -2.201 174.229 176.519 -0.149 0.000 1.116 86 W CA -1.954 55.291 57.345 -0.167 0.000 1.146 86 W CB 0.724 30.255 29.460 0.117 0.000 1.433 86 W HN 0.197 nan 8.180 nan 0.000 0.561 87 P HA -0.021 nan 4.420 nan 0.000 0.268 87 P C -0.611 176.651 177.300 -0.062 0.000 1.208 87 P CA -0.111 62.972 63.100 -0.029 0.000 0.777 87 P CB 0.476 32.169 31.700 -0.011 0.000 0.875 88 K N 2.676 122.836 120.400 -0.400 0.000 2.484 88 K HA 0.068 4.385 4.320 -0.006 0.000 0.280 88 K C 0.535 176.797 176.600 -0.564 0.000 1.013 88 K CA 0.599 56.252 56.287 -1.057 0.000 1.029 88 K CB -0.198 31.817 32.500 -0.808 0.000 0.902 88 K HN 0.770 nan 8.250 nan 0.000 0.481 89 H N -1.211 117.454 119.070 -0.675 0.000 3.064 89 H HA 0.141 4.693 4.556 -0.006 0.000 0.352 89 H C -0.377 174.891 175.328 -0.100 0.000 1.260 89 H CA -1.035 54.847 56.048 -0.277 0.000 1.160 89 H CB 0.645 30.283 29.762 -0.208 0.000 1.879 89 H HN 0.726 nan 8.280 nan 0.000 0.544 90 C N 1.867 121.069 119.300 -0.164 0.000 4.028 90 C HA -0.187 4.269 4.460 -0.006 0.000 0.300 90 C C 1.017 175.898 174.990 -0.182 0.000 1.399 90 C CA 0.294 59.203 59.018 -0.180 0.000 2.051 90 C CB -3.266 24.395 27.740 -0.131 0.000 1.318 90 C HN 0.559 nan 8.230 nan 0.000 0.696 91 I N 0.952 121.409 120.570 -0.188 0.000 2.556 91 I HA 0.048 4.214 4.170 -0.006 0.000 0.284 91 I C 1.160 176.988 176.117 -0.482 0.000 1.114 91 I CA 0.468 61.637 61.300 -0.218 0.000 1.418 91 I CB 0.506 38.431 38.000 -0.124 0.000 1.394 91 I HN 0.405 nan 8.210 nan 0.000 0.552 92 Q N 5.289 124.629 119.800 -0.767 0.000 2.436 92 Q HA 0.011 4.347 4.340 -0.006 0.000 0.326 92 Q C 1.194 176.719 176.000 -0.792 0.000 1.079 92 Q CA 0.926 55.889 55.803 -1.399 0.000 1.049 92 Q CB -0.004 28.011 28.738 -1.206 0.000 1.047 92 Q HN 1.062 nan 8.270 nan 0.000 0.386 93 G N 2.047 110.410 108.800 -0.729 0.000 2.179 93 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.260 93 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.260 93 G C 0.299 175.126 174.900 -0.121 0.000 0.977 93 G CA 0.292 45.280 45.100 -0.187 0.000 0.641 93 G HN 0.741 nan 8.290 nan 0.000 0.533 94 T N -3.641 110.807 114.554 -0.176 0.000 2.881 94 T HA 0.568 4.914 4.350 -0.006 0.000 0.278 94 T C 1.068 175.745 174.700 -0.039 0.000 0.982 94 T CA 0.515 62.562 62.100 -0.090 0.000 0.989 94 T CB 1.686 70.487 68.868 -0.111 0.000 1.058 94 T HN 0.423 nan 8.240 nan 0.000 0.529 95 H N 0.142 119.165 119.070 -0.078 0.000 2.352 95 H HA -0.124 4.429 4.556 -0.006 0.000 0.299 95 H C 1.759 177.035 175.328 -0.087 0.000 1.097 95 H CA 2.479 58.487 56.048 -0.068 0.000 1.311 95 H CB -0.464 29.260 29.762 -0.064 0.000 1.377 95 H HN 0.843 nan 8.280 nan 0.000 0.504 96 D N -0.533 119.794 120.400 -0.120 0.000 2.182 96 D HA -0.128 4.509 4.640 -0.006 0.000 0.201 96 D C 2.032 178.181 176.300 -0.252 0.000 0.986 96 D CA 1.355 55.241 54.000 -0.190 0.000 0.847 96 D CB -0.339 40.377 40.800 -0.140 0.000 0.942 96 D HN 0.560 nan 8.370 nan 0.000 0.467 97 A N -0.153 122.545 122.820 -0.203 0.000 2.067 97 A HA 0.027 4.344 4.320 -0.006 0.000 0.217 97 A C 0.951 178.440 177.584 -0.157 0.000 1.156 97 A CA 0.285 52.238 52.037 -0.140 0.000 0.683 97 A CB -0.201 18.755 19.000 -0.074 0.000 0.808 97 A HN 0.237 nan 8.150 nan 0.000 0.455 98 E N -0.897 119.179 120.200 -0.207 0.000 2.409 98 E HA 0.275 4.621 4.350 -0.006 0.000 0.257 98 E C -0.926 175.527 176.600 -0.246 0.000 1.150 98 E CA -0.536 55.730 56.400 -0.223 0.000 0.942 98 E CB 0.252 29.853 29.700 -0.165 0.000 0.979 98 E HN 0.385 nan 8.360 nan 0.000 0.447 99 F N 1.105 121.032 119.950 -0.038 0.000 2.506 99 F HA -0.027 4.504 4.527 0.006 0.000 0.351 99 F C 1.308 177.101 175.800 -0.012 0.000 1.136 99 F CA 0.185 58.179 58.000 -0.009 0.000 1.298 99 F CB 0.155 39.152 39.000 -0.005 0.000 1.145 99 F HN 0.387 nan 8.300 nan 0.000 0.593 100 H N 5.292 124.467 119.070 0.175 0.000 2.928 100 H HA 0.027 4.578 4.556 -0.008 0.000 0.338 100 H C -1.602 173.774 175.328 0.078 0.000 1.047 100 H CA -1.239 54.857 56.048 0.081 0.000 1.435 100 H CB 1.349 31.157 29.762 0.076 0.000 1.428 100 H HN 0.267 nan 8.280 nan 0.000 0.590 101 P HA -0.082 nan 4.420 nan 0.000 0.223 101 P C 0.587 177.988 177.300 0.167 0.000 1.151 101 P CA 0.785 63.910 63.100 0.042 0.000 0.787 101 P CB 0.470 32.144 31.700 -0.045 0.000 0.788 102 D N -0.634 120.011 120.400 0.408 0.000 2.317 102 D HA -0.011 4.626 4.640 -0.006 0.000 0.211 102 D C 0.833 177.201 176.300 0.114 0.000 0.966 102 D CA 0.229 54.368 54.000 0.232 0.000 0.876 102 D CB -0.466 40.447 40.800 0.188 0.000 0.927 102 D HN 0.122 nan 8.370 nan 0.000 0.519 103 L N 1.469 122.768 121.223 0.127 0.000 2.462 103 L HA 0.141 4.477 4.340 -0.006 0.000 0.272 103 L C -0.149 176.710 176.870 -0.018 0.000 1.166 103 L CA 0.337 55.191 54.840 0.023 0.000 0.880 103 L CB 0.242 42.304 42.059 0.004 0.000 1.142 103 L HN -0.206 nan 8.230 nan 0.000 0.473 104 N N 5.584 124.257 118.700 -0.045 0.000 2.710 104 N HA 0.317 5.053 4.740 -0.006 0.000 0.244 104 N C -1.502 173.971 175.510 -0.062 0.000 1.321 104 N CA -0.245 52.777 53.050 -0.045 0.000 0.758 104 N CB 0.240 38.718 38.487 -0.016 0.000 1.284 104 N HN 0.526 nan 8.380 nan 0.000 0.530 105 I N 3.304 123.815 120.570 -0.099 0.000 2.782 105 I HA 0.310 4.476 4.170 -0.006 0.000 0.279 105 I C -1.393 174.666 176.117 -0.097 0.000 1.247 105 I CA -1.395 59.846 61.300 -0.098 0.000 1.062 105 I CB 1.676 39.598 38.000 -0.130 0.000 1.421 105 I HN 0.181 nan 8.210 nan 0.000 0.558 106 P HA -0.133 nan 4.420 nan 0.000 0.222 106 P C 1.384 178.656 177.300 -0.046 0.000 1.147 106 P CA 1.333 64.400 63.100 -0.054 0.000 0.790 106 P CB -0.089 31.591 31.700 -0.034 0.000 0.780 107 T N -3.320 111.211 114.554 -0.039 0.000 3.148 107 T HA 0.338 4.684 4.350 -0.006 0.000 0.253 107 T C 1.015 175.698 174.700 -0.030 0.000 1.134 107 T CA -0.045 62.040 62.100 -0.024 0.000 1.051 107 T CB -0.672 68.192 68.868 -0.007 0.000 0.959 107 T HN 0.132 nan 8.240 nan 0.000 0.525 108 A N 1.210 123.993 122.820 -0.061 0.000 2.531 108 A HA 0.276 4.592 4.320 -0.006 0.000 0.236 108 A C 1.027 178.582 177.584 -0.047 0.000 1.062 108 A CA -0.211 51.782 52.037 -0.075 0.000 0.760 108 A CB 0.145 19.061 19.000 -0.140 0.000 0.995 108 A HN 0.566 nan 8.150 nan 0.000 0.501 109 Q N -0.080 119.707 119.800 -0.021 0.000 2.280 109 Q HA 0.417 4.754 4.340 -0.006 0.000 0.228 109 Q C -0.675 175.328 176.000 0.005 0.000 0.857 109 Q CA 0.138 55.951 55.803 0.017 0.000 0.939 109 Q CB 0.719 29.503 28.738 0.077 0.000 1.114 109 Q HN 0.619 nan 8.270 nan 0.000 0.514 110 L N 0.235 121.422 121.223 -0.059 0.000 2.472 110 L HA 0.514 4.851 4.340 -0.006 0.000 0.260 110 L C -1.923 174.854 176.870 -0.155 0.000 0.963 110 L CA -0.543 54.207 54.840 -0.149 0.000 0.829 110 L CB 2.067 43.919 42.059 -0.345 0.000 1.348 110 L HN -0.061 nan 8.230 nan 0.000 0.408 111 I N 5.611 126.091 120.570 -0.150 0.000 2.411 111 I HA 0.428 4.594 4.170 -0.006 0.000 0.284 111 I C -0.722 175.286 176.117 -0.180 0.000 1.012 111 I CA -0.620 60.613 61.300 -0.112 0.000 1.119 111 I CB 1.540 39.517 38.000 -0.038 0.000 1.261 111 I HN 0.478 nan 8.210 nan 0.000 0.448 112 I N 3.736 124.196 120.570 -0.182 0.000 2.359 112 I HA 0.593 4.760 4.170 -0.006 0.000 0.294 112 I C -0.127 175.890 176.117 -0.167 0.000 0.987 112 I CA -0.410 60.776 61.300 -0.191 0.000 1.225 112 I CB 0.945 38.819 38.000 -0.209 0.000 1.366 112 I HN 0.428 nan 8.210 nan 0.000 0.466 113 R N 5.051 125.445 120.500 -0.176 0.000 2.540 113 R HA 0.689 5.026 4.340 -0.006 0.000 0.287 113 R C -0.626 175.759 176.300 0.142 0.000 0.980 113 R CA -0.880 55.148 56.100 -0.120 0.000 0.966 113 R CB 1.605 31.666 30.300 -0.398 0.000 1.106 113 R HN 0.785 nan 8.270 nan 0.000 0.480 114 K N -0.355 120.104 120.400 0.097 0.000 2.482 114 K HA 0.617 4.933 4.320 -0.006 0.000 0.257 114 K C -0.017 176.498 176.600 -0.142 0.000 0.969 114 K CA -0.703 55.557 56.287 -0.046 0.000 0.842 114 K CB 2.057 34.505 32.500 -0.087 0.000 1.359 114 K HN 0.568 nan 8.250 nan 0.000 0.441 115 G N 1.285 109.886 108.800 -0.331 0.000 2.132 115 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.234 115 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.234 115 G C 0.091 174.912 174.900 -0.132 0.000 0.989 115 G CA 0.368 45.334 45.100 -0.223 0.000 0.676 115 G HN 0.704 nan 8.290 nan 0.000 0.522 116 F N -0.409 119.506 119.950 -0.058 0.000 2.743 116 F HA 0.396 4.919 4.527 -0.007 0.000 0.297 116 F C 1.048 176.829 175.800 -0.031 0.000 1.131 116 F CA -0.737 57.239 58.000 -0.040 0.000 1.426 116 F CB -0.561 38.431 39.000 -0.014 0.000 1.116 116 F HN 0.320 nan 8.300 nan 0.000 0.583 117 H N 0.613 119.673 119.070 -0.017 0.000 2.878 117 H HA 0.446 4.999 4.556 -0.005 0.000 0.290 117 H C 1.400 176.733 175.328 0.010 0.000 1.065 117 H CA -0.101 55.973 56.048 0.044 0.000 1.477 117 H CB 1.511 31.248 29.762 -0.041 0.000 1.484 117 H HN 0.261 nan 8.280 nan 0.000 0.504 118 A N 3.069 125.876 122.820 -0.022 0.000 1.948 118 A HA -0.247 4.070 4.320 -0.006 0.000 0.220 118 A C 1.169 178.364 177.584 -0.648 0.000 1.177 118 A CA 1.610 53.415 52.037 -0.387 0.000 0.636 118 A CB -0.435 18.191 19.000 -0.624 0.000 0.815 118 A HN 0.864 nan 8.150 nan 0.000 0.449 119 H N -1.913 117.096 119.070 -0.102 0.000 2.520 119 H HA 0.510 5.063 4.556 -0.005 0.000 0.284 119 H C -0.640 174.696 175.328 0.013 0.000 1.037 119 H CA -0.131 55.859 56.048 -0.097 0.000 1.168 119 H CB 0.288 30.032 29.762 -0.030 0.000 1.497 119 H HN 0.359 nan 8.280 nan 0.000 0.547 120 I N 0.368 120.980 120.570 0.069 0.000 2.548 120 I HA 0.138 4.305 4.170 -0.006 0.000 0.287 120 I C -0.835 175.367 176.117 0.141 0.000 1.103 120 I CA -0.985 60.371 61.300 0.093 0.000 1.049 120 I CB 2.137 40.133 38.000 -0.007 0.000 1.232 120 I HN -0.014 nan 8.210 nan 0.000 0.429 121 D N 2.742 123.212 120.400 0.117 0.000 2.371 121 D HA 0.328 4.965 4.640 -0.006 0.000 0.242 121 D C -0.208 176.006 176.300 -0.143 0.000 1.218 121 D CA 0.312 54.369 54.000 0.094 0.000 0.945 121 D CB 1.421 42.206 40.800 -0.025 0.000 1.137 121 D HN 0.462 nan 8.370 nan 0.000 0.464 122 S N 0.845 116.437 115.700 -0.181 0.000 2.680 122 S HA 0.119 4.585 4.470 -0.006 0.000 0.140 122 S C 0.112 174.651 174.600 -0.101 0.000 1.357 122 S CA -0.537 57.571 58.200 -0.152 0.000 1.201 122 S CB -0.622 62.498 63.200 -0.134 0.000 1.547 122 S HN 0.338 nan 8.310 nan 0.000 0.411 123 Y N 1.273 121.493 120.300 -0.135 0.000 2.151 123 Y HA -0.030 4.517 4.550 -0.006 0.000 0.284 123 Y C 1.948 177.821 175.900 -0.044 0.000 1.166 123 Y CA 1.067 59.034 58.100 -0.223 0.000 1.163 123 Y CB -0.871 37.212 38.460 -0.627 0.000 0.974 123 Y HN 0.545 nan 8.280 nan 0.000 0.511 124 S N 0.351 116.210 115.700 0.265 0.000 2.548 124 S HA 0.423 4.890 4.470 -0.006 0.000 0.277 124 S C 1.247 175.929 174.600 0.136 0.000 1.315 124 S CA -0.160 58.211 58.200 0.285 0.000 1.050 124 S CB 1.056 64.505 63.200 0.414 0.000 0.918 124 S HN 0.357 nan 8.310 nan 0.000 0.497 125 A N 4.240 127.094 122.820 0.056 0.000 2.239 125 A HA 0.203 4.519 4.320 -0.006 0.000 0.209 125 A C 1.003 178.456 177.584 -0.219 0.000 1.171 125 A CA 0.681 52.634 52.037 -0.141 0.000 0.768 125 A CB -0.514 18.307 19.000 -0.298 0.000 0.790 125 A HN 0.843 nan 8.150 nan 0.000 0.478 126 F N -1.862 118.121 119.950 0.054 0.000 2.592 126 F HA 0.448 4.972 4.527 -0.005 0.000 0.280 126 F C 0.612 176.457 175.800 0.076 0.000 1.083 126 F CA 0.576 58.618 58.000 0.070 0.000 1.365 126 F CB 0.457 39.512 39.000 0.091 0.000 1.100 126 F HN 0.171 nan 8.300 nan 0.000 0.633 127 M N 0.061 119.818 119.600 0.262 0.000 2.294 127 M HA 0.286 4.763 4.480 -0.006 0.000 0.280 127 M C -1.395 174.964 176.300 0.099 0.000 1.085 127 M CA -0.424 54.972 55.300 0.161 0.000 0.969 127 M CB 1.639 34.335 32.600 0.160 0.000 1.770 127 M HN -0.125 nan 8.290 nan 0.000 0.485 128 E N 2.104 122.314 120.200 0.017 0.000 2.428 128 E HA 0.200 4.546 4.350 -0.006 0.000 0.257 128 E C 0.864 177.362 176.600 -0.170 0.000 1.197 128 E CA 0.473 56.830 56.400 -0.070 0.000 0.974 128 E CB 0.691 30.337 29.700 -0.091 0.000 0.976 128 E HN 0.825 nan 8.360 nan 0.000 0.463 129 A N 1.750 124.377 122.820 -0.321 0.000 2.172 129 A HA -0.168 4.148 4.320 -0.006 0.000 0.216 129 A C 1.345 178.312 177.584 -1.030 0.000 1.154 129 A CA 1.559 53.279 52.037 -0.528 0.000 0.701 129 A CB -0.496 18.160 19.000 -0.574 0.000 0.789 129 A HN 0.620 nan 8.150 nan 0.000 0.465 130 D N -1.695 118.249 120.400 -0.759 0.000 2.363 130 D HA -0.145 4.492 4.640 -0.006 0.000 0.226 130 D C 0.530 176.717 176.300 -0.189 0.000 1.020 130 D CA 0.707 54.455 54.000 -0.421 0.000 0.892 130 D CB -0.819 39.880 40.800 -0.168 0.000 0.900 130 D HN 0.627 nan 8.370 nan 0.000 0.531 131 H N -1.462 117.583 119.070 -0.042 0.000 3.211 131 H HA -0.195 4.358 4.556 -0.006 0.000 0.240 131 H C 0.997 176.328 175.328 0.005 0.000 1.148 131 H CA 1.553 57.596 56.048 -0.009 0.000 1.160 131 H CB -2.339 27.419 29.762 -0.006 0.000 1.232 131 H HN 0.578 nan 8.280 nan 0.000 0.321 132 T N -4.951 109.638 114.554 0.058 0.000 3.105 132 T HA 0.066 4.412 4.350 -0.006 0.000 0.257 132 T C 0.880 175.606 174.700 0.042 0.000 0.949 132 T CA 0.602 62.737 62.100 0.058 0.000 0.959 132 T CB 0.432 69.334 68.868 0.056 0.000 1.205 132 T HN 0.121 nan 8.240 nan 0.000 0.496 133 T N 5.278 119.842 114.554 0.018 0.000 2.775 133 T HA 0.392 4.739 4.350 -0.006 0.000 0.281 133 T C 0.121 174.861 174.700 0.066 0.000 0.908 133 T CA -0.250 61.870 62.100 0.033 0.000 1.123 133 T CB -0.084 68.787 68.868 0.005 0.000 0.879 133 T HN 0.209 nan 8.240 nan 0.000 0.547 134 M N 2.991 122.645 119.600 0.090 0.000 2.240 134 M HA 0.154 4.631 4.480 -0.006 0.000 0.333 134 M C 1.918 178.291 176.300 0.123 0.000 1.110 134 M CA -0.133 55.238 55.300 0.119 0.000 1.173 134 M CB 0.204 32.880 32.600 0.128 0.000 1.458 134 M HN 0.676 nan 8.290 nan 0.000 0.458 135 T N -2.731 111.898 114.554 0.125 0.000 3.057 135 T HA 0.329 4.676 4.350 -0.006 0.000 0.254 135 T C 1.221 175.983 174.700 0.103 0.000 1.094 135 T CA 0.680 62.839 62.100 0.098 0.000 1.088 135 T CB 0.157 69.050 68.868 0.042 0.000 0.934 135 T HN 0.940 nan 8.240 nan 0.000 0.497 136 G N 0.749 109.620 108.800 0.118 0.000 2.253 136 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.209 136 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.209 136 G C 0.556 175.533 174.900 0.129 0.000 0.997 136 G CA 0.204 45.374 45.100 0.117 0.000 0.640 136 G HN 0.460 nan 8.290 nan 0.000 0.496 137 L N 1.715 122.984 121.223 0.076 0.000 2.046 137 L HA 0.155 4.492 4.340 -0.006 0.000 0.208 137 L C 2.800 179.827 176.870 0.263 0.000 1.077 137 L CA 3.392 58.237 54.840 0.010 0.000 0.747 137 L CB -0.951 40.880 42.059 -0.381 0.000 0.896 137 L HN 0.290 nan 8.230 nan 0.000 0.432 138 T N -0.577 114.246 114.554 0.448 0.000 2.652 138 T HA -0.153 4.194 4.350 -0.006 0.000 0.267 138 T C 1.714 176.677 174.700 0.437 0.000 1.039 138 T CA 1.401 63.868 62.100 0.612 0.000 1.153 138 T CB -1.001 68.180 68.868 0.522 0.000 0.863 138 T HN 0.588 nan 8.240 nan 0.000 0.428 139 G N -0.045 108.934 108.800 0.299 0.000 2.469 139 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.219 139 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.219 139 G C 1.376 176.410 174.900 0.223 0.000 1.150 139 G CA 1.092 46.323 45.100 0.219 0.000 0.763 139 G HN 0.605 nan 8.290 nan 0.000 0.561 140 Y N 0.955 121.326 120.300 0.118 0.000 2.133 140 Y HA 0.001 4.545 4.550 -0.009 0.000 0.287 140 Y C 2.587 178.550 175.900 0.106 0.000 1.134 140 Y CA 1.463 59.611 58.100 0.080 0.000 1.133 140 Y CB -0.280 38.203 38.460 0.038 0.000 0.987 140 Y HN 0.102 nan 8.280 nan 0.000 0.502 141 L N 0.361 121.753 121.223 0.281 0.000 2.017 141 L HA -0.228 4.109 4.340 -0.006 0.000 0.208 141 L C 2.513 179.488 176.870 0.176 0.000 1.073 141 L CA 1.656 56.609 54.840 0.189 0.000 0.745 141 L CB -0.566 41.660 42.059 0.278 0.000 0.894 141 L HN 0.198 nan 8.230 nan 0.000 0.432 142 K N -0.080 120.478 120.400 0.263 0.000 2.057 142 K HA -0.252 4.064 4.320 -0.006 0.000 0.207 142 K C 1.988 178.625 176.600 0.063 0.000 1.049 142 K CA 1.559 57.946 56.287 0.166 0.000 0.931 142 K CB -0.152 32.426 32.500 0.130 0.000 0.714 142 K HN 0.358 nan 8.250 nan 0.000 0.440 143 E N 1.288 121.502 120.200 0.023 0.000 2.106 143 E HA -0.161 4.185 4.350 -0.006 0.000 0.192 143 E C 1.656 178.215 176.600 -0.067 0.000 0.984 143 E CA 0.888 57.274 56.400 -0.023 0.000 0.806 143 E CB 0.171 29.853 29.700 -0.031 0.000 0.750 143 E HN 0.186 nan 8.360 nan 0.000 0.458 144 R N -0.816 119.602 120.500 -0.137 0.000 2.323 144 R HA 0.038 4.374 4.340 -0.006 0.000 0.198 144 R C 1.072 177.349 176.300 -0.038 0.000 0.988 144 R CA 0.546 56.565 56.100 -0.135 0.000 1.041 144 R CB 0.247 30.387 30.300 -0.268 0.000 0.926 144 R HN 0.349 nan 8.270 nan 0.000 0.476 145 G N 1.405 110.210 108.800 0.009 0.000 2.132 145 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.234 145 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.234 145 G C 0.094 175.045 174.900 0.085 0.000 0.989 145 G CA -0.317 44.807 45.100 0.041 0.000 0.676 145 G HN 0.250 nan 8.290 nan 0.000 0.522 146 I N 1.462 122.111 120.570 0.131 0.000 2.315 146 I HA 0.356 4.522 4.170 -0.006 0.000 0.291 146 I C 0.702 177.022 176.117 0.339 0.000 1.006 146 I CA -0.237 61.182 61.300 0.199 0.000 1.265 146 I CB 1.345 39.446 38.000 0.167 0.000 1.387 146 I HN 0.226 nan 8.210 nan 0.000 0.475 147 D N 2.066 122.644 120.400 0.295 0.000 2.469 147 D HA 0.068 4.704 4.640 -0.006 0.000 0.213 147 D C 0.063 176.585 176.300 0.370 0.000 1.135 147 D CA 0.038 54.231 54.000 0.321 0.000 0.834 147 D CB 0.632 41.515 40.800 0.139 0.000 1.009 147 D HN 0.261 nan 8.370 nan 0.000 0.507 148 T N 0.233 114.983 114.554 0.327 0.000 2.879 148 T HA 0.542 4.889 4.350 -0.006 0.000 0.290 148 T C -1.017 173.833 174.700 0.249 0.000 0.993 148 T CA -0.583 61.672 62.100 0.258 0.000 0.975 148 T CB 2.464 71.481 68.868 0.249 0.000 0.981 148 T HN -0.154 nan 8.240 nan 0.000 0.439 149 V N 4.076 124.076 119.914 0.143 0.000 2.444 149 V HA 0.454 4.571 4.120 -0.006 0.000 0.294 149 V C -1.252 174.882 176.094 0.066 0.000 1.022 149 V CA -0.930 61.436 62.300 0.111 0.000 0.850 149 V CB 1.129 32.942 31.823 -0.017 0.000 0.992 149 V HN 0.860 nan 8.190 nan 0.000 0.426 150 Y N 3.255 123.568 120.300 0.023 0.000 2.330 150 Y HA 0.653 5.204 4.550 0.001 0.000 0.336 150 Y C 0.121 175.990 175.900 -0.052 0.000 1.036 150 Y CA -0.939 57.169 58.100 0.014 0.000 1.125 150 Y CB 1.980 40.453 38.460 0.020 0.000 1.194 150 Y HN 0.359 nan 8.280 nan 0.000 0.469 151 V N 4.980 124.964 119.914 0.118 0.000 2.495 151 V HA 0.627 4.744 4.120 -0.006 0.000 0.298 151 V C -0.351 175.779 176.094 0.060 0.000 1.031 151 V CA -0.800 61.537 62.300 0.060 0.000 0.871 151 V CB 1.388 33.247 31.823 0.060 0.000 0.988 151 V HN 0.627 nan 8.190 nan 0.000 0.432 152 V N 1.523 121.449 119.914 0.020 0.000 3.141 152 V HA 1.155 5.271 4.120 -0.006 0.000 0.312 152 V C 0.257 176.351 176.094 0.001 0.000 1.157 152 V CA 0.163 62.476 62.300 0.022 0.000 1.041 152 V CB 1.365 33.195 31.823 0.011 0.000 1.071 152 V HN 1.673 nan 8.190 nan 0.000 0.441 153 G N 0.860 109.663 108.800 0.005 0.000 2.358 153 G HA2 0.089 4.046 3.960 -0.006 0.000 0.198 153 G HA3 0.089 4.046 3.960 -0.006 0.000 0.198 153 G C -1.271 173.611 174.900 -0.030 0.000 1.220 153 G CA -0.229 44.867 45.100 -0.008 0.000 1.187 153 G HN 1.440 nan 8.290 nan 0.000 0.544 154 I N 0.688 121.212 120.570 -0.076 0.000 2.692 154 I HA 0.641 4.808 4.170 -0.006 0.000 0.293 154 I C 0.299 176.219 176.117 -0.328 0.000 1.200 154 I CA -0.675 60.540 61.300 -0.141 0.000 1.036 154 I CB 2.208 40.153 38.000 -0.091 0.000 1.258 154 I HN 1.116 nan 8.210 nan 0.000 0.421 155 A N 3.242 125.842 122.820 -0.368 0.000 2.310 155 A HA 0.526 4.843 4.320 -0.006 0.000 0.299 155 A C 1.088 178.599 177.584 -0.123 0.000 1.147 155 A CA -0.276 51.645 52.037 -0.193 0.000 0.818 155 A CB 0.576 19.486 19.000 -0.149 0.000 1.096 155 A HN 0.862 nan 8.150 nan 0.000 0.495 156 T N 1.264 115.763 114.554 -0.091 0.000 2.649 156 T HA -0.222 4.124 4.350 -0.006 0.000 0.268 156 T C 1.046 175.591 174.700 -0.258 0.000 1.036 156 T CA 2.360 64.362 62.100 -0.162 0.000 1.157 156 T CB -0.377 68.412 68.868 -0.131 0.000 0.861 156 T HN 0.875 nan 8.240 nan 0.000 0.445 157 D N -0.509 119.772 120.400 -0.199 0.000 2.339 157 D HA 0.153 4.790 4.640 -0.006 0.000 0.217 157 D C 0.993 176.941 176.300 -0.587 0.000 1.050 157 D CA 0.140 53.937 54.000 -0.339 0.000 0.856 157 D CB -0.249 40.373 40.800 -0.296 0.000 0.922 157 D HN 0.431 nan 8.370 nan 0.000 0.518 158 F N -0.211 119.579 119.950 -0.266 0.000 2.083 158 F HA 0.157 4.680 4.527 -0.007 0.000 0.225 158 F C 2.174 177.714 175.800 -0.434 0.000 1.146 158 F CA -0.289 57.394 58.000 -0.527 0.000 1.267 158 F CB -0.408 38.059 39.000 -0.889 0.000 1.684 158 F HN -0.077 nan 8.300 nan 0.000 0.436 159 C N 0.418 119.586 119.300 -0.220 0.000 2.450 159 C HA -0.004 4.453 4.460 -0.006 0.000 0.279 159 C C 2.691 177.674 174.990 -0.012 0.000 1.335 159 C CA 0.470 59.425 59.018 -0.105 0.000 1.749 159 C CB -0.621 27.011 27.740 -0.181 0.000 1.963 159 C HN 0.346 nan 8.230 nan 0.000 0.501 160 V N 1.405 121.281 119.914 -0.063 0.000 2.323 160 V HA -0.149 3.968 4.120 -0.006 0.000 0.244 160 V C 2.738 178.831 176.094 -0.002 0.000 1.041 160 V CA 2.199 64.478 62.300 -0.034 0.000 1.025 160 V CB -1.272 30.503 31.823 -0.080 0.000 0.656 160 V HN 0.553 nan 8.190 nan 0.000 0.451 161 A N -0.653 122.146 122.820 -0.035 0.000 1.858 161 A HA -0.236 4.081 4.320 -0.006 0.000 0.216 161 A C 1.904 179.594 177.584 0.177 0.000 1.190 161 A CA 2.082 54.113 52.037 -0.010 0.000 0.617 161 A CB -0.895 18.047 19.000 -0.095 0.000 0.827 161 A HN 0.625 nan 8.150 nan 0.000 0.443 162 W N 0.371 121.660 121.300 -0.019 0.000 2.358 162 W HA -0.071 4.585 4.660 -0.006 0.000 0.303 162 W C 2.653 179.232 176.519 0.100 0.000 1.208 162 W CA 1.576 58.961 57.345 0.067 0.000 1.274 162 W CB -1.462 28.098 29.460 0.168 0.000 1.138 162 W HN 0.262 nan 8.180 nan 0.000 0.515 163 T N 0.255 115.011 114.554 0.335 0.000 2.684 163 T HA -0.182 4.164 4.350 -0.006 0.000 0.267 163 T C 2.031 176.895 174.700 0.273 0.000 1.036 163 T CA 2.262 64.573 62.100 0.352 0.000 1.148 163 T CB -0.812 68.198 68.868 0.237 0.000 0.863 163 T HN 0.148 nan 8.240 nan 0.000 0.436 164 A N 0.920 123.829 122.820 0.149 0.000 1.902 164 A HA 0.016 4.333 4.320 -0.006 0.000 0.217 164 A C 2.306 179.899 177.584 0.014 0.000 1.181 164 A CA 1.260 53.337 52.037 0.067 0.000 0.623 164 A CB -0.810 18.207 19.000 0.028 0.000 0.818 164 A HN 0.473 nan 8.150 nan 0.000 0.443 165 L N -0.745 120.487 121.223 0.015 0.000 2.109 165 L HA -0.128 4.209 4.340 -0.006 0.000 0.207 165 L C 1.922 178.761 176.870 -0.052 0.000 1.086 165 L CA 1.142 55.963 54.840 -0.032 0.000 0.760 165 L CB -0.452 41.567 42.059 -0.067 0.000 0.910 165 L HN 0.277 nan 8.230 nan 0.000 0.437 166 D N 0.092 120.478 120.400 -0.024 0.000 2.178 166 D HA -0.115 4.521 4.640 -0.006 0.000 0.202 166 D C 2.211 178.316 176.300 -0.326 0.000 0.974 166 D CA 1.300 55.250 54.000 -0.084 0.000 0.841 166 D CB 0.076 40.919 40.800 0.072 0.000 0.953 166 D HN 0.289 nan 8.370 nan 0.000 0.478 167 A N 0.628 123.170 122.820 -0.462 0.000 1.877 167 A HA -0.140 4.176 4.320 -0.006 0.000 0.216 167 A C 2.529 180.066 177.584 -0.077 0.000 1.186 167 A CA 1.178 52.886 52.037 -0.547 0.000 0.620 167 A CB -0.789 17.996 19.000 -0.357 0.000 0.822 167 A HN 0.130 nan 8.150 nan 0.000 0.443 168 V N 0.348 120.223 119.914 -0.064 0.000 2.282 168 V HA -0.343 3.773 4.120 -0.006 0.000 0.249 168 V C 2.471 178.530 176.094 -0.060 0.000 1.057 168 V CA 2.527 64.805 62.300 -0.036 0.000 1.032 168 V CB -0.760 31.042 31.823 -0.035 0.000 0.645 168 V HN 0.569 nan 8.190 nan 0.000 0.447 169 K N -0.473 119.882 120.400 -0.075 0.000 2.103 169 K HA -0.189 4.128 4.320 -0.006 0.000 0.207 169 K C 2.063 178.614 176.600 -0.081 0.000 1.048 169 K CA 1.222 57.467 56.287 -0.070 0.000 0.930 169 K CB -0.181 32.285 32.500 -0.058 0.000 0.716 169 K HN 0.407 nan 8.250 nan 0.000 0.444 170 Q N -0.818 118.923 119.800 -0.097 0.000 2.403 170 Q HA 0.051 4.387 4.340 -0.006 0.000 0.203 170 Q C 0.984 176.800 176.000 -0.306 0.000 0.932 170 Q CA 0.841 56.570 55.803 -0.123 0.000 0.945 170 Q CB 1.233 29.959 28.738 -0.021 0.000 1.045 170 Q HN 0.586 nan 8.270 nan 0.000 0.511 171 G N 0.124 108.767 108.800 -0.263 0.000 2.184 171 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.206 171 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.206 171 G C -0.270 174.414 174.900 -0.359 0.000 0.995 171 G CA -0.581 44.330 45.100 -0.317 0.000 0.651 171 G HN 0.208 nan 8.290 nan 0.000 0.511 172 F N 1.039 120.944 119.950 -0.075 0.000 2.396 172 F HA 0.623 5.148 4.527 -0.004 0.000 0.343 172 F C 0.860 176.632 175.800 -0.045 0.000 1.104 172 F CA -0.896 57.078 58.000 -0.044 0.000 1.161 172 F CB 1.187 40.158 39.000 -0.049 0.000 1.146 172 F HN -0.048 nan 8.300 nan 0.000 0.522 173 K N 2.087 122.580 120.400 0.153 0.000 2.436 173 K HA 0.167 4.484 4.320 -0.006 0.000 0.282 173 K C -0.802 175.826 176.600 0.047 0.000 1.044 173 K CA 0.303 56.632 56.287 0.071 0.000 1.028 173 K CB -0.179 32.351 32.500 0.049 0.000 0.919 173 K HN 0.654 nan 8.250 nan 0.000 0.474 174 T N 5.687 120.239 114.554 -0.002 0.000 2.824 174 T HA 0.593 4.939 4.350 -0.006 0.000 0.282 174 T C -0.963 173.682 174.700 -0.091 0.000 0.993 174 T CA -0.780 61.296 62.100 -0.040 0.000 0.967 174 T CB 0.644 69.513 68.868 0.002 0.000 0.960 174 T HN 0.318 nan 8.240 nan 0.000 0.441 175 L N 2.399 123.516 121.223 -0.177 0.000 2.381 175 L HA 0.769 5.105 4.340 -0.006 0.000 0.268 175 L C -0.563 176.297 176.870 -0.017 0.000 0.997 175 L CA -1.039 53.713 54.840 -0.147 0.000 0.818 175 L CB 1.885 43.719 42.059 -0.376 0.000 1.310 175 L HN 0.349 nan 8.230 nan 0.000 0.416 176 V N 3.167 123.139 119.914 0.096 0.000 2.417 176 V HA 0.453 4.570 4.120 -0.006 0.000 0.291 176 V C 0.007 176.238 176.094 0.228 0.000 1.024 176 V CA -0.397 62.008 62.300 0.175 0.000 0.861 176 V CB 1.872 33.821 31.823 0.210 0.000 0.985 176 V HN 0.547 nan 8.190 nan 0.000 0.436 177 I N 3.795 124.492 120.570 0.213 0.000 2.276 177 I HA 0.232 4.399 4.170 -0.006 0.000 0.290 177 I C 1.474 177.703 176.117 0.186 0.000 1.109 177 I CA 0.008 61.426 61.300 0.196 0.000 1.229 177 I CB 0.760 38.875 38.000 0.193 0.000 1.452 177 I HN 0.815 nan 8.210 nan 0.000 0.497 178 E N 4.484 124.801 120.200 0.196 0.000 2.049 178 E HA -0.281 4.066 4.350 -0.006 0.000 0.198 178 E C 1.318 178.013 176.600 0.158 0.000 1.007 178 E CA 2.129 58.665 56.400 0.228 0.000 0.809 178 E CB 0.209 29.933 29.700 0.041 0.000 0.749 178 E HN 0.769 nan 8.360 nan 0.000 0.450 179 D N -0.297 120.158 120.400 0.092 0.000 2.378 179 D HA -0.086 4.551 4.640 -0.006 0.000 0.227 179 D C 0.832 177.173 176.300 0.069 0.000 1.012 179 D CA 0.820 54.861 54.000 0.069 0.000 0.905 179 D CB 0.190 41.016 40.800 0.043 0.000 0.895 179 D HN 0.206 nan 8.370 nan 0.000 0.532 180 A N -0.320 122.549 122.820 0.083 0.000 2.545 180 A HA 0.399 4.716 4.320 -0.006 0.000 0.277 180 A C 0.160 177.781 177.584 0.061 0.000 1.301 180 A CA -0.551 51.523 52.037 0.061 0.000 0.935 180 A CB -0.152 18.884 19.000 0.061 0.000 1.093 180 A HN 0.306 nan 8.150 nan 0.000 0.519 181 C N -0.745 118.607 119.300 0.086 0.000 2.779 181 C HA 0.857 5.313 4.460 -0.006 0.000 0.314 181 C C -0.190 174.845 174.990 0.075 0.000 1.231 181 C CA -0.854 58.210 59.018 0.077 0.000 1.652 181 C CB 1.852 29.660 27.740 0.113 0.000 2.198 181 C HN 0.504 nan 8.230 nan 0.000 0.483 182 K N 0.376 120.802 120.400 0.044 0.000 2.501 182 K HA 0.657 4.974 4.320 -0.006 0.000 0.252 182 K C -0.367 176.250 176.600 0.028 0.000 0.934 182 K CA 0.065 56.381 56.287 0.048 0.000 0.797 182 K CB 1.402 33.923 32.500 0.034 0.000 1.270 182 K HN 0.999 nan 8.250 nan 0.000 0.431 183 G N 2.780 111.611 108.800 0.053 0.000 2.461 183 G HA2 0.427 4.384 3.960 -0.006 0.000 0.329 183 G HA3 0.427 4.384 3.960 -0.006 0.000 0.329 183 G C 0.388 175.325 174.900 0.062 0.000 1.170 183 G CA -0.683 44.448 45.100 0.052 0.000 0.935 183 G HN 0.631 nan 8.290 nan 0.000 0.492 184 I N -0.793 119.836 120.570 0.098 0.000 2.810 184 I HA 0.085 4.251 4.170 -0.006 0.000 0.262 184 I C 0.513 176.697 176.117 0.111 0.000 1.131 184 I CA 0.230 61.592 61.300 0.102 0.000 1.453 184 I CB 0.065 38.145 38.000 0.134 0.000 1.161 184 I HN 0.433 nan 8.210 nan 0.000 0.444 185 D N 2.046 122.543 120.400 0.160 0.000 2.956 185 D HA -0.152 4.484 4.640 -0.006 0.000 0.240 185 D C -1.062 175.304 176.300 0.111 0.000 1.141 185 D CA 0.324 54.398 54.000 0.124 0.000 0.820 185 D CB -0.758 40.090 40.800 0.080 0.000 0.988 185 D HN -0.045 nan 8.370 nan 0.000 0.417 186 L N 2.233 123.569 121.223 0.188 0.000 2.265 186 L HA 0.378 4.714 4.340 -0.006 0.000 0.288 186 L C 1.238 178.179 176.870 0.117 0.000 1.058 186 L CA -0.174 54.744 54.840 0.130 0.000 0.809 186 L CB 0.593 42.771 42.059 0.199 0.000 1.179 186 L HN 0.296 nan 8.230 nan 0.000 0.429 187 N N 2.782 121.520 118.700 0.063 0.000 2.714 187 N HA -0.208 4.529 4.740 -0.006 0.000 0.252 187 N C 0.888 176.435 175.510 0.061 0.000 1.014 187 N CA 0.610 53.694 53.050 0.057 0.000 0.735 187 N CB -0.920 37.605 38.487 0.063 0.000 0.924 187 N HN 1.160 nan 8.380 nan 0.000 0.540 188 G N -1.301 107.534 108.800 0.058 0.000 2.147 188 G HA2 -0.357 3.599 3.960 -0.006 0.000 0.244 188 G HA3 -0.357 3.599 3.960 -0.006 0.000 0.244 188 G C 0.995 175.923 174.900 0.047 0.000 1.005 188 G CA 0.725 45.856 45.100 0.052 0.000 0.713 188 G HN 0.923 nan 8.290 nan 0.000 0.515 189 S N -1.198 114.534 115.700 0.053 0.000 2.423 189 S HA 0.094 4.560 4.470 -0.006 0.000 0.231 189 S C 2.175 176.745 174.600 -0.050 0.000 1.014 189 S CA 1.467 59.662 58.200 -0.009 0.000 0.965 189 S CB -0.009 63.176 63.200 -0.024 0.000 0.785 189 S HN 0.931 nan 8.310 nan 0.000 0.495 190 L N 1.881 123.112 121.223 0.013 0.000 2.044 190 L HA 0.177 4.514 4.340 -0.006 0.000 0.205 190 L C 2.515 179.432 176.870 0.078 0.000 1.075 190 L CA 2.002 56.849 54.840 0.011 0.000 0.747 190 L CB -0.900 41.212 42.059 0.087 0.000 0.903 190 L HN 0.242 nan 8.230 nan 0.000 0.435 191 E N -0.638 119.640 120.200 0.130 0.000 2.106 191 E HA -0.265 4.082 4.350 -0.006 0.000 0.192 191 E C 2.192 178.866 176.600 0.124 0.000 0.984 191 E CA 1.253 57.761 56.400 0.180 0.000 0.806 191 E CB -0.205 29.569 29.700 0.123 0.000 0.750 191 E HN 0.538 nan 8.360 nan 0.000 0.458 192 Q N -0.059 119.771 119.800 0.050 0.000 2.119 192 Q HA 0.014 4.351 4.340 -0.006 0.000 0.201 192 Q C 1.914 177.905 176.000 -0.015 0.000 0.972 192 Q CA 1.884 57.699 55.803 0.021 0.000 0.847 192 Q CB -0.595 28.143 28.738 0.000 0.000 0.903 192 Q HN 0.306 nan 8.270 nan 0.000 0.433 193 A N -0.793 121.971 122.820 -0.092 0.000 1.902 193 A HA -0.163 4.154 4.320 -0.006 0.000 0.217 193 A C 1.927 179.409 177.584 -0.170 0.000 1.181 193 A CA 1.353 53.273 52.037 -0.194 0.000 0.623 193 A CB -1.187 17.598 19.000 -0.358 0.000 0.818 193 A HN 0.640 nan 8.150 nan 0.000 0.443 194 W N 0.170 121.465 121.300 -0.009 0.000 2.358 194 W HA -0.167 4.488 4.660 -0.008 0.000 0.303 194 W C 2.810 179.325 176.519 -0.006 0.000 1.208 194 W CA 1.164 58.507 57.345 -0.003 0.000 1.274 194 W CB -0.114 29.347 29.460 0.000 0.000 1.138 194 W HN 0.394 nan 8.180 nan 0.000 0.515 195 Q N -0.436 119.491 119.800 0.211 0.000 2.020 195 Q HA -0.168 4.169 4.340 -0.006 0.000 0.202 195 Q C 2.000 178.043 176.000 0.071 0.000 0.982 195 Q CA 2.256 58.131 55.803 0.119 0.000 0.838 195 Q CB -1.150 27.635 28.738 0.079 0.000 0.899 195 Q HN 0.258 nan 8.270 nan 0.000 0.423 196 T N 1.746 116.318 114.554 0.030 0.000 2.720 196 T HA -0.167 4.179 4.350 -0.006 0.000 0.268 196 T C 1.972 176.674 174.700 0.003 0.000 1.037 196 T CA 1.408 63.506 62.100 -0.004 0.000 1.144 196 T CB -0.203 68.638 68.868 -0.045 0.000 0.864 196 T HN 0.215 nan 8.240 nan 0.000 0.444 197 M N 0.517 120.126 119.600 0.015 0.000 2.117 197 M HA -0.153 4.323 4.480 -0.006 0.000 0.262 197 M C 2.601 178.944 176.300 0.072 0.000 1.065 197 M CA 1.674 56.992 55.300 0.029 0.000 1.114 197 M CB -0.407 32.207 32.600 0.024 0.000 1.361 197 M HN 0.189 nan 8.290 nan 0.000 0.408 198 Q N -0.015 119.854 119.800 0.115 0.000 2.167 198 Q HA -0.164 4.173 4.340 -0.006 0.000 0.202 198 Q C 1.930 177.959 176.000 0.049 0.000 0.970 198 Q CA 1.371 57.231 55.803 0.097 0.000 0.855 198 Q CB -0.015 28.789 28.738 0.110 0.000 0.911 198 Q HN 0.507 nan 8.270 nan 0.000 0.438 199 Q N -0.510 119.312 119.800 0.036 0.000 2.170 199 Q HA -0.133 4.204 4.340 -0.006 0.000 0.203 199 Q C 1.427 177.429 176.000 0.004 0.000 0.976 199 Q CA 0.902 56.715 55.803 0.015 0.000 0.858 199 Q CB 0.224 28.966 28.738 0.007 0.000 0.907 199 Q HN 0.275 nan 8.270 nan 0.000 0.433 200 Q N -1.242 118.559 119.800 0.002 0.000 2.360 200 Q HA 0.123 4.460 4.340 -0.006 0.000 0.202 200 Q C 0.797 176.795 176.000 -0.004 0.000 0.915 200 Q CA 0.774 56.570 55.803 -0.010 0.000 0.943 200 Q CB 1.300 30.023 28.738 -0.026 0.000 1.064 200 Q HN 0.523 nan 8.270 nan 0.000 0.511 201 G N 0.329 109.135 108.800 0.009 0.000 2.157 201 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.239 201 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.239 201 G C 0.220 175.129 174.900 0.015 0.000 0.982 201 G CA 0.152 45.258 45.100 0.010 0.000 0.650 201 G HN 0.214 nan 8.290 nan 0.000 0.527 202 V N 1.209 121.139 119.914 0.027 0.000 2.540 202 V HA 0.304 4.421 4.120 -0.006 0.000 0.297 202 V C 1.229 177.359 176.094 0.060 0.000 1.024 202 V CA -0.096 62.228 62.300 0.039 0.000 1.105 202 V CB 1.475 33.331 31.823 0.056 0.000 0.938 202 V HN 0.320 nan 8.190 nan 0.000 0.482 203 V N 6.295 126.229 119.914 0.034 0.000 2.432 203 V HA 0.281 4.397 4.120 -0.006 0.000 0.271 203 V C 0.611 176.755 176.094 0.083 0.000 1.046 203 V CA -0.484 61.839 62.300 0.039 0.000 0.945 203 V CB 0.861 32.682 31.823 -0.003 0.000 0.992 203 V HN 0.841 nan 8.190 nan 0.000 0.471 204 R N 5.964 126.518 120.500 0.091 0.000 2.220 204 R HA 0.533 4.870 4.340 -0.006 0.000 0.340 204 R C -0.354 175.958 176.300 0.021 0.000 1.076 204 R CA -0.213 55.935 56.100 0.080 0.000 0.920 204 R CB 0.279 30.545 30.300 -0.057 0.000 1.062 204 R HN 0.870 nan 8.270 nan 0.000 0.469 205 I N -0.196 120.414 120.570 0.066 0.000 3.067 205 I HA 0.481 4.648 4.170 -0.006 0.000 0.312 205 I C -0.938 175.219 176.117 0.066 0.000 1.073 205 I CA -1.272 60.066 61.300 0.064 0.000 1.016 205 I CB 2.309 40.376 38.000 0.111 0.000 1.227 205 I HN 0.373 nan 8.210 nan 0.000 0.456 206 Q N 1.615 121.448 119.800 0.056 0.000 2.248 206 Q HA 0.311 4.648 4.340 -0.006 0.000 0.263 206 Q C 0.900 176.946 176.000 0.076 0.000 1.007 206 Q CA -0.329 55.506 55.803 0.053 0.000 0.877 206 Q CB 1.821 30.572 28.738 0.021 0.000 1.315 206 Q HN 0.905 nan 8.270 nan 0.000 0.454 207 S N -0.084 115.659 115.700 0.071 0.000 2.400 207 S HA -0.195 4.272 4.470 -0.006 0.000 0.232 207 S C 1.627 176.260 174.600 0.056 0.000 1.025 207 S CA 2.006 60.251 58.200 0.075 0.000 0.993 207 S CB -0.737 62.498 63.200 0.059 0.000 0.808 207 S HN 0.789 nan 8.310 nan 0.000 0.478 208 T N -0.154 114.424 114.554 0.040 0.000 2.962 208 T HA -0.059 4.287 4.350 -0.006 0.000 0.270 208 T C 1.206 175.923 174.700 0.028 0.000 1.088 208 T CA 1.148 63.264 62.100 0.027 0.000 1.127 208 T CB -0.498 68.380 68.868 0.017 0.000 0.883 208 T HN 0.293 nan 8.240 nan 0.000 0.493 209 D N 1.316 121.742 120.400 0.043 0.000 2.178 209 D HA 0.026 4.663 4.640 -0.006 0.000 0.202 209 D C 1.785 178.113 176.300 0.048 0.000 0.974 209 D CA 0.758 54.788 54.000 0.049 0.000 0.841 209 D CB -0.082 40.759 40.800 0.068 0.000 0.953 209 D HN 0.359 nan 8.370 nan 0.000 0.478 210 L N -0.236 121.019 121.223 0.052 0.000 2.202 210 L HA -0.004 4.333 4.340 -0.006 0.000 0.205 210 L C 2.019 178.874 176.870 -0.026 0.000 1.083 210 L CA 0.525 55.369 54.840 0.007 0.000 0.790 210 L CB -0.248 41.811 42.059 -0.000 0.000 0.942 210 L HN -0.032 nan 8.230 nan 0.000 0.452 211 L N -1.007 120.214 121.223 -0.004 0.000 2.313 211 L HA 0.050 4.386 4.340 -0.006 0.000 0.214 211 L C 0.433 177.294 176.870 -0.015 0.000 1.119 211 L CA 0.912 55.744 54.840 -0.012 0.000 0.809 211 L CB -0.964 41.097 42.059 0.004 0.000 0.933 211 L HN 0.328 nan 8.230 nan 0.000 0.449 212 N N 0.000 118.696 118.700 -0.007 0.000 1.763 212 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 212 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 212 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667