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 1u1g_1_D DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.560 174.600 -0.066 0.000 1.055 4 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 4 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 5 D N 1.624 121.978 120.400 -0.076 0.000 2.348 5 D HA 0.135 4.775 4.640 0.000 0.000 0.211 5 D C 1.051 177.241 176.300 -0.184 0.000 0.998 5 D CA 1.196 55.129 54.000 -0.111 0.000 0.873 5 D CB 0.387 41.137 40.800 -0.083 0.000 0.925 5 D HN 0.544 nan 8.370 nan 0.000 0.524 6 V N -3.056 116.759 119.914 -0.166 0.000 3.046 6 V HA 0.396 4.516 4.120 0.000 0.000 0.316 6 V C 0.773 176.771 176.094 -0.160 0.000 1.104 6 V CA -0.859 61.314 62.300 -0.212 0.000 1.006 6 V CB 1.340 33.100 31.823 -0.104 0.000 1.058 6 V HN -0.276 nan 8.190 nan 0.000 0.440 7 F N 0.344 120.228 119.950 -0.109 0.000 2.367 7 F HA 0.175 4.702 4.527 0.000 0.000 0.298 7 F C 1.951 177.476 175.800 -0.460 0.000 1.094 7 F CA 1.981 59.818 58.000 -0.272 0.000 1.409 7 F CB -0.563 38.256 39.000 -0.302 0.000 1.064 7 F HN 0.764 nan 8.300 nan 0.000 0.528 8 H N -2.393 116.712 119.070 0.059 0.000 2.545 8 H HA 0.253 4.809 4.556 0.000 0.000 0.251 8 H C 1.975 177.263 175.328 -0.067 0.000 0.934 8 H CA 0.270 56.303 56.048 -0.025 0.000 1.116 8 H CB -0.032 29.660 29.762 -0.118 0.000 1.439 8 H HN -0.064 nan 8.280 nan 0.000 0.445 9 L N 0.035 121.256 121.223 -0.003 0.000 2.217 9 L HA 0.112 4.452 4.340 0.000 0.000 0.211 9 L C 1.004 177.962 176.870 0.146 0.000 1.107 9 L CA 0.865 55.726 54.840 0.034 0.000 0.783 9 L CB -0.314 41.727 42.059 -0.030 0.000 0.919 9 L HN 0.571 nan 8.230 nan 0.000 0.442 10 G N 1.239 110.060 108.800 0.035 0.000 2.256 10 G HA2 -0.257 3.703 3.960 0.000 0.000 0.272 10 G HA3 -0.257 3.703 3.960 0.000 0.000 0.272 10 G C -0.328 174.621 174.900 0.083 0.000 1.076 10 G CA -0.031 45.096 45.100 0.045 0.000 0.882 10 G HN 0.232 nan 8.290 nan 0.000 0.497 11 L N -0.035 121.206 121.223 0.030 0.000 2.388 11 L HA 0.819 5.159 4.340 0.000 0.000 0.264 11 L C 0.743 177.607 176.870 -0.009 0.000 0.998 11 L CA -0.616 54.235 54.840 0.018 0.000 0.817 11 L CB 2.449 44.521 42.059 0.022 0.000 1.338 11 L HN 0.371 nan 8.230 nan 0.000 0.414 12 T N -3.260 111.288 114.554 -0.011 0.000 2.948 12 T HA 0.341 4.691 4.350 0.000 0.000 0.285 12 T C 0.721 175.409 174.700 -0.020 0.000 1.019 12 T CA -0.841 61.246 62.100 -0.021 0.000 1.013 12 T CB 1.998 70.854 68.868 -0.020 0.000 1.117 12 T HN 0.500 nan 8.240 nan 0.000 0.533 13 K N 0.144 120.530 120.400 -0.024 0.000 2.097 13 K HA -0.125 4.195 4.320 0.000 0.000 0.206 13 K C 1.910 178.499 176.600 -0.019 0.000 1.049 13 K CA 1.037 57.311 56.287 -0.021 0.000 0.933 13 K CB -0.268 32.219 32.500 -0.023 0.000 0.717 13 K HN 0.483 nan 8.250 nan 0.000 0.442 14 N N 1.581 120.270 118.700 -0.019 0.000 2.223 14 N HA -0.136 4.604 4.740 0.000 0.000 0.185 14 N C 1.124 176.623 175.510 -0.018 0.000 1.016 14 N CA 1.063 54.103 53.050 -0.018 0.000 0.863 14 N CB -0.189 38.287 38.487 -0.018 0.000 0.983 14 N HN 0.162 nan 8.380 nan 0.000 0.429 15 D N 0.389 120.778 120.400 -0.018 0.000 2.182 15 D HA -0.111 4.529 4.640 0.000 0.000 0.201 15 D C 1.881 178.170 176.300 -0.018 0.000 0.986 15 D CA 0.556 54.544 54.000 -0.020 0.000 0.847 15 D CB -0.048 40.742 40.800 -0.017 0.000 0.942 15 D HN 0.336 nan 8.370 nan 0.000 0.467 16 L N -0.366 120.848 121.223 -0.015 0.000 2.313 16 L HA -0.023 4.317 4.340 0.000 0.000 0.214 16 L C 0.784 177.645 176.870 -0.015 0.000 1.119 16 L CA 0.431 55.262 54.840 -0.014 0.000 0.809 16 L CB -0.357 41.691 42.059 -0.018 0.000 0.933 16 L HN 0.063 nan 8.230 nan 0.000 0.449 17 Q N -0.236 119.554 119.800 -0.016 0.000 2.481 17 Q HA -0.260 4.080 4.340 0.000 0.000 0.272 17 Q C 0.915 176.906 176.000 -0.016 0.000 1.157 17 Q CA 0.343 56.137 55.803 -0.015 0.000 0.935 17 Q CB -1.487 27.243 28.738 -0.013 0.000 1.338 17 Q HN 0.760 nan 8.270 nan 0.000 0.494 18 G N -2.292 106.497 108.800 -0.018 0.000 2.144 18 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 18 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 18 G C 0.171 175.056 174.900 -0.026 0.000 0.988 18 G CA 0.116 45.204 45.100 -0.020 0.000 0.659 18 G HN 1.015 nan 8.290 nan 0.000 0.522 19 A N 0.281 123.083 122.820 -0.029 0.000 2.462 19 A HA 0.675 4.995 4.320 0.000 0.000 0.243 19 A C 1.408 178.955 177.584 -0.061 0.000 1.076 19 A CA 1.597 53.609 52.037 -0.041 0.000 0.773 19 A CB 0.338 19.315 19.000 -0.038 0.000 1.010 19 A HN 1.603 nan 8.150 nan 0.000 0.493 20 T N -0.120 114.388 114.554 -0.076 0.000 3.058 20 T HA 0.412 4.762 4.350 0.000 0.000 0.278 20 T C -0.023 174.580 174.700 -0.162 0.000 0.974 20 T CA 0.010 62.048 62.100 -0.103 0.000 0.893 20 T CB -0.495 68.332 68.868 -0.069 0.000 1.138 20 T HN 0.489 nan 8.240 nan 0.000 0.529 21 L N 1.650 122.781 121.223 -0.154 0.000 2.386 21 L HA 0.871 5.211 4.340 0.000 0.000 0.271 21 L C -1.420 175.339 176.870 -0.186 0.000 0.993 21 L CA -0.901 53.827 54.840 -0.187 0.000 0.819 21 L CB 1.922 43.916 42.059 -0.109 0.000 1.294 21 L HN 0.245 nan 8.230 nan 0.000 0.414 22 A N 5.506 128.173 122.820 -0.255 0.000 2.393 22 A HA 0.717 5.037 4.320 0.000 0.000 0.306 22 A C -1.067 176.488 177.584 -0.050 0.000 1.050 22 A CA -0.513 51.436 52.037 -0.147 0.000 0.724 22 A CB 1.126 20.021 19.000 -0.176 0.000 1.248 22 A HN 0.643 nan 8.150 nan 0.000 0.424 23 I N 2.277 122.851 120.570 0.007 0.000 2.342 23 I HA 0.379 4.549 4.170 0.000 0.000 0.291 23 I C -0.133 176.031 176.117 0.079 0.000 1.010 23 I CA -0.558 60.766 61.300 0.040 0.000 1.308 23 I CB 1.770 39.783 38.000 0.022 0.000 1.400 23 I HN 0.445 nan 8.210 nan 0.000 0.488 24 V N 5.432 125.409 119.914 0.104 0.000 2.276 24 V HA 0.486 4.606 4.120 0.000 0.000 0.268 24 V C -2.506 173.640 176.094 0.086 0.000 1.032 24 V CA -1.795 60.579 62.300 0.124 0.000 0.810 24 V CB 0.217 32.153 31.823 0.188 0.000 1.060 24 V HN 0.470 nan 8.190 nan 0.000 0.446 25 P HA 0.348 nan 4.420 nan 0.000 0.277 25 P C 0.907 178.233 177.300 0.043 0.000 1.271 25 P CA 0.255 63.380 63.100 0.042 0.000 0.795 25 P CB 1.813 33.526 31.700 0.022 0.000 1.101 26 G N -0.777 108.037 108.800 0.023 0.000 2.490 26 G HA2 -0.041 3.919 3.960 0.000 0.000 0.211 26 G HA3 -0.041 3.919 3.960 0.000 0.000 0.211 26 G C 0.231 175.127 174.900 -0.007 0.000 1.159 26 G CA 0.365 45.472 45.100 0.011 0.000 0.819 26 G HN 0.475 nan 8.290 nan 0.000 0.539 27 D N 0.543 120.936 120.400 -0.011 0.000 2.295 27 D HA 0.293 4.933 4.640 0.000 0.000 0.248 27 D C -1.356 174.934 176.300 -0.015 0.000 1.154 27 D CA -2.289 51.697 54.000 -0.024 0.000 0.857 27 D CB 2.016 42.800 40.800 -0.028 0.000 1.117 27 D HN -0.056 nan 8.370 nan 0.000 0.468 28 P HA -0.094 nan 4.420 nan 0.000 0.218 28 P C 0.621 177.919 177.300 -0.003 0.000 1.148 28 P CA 0.880 63.984 63.100 0.007 0.000 0.822 28 P CB 0.340 32.038 31.700 -0.002 0.000 0.784 29 D N -1.463 118.924 120.400 -0.021 0.000 2.371 29 D HA -0.054 4.586 4.640 0.000 0.000 0.221 29 D C 1.904 178.165 176.300 -0.064 0.000 0.986 29 D CA 0.671 54.651 54.000 -0.034 0.000 0.899 29 D CB 0.217 40.998 40.800 -0.031 0.000 0.902 29 D HN 0.183 nan 8.370 nan 0.000 0.530 30 R N 0.312 120.775 120.500 -0.063 0.000 2.362 30 R HA 0.181 4.521 4.340 0.000 0.000 0.227 30 R C 2.052 178.281 176.300 -0.118 0.000 0.905 30 R CA 0.017 56.069 56.100 -0.081 0.000 1.067 30 R CB -0.967 29.302 30.300 -0.050 0.000 1.078 30 R HN 0.049 nan 8.270 nan 0.000 0.516 31 V N 0.848 120.685 119.914 -0.128 0.000 2.295 31 V HA -0.260 3.860 4.120 0.000 0.000 0.246 31 V C 2.443 178.286 176.094 -0.418 0.000 1.049 31 V CA 2.314 64.513 62.300 -0.168 0.000 1.024 31 V CB -0.234 31.560 31.823 -0.049 0.000 0.648 31 V HN 0.724 nan 8.190 nan 0.000 0.447 32 E N 0.191 120.005 120.200 -0.643 0.000 2.110 32 E HA -0.272 4.078 4.350 0.000 0.000 0.193 32 E C 2.220 178.488 176.600 -0.553 0.000 0.988 32 E CA 1.372 57.168 56.400 -1.006 0.000 0.804 32 E CB 0.004 29.183 29.700 -0.867 0.000 0.745 32 E HN 0.563 nan 8.360 nan 0.000 0.458 33 K N 0.105 120.311 120.400 -0.325 0.000 2.097 33 K HA -0.114 4.206 4.320 0.000 0.000 0.206 33 K C 2.033 178.536 176.600 -0.162 0.000 1.049 33 K CA 1.330 57.497 56.287 -0.200 0.000 0.933 33 K CB -0.052 32.368 32.500 -0.133 0.000 0.717 33 K HN 0.186 nan 8.250 nan 0.000 0.442 34 I N 0.451 120.927 120.570 -0.156 0.000 2.233 34 I HA -0.223 3.947 4.170 0.000 0.000 0.243 34 I C 2.323 178.382 176.117 -0.097 0.000 1.093 34 I CA 1.052 62.291 61.300 -0.101 0.000 1.380 34 I CB -0.282 37.677 38.000 -0.070 0.000 1.067 34 I HN 0.123 nan 8.210 nan 0.000 0.413 35 A N 0.650 123.385 122.820 -0.142 0.000 2.019 35 A HA -0.076 4.244 4.320 0.000 0.000 0.219 35 A C 2.443 179.989 177.584 -0.062 0.000 1.164 35 A CA 1.584 53.577 52.037 -0.073 0.000 0.644 35 A CB -0.693 18.280 19.000 -0.046 0.000 0.805 35 A HN 0.425 nan 8.150 nan 0.000 0.449 36 A N -0.902 121.839 122.820 -0.132 0.000 2.119 36 A HA 0.122 4.442 4.320 0.000 0.000 0.217 36 A C 1.795 179.352 177.584 -0.045 0.000 1.153 36 A CA 0.961 52.948 52.037 -0.083 0.000 0.692 36 A CB -0.278 18.651 19.000 -0.119 0.000 0.799 36 A HN 0.369 nan 8.150 nan 0.000 0.458 37 L N -0.957 120.237 121.223 -0.048 0.000 2.395 37 L HA 0.147 4.487 4.340 0.000 0.000 0.218 37 L C 1.143 178.001 176.870 -0.019 0.000 1.130 37 L CA 1.083 55.902 54.840 -0.034 0.000 0.826 37 L CB -0.999 41.037 42.059 -0.040 0.000 0.941 37 L HN 0.452 nan 8.230 nan 0.000 0.451 38 M N -1.467 118.128 119.600 -0.008 0.000 2.823 38 M HA 0.242 4.722 4.480 0.000 0.000 0.282 38 M C -0.240 176.071 176.300 0.018 0.000 1.177 38 M CA -0.779 54.524 55.300 0.005 0.000 0.871 38 M CB 0.900 33.507 32.600 0.011 0.000 1.595 38 M HN -0.156 nan 8.290 nan 0.000 0.524 39 D N 1.169 121.581 120.400 0.020 0.000 2.264 39 D HA 0.170 4.810 4.640 0.000 0.000 0.249 39 D C -0.513 175.811 176.300 0.041 0.000 1.070 39 D CA -0.053 53.962 54.000 0.025 0.000 0.912 39 D CB 0.893 41.702 40.800 0.015 0.000 1.193 39 D HN 0.433 nan 8.370 nan 0.000 0.427 40 K N 0.399 120.826 120.400 0.044 0.000 3.689 40 K HA -0.133 4.187 4.320 0.000 0.000 0.276 40 K C -2.361 174.291 176.600 0.088 0.000 0.932 40 K CA 0.031 56.350 56.287 0.053 0.000 0.758 40 K CB -1.104 31.415 32.500 0.033 0.000 1.500 40 K HN 0.351 nan 8.250 nan 0.000 0.448 41 P HA 0.261 nan 4.420 nan 0.000 0.279 41 P C -0.545 176.917 177.300 0.269 0.000 1.239 41 P CA -0.301 62.960 63.100 0.269 0.000 0.789 41 P CB 1.674 33.561 31.700 0.311 0.000 0.933 42 V N 2.764 122.782 119.914 0.173 0.000 2.969 42 V HA 0.275 4.395 4.120 0.000 0.000 0.304 42 V C -0.451 175.168 176.094 -0.791 0.000 1.192 42 V CA -1.000 61.148 62.300 -0.253 0.000 0.962 42 V CB 2.480 34.215 31.823 -0.148 0.000 1.045 42 V HN 0.491 nan 8.190 nan 0.000 0.428 43 K N 4.245 123.802 120.400 -1.405 0.000 2.270 43 K HA 0.424 4.744 4.320 0.000 0.000 0.276 43 K C 0.021 176.235 176.600 -0.644 0.000 1.023 43 K CA -0.229 55.137 56.287 -1.534 0.000 0.955 43 K CB 1.176 32.920 32.500 -1.260 0.000 0.975 43 K HN 0.717 nan 8.250 nan 0.000 0.471 44 L N 1.811 122.768 121.223 -0.444 0.000 2.519 44 L HA 0.333 4.673 4.340 0.000 0.000 0.194 44 L C 0.288 177.084 176.870 -0.122 0.000 1.072 44 L CA 0.044 54.764 54.840 -0.200 0.000 0.845 44 L CB 0.557 42.557 42.059 -0.099 0.000 1.138 44 L HN 0.701 nan 8.230 nan 0.000 0.487 45 A N -1.063 121.706 122.820 -0.085 0.000 2.608 45 A HA 0.652 4.972 4.320 0.000 0.000 0.292 45 A C -1.233 176.331 177.584 -0.033 0.000 1.066 45 A CA -0.284 51.729 52.037 -0.040 0.000 0.676 45 A CB 1.786 20.841 19.000 0.092 0.000 1.277 45 A HN -0.135 nan 8.150 nan 0.000 0.413 46 S N 0.179 115.771 115.700 -0.181 0.000 2.750 46 S HA 0.650 5.120 4.470 0.000 0.000 0.276 46 S C -1.736 172.660 174.600 -0.340 0.000 1.165 46 S CA -0.280 57.848 58.200 -0.120 0.000 1.047 46 S CB 0.204 63.372 63.200 -0.053 0.000 1.056 46 S HN 0.782 nan 8.310 nan 0.000 0.481 47 H N 3.239 122.408 119.070 0.165 0.000 2.840 47 H HA 0.630 5.186 4.556 0.000 0.000 0.340 47 H C 0.497 175.946 175.328 0.201 0.000 1.004 47 H CA -0.741 55.412 56.048 0.175 0.000 1.288 47 H CB 1.092 30.974 29.762 0.201 0.000 1.607 47 H HN 0.630 nan 8.280 nan 0.000 0.522 48 R N 0.931 121.556 120.500 0.207 0.000 3.910 48 R HA -0.225 4.115 4.340 0.000 0.000 0.415 48 R C 1.023 177.274 176.300 -0.082 0.000 0.241 48 R CA 1.596 57.734 56.100 0.063 0.000 1.327 48 R CB -0.874 29.479 30.300 0.089 0.000 1.012 48 R HN 0.883 nan 8.270 nan 0.000 0.557 49 E N 2.149 122.136 120.200 -0.355 0.000 2.502 49 E HA 0.015 4.365 4.350 0.000 0.000 0.194 49 E C 0.125 176.473 176.600 -0.420 0.000 1.062 49 E CA 0.688 56.829 56.400 -0.432 0.000 0.867 49 E CB -0.054 29.329 29.700 -0.528 0.000 0.888 49 E HN 0.353 nan 8.360 nan 0.000 0.510 50 F N 1.684 121.689 119.950 0.091 0.000 2.313 50 F HA 0.315 4.842 4.527 0.000 0.000 0.369 50 F C 0.175 176.042 175.800 0.112 0.000 1.109 50 F CA -0.676 57.388 58.000 0.107 0.000 1.132 50 F CB 1.580 40.660 39.000 0.134 0.000 1.291 50 F HN -0.319 nan 8.300 nan 0.000 0.496 51 T N 1.988 116.691 114.554 0.249 0.000 2.779 51 T HA 0.459 4.809 4.350 0.000 0.000 0.280 51 T C -0.174 174.684 174.700 0.264 0.000 0.987 51 T CA -0.570 61.664 62.100 0.224 0.000 0.966 51 T CB 1.344 70.327 68.868 0.192 0.000 0.933 51 T HN 0.400 nan 8.240 nan 0.000 0.442 52 T N 3.274 117.979 114.554 0.251 0.000 2.824 52 T HA 0.531 4.881 4.350 0.000 0.000 0.282 52 T C -1.167 173.684 174.700 0.252 0.000 0.993 52 T CA -0.618 61.623 62.100 0.235 0.000 0.967 52 T CB 0.839 69.796 68.868 0.148 0.000 0.960 52 T HN 0.462 nan 8.240 nan 0.000 0.441 53 W N 1.636 122.955 121.300 0.032 0.000 2.864 53 W HA 0.668 5.328 4.660 -0.000 0.000 0.343 53 W C 0.099 176.626 176.519 0.012 0.000 1.109 53 W CA -1.026 56.330 57.345 0.018 0.000 1.192 53 W CB 1.467 30.936 29.460 0.014 0.000 1.426 53 W HN 0.381 nan 8.180 nan 0.000 0.529 54 R N 1.610 122.220 120.500 0.182 0.000 2.711 54 R HA 0.891 5.231 4.340 0.000 0.000 0.284 54 R C -0.746 175.639 176.300 0.141 0.000 0.968 54 R CA -0.419 55.749 56.100 0.113 0.000 0.924 54 R CB 1.614 31.933 30.300 0.031 0.000 1.162 54 R HN 0.635 nan 8.270 nan 0.000 0.465 55 A N 2.284 125.163 122.820 0.099 0.000 2.533 55 A HA 0.497 4.817 4.320 0.000 0.000 0.293 55 A C -1.601 176.009 177.584 0.044 0.000 1.228 55 A CA -0.680 51.408 52.037 0.085 0.000 0.689 55 A CB 1.834 20.889 19.000 0.091 0.000 1.303 55 A HN 0.706 nan 8.150 nan 0.000 0.444 56 E N -0.549 119.671 120.200 0.034 0.000 2.248 56 E HA 0.590 4.940 4.350 0.000 0.000 0.267 56 E C -2.232 174.375 176.600 0.010 0.000 0.877 56 E CA -0.596 55.814 56.400 0.017 0.000 0.759 56 E CB 1.910 31.619 29.700 0.015 0.000 1.182 56 E HN 0.436 nan 8.360 nan 0.000 0.418 57 L N 4.503 125.727 121.223 0.002 0.000 2.406 57 L HA 0.308 4.648 4.340 0.000 0.000 0.270 57 L C -1.102 175.765 176.870 -0.006 0.000 0.982 57 L CA -0.047 54.791 54.840 -0.003 0.000 0.843 57 L CB 1.296 43.350 42.059 -0.007 0.000 1.225 57 L HN 0.660 nan 8.230 nan 0.000 0.412 58 D N 4.209 124.606 120.400 -0.005 0.000 2.751 58 D HA -0.210 4.430 4.640 0.000 0.000 0.233 58 D C 1.040 177.337 176.300 -0.005 0.000 1.149 58 D CA 1.366 55.362 54.000 -0.006 0.000 0.682 58 D CB -0.936 39.859 40.800 -0.008 0.000 1.068 58 D HN 1.185 nan 8.370 nan 0.000 0.429 59 G N -0.404 108.394 108.800 -0.003 0.000 2.143 59 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 59 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 59 G C 0.124 175.022 174.900 -0.004 0.000 0.991 59 G CA 0.634 45.732 45.100 -0.003 0.000 0.689 59 G HN 0.430 nan 8.290 nan 0.000 0.522 60 K N 0.895 121.292 120.400 -0.005 0.000 2.345 60 K HA 0.423 4.743 4.320 0.000 0.000 0.255 60 K C -2.689 173.906 176.600 -0.007 0.000 0.934 60 K CA -1.969 54.313 56.287 -0.008 0.000 0.801 60 K CB 3.103 35.596 32.500 -0.012 0.000 1.137 60 K HN 0.017 nan 8.250 nan 0.000 0.424 61 P HA 0.088 nan 4.420 nan 0.000 0.271 61 P C -0.600 176.694 177.300 -0.011 0.000 1.216 61 P CA -0.241 62.856 63.100 -0.005 0.000 0.771 61 P CB 0.829 32.524 31.700 -0.009 0.000 0.864 62 V N 4.585 124.499 119.914 -0.001 0.000 2.789 62 V HA 0.379 4.499 4.120 0.000 0.000 0.311 62 V C 0.181 176.283 176.094 0.014 0.000 1.073 62 V CA -0.803 61.493 62.300 -0.006 0.000 0.921 62 V CB 2.502 34.322 31.823 -0.004 0.000 1.009 62 V HN 0.400 nan 8.190 nan 0.000 0.426 63 I N 3.535 124.107 120.570 0.002 0.000 2.460 63 I HA 0.543 4.713 4.170 0.000 0.000 0.298 63 I C -0.328 175.820 176.117 0.052 0.000 0.989 63 I CA -0.540 60.780 61.300 0.032 0.000 1.173 63 I CB 1.960 39.965 38.000 0.008 0.000 1.338 63 I HN 0.289 nan 8.210 nan 0.000 0.456 64 V N 5.136 125.112 119.914 0.103 0.000 2.444 64 V HA 0.433 4.553 4.120 0.000 0.000 0.294 64 V C -0.480 175.702 176.094 0.147 0.000 1.022 64 V CA -0.512 61.852 62.300 0.106 0.000 0.850 64 V CB 2.049 33.925 31.823 0.089 0.000 0.992 64 V HN 0.894 nan 8.190 nan 0.000 0.426 65 C N 5.033 124.416 119.300 0.137 0.000 2.516 65 C HA 0.691 5.151 4.460 0.000 0.000 0.338 65 C C 0.464 175.559 174.990 0.176 0.000 1.132 65 C CA -0.387 58.735 59.018 0.173 0.000 1.310 65 C CB 0.999 28.842 27.740 0.172 0.000 1.898 65 C HN 1.056 nan 8.230 nan 0.000 0.452 66 S N 3.395 119.207 115.700 0.186 0.000 2.565 66 S HA 0.393 4.863 4.470 0.000 0.000 0.276 66 S C 0.915 175.650 174.600 0.225 0.000 1.326 66 S CA 0.425 58.716 58.200 0.151 0.000 1.045 66 S CB 1.385 64.640 63.200 0.091 0.000 0.918 66 S HN 1.068 nan 8.310 nan 0.000 0.505 67 T N -0.669 113.976 114.554 0.152 0.000 3.015 67 T HA 0.524 4.874 4.350 0.000 0.000 0.250 67 T C 1.201 175.923 174.700 0.037 0.000 1.057 67 T CA 0.374 62.588 62.100 0.190 0.000 1.066 67 T CB -0.895 68.050 68.868 0.130 0.000 0.959 67 T HN 1.979 nan 8.240 nan 0.000 0.488 68 G N 1.479 110.249 108.800 -0.049 0.000 2.828 68 G HA2 -0.107 3.853 3.960 0.000 0.000 0.463 68 G HA3 -0.107 3.853 3.960 0.000 0.000 0.463 68 G C -0.617 174.254 174.900 -0.049 0.000 1.394 68 G CA -0.523 44.514 45.100 -0.105 0.000 0.862 68 G HN 0.649 nan 8.290 nan 0.000 0.540 69 I N 2.121 122.657 120.570 -0.057 0.000 2.416 69 I HA 0.526 4.696 4.170 0.000 0.000 0.288 69 I C 1.108 177.212 176.117 -0.021 0.000 1.051 69 I CA 1.284 62.564 61.300 -0.033 0.000 1.375 69 I CB 0.722 38.695 38.000 -0.044 0.000 1.407 69 I HN 2.007 nan 8.210 nan 0.000 0.516 70 G N 3.833 112.631 108.800 -0.004 0.000 2.629 70 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 70 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 70 G C 0.503 175.406 174.900 0.005 0.000 1.232 70 G CA -0.492 44.609 45.100 0.001 0.000 0.803 70 G HN 0.924 nan 8.290 nan 0.000 0.638 71 G N 0.461 109.263 108.800 0.002 0.000 2.440 71 G HA2 0.058 4.018 3.960 0.000 0.000 0.218 71 G HA3 0.058 4.018 3.960 0.000 0.000 0.218 71 G C 0.153 175.057 174.900 0.007 0.000 1.154 71 G CA 2.128 47.229 45.100 0.001 0.000 0.767 71 G HN 0.690 nan 8.290 nan 0.000 0.552 72 P HA -0.130 nan 4.420 nan 0.000 0.214 72 P C 2.443 179.768 177.300 0.041 0.000 1.163 72 P CA 2.436 65.538 63.100 0.003 0.000 0.889 72 P CB -0.249 31.446 31.700 -0.009 0.000 0.790 73 S N -2.169 113.567 115.700 0.059 0.000 2.406 73 S HA -0.092 4.378 4.470 0.000 0.000 0.228 73 S C 1.904 176.634 174.600 0.217 0.000 1.020 73 S CA 1.598 59.894 58.200 0.160 0.000 0.965 73 S CB -1.894 61.346 63.200 0.067 0.000 0.798 73 S HN 0.093 nan 8.310 nan 0.000 0.488 74 T N 3.124 117.743 114.554 0.108 0.000 2.746 74 T HA -0.115 4.235 4.350 0.000 0.000 0.267 74 T C 2.336 177.045 174.700 0.016 0.000 1.039 74 T CA 1.817 63.958 62.100 0.069 0.000 1.142 74 T CB -0.709 68.166 68.868 0.013 0.000 0.866 74 T HN 0.785 nan 8.240 nan 0.000 0.444 75 S N 1.249 116.961 115.700 0.020 0.000 2.399 75 S HA -0.029 4.441 4.470 0.000 0.000 0.231 75 S C 2.077 176.696 174.600 0.032 0.000 1.022 75 S CA 0.727 58.946 58.200 0.030 0.000 0.983 75 S CB -0.746 62.548 63.200 0.156 0.000 0.803 75 S HN 0.498 nan 8.310 nan 0.000 0.480 76 I N 2.156 122.734 120.570 0.014 0.000 2.163 76 I HA -0.111 4.059 4.170 0.000 0.000 0.240 76 I C 3.131 179.166 176.117 -0.137 0.000 1.081 76 I CA 1.158 62.413 61.300 -0.074 0.000 1.353 76 I CB -0.713 37.167 38.000 -0.199 0.000 1.054 76 I HN 0.436 nan 8.210 nan 0.000 0.407 77 A N 0.398 123.137 122.820 -0.135 0.000 1.877 77 A HA -0.160 4.160 4.320 0.000 0.000 0.216 77 A C 2.417 179.988 177.584 -0.022 0.000 1.186 77 A CA 1.845 53.804 52.037 -0.130 0.000 0.620 77 A CB -1.007 18.036 19.000 0.072 0.000 0.822 77 A HN 0.244 nan 8.150 nan 0.000 0.443 78 V N 0.195 120.068 119.914 -0.068 0.000 2.343 78 V HA -0.245 3.875 4.120 0.000 0.000 0.247 78 V C 2.632 178.677 176.094 -0.082 0.000 1.051 78 V CA 2.459 64.634 62.300 -0.207 0.000 1.036 78 V CB -0.751 30.749 31.823 -0.539 0.000 0.654 78 V HN 0.771 nan 8.190 nan 0.000 0.451 79 E N 0.949 121.119 120.200 -0.049 0.000 2.051 79 E HA -0.250 4.100 4.350 0.000 0.000 0.192 79 E C 2.074 178.700 176.600 0.043 0.000 0.991 79 E CA 2.003 58.416 56.400 0.021 0.000 0.799 79 E CB -0.311 29.431 29.700 0.069 0.000 0.748 79 E HN 0.670 nan 8.360 nan 0.000 0.449 80 E N -0.299 119.914 120.200 0.022 0.000 2.152 80 E HA -0.071 4.279 4.350 0.000 0.000 0.192 80 E C 2.191 178.812 176.600 0.035 0.000 0.983 80 E CA 0.766 57.172 56.400 0.010 0.000 0.818 80 E CB -0.067 29.619 29.700 -0.023 0.000 0.758 80 E HN 0.299 nan 8.360 nan 0.000 0.467 81 L N 0.407 121.684 121.223 0.091 0.000 2.093 81 L HA -0.140 4.200 4.340 0.000 0.000 0.208 81 L C 2.514 179.476 176.870 0.153 0.000 1.085 81 L CA 0.866 55.789 54.840 0.139 0.000 0.755 81 L CB -0.332 41.884 42.059 0.262 0.000 0.904 81 L HN 0.151 nan 8.230 nan 0.000 0.435 82 A N -0.624 122.332 122.820 0.227 0.000 1.902 82 A HA -0.251 4.069 4.320 0.000 0.000 0.217 82 A C 2.191 179.824 177.584 0.083 0.000 1.181 82 A CA 1.438 53.587 52.037 0.188 0.000 0.623 82 A CB -0.449 18.663 19.000 0.187 0.000 0.818 82 A HN 0.449 nan 8.150 nan 0.000 0.443 83 Q N -0.725 119.107 119.800 0.053 0.000 2.181 83 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 83 Q C 1.639 177.640 176.000 0.001 0.000 0.980 83 Q CA 1.274 57.085 55.803 0.014 0.000 0.862 83 Q CB -0.249 28.481 28.738 -0.014 0.000 0.905 83 Q HN 0.682 nan 8.270 nan 0.000 0.429 84 L N -1.497 119.730 121.223 0.007 0.000 2.591 84 L HA 0.122 4.462 4.340 0.000 0.000 0.228 84 L C 1.138 178.003 176.870 -0.009 0.000 1.133 84 L CA 0.515 55.352 54.840 -0.006 0.000 0.880 84 L CB 0.359 42.415 42.059 -0.006 0.000 1.033 84 L HN 0.404 nan 8.230 nan 0.000 0.450 85 G N -0.477 108.322 108.800 -0.001 0.000 2.205 85 G HA2 -0.169 3.791 3.960 0.000 0.000 0.180 85 G HA3 -0.169 3.791 3.960 0.000 0.000 0.180 85 G C 0.199 175.076 174.900 -0.039 0.000 1.004 85 G CA -0.730 44.362 45.100 -0.014 0.000 0.670 85 G HN 0.043 nan 8.290 nan 0.000 0.496 86 I N 1.176 121.710 120.570 -0.060 0.000 2.556 86 I HA 0.337 4.507 4.170 0.000 0.000 0.284 86 I C 1.288 177.308 176.117 -0.162 0.000 1.114 86 I CA 0.166 61.347 61.300 -0.199 0.000 1.418 86 I CB 1.040 38.814 38.000 -0.377 0.000 1.394 86 I HN 0.088 nan 8.210 nan 0.000 0.552 87 R N 2.879 123.260 120.500 -0.199 0.000 2.453 87 R HA 0.187 4.527 4.340 0.000 0.000 0.233 87 R C -0.166 176.097 176.300 -0.063 0.000 0.895 87 R CA 0.239 56.307 56.100 -0.053 0.000 1.028 87 R CB 0.537 30.827 30.300 -0.016 0.000 1.255 87 R HN 0.523 nan 8.270 nan 0.000 0.571 88 T N 1.442 115.841 114.554 -0.258 0.000 2.841 88 T HA 0.569 4.919 4.350 0.000 0.000 0.285 88 T C -0.994 173.495 174.700 -0.352 0.000 0.991 88 T CA -0.281 61.725 62.100 -0.157 0.000 0.966 88 T CB 1.151 69.963 68.868 -0.093 0.000 0.962 88 T HN -0.162 nan 8.240 nan 0.000 0.438 89 F N 2.777 122.725 119.950 -0.003 0.000 2.477 89 F HA 0.559 5.086 4.527 0.000 0.000 0.335 89 F C -0.223 175.575 175.800 -0.002 0.000 1.130 89 F CA -1.043 56.956 58.000 -0.002 0.000 0.948 89 F CB 1.295 40.290 39.000 -0.008 0.000 1.154 89 F HN 0.225 nan 8.300 nan 0.000 0.439 90 L N 4.269 125.574 121.223 0.137 0.000 2.316 90 L HA 0.548 4.888 4.340 0.000 0.000 0.280 90 L C -0.171 176.750 176.870 0.086 0.000 1.006 90 L CA -0.750 54.142 54.840 0.085 0.000 0.836 90 L CB 1.788 43.868 42.059 0.035 0.000 1.221 90 L HN 0.558 nan 8.230 nan 0.000 0.418 91 R N 3.984 124.528 120.500 0.074 0.000 2.349 91 R HA 0.653 4.993 4.340 0.000 0.000 0.299 91 R C -1.095 175.227 176.300 0.038 0.000 1.027 91 R CA -0.239 55.896 56.100 0.058 0.000 0.958 91 R CB 1.270 31.598 30.300 0.047 0.000 1.047 91 R HN 0.653 nan 8.270 nan 0.000 0.468 92 I N 3.499 124.089 120.570 0.034 0.000 2.545 92 I HA 0.750 4.920 4.170 0.000 0.000 0.292 92 I C -0.804 175.327 176.117 0.023 0.000 1.040 92 I CA -0.388 60.926 61.300 0.024 0.000 1.068 92 I CB 2.054 40.065 38.000 0.018 0.000 1.251 92 I HN 0.856 nan 8.210 nan 0.000 0.424 93 G N 3.502 112.315 108.800 0.021 0.000 2.619 93 G HA2 0.510 4.470 3.960 0.000 0.000 0.305 93 G HA3 0.510 4.470 3.960 0.000 0.000 0.305 93 G C -1.088 173.826 174.900 0.023 0.000 1.330 93 G CA -0.250 44.862 45.100 0.021 0.000 0.789 93 G HN 0.613 nan 8.290 nan 0.000 0.487 94 T N -2.555 112.014 114.554 0.026 0.000 2.927 94 T HA 0.764 5.114 4.350 0.000 0.000 0.281 94 T C -0.158 174.566 174.700 0.040 0.000 0.998 94 T CA -0.381 61.737 62.100 0.031 0.000 1.019 94 T CB 2.024 70.910 68.868 0.031 0.000 1.061 94 T HN 1.012 nan 8.240 nan 0.000 0.518 95 T N -0.712 113.865 114.554 0.039 0.000 2.840 95 T HA 0.626 4.976 4.350 0.000 0.000 0.317 95 T C -0.728 173.992 174.700 0.034 0.000 1.401 95 T CA -0.451 61.673 62.100 0.040 0.000 1.028 95 T CB 1.311 70.194 68.868 0.025 0.000 1.317 95 T HN 1.153 nan 8.240 nan 0.000 0.495 96 G N 1.535 110.359 108.800 0.039 0.000 2.370 96 G HA2 0.661 4.621 3.960 0.000 0.000 0.317 96 G HA3 0.661 4.621 3.960 0.000 0.000 0.317 96 G C -0.109 174.800 174.900 0.015 0.000 1.162 96 G CA -0.216 44.902 45.100 0.029 0.000 0.922 96 G HN 0.959 nan 8.290 nan 0.000 0.454 97 A N 2.131 124.938 122.820 -0.022 0.000 2.340 97 A HA 0.582 4.902 4.320 0.000 0.000 0.268 97 A C 1.045 178.589 177.584 -0.067 0.000 1.100 97 A CA -0.500 51.494 52.037 -0.073 0.000 0.803 97 A CB 0.337 19.271 19.000 -0.110 0.000 1.043 97 A HN 1.271 nan 8.150 nan 0.000 0.488 98 I N -2.168 118.338 120.570 -0.108 0.000 4.154 98 I HA 0.247 4.417 4.170 0.000 0.000 0.334 98 I C -0.139 175.925 176.117 -0.088 0.000 1.371 98 I CA -0.285 60.969 61.300 -0.075 0.000 1.110 98 I CB 0.214 38.156 38.000 -0.096 0.000 1.085 98 I HN 0.333 nan 8.210 nan 0.000 0.398 99 Q N 2.019 121.723 119.800 -0.160 0.000 2.256 99 Q HA 0.379 4.719 4.340 0.000 0.000 0.257 99 Q C -1.944 173.927 176.000 -0.215 0.000 0.936 99 Q CA -1.878 53.808 55.803 -0.196 0.000 0.903 99 Q CB 1.952 30.479 28.738 -0.352 0.000 1.263 99 Q HN -0.012 nan 8.270 nan 0.000 0.440 100 P HA -0.161 nan 4.420 nan 0.000 0.218 100 P C 0.759 178.033 177.300 -0.044 0.000 1.149 100 P CA 1.506 64.580 63.100 -0.043 0.000 0.817 100 P CB 0.118 31.832 31.700 0.023 0.000 0.785 101 H N -2.191 116.845 119.070 -0.056 0.000 2.548 101 H HA 0.174 4.730 4.556 0.000 0.000 0.268 101 H C 0.603 175.880 175.328 -0.083 0.000 0.975 101 H CA -0.082 55.937 56.048 -0.049 0.000 1.195 101 H CB -1.044 28.697 29.762 -0.035 0.000 1.397 101 H HN 0.049 nan 8.280 nan 0.000 0.572 102 I N 2.718 122.955 120.570 -0.555 0.000 2.352 102 I HA 0.085 4.255 4.170 0.000 0.000 0.290 102 I C -0.259 175.767 176.117 -0.152 0.000 1.036 102 I CA -0.438 60.605 61.300 -0.429 0.000 1.336 102 I CB 0.563 38.203 38.000 -0.600 0.000 1.407 102 I HN 0.319 nan 8.210 nan 0.000 0.497 103 N N 5.103 123.787 118.700 -0.026 0.000 2.477 103 N HA 0.345 5.085 4.740 0.000 0.000 0.284 103 N C -0.515 174.994 175.510 -0.003 0.000 1.182 103 N CA -0.640 52.407 53.050 -0.006 0.000 0.949 103 N CB 1.858 40.357 38.487 0.020 0.000 1.204 103 N HN 0.153 nan 8.380 nan 0.000 0.526 104 V N 0.754 120.663 119.914 -0.008 0.000 2.599 104 V HA 0.242 4.362 4.120 0.000 0.000 0.300 104 V C 1.485 177.570 176.094 -0.015 0.000 1.034 104 V CA 1.424 63.719 62.300 -0.009 0.000 1.115 104 V CB 0.125 31.944 31.823 -0.007 0.000 0.934 104 V HN 1.060 nan 8.190 nan 0.000 0.485 105 G N 3.779 112.567 108.800 -0.020 0.000 2.213 105 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 105 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 105 G C -0.056 174.815 174.900 -0.050 0.000 0.992 105 G CA -0.023 45.045 45.100 -0.053 0.000 0.632 105 G HN 0.664 nan 8.290 nan 0.000 0.511 106 D N 0.258 120.661 120.400 0.005 0.000 2.357 106 D HA 0.496 5.136 4.640 0.000 0.000 0.242 106 D C 0.540 176.874 176.300 0.057 0.000 1.153 106 D CA 0.098 54.128 54.000 0.050 0.000 0.918 106 D CB 1.703 42.604 40.800 0.169 0.000 1.181 106 D HN 0.216 nan 8.370 nan 0.000 0.435 107 V N 2.105 122.054 119.914 0.059 0.000 2.435 107 V HA 0.399 4.519 4.120 0.000 0.000 0.290 107 V C 0.002 176.141 176.094 0.075 0.000 1.030 107 V CA -0.739 61.597 62.300 0.060 0.000 0.881 107 V CB 1.281 33.139 31.823 0.058 0.000 0.983 107 V HN 0.270 nan 8.190 nan 0.000 0.445 108 L N 5.003 126.267 121.223 0.068 0.000 2.341 108 L HA 0.700 5.040 4.340 0.000 0.000 0.278 108 L C -0.782 176.112 176.870 0.040 0.000 1.005 108 L CA -0.859 54.024 54.840 0.071 0.000 0.818 108 L CB 1.998 44.092 42.059 0.058 0.000 1.259 108 L HN 0.317 nan 8.230 nan 0.000 0.418 109 V N 1.219 121.155 119.914 0.037 0.000 2.417 109 V HA 0.350 4.470 4.120 0.000 0.000 0.291 109 V C 0.198 176.304 176.094 0.019 0.000 1.024 109 V CA -0.433 61.879 62.300 0.019 0.000 0.861 109 V CB 1.697 33.525 31.823 0.007 0.000 0.985 109 V HN 0.751 nan 8.190 nan 0.000 0.436 110 T N 3.295 117.855 114.554 0.011 0.000 2.743 110 T HA 0.224 4.574 4.350 0.000 0.000 0.293 110 T C 1.322 176.027 174.700 0.009 0.000 0.945 110 T CA 0.211 62.315 62.100 0.005 0.000 1.030 110 T CB 1.256 70.123 68.868 -0.003 0.000 0.912 110 T HN 0.977 nan 8.240 nan 0.000 0.483 111 T N 0.757 115.318 114.554 0.012 0.000 2.937 111 T HA 0.477 4.827 4.350 0.000 0.000 0.260 111 T C 0.727 175.436 174.700 0.015 0.000 1.051 111 T CA 0.288 62.401 62.100 0.021 0.000 1.141 111 T CB 0.165 69.050 68.868 0.029 0.000 0.879 111 T HN 0.755 nan 8.240 nan 0.000 0.459 112 A N -0.053 122.767 122.820 -0.001 0.000 2.601 112 A HA 0.676 4.996 4.320 0.000 0.000 0.291 112 A C -1.041 176.525 177.584 -0.031 0.000 1.075 112 A CA -0.835 51.196 52.037 -0.010 0.000 0.671 112 A CB 1.275 20.267 19.000 -0.014 0.000 1.277 112 A HN 0.206 nan 8.150 nan 0.000 0.417 113 S N -0.285 115.395 115.700 -0.034 0.000 2.536 113 S HA 0.600 5.070 4.470 0.000 0.000 0.298 113 S C -0.378 174.171 174.600 -0.086 0.000 1.083 113 S CA -0.546 57.617 58.200 -0.063 0.000 0.995 113 S CB 1.688 64.863 63.200 -0.043 0.000 1.058 113 S HN 0.897 nan 8.310 nan 0.000 0.488 114 V N 3.282 123.096 119.914 -0.167 0.000 2.470 114 V HA 0.199 4.319 4.120 0.000 0.000 0.276 114 V C 0.554 176.569 176.094 -0.131 0.000 1.040 114 V CA -0.072 62.092 62.300 -0.226 0.000 1.008 114 V CB -0.048 31.445 31.823 -0.550 0.000 0.990 114 V HN 0.697 nan 8.190 nan 0.000 0.477 115 R N 5.386 125.860 120.500 -0.042 0.000 2.608 115 R HA 0.326 4.666 4.340 0.000 0.000 0.277 115 R C -0.029 176.319 176.300 0.080 0.000 1.341 115 R CA -0.118 56.000 56.100 0.030 0.000 1.199 115 R CB 0.039 30.379 30.300 0.066 0.000 1.156 115 R HN 0.672 nan 8.270 nan 0.000 0.558 116 L N 2.246 123.524 121.223 0.091 0.000 2.912 116 L HA 0.164 4.504 4.340 0.000 0.000 0.240 116 L C 0.200 177.169 176.870 0.165 0.000 1.262 116 L CA -0.308 54.656 54.840 0.207 0.000 1.058 116 L CB -0.685 41.546 42.059 0.286 0.000 1.383 116 L HN 0.510 nan 8.230 nan 0.000 0.512 117 D N -1.273 119.196 120.400 0.115 0.000 2.497 117 D HA 0.318 4.958 4.640 0.000 0.000 0.243 117 D C 0.690 177.040 176.300 0.083 0.000 1.039 117 D CA -0.366 53.682 54.000 0.081 0.000 1.052 117 D CB 1.988 42.819 40.800 0.051 0.000 1.344 117 D HN -0.062 nan 8.370 nan 0.000 0.553 118 G N -0.876 107.953 108.800 0.049 0.000 2.651 118 G HA2 0.204 4.164 3.960 0.000 0.000 0.207 118 G HA3 0.204 4.164 3.960 0.000 0.000 0.207 118 G C 1.330 176.216 174.900 -0.023 0.000 1.131 118 G CA 0.621 45.746 45.100 0.041 0.000 0.816 118 G HN 0.619 nan 8.290 nan 0.000 0.534 119 A N 1.757 124.523 122.820 -0.091 0.000 1.972 119 A HA -0.029 4.291 4.320 0.000 0.000 0.219 119 A C 2.681 180.333 177.584 0.113 0.000 1.169 119 A CA 2.470 54.412 52.037 -0.159 0.000 0.635 119 A CB -0.697 18.271 19.000 -0.052 0.000 0.810 119 A HN 0.722 nan 8.150 nan 0.000 0.446 120 S N 0.243 116.034 115.700 0.152 0.000 2.399 120 S HA -0.118 4.352 4.470 0.000 0.000 0.231 120 S C 1.726 176.477 174.600 0.252 0.000 1.022 120 S CA 1.471 59.803 58.200 0.221 0.000 0.983 120 S CB -0.777 62.501 63.200 0.130 0.000 0.803 120 S HN 0.456 nan 8.310 nan 0.000 0.480 121 L N 0.785 122.136 121.223 0.214 0.000 2.362 121 L HA -0.019 4.321 4.340 0.000 0.000 0.219 121 L C 2.331 179.314 176.870 0.187 0.000 1.134 121 L CA 1.124 56.081 54.840 0.195 0.000 0.807 121 L CB -0.729 41.441 42.059 0.185 0.000 0.927 121 L HN 0.504 nan 8.230 nan 0.000 0.447 122 H N -1.875 117.166 119.070 -0.048 0.000 2.547 122 H HA 0.029 4.585 4.556 0.000 0.000 0.266 122 H C 1.256 176.271 175.328 -0.522 0.000 0.988 122 H CA 0.505 56.384 56.048 -0.282 0.000 1.147 122 H CB 0.422 29.954 29.762 -0.382 0.000 1.365 122 H HN 0.350 nan 8.280 nan 0.000 0.589 123 F N -0.318 119.660 119.950 0.048 0.000 2.699 123 F HA 0.428 4.955 4.527 0.000 0.000 0.295 123 F C 0.833 176.555 175.800 -0.131 0.000 1.052 123 F CA -0.029 57.942 58.000 -0.049 0.000 1.239 123 F CB 1.032 39.989 39.000 -0.072 0.000 1.018 123 F HN -0.044 nan 8.300 nan 0.000 0.627 124 A N 0.432 123.285 122.820 0.055 0.000 2.574 124 A HA 0.635 4.955 4.320 0.000 0.000 0.297 124 A C -2.797 174.812 177.584 0.040 0.000 1.062 124 A CA -1.440 50.555 52.037 -0.070 0.000 0.686 124 A CB 0.670 19.447 19.000 -0.372 0.000 1.285 124 A HN -0.176 nan 8.150 nan 0.000 0.403 125 P HA 0.122 nan 4.420 nan 0.000 0.270 125 P C 0.876 178.258 177.300 0.137 0.000 1.223 125 P CA -0.305 62.847 63.100 0.087 0.000 0.785 125 P CB 0.676 32.423 31.700 0.077 0.000 0.923 126 L N 1.670 122.962 121.223 0.115 0.000 2.129 126 L HA -0.207 4.133 4.340 0.000 0.000 0.212 126 L C 2.286 179.235 176.870 0.132 0.000 1.087 126 L CA 1.864 56.777 54.840 0.122 0.000 0.757 126 L CB -1.213 40.905 42.059 0.097 0.000 0.896 126 L HN 0.468 nan 8.230 nan 0.000 0.434 127 E N -1.081 119.195 120.200 0.127 0.000 2.338 127 E HA -0.254 4.096 4.350 0.000 0.000 0.197 127 E C 0.781 177.456 176.600 0.126 0.000 1.007 127 E CA 0.162 56.627 56.400 0.107 0.000 0.849 127 E CB -0.738 29.014 29.700 0.088 0.000 0.774 127 E HN 0.410 nan 8.360 nan 0.000 0.506 128 F N 4.296 124.268 119.950 0.038 0.000 2.495 128 F HA 0.196 4.723 4.527 0.000 0.000 0.365 128 F C -1.981 173.838 175.800 0.031 0.000 1.090 128 F CA -2.586 55.435 58.000 0.035 0.000 1.235 128 F CB 0.658 39.685 39.000 0.044 0.000 1.119 128 F HN -0.152 nan 8.300 nan 0.000 0.562 129 P HA 0.148 nan 4.420 nan 0.000 0.281 129 P C -1.196 176.101 177.300 -0.005 0.000 1.252 129 P CA -0.382 62.620 63.100 -0.164 0.000 0.778 129 P CB 1.206 32.748 31.700 -0.263 0.000 0.895 130 A N 4.044 126.903 122.820 0.066 0.000 3.063 130 A HA 0.256 4.576 4.320 0.000 0.000 0.263 130 A C 0.277 177.885 177.584 0.040 0.000 1.736 130 A CA -0.326 51.765 52.037 0.091 0.000 1.408 130 A CB -0.924 18.113 19.000 0.062 0.000 1.108 130 A HN 0.469 nan 8.150 nan 0.000 0.621 131 V N 1.686 121.622 119.914 0.037 0.000 2.539 131 V HA 0.692 4.812 4.120 0.000 0.000 0.292 131 V C 0.648 176.769 176.094 0.045 0.000 1.045 131 V CA -0.186 62.125 62.300 0.018 0.000 0.945 131 V CB 1.406 33.216 31.823 -0.021 0.000 0.993 131 V HN 0.886 nan 8.190 nan 0.000 0.464 132 A N 4.207 127.052 122.820 0.042 0.000 2.332 132 A HA 0.413 4.733 4.320 0.000 0.000 0.258 132 A C 0.020 177.648 177.584 0.075 0.000 1.087 132 A CA -0.265 51.802 52.037 0.050 0.000 0.802 132 A CB 0.222 19.244 19.000 0.037 0.000 1.042 132 A HN 1.024 nan 8.150 nan 0.000 0.489 133 D N 0.052 120.499 120.400 0.078 0.000 2.424 133 D HA 0.107 4.747 4.640 0.000 0.000 0.244 133 D C 0.683 177.054 176.300 0.119 0.000 1.134 133 D CA 0.019 54.082 54.000 0.104 0.000 0.881 133 D CB 0.168 41.021 40.800 0.088 0.000 1.191 133 D HN 0.404 nan 8.370 nan 0.000 0.445 134 F N 2.716 122.675 119.950 0.016 0.000 2.134 134 F HA -0.097 4.430 4.527 0.000 0.000 0.299 134 F C 1.827 177.634 175.800 0.011 0.000 1.097 134 F CA 1.338 59.344 58.000 0.010 0.000 1.264 134 F CB 0.166 39.170 39.000 0.007 0.000 1.001 134 F HN 0.528 nan 8.300 nan 0.000 0.479 135 E N -0.610 119.565 120.200 -0.041 0.000 2.106 135 E HA -0.200 4.150 4.350 0.000 0.000 0.192 135 E C 2.318 178.836 176.600 -0.137 0.000 0.984 135 E CA 1.339 57.661 56.400 -0.130 0.000 0.806 135 E CB -0.382 29.324 29.700 0.009 0.000 0.750 135 E HN 0.447 nan 8.360 nan 0.000 0.458 136 C N 0.368 119.628 119.300 -0.067 0.000 2.446 136 C HA -0.084 4.376 4.460 0.000 0.000 0.277 136 C C 2.853 177.796 174.990 -0.079 0.000 1.275 136 C CA 1.025 60.014 59.018 -0.049 0.000 1.727 136 C CB -0.843 26.898 27.740 0.001 0.000 2.010 136 C HN 0.497 nan 8.230 nan 0.000 0.486 137 T N 0.540 115.033 114.554 -0.101 0.000 2.746 137 T HA -0.157 4.193 4.350 0.000 0.000 0.267 137 T C 1.809 176.407 174.700 -0.170 0.000 1.039 137 T CA 2.126 64.162 62.100 -0.107 0.000 1.142 137 T CB -0.503 68.320 68.868 -0.075 0.000 0.866 137 T HN 0.582 nan 8.240 nan 0.000 0.444 138 T N 2.024 116.392 114.554 -0.310 0.000 2.684 138 T HA -0.057 4.293 4.350 0.000 0.000 0.267 138 T C 2.397 176.992 174.700 -0.174 0.000 1.036 138 T CA 1.230 63.142 62.100 -0.314 0.000 1.148 138 T CB -0.560 68.003 68.868 -0.507 0.000 0.863 138 T HN 0.439 nan 8.240 nan 0.000 0.436 139 A N 0.882 123.616 122.820 -0.144 0.000 1.933 139 A HA 0.021 4.341 4.320 0.000 0.000 0.218 139 A C 2.280 179.824 177.584 -0.068 0.000 1.175 139 A CA 1.200 53.183 52.037 -0.090 0.000 0.628 139 A CB -0.755 18.203 19.000 -0.071 0.000 0.814 139 A HN 0.473 nan 8.150 nan 0.000 0.444 140 L N -0.853 120.332 121.223 -0.064 0.000 2.072 140 L HA -0.110 4.230 4.340 0.000 0.000 0.205 140 L C 2.495 179.340 176.870 -0.042 0.000 1.079 140 L CA 0.801 55.614 54.840 -0.043 0.000 0.752 140 L CB -0.397 41.643 42.059 -0.032 0.000 0.906 140 L HN 0.227 nan 8.230 nan 0.000 0.436 141 V N -0.336 119.546 119.914 -0.053 0.000 2.358 141 V HA -0.249 3.871 4.120 0.000 0.000 0.246 141 V C 2.366 178.434 176.094 -0.044 0.000 1.047 141 V CA 1.691 63.963 62.300 -0.046 0.000 1.035 141 V CB -0.437 31.355 31.823 -0.052 0.000 0.658 141 V HN 0.446 nan 8.190 nan 0.000 0.452 142 E N 0.111 120.279 120.200 -0.053 0.000 2.150 142 E HA -0.133 4.217 4.350 0.000 0.000 0.193 142 E C 2.320 178.896 176.600 -0.039 0.000 0.985 142 E CA 1.171 57.544 56.400 -0.045 0.000 0.814 142 E CB -0.213 29.456 29.700 -0.051 0.000 0.752 142 E HN 0.600 nan 8.360 nan 0.000 0.466 143 A N 1.472 124.268 122.820 -0.041 0.000 1.930 143 A HA -0.030 4.290 4.320 0.000 0.000 0.217 143 A C 2.369 179.931 177.584 -0.037 0.000 1.175 143 A CA 1.451 53.465 52.037 -0.039 0.000 0.627 143 A CB -0.385 18.592 19.000 -0.038 0.000 0.815 143 A HN 0.269 nan 8.150 nan 0.000 0.443 144 A N -0.401 122.401 122.820 -0.030 0.000 1.930 144 A HA 0.083 4.403 4.320 0.000 0.000 0.217 144 A C 2.346 179.920 177.584 -0.017 0.000 1.175 144 A CA 2.466 54.492 52.037 -0.019 0.000 0.627 144 A CB -0.762 18.231 19.000 -0.011 0.000 0.815 144 A HN 0.654 nan 8.150 nan 0.000 0.443 145 K N -0.727 119.659 120.400 -0.023 0.000 2.217 145 K HA 0.046 4.366 4.320 0.000 0.000 0.202 145 K C 2.262 178.850 176.600 -0.020 0.000 1.051 145 K CA 1.687 57.962 56.287 -0.020 0.000 0.952 145 K CB -1.079 31.407 32.500 -0.022 0.000 0.736 145 K HN 0.431 nan 8.250 nan 0.000 0.453 146 S N 0.344 116.028 115.700 -0.027 0.000 2.383 146 S HA -0.058 4.412 4.470 0.000 0.000 0.227 146 S C 1.946 176.526 174.600 -0.033 0.000 1.026 146 S CA 1.447 59.630 58.200 -0.029 0.000 0.981 146 S CB -0.360 62.821 63.200 -0.033 0.000 0.818 146 S HN 0.687 nan 8.310 nan 0.000 0.472 147 I N -1.731 118.813 120.570 -0.044 0.000 3.603 147 I HA 0.448 4.618 4.170 0.000 0.000 0.297 147 I C 0.859 176.958 176.117 -0.029 0.000 1.269 147 I CA 0.513 61.775 61.300 -0.064 0.000 1.361 147 I CB -0.256 37.665 38.000 -0.132 0.000 1.063 147 I HN 0.219 nan 8.210 nan 0.000 0.448 148 G N 1.365 110.165 108.800 -0.000 0.000 2.799 148 G HA2 0.191 4.151 3.960 0.000 0.000 0.271 148 G HA3 0.191 4.151 3.960 0.000 0.000 0.271 148 G C -0.254 174.701 174.900 0.091 0.000 1.067 148 G CA -0.151 44.967 45.100 0.030 0.000 1.251 148 G HN 0.972 nan 8.290 nan 0.000 0.560 149 A N 1.072 123.940 122.820 0.080 0.000 2.423 149 A HA 0.948 5.268 4.320 0.000 0.000 0.304 149 A C 0.379 177.967 177.584 0.006 0.000 1.104 149 A CA -0.035 52.066 52.037 0.107 0.000 0.757 149 A CB 1.347 20.461 19.000 0.191 0.000 1.313 149 A HN 1.132 nan 8.150 nan 0.000 0.423 150 T N 2.655 117.192 114.554 -0.028 0.000 2.738 150 T HA 0.443 4.793 4.350 0.000 0.000 0.293 150 T C -0.007 174.586 174.700 -0.179 0.000 0.913 150 T CA 0.571 62.610 62.100 -0.101 0.000 1.103 150 T CB -0.246 68.582 68.868 -0.066 0.000 0.880 150 T HN 0.596 nan 8.240 nan 0.000 0.526 151 T N 4.452 118.842 114.554 -0.272 0.000 2.856 151 T HA 0.427 4.777 4.350 0.000 0.000 0.283 151 T C -0.574 173.856 174.700 -0.449 0.000 1.008 151 T CA -0.837 61.114 62.100 -0.247 0.000 0.997 151 T CB 1.012 69.820 68.868 -0.100 0.000 0.992 151 T HN 0.546 nan 8.240 nan 0.000 0.454 152 H N 0.820 119.906 119.070 0.028 0.000 2.600 152 H HA 0.556 5.112 4.556 0.000 0.000 0.357 152 H C -1.009 174.333 175.328 0.023 0.000 1.106 152 H CA -0.584 55.487 56.048 0.038 0.000 1.193 152 H CB 1.840 31.632 29.762 0.048 0.000 1.594 152 H HN 0.290 nan 8.280 nan 0.000 0.526 153 V N 1.895 121.888 119.914 0.132 0.000 2.448 153 V HA 0.764 4.884 4.120 0.000 0.000 0.295 153 V C 0.589 176.725 176.094 0.070 0.000 1.025 153 V CA -0.259 62.085 62.300 0.074 0.000 0.859 153 V CB 1.309 33.159 31.823 0.044 0.000 0.988 153 V HN 1.103 nan 8.190 nan 0.000 0.431 154 G N 2.926 111.753 108.800 0.045 0.000 2.399 154 G HA2 0.383 4.343 3.960 0.000 0.000 0.256 154 G HA3 0.383 4.343 3.960 0.000 0.000 0.256 154 G C -1.385 173.517 174.900 0.002 0.000 1.236 154 G CA -0.361 44.756 45.100 0.029 0.000 0.914 154 G HN 0.560 nan 8.290 nan 0.000 0.482 155 V N 0.800 120.705 119.914 -0.015 0.000 2.607 155 V HA 0.654 4.774 4.120 0.000 0.000 0.289 155 V C 0.294 176.337 176.094 -0.084 0.000 1.053 155 V CA -0.075 62.197 62.300 -0.048 0.000 0.996 155 V CB 1.339 33.130 31.823 -0.053 0.000 0.995 155 V HN 0.769 nan 8.190 nan 0.000 0.476 156 T N 3.336 117.828 114.554 -0.103 0.000 2.863 156 T HA 0.657 5.007 4.350 0.000 0.000 0.285 156 T C -0.118 174.463 174.700 -0.198 0.000 1.009 156 T CA -0.289 61.731 62.100 -0.133 0.000 0.989 156 T CB 1.651 70.474 68.868 -0.076 0.000 1.004 156 T HN 0.925 nan 8.240 nan 0.000 0.455 157 A N 2.184 124.838 122.820 -0.276 0.000 2.276 157 A HA 0.637 4.957 4.320 0.000 0.000 0.300 157 A C 0.295 177.836 177.584 -0.072 0.000 1.235 157 A CA -0.460 51.386 52.037 -0.319 0.000 0.867 157 A CB 0.443 19.091 19.000 -0.586 0.000 1.137 157 A HN 0.626 nan 8.150 nan 0.000 0.527 158 S N 2.024 117.692 115.700 -0.054 0.000 2.520 158 S HA 0.529 4.999 4.470 0.000 0.000 0.324 158 S C -0.191 174.430 174.600 0.036 0.000 1.069 158 S CA -0.332 57.873 58.200 0.008 0.000 1.121 158 S CB 0.376 63.571 63.200 -0.010 0.000 0.971 158 S HN 0.981 nan 8.310 nan 0.000 0.463 159 S N 3.210 118.934 115.700 0.040 0.000 2.501 159 S HA 0.379 4.849 4.470 0.000 0.000 0.301 159 S C 0.427 175.018 174.600 -0.014 0.000 1.096 159 S CA -0.595 57.609 58.200 0.006 0.000 1.063 159 S CB 1.272 64.421 63.200 -0.085 0.000 1.042 159 S HN 0.690 nan 8.310 nan 0.000 0.494 160 D N 1.882 122.277 120.400 -0.008 0.000 2.348 160 D HA 0.102 4.742 4.640 0.000 0.000 0.216 160 D C 0.776 177.063 176.300 -0.022 0.000 0.970 160 D CA 0.905 54.903 54.000 -0.003 0.000 0.889 160 D CB 0.186 40.999 40.800 0.021 0.000 0.912 160 D HN 0.721 nan 8.370 nan 0.000 0.524 161 T N -3.999 110.511 114.554 -0.073 0.000 2.916 161 T HA 0.293 4.643 4.350 0.000 0.000 0.292 161 T C 0.480 175.128 174.700 -0.086 0.000 1.055 161 T CA -0.879 61.190 62.100 -0.051 0.000 1.009 161 T CB 1.240 70.066 68.868 -0.070 0.000 1.118 161 T HN -0.128 nan 8.240 nan 0.000 0.497 162 F N -0.082 119.748 119.950 -0.200 0.000 2.473 162 F HA 0.225 4.752 4.527 0.000 0.000 0.294 162 F C 0.995 176.483 175.800 -0.521 0.000 1.103 162 F CA 0.621 58.390 58.000 -0.386 0.000 1.442 162 F CB -0.048 38.663 39.000 -0.482 0.000 1.097 162 F HN 0.685 nan 8.300 nan 0.000 0.547 163 Y N 0.554 120.802 120.300 -0.088 0.000 2.344 163 Y HA 0.160 4.710 4.550 0.000 0.000 0.261 163 Y C -0.469 175.258 175.900 -0.288 0.000 1.080 163 Y CA 0.406 58.412 58.100 -0.158 0.000 1.151 163 Y CB -1.874 36.577 38.460 -0.015 0.000 1.059 163 Y HN -0.224 nan 8.280 nan 0.000 0.490 164 P HA -0.077 nan 4.420 nan 0.000 0.217 164 P C 1.488 178.526 177.300 -0.437 0.000 1.151 164 P CA 2.119 65.078 63.100 -0.235 0.000 0.828 164 P CB -0.196 31.414 31.700 -0.150 0.000 0.788 165 G N -0.052 108.393 108.800 -0.592 0.000 2.509 165 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 165 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 165 G C 1.350 175.888 174.900 -0.603 0.000 1.124 165 G CA 0.296 44.845 45.100 -0.919 0.000 0.776 165 G HN 0.372 nan 8.290 nan 0.000 0.547 166 Q N -0.573 118.841 119.800 -0.644 0.000 2.172 166 Q HA 0.204 4.544 4.340 0.000 0.000 0.217 166 Q C -0.081 175.620 176.000 -0.498 0.000 0.832 166 Q CA -0.302 54.907 55.803 -0.991 0.000 1.010 166 Q CB 0.536 28.534 28.738 -1.232 0.000 1.133 166 Q HN 0.499 nan 8.270 nan 0.000 0.489 167 E N 1.494 121.516 120.200 -0.296 0.000 2.297 167 E HA -0.228 4.122 4.350 0.000 0.000 0.228 167 E C -0.791 175.679 176.600 -0.217 0.000 1.213 167 E CA 0.284 56.559 56.400 -0.208 0.000 0.712 167 E CB -0.431 29.292 29.700 0.038 0.000 1.202 167 E HN 0.349 nan 8.360 nan 0.000 0.376 168 R N -0.100 120.247 120.500 -0.254 0.000 2.308 168 R HA 0.204 4.544 4.340 0.000 0.000 0.305 168 R C 0.398 176.601 176.300 -0.162 0.000 1.053 168 R CA -0.059 55.984 56.100 -0.093 0.000 0.957 168 R CB 0.478 30.781 30.300 0.006 0.000 1.022 168 R HN 0.187 nan 8.270 nan 0.000 0.461 169 Y N -0.358 119.974 120.300 0.053 0.000 2.462 169 Y HA 0.040 4.590 4.550 0.000 0.000 0.253 169 Y C 0.605 176.528 175.900 0.038 0.000 1.095 169 Y CA -0.138 57.986 58.100 0.039 0.000 1.283 169 Y CB 0.559 39.033 38.460 0.024 0.000 1.138 169 Y HN 0.526 nan 8.280 nan 0.000 0.522 170 D N 1.588 122.099 120.400 0.186 0.000 2.608 170 D HA 0.117 4.757 4.640 0.000 0.000 0.224 170 D C 0.017 176.366 176.300 0.081 0.000 1.123 170 D CA 0.216 54.292 54.000 0.126 0.000 1.030 170 D CB -0.116 40.760 40.800 0.126 0.000 1.093 170 D HN 0.239 nan 8.370 nan 0.000 0.497 171 T N -1.858 112.716 114.554 0.034 0.000 2.742 171 T HA 0.158 4.508 4.350 0.000 0.000 0.282 171 T C 0.911 175.614 174.700 0.006 0.000 1.025 171 T CA -0.831 61.243 62.100 -0.043 0.000 1.020 171 T CB 0.382 69.195 68.868 -0.091 0.000 1.317 171 T HN 0.167 nan 8.240 nan 0.000 0.538 172 Y N 1.326 121.558 120.300 -0.112 0.000 2.128 172 Y HA -0.142 4.408 4.550 0.000 0.000 0.284 172 Y C 2.787 178.664 175.900 -0.038 0.000 1.154 172 Y CA 2.611 60.669 58.100 -0.071 0.000 1.149 172 Y CB -0.264 38.147 38.460 -0.083 0.000 0.976 172 Y HN 0.743 nan 8.280 nan 0.000 0.505 173 S N -1.070 114.554 115.700 -0.127 0.000 2.406 173 S HA 0.125 4.595 4.470 0.000 0.000 0.224 173 S C 1.879 176.419 174.600 -0.100 0.000 1.030 173 S CA 0.693 58.787 58.200 -0.177 0.000 0.958 173 S CB -0.523 62.656 63.200 -0.036 0.000 0.811 173 S HN 0.979 nan 8.310 nan 0.000 0.489 174 G N 2.003 110.786 108.800 -0.028 0.000 2.155 174 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 174 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 174 G C 0.029 175.008 174.900 0.132 0.000 0.983 174 G CA 0.418 45.550 45.100 0.053 0.000 0.676 174 G HN 1.027 nan 8.290 nan 0.000 0.528 175 R N -1.410 119.133 120.500 0.070 0.000 2.854 175 R HA 0.840 5.180 4.340 0.000 0.000 0.271 175 R C -1.078 175.224 176.300 0.003 0.000 0.996 175 R CA -1.026 55.131 56.100 0.096 0.000 0.961 175 R CB 2.241 32.578 30.300 0.062 0.000 1.182 175 R HN 0.267 nan 8.270 nan 0.000 0.479 176 V N 2.394 122.325 119.914 0.028 0.000 2.588 176 V HA 0.249 4.369 4.120 0.000 0.000 0.304 176 V C -0.090 176.057 176.094 0.087 0.000 1.042 176 V CA -1.066 61.214 62.300 -0.034 0.000 0.877 176 V CB 1.835 33.528 31.823 -0.217 0.000 0.996 176 V HN 0.692 nan 8.190 nan 0.000 0.425 177 V N 5.835 125.821 119.914 0.120 0.000 2.901 177 V HA 0.035 4.155 4.120 0.000 0.000 0.307 177 V C 1.888 178.083 176.094 0.169 0.000 1.084 177 V CA 0.655 63.048 62.300 0.154 0.000 1.184 177 V CB 0.855 32.794 31.823 0.193 0.000 0.941 177 V HN 0.965 nan 8.190 nan 0.000 0.493 178 R N 2.956 123.530 120.500 0.123 0.000 2.113 178 R HA -0.262 4.078 4.340 0.000 0.000 0.244 178 R C 1.963 178.303 176.300 0.065 0.000 1.142 178 R CA 2.743 58.895 56.100 0.087 0.000 0.953 178 R CB -0.598 29.741 30.300 0.064 0.000 0.860 178 R HN 0.998 nan 8.270 nan 0.000 0.438 179 H N -1.109 117.941 119.070 -0.034 0.000 2.422 179 H HA -0.134 4.422 4.556 0.000 0.000 0.298 179 H C 1.147 176.286 175.328 -0.316 0.000 1.098 179 H CA 2.231 58.160 56.048 -0.199 0.000 1.315 179 H CB -0.127 29.460 29.762 -0.291 0.000 1.382 179 H HN 0.223 nan 8.280 nan 0.000 0.523 180 F N -0.127 119.848 119.950 0.041 0.000 2.695 180 F HA 0.190 4.717 4.527 0.000 0.000 0.303 180 F C 0.731 176.514 175.800 -0.027 0.000 1.091 180 F CA -0.335 57.662 58.000 -0.004 0.000 1.300 180 F CB 0.386 39.426 39.000 0.067 0.000 1.071 180 F HN -0.182 nan 8.300 nan 0.000 0.578 181 K N 1.012 121.480 120.400 0.113 0.000 2.412 181 K HA 0.152 4.472 4.320 0.000 0.000 0.284 181 K C 1.093 177.707 176.600 0.024 0.000 1.046 181 K CA 0.789 57.140 56.287 0.106 0.000 0.999 181 K CB 0.307 32.863 32.500 0.092 0.000 0.941 181 K HN 0.407 nan 8.250 nan 0.000 0.474 182 G N 2.225 111.059 108.800 0.057 0.000 2.153 182 G HA2 -0.347 3.613 3.960 0.000 0.000 0.252 182 G HA3 -0.347 3.613 3.960 0.000 0.000 0.252 182 G C 0.956 175.780 174.900 -0.127 0.000 0.994 182 G CA 0.972 46.060 45.100 -0.019 0.000 0.698 182 G HN 0.631 nan 8.290 nan 0.000 0.521 183 S N -0.946 114.679 115.700 -0.124 0.000 2.387 183 S HA 0.061 4.531 4.470 0.000 0.000 0.226 183 S C 2.245 176.577 174.600 -0.448 0.000 1.026 183 S CA 1.512 59.487 58.200 -0.374 0.000 0.972 183 S CB -0.247 62.893 63.200 -0.100 0.000 0.814 183 S HN 0.592 nan 8.310 nan 0.000 0.477 184 M N 1.447 121.043 119.600 -0.007 0.000 2.117 184 M HA -0.103 4.377 4.480 0.000 0.000 0.262 184 M C 2.414 178.730 176.300 0.027 0.000 1.065 184 M CA 1.866 57.263 55.300 0.162 0.000 1.114 184 M CB -0.258 32.500 32.600 0.263 0.000 1.361 184 M HN 0.429 nan 8.290 nan 0.000 0.408 185 E N -0.256 119.925 120.200 -0.031 0.000 2.153 185 E HA -0.278 4.072 4.350 0.000 0.000 0.194 185 E C 1.756 178.302 176.600 -0.090 0.000 0.988 185 E CA 1.561 57.937 56.400 -0.041 0.000 0.811 185 E CB 0.059 29.734 29.700 -0.041 0.000 0.746 185 E HN 0.530 nan 8.360 nan 0.000 0.466 186 E N -0.129 119.933 120.200 -0.230 0.000 2.047 186 E HA -0.167 4.183 4.350 0.000 0.000 0.191 186 E C 1.665 178.187 176.600 -0.130 0.000 0.987 186 E CA 1.619 57.845 56.400 -0.291 0.000 0.799 186 E CB -0.337 29.024 29.700 -0.566 0.000 0.752 186 E HN 0.353 nan 8.360 nan 0.000 0.449 187 W N 0.752 122.047 121.300 -0.008 0.000 2.363 187 W HA -0.169 4.492 4.660 0.000 0.000 0.296 187 W C 2.535 179.020 176.519 -0.057 0.000 1.212 187 W CA 0.553 57.873 57.345 -0.042 0.000 1.260 187 W CB -0.224 29.185 29.460 -0.085 0.000 1.131 187 W HN 0.177 nan 8.180 nan 0.000 0.530 188 Q N 0.381 120.270 119.800 0.149 0.000 2.096 188 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 188 Q C 2.494 178.528 176.000 0.058 0.000 0.982 188 Q CA 1.810 57.655 55.803 0.070 0.000 0.850 188 Q CB -0.573 28.189 28.738 0.040 0.000 0.901 188 Q HN 0.332 nan 8.270 nan 0.000 0.422 189 A N 0.246 123.093 122.820 0.045 0.000 2.067 189 A HA -0.091 4.229 4.320 0.000 0.000 0.219 189 A C 1.803 179.417 177.584 0.050 0.000 1.158 189 A CA 0.988 53.044 52.037 0.033 0.000 0.661 189 A CB -0.264 18.740 19.000 0.007 0.000 0.801 189 A HN 0.299 nan 8.150 nan 0.000 0.452 190 M N -1.276 118.375 119.600 0.086 0.000 2.561 190 M HA 0.171 4.651 4.480 0.000 0.000 0.238 190 M C 1.289 177.635 176.300 0.078 0.000 1.131 190 M CA 0.762 56.121 55.300 0.098 0.000 1.046 190 M CB 0.296 32.999 32.600 0.172 0.000 1.532 190 M HN 0.597 nan 8.290 nan 0.000 0.497 191 G N 0.645 109.485 108.800 0.067 0.000 2.141 191 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 191 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 191 G C 0.051 174.969 174.900 0.028 0.000 0.982 191 G CA -0.201 44.930 45.100 0.051 0.000 0.662 191 G HN 0.306 nan 8.290 nan 0.000 0.527 192 V N 1.804 121.731 119.914 0.022 0.000 2.585 192 V HA 0.212 4.332 4.120 0.000 0.000 0.296 192 V C 1.860 177.900 176.094 -0.090 0.000 1.035 192 V CA 1.026 63.297 62.300 -0.049 0.000 1.084 192 V CB 1.211 32.983 31.823 -0.084 0.000 0.953 192 V HN 0.393 nan 8.190 nan 0.000 0.483 193 M N 3.104 122.636 119.600 -0.114 0.000 2.248 193 M HA 0.100 4.580 4.480 0.000 0.000 0.265 193 M C 0.672 176.867 176.300 -0.175 0.000 1.079 193 M CA 1.111 56.329 55.300 -0.136 0.000 1.150 193 M CB -0.031 32.510 32.600 -0.098 0.000 1.366 193 M HN 0.952 nan 8.290 nan 0.000 0.433 194 N N -1.511 117.066 118.700 -0.206 0.000 3.020 194 N HA 0.200 4.940 4.740 0.000 0.000 0.248 194 N C -1.961 173.387 175.510 -0.270 0.000 1.480 194 N CA -0.674 52.260 53.050 -0.194 0.000 0.874 194 N CB 1.258 39.691 38.487 -0.091 0.000 1.433 194 N HN 0.035 nan 8.380 nan 0.000 0.530 195 Y N -0.493 119.763 120.300 -0.073 0.000 2.364 195 Y HA 0.431 4.981 4.550 0.000 0.000 0.340 195 Y C 0.139 175.994 175.900 -0.075 0.000 0.975 195 Y CA -0.427 57.618 58.100 -0.091 0.000 1.089 195 Y CB 1.766 40.154 38.460 -0.120 0.000 1.192 195 Y HN 0.759 nan 8.280 nan 0.000 0.454 196 E N 0.573 120.844 120.200 0.117 0.000 2.421 196 E HA 0.483 4.833 4.350 0.000 0.000 0.265 196 E C -0.919 175.710 176.600 0.048 0.000 0.990 196 E CA -0.792 55.648 56.400 0.066 0.000 0.874 196 E CB 1.202 30.927 29.700 0.042 0.000 1.646 196 E HN 0.533 nan 8.360 nan 0.000 0.451 197 M N -0.609 119.013 119.600 0.037 0.000 2.300 197 M HA 0.321 4.801 4.480 0.000 0.000 0.313 197 M C -0.037 176.273 176.300 0.017 0.000 0.988 197 M CA 0.286 55.602 55.300 0.027 0.000 1.012 197 M CB 0.641 33.262 32.600 0.036 0.000 1.586 197 M HN 0.533 nan 8.290 nan 0.000 0.562 198 E N -0.784 119.424 120.200 0.013 0.000 2.535 198 E HA 0.061 4.411 4.350 0.000 0.000 0.216 198 E C 1.796 178.392 176.600 -0.007 0.000 0.845 198 E CA 0.543 56.946 56.400 0.004 0.000 1.306 198 E CB 0.416 30.120 29.700 0.006 0.000 1.291 198 E HN 0.293 nan 8.360 nan 0.000 0.635 199 S N 0.788 116.486 115.700 -0.004 0.000 2.402 199 S HA -0.076 4.394 4.470 0.000 0.000 0.229 199 S C 2.186 176.777 174.600 -0.014 0.000 1.021 199 S CA 0.917 59.111 58.200 -0.010 0.000 0.974 199 S CB -0.188 63.008 63.200 -0.007 0.000 0.800 199 S HN 0.226 nan 8.310 nan 0.000 0.484 200 A N 1.840 124.656 122.820 -0.007 0.000 1.877 200 A HA -0.039 4.281 4.320 0.000 0.000 0.216 200 A C 2.450 180.035 177.584 0.000 0.000 1.186 200 A CA 2.161 54.201 52.037 0.004 0.000 0.620 200 A CB -1.716 17.293 19.000 0.016 0.000 0.822 200 A HN 0.568 nan 8.150 nan 0.000 0.443 201 T N 0.048 114.594 114.554 -0.013 0.000 2.674 201 T HA -0.140 4.210 4.350 0.000 0.000 0.265 201 T C 1.892 176.513 174.700 -0.131 0.000 1.039 201 T CA 1.577 63.652 62.100 -0.041 0.000 1.150 201 T CB -0.457 68.396 68.868 -0.026 0.000 0.864 201 T HN 0.354 nan 8.240 nan 0.000 0.427 202 L N 0.901 122.052 121.223 -0.119 0.000 2.012 202 L HA -0.015 4.325 4.340 0.000 0.000 0.210 202 L C 2.202 178.979 176.870 -0.155 0.000 1.073 202 L CA 1.696 56.433 54.840 -0.171 0.000 0.748 202 L CB -0.615 41.376 42.059 -0.113 0.000 0.891 202 L HN 0.247 nan 8.230 nan 0.000 0.431 203 L N -1.345 119.834 121.223 -0.073 0.000 2.093 203 L HA -0.161 4.179 4.340 0.000 0.000 0.208 203 L C 2.357 179.226 176.870 -0.002 0.000 1.085 203 L CA 1.581 56.406 54.840 -0.024 0.000 0.755 203 L CB -1.068 40.997 42.059 0.010 0.000 0.904 203 L HN 0.298 nan 8.230 nan 0.000 0.435 204 T N 0.558 115.107 114.554 -0.007 0.000 2.737 204 T HA -0.210 4.140 4.350 0.000 0.000 0.265 204 T C 1.859 176.477 174.700 -0.137 0.000 1.038 204 T CA 1.860 63.980 62.100 0.033 0.000 1.144 204 T CB -0.225 68.683 68.868 0.066 0.000 0.866 204 T HN 0.436 nan 8.240 nan 0.000 0.434 205 M N 0.193 119.579 119.600 -0.356 0.000 2.229 205 M HA -0.005 4.475 4.480 0.000 0.000 0.264 205 M C 2.139 178.185 176.300 -0.422 0.000 1.063 205 M CA 1.479 56.345 55.300 -0.723 0.000 1.114 205 M CB -0.948 30.800 32.600 -1.420 0.000 1.387 205 M HN 0.180 nan 8.290 nan 0.000 0.420 206 C N 1.217 120.356 119.300 -0.268 0.000 2.505 206 C HA 0.224 4.684 4.460 0.000 0.000 0.279 206 C C 3.240 178.215 174.990 -0.024 0.000 1.316 206 C CA 0.877 59.812 59.018 -0.140 0.000 1.720 206 C CB -1.023 26.658 27.740 -0.099 0.000 2.050 206 C HN 0.761 nan 8.230 nan 0.000 0.493 207 A N 1.014 123.854 122.820 0.033 0.000 2.015 207 A HA -0.103 4.217 4.320 0.000 0.000 0.219 207 A C 2.113 179.799 177.584 0.170 0.000 1.163 207 A CA 1.986 54.115 52.037 0.153 0.000 0.646 207 A CB -0.545 18.618 19.000 0.271 0.000 0.806 207 A HN 0.694 nan 8.150 nan 0.000 0.448 208 S N -1.883 113.810 115.700 -0.013 0.000 2.577 208 S HA 0.191 4.661 4.470 0.000 0.000 0.219 208 S C 0.891 175.454 174.600 -0.062 0.000 0.962 208 S CA 0.185 58.288 58.200 -0.161 0.000 0.921 208 S CB 0.100 62.990 63.200 -0.517 0.000 0.789 208 S HN 0.622 nan 8.310 nan 0.000 0.497 209 Q N 0.210 119.997 119.800 -0.022 0.000 2.093 209 Q HA 0.331 4.671 4.340 0.000 0.000 0.217 209 Q C 0.633 176.651 176.000 0.030 0.000 0.785 209 Q CA 0.076 55.881 55.803 0.003 0.000 1.038 209 Q CB 1.131 29.861 28.738 -0.014 0.000 1.190 209 Q HN 0.642 nan 8.270 nan 0.000 0.468 210 G N 1.594 110.422 108.800 0.046 0.000 2.176 210 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 210 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 210 G C -0.168 174.774 174.900 0.070 0.000 1.024 210 G CA 0.207 45.342 45.100 0.059 0.000 0.755 210 G HN 0.237 nan 8.290 nan 0.000 0.507 211 L N -0.555 120.715 121.223 0.078 0.000 2.334 211 L HA 0.645 4.985 4.340 0.000 0.000 0.273 211 L C 0.966 177.912 176.870 0.128 0.000 1.013 211 L CA -1.156 53.760 54.840 0.126 0.000 0.816 211 L CB 1.422 43.587 42.059 0.176 0.000 1.278 211 L HN 0.050 nan 8.230 nan 0.000 0.431 212 R N 1.729 122.317 120.500 0.148 0.000 2.297 212 R HA 0.754 5.094 4.340 0.000 0.000 0.308 212 R C -0.687 175.714 176.300 0.168 0.000 1.029 212 R CA -0.443 55.731 56.100 0.124 0.000 0.929 212 R CB 1.509 31.858 30.300 0.083 0.000 1.046 212 R HN 0.721 nan 8.270 nan 0.000 0.461 213 A N 1.415 124.307 122.820 0.121 0.000 2.486 213 A HA 0.789 5.109 4.320 0.000 0.000 0.300 213 A C -0.794 176.833 177.584 0.072 0.000 1.048 213 A CA -0.627 51.481 52.037 0.119 0.000 0.696 213 A CB 2.235 21.282 19.000 0.077 0.000 1.278 213 A HN 0.763 nan 8.150 nan 0.000 0.405 214 G N -0.277 108.563 108.800 0.066 0.000 2.619 214 G HA2 0.694 4.654 3.960 0.000 0.000 0.296 214 G HA3 0.694 4.654 3.960 0.000 0.000 0.296 214 G C -1.238 173.683 174.900 0.034 0.000 1.334 214 G CA -0.536 44.586 45.100 0.036 0.000 0.934 214 G HN 1.208 nan 8.290 nan 0.000 0.476 215 M N 1.638 121.250 119.600 0.021 0.000 2.271 215 M HA 0.710 5.190 4.480 0.000 0.000 0.285 215 M C -1.869 174.440 176.300 0.015 0.000 1.059 215 M CA -0.709 54.602 55.300 0.019 0.000 0.940 215 M CB 2.099 34.707 32.600 0.014 0.000 1.636 215 M HN 0.687 nan 8.290 nan 0.000 0.460 216 V N 4.141 124.065 119.914 0.017 0.000 2.841 216 V HA 1.048 5.168 4.120 0.000 0.000 0.310 216 V C -1.577 174.530 176.094 0.021 0.000 1.090 216 V CA 0.119 62.429 62.300 0.017 0.000 0.930 216 V CB 1.993 33.824 31.823 0.014 0.000 1.014 216 V HN 1.178 nan 8.190 nan 0.000 0.425 217 A N 3.647 126.483 122.820 0.025 0.000 2.572 217 A HA 0.917 5.237 4.320 0.000 0.000 0.295 217 A C -0.341 177.262 177.584 0.033 0.000 1.072 217 A CA -0.150 51.903 52.037 0.027 0.000 0.691 217 A CB 1.942 20.955 19.000 0.023 0.000 1.291 217 A HN 1.572 nan 8.150 nan 0.000 0.404 218 G N 0.134 108.953 108.800 0.032 0.000 2.368 218 G HA2 0.536 4.496 3.960 0.000 0.000 0.320 218 G HA3 0.536 4.496 3.960 0.000 0.000 0.320 218 G C -0.596 174.318 174.900 0.024 0.000 1.158 218 G CA -0.383 44.736 45.100 0.032 0.000 0.912 218 G HN 0.899 nan 8.290 nan 0.000 0.456 219 V N 3.737 123.663 119.914 0.020 0.000 2.479 219 V HA 0.091 4.211 4.120 0.000 0.000 0.281 219 V C 1.337 177.436 176.094 0.008 0.000 1.031 219 V CA 0.225 62.532 62.300 0.011 0.000 1.038 219 V CB 0.609 32.435 31.823 0.004 0.000 0.981 219 V HN 0.775 nan 8.190 nan 0.000 0.478 220 I N 3.191 123.769 120.570 0.014 0.000 4.187 220 I HA 0.484 4.654 4.170 0.000 0.000 0.326 220 I C 0.287 176.413 176.117 0.015 0.000 1.302 220 I CA 0.381 61.690 61.300 0.014 0.000 1.196 220 I CB 0.902 38.915 38.000 0.021 0.000 1.095 220 I HN 0.399 nan 8.210 nan 0.000 0.411 221 V N 1.414 121.337 119.914 0.015 0.000 3.012 221 V HA 0.450 4.570 4.120 0.000 0.000 0.307 221 V C -1.623 174.473 176.094 0.002 0.000 1.166 221 V CA -0.608 61.701 62.300 0.014 0.000 0.974 221 V CB 2.467 34.306 31.823 0.027 0.000 1.040 221 V HN 0.344 nan 8.190 nan 0.000 0.428 222 N N 4.082 122.781 118.700 -0.002 0.000 2.407 222 N HA 0.381 5.121 4.740 0.000 0.000 0.277 222 N C 0.662 176.173 175.510 0.002 0.000 0.995 222 N CA -0.596 52.447 53.050 -0.012 0.000 0.903 222 N CB 1.845 40.317 38.487 -0.026 0.000 1.218 222 N HN 0.553 nan 8.380 nan 0.000 0.487 223 R N 0.865 121.371 120.500 0.011 0.000 2.189 223 R HA -0.056 4.284 4.340 0.000 0.000 0.223 223 R C 1.533 177.849 176.300 0.027 0.000 1.092 223 R CA 1.288 57.405 56.100 0.029 0.000 0.989 223 R CB -0.639 29.697 30.300 0.061 0.000 0.876 223 R HN 0.693 nan 8.270 nan 0.000 0.457 224 T N -2.869 111.692 114.554 0.013 0.000 3.067 224 T HA 0.014 4.364 4.350 0.000 0.000 0.261 224 T C 1.686 176.391 174.700 0.009 0.000 1.110 224 T CA 0.569 62.676 62.100 0.011 0.000 1.113 224 T CB 0.276 69.145 68.868 0.001 0.000 0.917 224 T HN 0.184 nan 8.240 nan 0.000 0.499 225 Q N -0.177 119.627 119.800 0.007 0.000 2.387 225 Q HA 0.405 4.745 4.340 0.000 0.000 0.208 225 Q C 1.072 177.080 176.000 0.012 0.000 0.935 225 Q CA 0.284 56.091 55.803 0.007 0.000 0.891 225 Q CB 0.594 29.333 28.738 0.002 0.000 1.007 225 Q HN 0.501 nan 8.270 nan 0.000 0.548 226 Q N -1.522 118.287 119.800 0.015 0.000 2.831 226 Q HA 0.203 4.543 4.340 0.000 0.000 0.322 226 Q C -0.622 175.394 176.000 0.027 0.000 0.923 226 Q CA -0.402 55.414 55.803 0.021 0.000 0.767 226 Q CB 1.623 30.372 28.738 0.018 0.000 1.469 226 Q HN -0.072 nan 8.270 nan 0.000 0.496 227 E N -0.395 119.825 120.200 0.034 0.000 2.500 227 E HA 0.167 4.517 4.350 0.000 0.000 0.217 227 E C -0.295 176.337 176.600 0.053 0.000 0.848 227 E CA 0.233 56.659 56.400 0.044 0.000 1.217 227 E CB 1.107 30.840 29.700 0.054 0.000 1.217 227 E HN 0.498 nan 8.360 nan 0.000 0.573 228 I N 0.159 120.756 120.570 0.045 0.000 2.404 228 I HA 0.479 4.649 4.170 0.000 0.000 0.293 228 I C -2.676 173.462 176.117 0.036 0.000 0.992 228 I CA -2.457 58.871 61.300 0.046 0.000 1.149 228 I CB 1.197 39.222 38.000 0.041 0.000 1.315 228 I HN -0.313 nan 8.210 nan 0.000 0.446 229 P HA 0.244 nan 4.420 nan 0.000 0.276 229 P C -1.039 176.273 177.300 0.019 0.000 1.244 229 P CA -0.573 62.543 63.100 0.027 0.000 0.801 229 P CB 0.603 32.321 31.700 0.031 0.000 1.006 230 N N 0.361 119.069 118.700 0.013 0.000 2.456 230 N HA 0.234 4.974 4.740 0.000 0.000 0.288 230 N C 0.802 176.315 175.510 0.006 0.000 1.059 230 N CA -0.238 52.817 53.050 0.009 0.000 0.946 230 N CB 1.689 40.179 38.487 0.006 0.000 1.150 230 N HN 0.324 nan 8.380 nan 0.000 0.479 231 A N 3.604 126.427 122.820 0.005 0.000 1.898 231 A HA -0.106 4.214 4.320 0.000 0.000 0.216 231 A C 1.879 179.464 177.584 0.001 0.000 1.181 231 A CA 1.311 53.350 52.037 0.002 0.000 0.620 231 A CB -0.374 18.626 19.000 0.001 0.000 0.819 231 A HN 0.879 nan 8.150 nan 0.000 0.442 232 E N -0.703 119.497 120.200 0.000 0.000 2.046 232 E HA -0.130 4.220 4.350 0.000 0.000 0.190 232 E C 2.268 178.868 176.600 -0.001 0.000 0.982 232 E CA 1.658 58.058 56.400 -0.000 0.000 0.800 232 E CB -0.105 29.595 29.700 -0.000 0.000 0.756 232 E HN 0.803 nan 8.360 nan 0.000 0.449 233 T N -0.752 113.801 114.554 -0.003 0.000 2.867 233 T HA -0.161 4.189 4.350 0.000 0.000 0.268 233 T C 1.899 176.596 174.700 -0.005 0.000 1.057 233 T CA 1.017 63.113 62.100 -0.007 0.000 1.136 233 T CB -0.152 68.710 68.868 -0.009 0.000 0.874 233 T HN 0.087 nan 8.240 nan 0.000 0.466 234 M N 0.637 120.237 119.600 -0.000 0.000 2.117 234 M HA -0.048 4.432 4.480 0.000 0.000 0.262 234 M C 2.325 178.628 176.300 0.004 0.000 1.065 234 M CA 1.652 56.954 55.300 0.003 0.000 1.114 234 M CB -0.186 32.416 32.600 0.004 0.000 1.361 234 M HN 0.144 nan 8.290 nan 0.000 0.408 235 K N -0.339 120.063 120.400 0.003 0.000 2.097 235 K HA -0.164 4.156 4.320 0.000 0.000 0.205 235 K C 1.975 178.583 176.600 0.013 0.000 1.050 235 K CA 1.542 57.831 56.287 0.004 0.000 0.938 235 K CB -0.053 32.447 32.500 0.000 0.000 0.718 235 K HN 0.548 nan 8.250 nan 0.000 0.442 236 Q N -0.461 119.348 119.800 0.014 0.000 2.123 236 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 236 Q C 1.938 177.965 176.000 0.044 0.000 0.966 236 Q CA 1.511 57.331 55.803 0.029 0.000 0.845 236 Q CB 0.104 28.848 28.738 0.011 0.000 0.907 236 Q HN 0.248 nan 8.270 nan 0.000 0.439 237 T N 0.887 115.451 114.554 0.016 0.000 2.777 237 T HA -0.143 4.207 4.350 0.000 0.000 0.266 237 T C 1.486 176.221 174.700 0.059 0.000 1.040 237 T CA 1.154 63.266 62.100 0.020 0.000 1.141 237 T CB -0.111 68.755 68.868 -0.003 0.000 0.868 237 T HN 0.289 nan 8.240 nan 0.000 0.444 238 E N 0.604 120.827 120.200 0.038 0.000 2.110 238 E HA -0.075 4.275 4.350 0.000 0.000 0.193 238 E C 2.467 179.088 176.600 0.036 0.000 0.988 238 E CA 0.800 57.218 56.400 0.030 0.000 0.804 238 E CB -0.063 29.644 29.700 0.011 0.000 0.745 238 E HN 0.246 nan 8.360 nan 0.000 0.458 239 S N -0.801 114.926 115.700 0.046 0.000 2.402 239 S HA -0.145 4.325 4.470 0.000 0.000 0.229 239 S C 1.722 176.354 174.600 0.053 0.000 1.021 239 S CA 0.634 58.857 58.200 0.038 0.000 0.974 239 S CB -0.154 63.070 63.200 0.039 0.000 0.800 239 S HN 0.386 nan 8.310 nan 0.000 0.484 240 H N 0.292 119.355 119.070 -0.012 0.000 2.357 240 H HA 0.026 4.582 4.556 0.000 0.000 0.301 240 H C 2.304 177.626 175.328 -0.011 0.000 1.082 240 H CA 1.353 57.395 56.048 -0.010 0.000 1.342 240 H CB -0.117 29.641 29.762 -0.007 0.000 1.389 240 H HN 0.458 nan 8.280 nan 0.000 0.511 241 A N 0.269 123.153 122.820 0.106 0.000 1.968 241 A HA -0.068 4.252 4.320 0.000 0.000 0.217 241 A C 2.712 180.302 177.584 0.010 0.000 1.169 241 A CA 1.015 53.083 52.037 0.051 0.000 0.638 241 A CB -0.644 18.386 19.000 0.048 0.000 0.812 241 A HN 0.226 nan 8.150 nan 0.000 0.446 242 V N -0.059 119.855 119.914 0.001 0.000 2.358 242 V HA -0.253 3.867 4.120 0.000 0.000 0.246 242 V C 2.492 178.565 176.094 -0.034 0.000 1.047 242 V CA 2.379 64.669 62.300 -0.017 0.000 1.035 242 V CB -0.565 31.244 31.823 -0.023 0.000 0.658 242 V HN 0.583 nan 8.190 nan 0.000 0.452 243 K N -0.382 119.986 120.400 -0.055 0.000 2.103 243 K HA -0.156 4.164 4.320 0.000 0.000 0.207 243 K C 1.950 178.508 176.600 -0.069 0.000 1.048 243 K CA 1.630 57.870 56.287 -0.078 0.000 0.930 243 K CB -0.257 32.163 32.500 -0.133 0.000 0.716 243 K HN 0.407 nan 8.250 nan 0.000 0.444 244 I N -0.435 120.099 120.570 -0.061 0.000 2.202 244 I HA -0.247 3.923 4.170 0.000 0.000 0.242 244 I C 2.159 178.257 176.117 -0.030 0.000 1.091 244 I CA 0.791 62.065 61.300 -0.044 0.000 1.368 244 I CB -0.130 37.855 38.000 -0.025 0.000 1.058 244 I HN 0.014 nan 8.210 nan 0.000 0.410 245 V N 0.226 120.127 119.914 -0.021 0.000 2.515 245 V HA -0.180 3.940 4.120 0.000 0.000 0.250 245 V C 2.304 178.387 176.094 -0.019 0.000 1.058 245 V CA 1.526 63.818 62.300 -0.014 0.000 1.064 245 V CB 0.202 32.023 31.823 -0.004 0.000 0.675 245 V HN 0.212 nan 8.190 nan 0.000 0.461 246 V N -0.044 119.855 119.914 -0.024 0.000 2.379 246 V HA -0.171 3.949 4.120 0.000 0.000 0.245 246 V C 2.508 178.585 176.094 -0.028 0.000 1.044 246 V CA 2.120 64.405 62.300 -0.025 0.000 1.036 246 V CB -0.617 31.189 31.823 -0.028 0.000 0.664 246 V HN 0.630 nan 8.190 nan 0.000 0.453 247 E N 0.927 121.107 120.200 -0.033 0.000 2.110 247 E HA -0.154 4.196 4.350 0.000 0.000 0.193 247 E C 2.098 178.679 176.600 -0.032 0.000 0.988 247 E CA 1.575 57.955 56.400 -0.034 0.000 0.804 247 E CB -0.428 29.247 29.700 -0.042 0.000 0.745 247 E HN 0.510 nan 8.360 nan 0.000 0.458 248 A N 0.658 123.460 122.820 -0.031 0.000 1.930 248 A HA 0.015 4.335 4.320 0.000 0.000 0.217 248 A C 2.427 179.993 177.584 -0.029 0.000 1.175 248 A CA 1.825 53.843 52.037 -0.032 0.000 0.627 248 A CB -0.921 18.061 19.000 -0.029 0.000 0.815 248 A HN 0.365 nan 8.150 nan 0.000 0.443 249 A N -0.330 122.475 122.820 -0.025 0.000 1.933 249 A HA -0.170 4.150 4.320 0.000 0.000 0.218 249 A C 2.213 179.782 177.584 -0.025 0.000 1.175 249 A CA 1.588 53.610 52.037 -0.025 0.000 0.628 249 A CB -0.466 18.520 19.000 -0.023 0.000 0.814 249 A HN 0.531 nan 8.150 nan 0.000 0.444 250 R N -0.820 119.665 120.500 -0.024 0.000 2.105 250 R HA -0.101 4.239 4.340 0.000 0.000 0.239 250 R C 2.304 178.590 176.300 -0.023 0.000 1.135 250 R CA 1.719 57.806 56.100 -0.022 0.000 0.967 250 R CB -0.192 30.095 30.300 -0.022 0.000 0.861 250 R HN 0.494 nan 8.270 nan 0.000 0.442 251 R N -0.226 120.259 120.500 -0.026 0.000 2.236 251 R HA 0.021 4.361 4.340 0.000 0.000 0.208 251 R C 1.562 177.847 176.300 -0.026 0.000 1.036 251 R CA 0.661 56.745 56.100 -0.027 0.000 1.001 251 R CB 0.158 30.438 30.300 -0.034 0.000 0.896 251 R HN 0.188 nan 8.270 nan 0.000 0.464 252 L N 0.251 121.459 121.223 -0.026 0.000 2.607 252 L HA 0.189 4.529 4.340 0.000 0.000 0.228 252 L C 0.490 177.346 176.870 -0.022 0.000 1.123 252 L CA -0.173 54.653 54.840 -0.024 0.000 0.890 252 L CB 0.184 42.227 42.059 -0.026 0.000 1.103 252 L HN 0.055 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502