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 3o18_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLT NAQFDALSNL VKEGNKRLDA VNRITSNAST DATA SEQUENCE IVANAARALF AEQPQLIQPG GXXXAYTNRR MAACLRDMEI ILRYVTYAIL DATA SEQUENCE AGDSSVLDDR CLNGLRETYQ ALGTPGSSVA VAIQKMKDAA IAIANDPNGI DATA SEQUENCE TPGDCSALMS EIAGYFDRAA AAVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 L N 1.213 122.438 121.223 0.003 0.000 2.409 2 L HA 0.684 5.024 4.340 -0.001 0.000 0.262 2 L C -1.372 175.510 176.870 0.020 0.000 0.992 2 L CA -0.784 54.064 54.840 0.013 0.000 0.817 2 L CB 2.232 44.296 42.059 0.009 0.000 1.350 2 L HN 0.883 nan 8.230 nan 0.000 0.411 3 D N 0.975 121.403 120.400 0.047 0.000 2.494 3 D HA 0.473 5.112 4.640 -0.001 0.000 0.259 3 D C 0.854 177.169 176.300 0.025 0.000 1.109 3 D CA -0.311 53.726 54.000 0.061 0.000 1.040 3 D CB 1.161 42.046 40.800 0.141 0.000 1.175 3 D HN 0.475 nan 8.370 nan 0.000 0.584 4 A N -0.680 122.102 122.820 -0.063 0.000 1.948 4 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 4 A C 1.915 179.325 177.584 -0.291 0.000 1.177 4 A CA 1.285 53.180 52.037 -0.238 0.000 0.636 4 A CB -1.106 17.638 19.000 -0.426 0.000 0.815 4 A HN 0.521 nan 8.150 nan 0.000 0.449 5 F N -0.123 119.833 119.950 0.010 0.000 2.128 5 F HA 0.061 4.587 4.527 -0.001 0.000 0.295 5 F C 2.796 178.592 175.800 -0.007 0.000 1.100 5 F CA 0.862 58.865 58.000 0.005 0.000 1.260 5 F CB -0.733 38.275 39.000 0.013 0.000 1.009 5 F HN 0.219 nan 8.300 nan 0.000 0.476 6 A N -0.071 122.859 122.820 0.183 0.000 2.019 6 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 6 A C 2.108 179.713 177.584 0.036 0.000 1.164 6 A CA 1.866 53.956 52.037 0.088 0.000 0.644 6 A CB -0.648 18.392 19.000 0.068 0.000 0.805 6 A HN 0.252 nan 8.150 nan 0.000 0.449 7 K N -0.027 120.384 120.400 0.018 0.000 2.025 7 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 7 K C 1.646 178.234 176.600 -0.020 0.000 1.049 7 K CA 1.904 58.185 56.287 -0.010 0.000 0.933 7 K CB -0.689 31.796 32.500 -0.026 0.000 0.714 7 K HN 0.181 nan 8.250 nan 0.000 0.438 8 V N 0.087 119.985 119.914 -0.027 0.000 2.343 8 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 8 V C 2.294 178.365 176.094 -0.038 0.000 1.051 8 V CA 1.613 63.889 62.300 -0.041 0.000 1.036 8 V CB -0.318 31.474 31.823 -0.053 0.000 0.654 8 V HN 0.135 nan 8.190 nan 0.000 0.451 9 V N 0.345 120.250 119.914 -0.014 0.000 2.343 9 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 9 V C 2.718 178.793 176.094 -0.031 0.000 1.051 9 V CA 2.083 64.369 62.300 -0.022 0.000 1.036 9 V CB -1.058 30.768 31.823 0.005 0.000 0.654 9 V HN 0.565 nan 8.190 nan 0.000 0.451 10 A N -0.848 121.960 122.820 -0.020 0.000 1.902 10 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 10 A C 2.158 179.725 177.584 -0.029 0.000 1.181 10 A CA 1.971 53.994 52.037 -0.023 0.000 0.623 10 A CB -0.457 18.534 19.000 -0.015 0.000 0.818 10 A HN 0.647 nan 8.150 nan 0.000 0.443 11 Q N -0.684 119.098 119.800 -0.031 0.000 2.079 11 Q HA -0.065 4.275 4.340 -0.001 0.000 0.200 11 Q C 2.416 178.393 176.000 -0.038 0.000 0.974 11 Q CA 1.315 57.098 55.803 -0.032 0.000 0.840 11 Q CB -0.374 28.344 28.738 -0.032 0.000 0.898 11 Q HN 0.682 nan 8.270 nan 0.000 0.430 12 A N 1.190 123.980 122.820 -0.050 0.000 1.898 12 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 12 A C 1.706 179.251 177.584 -0.065 0.000 1.181 12 A CA 1.782 53.783 52.037 -0.060 0.000 0.620 12 A CB -0.555 18.397 19.000 -0.081 0.000 0.819 12 A HN 0.358 nan 8.150 nan 0.000 0.442 13 D N -0.181 120.180 120.400 -0.066 0.000 2.117 13 D HA -0.028 4.611 4.640 -0.001 0.000 0.197 13 D C 1.988 178.258 176.300 -0.050 0.000 0.987 13 D CA 1.485 55.444 54.000 -0.069 0.000 0.829 13 D CB -0.184 40.580 40.800 -0.060 0.000 0.961 13 D HN 0.332 nan 8.370 nan 0.000 0.460 14 A N 0.045 122.842 122.820 -0.038 0.000 2.019 14 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 14 A C 2.179 179.748 177.584 -0.025 0.000 1.164 14 A CA 1.183 53.203 52.037 -0.028 0.000 0.644 14 A CB -0.381 18.605 19.000 -0.023 0.000 0.805 14 A HN 0.220 nan 8.150 nan 0.000 0.449 15 R N -1.679 118.804 120.500 -0.027 0.000 2.276 15 R HA 0.201 4.540 4.340 -0.001 0.000 0.196 15 R C 1.151 177.439 176.300 -0.021 0.000 0.961 15 R CA 0.481 56.570 56.100 -0.019 0.000 1.024 15 R CB -0.038 30.253 30.300 -0.016 0.000 0.940 15 R HN 0.643 nan 8.270 nan 0.000 0.480 16 G N 2.101 110.878 108.800 -0.039 0.000 2.246 16 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.273 16 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.273 16 G C -0.488 174.383 174.900 -0.049 0.000 1.055 16 G CA 0.245 45.314 45.100 -0.052 0.000 0.851 16 G HN 0.374 nan 8.290 nan 0.000 0.500 17 E N -1.193 118.973 120.200 -0.057 0.000 2.256 17 E HA 0.635 4.984 4.350 -0.001 0.000 0.267 17 E C -0.163 176.408 176.600 -0.049 0.000 0.892 17 E CA -1.016 55.385 56.400 0.001 0.000 0.775 17 E CB 1.252 30.969 29.700 0.029 0.000 1.207 17 E HN 0.108 nan 8.360 nan 0.000 0.420 18 F N 1.117 121.067 119.950 0.001 0.000 2.403 18 F HA 0.142 4.669 4.527 -0.001 0.000 0.320 18 F C 0.544 176.314 175.800 -0.050 0.000 1.176 18 F CA -0.446 57.559 58.000 0.009 0.000 1.206 18 F CB 0.306 39.342 39.000 0.061 0.000 1.235 18 F HN 0.239 nan 8.300 nan 0.000 0.565 19 L N 0.854 122.101 121.223 0.040 0.000 2.452 19 L HA 0.208 4.548 4.340 -0.001 0.000 0.267 19 L C 0.718 177.499 176.870 -0.149 0.000 1.188 19 L CA 0.057 54.733 54.840 -0.274 0.000 0.821 19 L CB 0.487 42.003 42.059 -0.904 0.000 1.102 19 L HN 0.760 nan 8.230 nan 0.000 0.470 20 T N -1.787 112.689 114.554 -0.130 0.000 2.847 20 T HA 0.229 4.578 4.350 -0.001 0.000 0.279 20 T C 1.051 175.821 174.700 0.117 0.000 0.984 20 T CA -0.736 61.381 62.100 0.029 0.000 0.988 20 T CB 0.571 69.450 68.868 0.018 0.000 1.040 20 T HN 0.465 nan 8.240 nan 0.000 0.528 21 N N 0.574 119.399 118.700 0.209 0.000 2.223 21 N HA -0.042 4.697 4.740 -0.001 0.000 0.185 21 N C 2.106 177.723 175.510 0.178 0.000 1.016 21 N CA 1.328 54.537 53.050 0.266 0.000 0.863 21 N CB -0.889 37.693 38.487 0.158 0.000 0.983 21 N HN 0.820 nan 8.380 nan 0.000 0.429 22 A N 0.971 123.848 122.820 0.094 0.000 1.969 22 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 22 A C 2.157 179.766 177.584 0.041 0.000 1.169 22 A CA 1.098 53.170 52.037 0.058 0.000 0.635 22 A CB -0.337 18.682 19.000 0.031 0.000 0.810 22 A HN 0.320 nan 8.150 nan 0.000 0.445 23 Q N -1.612 118.186 119.800 -0.003 0.000 2.062 23 Q HA -0.058 4.281 4.340 -0.001 0.000 0.196 23 Q C 1.785 177.774 176.000 -0.018 0.000 0.967 23 Q CA 1.234 56.995 55.803 -0.069 0.000 0.832 23 Q CB -0.274 28.350 28.738 -0.190 0.000 0.899 23 Q HN 0.643 nan 8.270 nan 0.000 0.442 24 F N 1.919 121.902 119.950 0.054 0.000 2.120 24 F HA -0.242 4.284 4.527 -0.001 0.000 0.300 24 F C 1.916 177.752 175.800 0.059 0.000 1.095 24 F CA 1.336 59.374 58.000 0.064 0.000 1.249 24 F CB -0.372 38.662 39.000 0.057 0.000 0.995 24 F HN 0.094 nan 8.300 nan 0.000 0.480 25 D N -0.147 120.394 120.400 0.236 0.000 2.144 25 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 25 D C 2.369 178.733 176.300 0.106 0.000 0.984 25 D CA 1.399 55.485 54.000 0.144 0.000 0.834 25 D CB -0.631 40.231 40.800 0.102 0.000 0.955 25 D HN 0.260 nan 8.370 nan 0.000 0.465 26 A N 0.934 123.802 122.820 0.080 0.000 1.877 26 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 26 A C 2.414 180.027 177.584 0.048 0.000 1.186 26 A CA 0.916 52.977 52.037 0.040 0.000 0.620 26 A CB -0.805 18.197 19.000 0.005 0.000 0.822 26 A HN 0.191 nan 8.150 nan 0.000 0.443 27 L N -0.453 120.822 121.223 0.087 0.000 2.093 27 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 27 L C 2.780 179.797 176.870 0.246 0.000 1.085 27 L CA 1.323 56.255 54.840 0.153 0.000 0.755 27 L CB -0.428 41.793 42.059 0.269 0.000 0.904 27 L HN 0.317 nan 8.230 nan 0.000 0.435 28 S N -0.020 115.802 115.700 0.203 0.000 2.382 28 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 28 S C 1.699 176.377 174.600 0.130 0.000 1.027 28 S CA 1.092 59.394 58.200 0.169 0.000 0.991 28 S CB -0.254 63.026 63.200 0.133 0.000 0.823 28 S HN 0.458 nan 8.310 nan 0.000 0.469 29 N N 1.601 120.362 118.700 0.101 0.000 2.270 29 N HA 0.086 4.825 4.740 -0.001 0.000 0.181 29 N C 1.587 177.141 175.510 0.074 0.000 1.016 29 N CA 0.609 53.702 53.050 0.072 0.000 0.870 29 N CB -0.458 38.057 38.487 0.048 0.000 0.979 29 N HN 0.354 nan 8.380 nan 0.000 0.431 30 L N 0.181 121.450 121.223 0.076 0.000 2.046 30 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 30 L C 2.142 179.108 176.870 0.160 0.000 1.077 30 L CA 0.799 55.676 54.840 0.062 0.000 0.747 30 L CB -0.510 41.502 42.059 -0.077 0.000 0.896 30 L HN -0.031 nan 8.230 nan 0.000 0.432 31 V N 0.048 120.104 119.914 0.237 0.000 2.343 31 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 31 V C 2.410 178.576 176.094 0.120 0.000 1.051 31 V CA 1.734 64.160 62.300 0.209 0.000 1.036 31 V CB -0.544 31.382 31.823 0.172 0.000 0.654 31 V HN 0.435 nan 8.190 nan 0.000 0.451 32 K N -0.149 120.309 120.400 0.097 0.000 2.209 32 K HA -0.126 4.194 4.320 -0.001 0.000 0.204 32 K C 1.680 178.315 176.600 0.060 0.000 1.048 32 K CA 0.981 57.308 56.287 0.067 0.000 0.940 32 K CB -0.068 32.466 32.500 0.056 0.000 0.729 32 K HN 0.411 nan 8.250 nan 0.000 0.451 33 E N -0.113 120.127 120.200 0.066 0.000 2.463 33 E HA 0.031 4.380 4.350 -0.001 0.000 0.193 33 E C 1.735 178.374 176.600 0.065 0.000 1.041 33 E CA 0.100 56.533 56.400 0.056 0.000 0.879 33 E CB 0.532 30.260 29.700 0.047 0.000 0.997 33 E HN 0.390 nan 8.360 nan 0.000 0.478 34 G N 1.906 110.755 108.800 0.081 0.000 2.440 34 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 34 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 34 G C 1.483 176.422 174.900 0.065 0.000 1.154 34 G CA 0.813 45.964 45.100 0.086 0.000 0.767 34 G HN 0.319 nan 8.290 nan 0.000 0.552 35 N N 0.282 119.014 118.700 0.052 0.000 2.104 35 N HA -0.118 4.621 4.740 -0.001 0.000 0.190 35 N C 2.198 177.733 175.510 0.043 0.000 1.024 35 N CA 1.241 54.317 53.050 0.043 0.000 0.853 35 N CB -0.134 38.374 38.487 0.035 0.000 1.008 35 N HN 0.316 nan 8.380 nan 0.000 0.424 36 K N 0.774 121.201 120.400 0.044 0.000 2.057 36 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 36 K C 2.138 178.769 176.600 0.052 0.000 1.049 36 K CA 0.831 57.144 56.287 0.044 0.000 0.931 36 K CB -0.119 32.406 32.500 0.041 0.000 0.714 36 K HN 0.162 nan 8.250 nan 0.000 0.440 37 R N 1.301 121.837 120.500 0.060 0.000 2.081 37 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 37 R C 2.210 178.549 176.300 0.066 0.000 1.131 37 R CA 1.134 57.276 56.100 0.070 0.000 0.960 37 R CB -0.203 30.145 30.300 0.080 0.000 0.856 37 R HN 0.125 nan 8.270 nan 0.000 0.436 38 L N 0.501 121.759 121.223 0.058 0.000 2.083 38 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 38 L C 1.996 178.893 176.870 0.046 0.000 1.083 38 L CA 1.131 56.001 54.840 0.051 0.000 0.752 38 L CB -0.470 41.615 42.059 0.044 0.000 0.899 38 L HN 0.245 nan 8.230 nan 0.000 0.433 39 D N 0.266 120.693 120.400 0.044 0.000 2.117 39 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 39 D C 2.231 178.558 176.300 0.045 0.000 0.987 39 D CA 1.539 55.563 54.000 0.039 0.000 0.829 39 D CB 0.089 40.911 40.800 0.036 0.000 0.961 39 D HN 0.314 nan 8.370 nan 0.000 0.460 40 A N 0.792 123.644 122.820 0.054 0.000 1.877 40 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 40 A C 2.585 180.210 177.584 0.068 0.000 1.186 40 A CA 1.353 53.430 52.037 0.066 0.000 0.620 40 A CB -0.806 18.242 19.000 0.080 0.000 0.822 40 A HN 0.141 nan 8.150 nan 0.000 0.443 41 V N 0.922 120.875 119.914 0.065 0.000 2.295 41 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 41 V C 2.474 178.597 176.094 0.048 0.000 1.049 41 V CA 2.366 64.701 62.300 0.059 0.000 1.024 41 V CB -1.163 30.695 31.823 0.058 0.000 0.648 41 V HN 0.773 nan 8.190 nan 0.000 0.447 42 N N 0.467 119.192 118.700 0.043 0.000 2.084 42 N HA -0.192 4.548 4.740 -0.001 0.000 0.190 42 N C 1.972 177.503 175.510 0.033 0.000 1.030 42 N CA 1.767 54.837 53.050 0.035 0.000 0.849 42 N CB -0.217 38.288 38.487 0.031 0.000 1.012 42 N HN 0.384 nan 8.380 nan 0.000 0.423 43 R N -0.181 120.341 120.500 0.037 0.000 2.073 43 R HA 0.004 4.343 4.340 -0.001 0.000 0.234 43 R C 2.297 178.620 176.300 0.039 0.000 1.134 43 R CA 1.509 57.630 56.100 0.035 0.000 0.952 43 R CB -0.377 29.945 30.300 0.035 0.000 0.850 43 R HN 0.347 nan 8.270 nan 0.000 0.433 44 I N 0.024 120.625 120.570 0.052 0.000 2.202 44 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 44 I C 2.085 178.229 176.117 0.045 0.000 1.091 44 I CA 1.363 62.701 61.300 0.063 0.000 1.368 44 I CB -0.456 37.603 38.000 0.099 0.000 1.058 44 I HN 0.183 nan 8.210 nan 0.000 0.410 45 T N 0.073 114.647 114.554 0.034 0.000 2.720 45 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 45 T C 2.017 176.727 174.700 0.018 0.000 1.037 45 T CA 1.756 63.867 62.100 0.019 0.000 1.144 45 T CB -0.206 68.674 68.868 0.020 0.000 0.864 45 T HN 0.256 nan 8.240 nan 0.000 0.444 46 S N 1.426 117.139 115.700 0.021 0.000 2.469 46 S HA 0.005 4.474 4.470 -0.001 0.000 0.238 46 S C 1.413 176.023 174.600 0.016 0.000 0.998 46 S CA 0.584 58.794 58.200 0.017 0.000 0.957 46 S CB -0.120 63.090 63.200 0.018 0.000 0.764 46 S HN 0.481 nan 8.310 nan 0.000 0.514 47 N N 0.251 118.962 118.700 0.019 0.000 2.291 47 N HA 0.324 5.063 4.740 -0.001 0.000 0.244 47 N C 1.109 176.630 175.510 0.018 0.000 1.216 47 N CA 0.322 53.382 53.050 0.016 0.000 0.879 47 N CB 0.644 39.141 38.487 0.016 0.000 1.167 47 N HN 0.277 nan 8.380 nan 0.000 0.515 48 A N 0.738 123.568 122.820 0.017 0.000 1.908 48 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 48 A C 2.367 179.960 177.584 0.015 0.000 1.181 48 A CA 1.716 53.763 52.037 0.017 0.000 0.627 48 A CB -0.390 18.613 19.000 0.005 0.000 0.818 48 A HN 0.206 nan 8.150 nan 0.000 0.445 49 S N -0.449 115.259 115.700 0.012 0.000 2.368 49 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 49 S C 2.238 176.846 174.600 0.013 0.000 1.030 49 S CA 2.008 60.216 58.200 0.013 0.000 0.999 49 S CB -0.675 62.532 63.200 0.012 0.000 0.844 49 S HN 0.913 nan 8.310 nan 0.000 0.459 50 T N 0.723 115.283 114.554 0.010 0.000 2.904 50 T HA 0.124 4.473 4.350 -0.001 0.000 0.267 50 T C 1.748 176.449 174.700 0.002 0.000 1.059 50 T CA 0.659 62.763 62.100 0.007 0.000 1.137 50 T CB -0.591 68.280 68.868 0.005 0.000 0.879 50 T HN 0.304 nan 8.240 nan 0.000 0.467 51 I N 0.964 121.537 120.570 0.005 0.000 2.179 51 I HA -0.143 4.026 4.170 -0.001 0.000 0.242 51 I C 2.700 178.815 176.117 -0.003 0.000 1.088 51 I CA 0.990 62.290 61.300 -0.001 0.000 1.357 51 I CB -0.389 37.621 38.000 0.017 0.000 1.051 51 I HN 0.139 nan 8.210 nan 0.000 0.409 52 V N 0.878 120.798 119.914 0.010 0.000 2.270 52 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 52 V C 2.692 178.785 176.094 -0.001 0.000 1.043 52 V CA 2.026 64.332 62.300 0.009 0.000 1.014 52 V CB -0.979 30.858 31.823 0.022 0.000 0.645 52 V HN 0.489 nan 8.190 nan 0.000 0.447 53 A N 0.170 122.996 122.820 0.010 0.000 1.908 53 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 53 A C 2.033 179.617 177.584 0.000 0.000 1.181 53 A CA 2.405 54.453 52.037 0.018 0.000 0.627 53 A CB -0.918 18.097 19.000 0.025 0.000 0.818 53 A HN 0.705 nan 8.150 nan 0.000 0.445 54 N N -0.116 118.577 118.700 -0.012 0.000 2.142 54 N HA -0.058 4.681 4.740 -0.001 0.000 0.186 54 N C 1.965 177.442 175.510 -0.055 0.000 1.023 54 N CA 0.974 54.010 53.050 -0.024 0.000 0.852 54 N CB -0.237 38.236 38.487 -0.024 0.000 0.998 54 N HN 0.502 nan 8.380 nan 0.000 0.424 55 A N 1.146 123.925 122.820 -0.068 0.000 1.930 55 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 55 A C 2.305 179.775 177.584 -0.190 0.000 1.175 55 A CA 1.599 53.571 52.037 -0.108 0.000 0.627 55 A CB -0.734 18.213 19.000 -0.088 0.000 0.815 55 A HN 0.346 nan 8.150 nan 0.000 0.443 56 A N -0.196 122.509 122.820 -0.192 0.000 1.873 56 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 56 A C 2.243 179.574 177.584 -0.422 0.000 1.186 56 A CA 1.462 53.265 52.037 -0.390 0.000 0.616 56 A CB -0.484 18.453 19.000 -0.106 0.000 0.823 56 A HN 0.519 nan 8.150 nan 0.000 0.442 57 R N -0.587 119.858 120.500 -0.091 0.000 2.105 57 R HA -0.122 4.218 4.340 -0.001 0.000 0.239 57 R C 2.447 178.728 176.300 -0.033 0.000 1.135 57 R CA 1.229 57.346 56.100 0.028 0.000 0.967 57 R CB -0.432 29.893 30.300 0.043 0.000 0.861 57 R HN 0.536 nan 8.270 nan 0.000 0.442 58 A N 1.134 123.896 122.820 -0.097 0.000 1.873 58 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 58 A C 2.072 179.581 177.584 -0.124 0.000 1.186 58 A CA 0.964 52.950 52.037 -0.086 0.000 0.616 58 A CB -0.465 18.483 19.000 -0.085 0.000 0.823 58 A HN 0.250 nan 8.150 nan 0.000 0.442 59 L N -1.151 119.916 121.223 -0.260 0.000 2.012 59 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 59 L C 2.046 178.800 176.870 -0.193 0.000 1.073 59 L CA 2.095 56.753 54.840 -0.304 0.000 0.748 59 L CB -0.797 40.950 42.059 -0.520 0.000 0.891 59 L HN 0.324 nan 8.230 nan 0.000 0.431 60 F N -0.052 119.897 119.950 -0.001 0.000 2.407 60 F HA 0.060 4.585 4.527 -0.002 0.000 0.299 60 F C 2.479 178.281 175.800 0.002 0.000 1.097 60 F CA 0.617 58.618 58.000 0.003 0.000 1.422 60 F CB -1.598 37.407 39.000 0.009 0.000 1.067 60 F HN 0.211 nan 8.300 nan 0.000 0.539 61 A N 0.040 122.941 122.820 0.135 0.000 1.929 61 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 61 A C 2.124 179.738 177.584 0.050 0.000 1.176 61 A CA 1.323 53.408 52.037 0.080 0.000 0.628 61 A CB -0.530 18.497 19.000 0.045 0.000 0.816 61 A HN 0.396 nan 8.150 nan 0.000 0.444 62 E N -0.258 119.959 120.200 0.028 0.000 2.158 62 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 62 E C 0.204 176.820 176.600 0.027 0.000 0.982 62 E CA 0.611 57.019 56.400 0.013 0.000 0.823 62 E CB 0.013 29.706 29.700 -0.012 0.000 0.766 62 E HN 0.662 nan 8.360 nan 0.000 0.468 63 Q N 0.996 120.828 119.800 0.052 0.000 2.700 63 Q HA 0.147 4.486 4.340 -0.001 0.000 0.249 63 Q C -2.123 173.944 176.000 0.112 0.000 1.033 63 Q CA -1.523 54.321 55.803 0.068 0.000 0.804 63 Q CB 1.355 30.129 28.738 0.060 0.000 1.164 63 Q HN 0.082 nan 8.270 nan 0.000 0.500 64 P HA -0.224 nan 4.420 nan 0.000 0.226 64 P C 1.201 178.527 177.300 0.044 0.000 1.153 64 P CA 1.042 64.184 63.100 0.070 0.000 0.777 64 P CB 0.344 32.068 31.700 0.040 0.000 0.794 65 Q N 0.443 120.266 119.800 0.038 0.000 2.226 65 Q HA -0.108 4.231 4.340 -0.001 0.000 0.204 65 Q C 2.033 178.048 176.000 0.025 0.000 0.975 65 Q CA 1.193 57.007 55.803 0.017 0.000 0.866 65 Q CB -1.368 27.379 28.738 0.014 0.000 0.915 65 Q HN 0.306 nan 8.270 nan 0.000 0.440 66 L N 0.905 122.167 121.223 0.066 0.000 2.141 66 L HA -0.063 4.276 4.340 -0.001 0.000 0.209 66 L C 2.481 179.357 176.870 0.010 0.000 1.094 66 L CA 1.178 56.065 54.840 0.079 0.000 0.763 66 L CB -0.429 41.755 42.059 0.208 0.000 0.908 66 L HN 0.288 nan 8.230 nan 0.000 0.437 67 I N -4.057 116.492 120.570 -0.035 0.000 3.941 67 I HA 0.093 4.263 4.170 -0.001 0.000 0.321 67 I C 0.717 176.840 176.117 0.010 0.000 1.284 67 I CA -0.272 60.980 61.300 -0.081 0.000 1.226 67 I CB -0.144 37.733 38.000 -0.206 0.000 1.045 67 I HN 0.093 nan 8.210 nan 0.000 0.420 68 Q N 2.955 122.730 119.800 -0.043 0.000 2.395 68 Q HA 0.188 4.527 4.340 -0.001 0.000 0.271 68 Q C -2.197 173.603 176.000 -0.334 0.000 1.026 68 Q CA -1.653 54.072 55.803 -0.131 0.000 0.900 68 Q CB -0.231 28.444 28.738 -0.105 0.000 1.266 68 Q HN 0.095 nan 8.270 nan 0.000 0.430 69 P HA -0.104 nan 4.420 nan 0.000 0.261 69 P C 0.394 177.345 177.300 -0.581 0.000 1.183 69 P CA 1.445 63.763 63.100 -1.303 0.000 0.761 69 P CB 0.282 31.479 31.700 -0.839 0.000 0.785 70 G N 2.055 110.620 108.800 -0.391 0.000 2.213 70 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.226 70 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.226 70 G C 0.610 175.502 174.900 -0.013 0.000 0.992 70 G CA -0.217 44.826 45.100 -0.096 0.000 0.632 70 G HN 0.862 nan 8.290 nan 0.000 0.511 76 Y N 2.750 122.987 120.300 -0.105 0.000 2.346 76 Y HA 0.457 5.006 4.550 -0.002 0.000 0.330 76 Y C 0.772 176.631 175.900 -0.068 0.000 1.178 76 Y CA 1.309 59.351 58.100 -0.097 0.000 1.331 76 Y CB 0.580 39.000 38.460 -0.068 0.000 1.253 76 Y HN 1.368 nan 8.280 nan 0.000 0.529 77 T N 1.161 115.135 114.554 -0.966 0.000 0.541 77 T HA -0.195 4.154 4.350 -0.001 0.000 0.774 77 T C 0.135 174.634 174.700 -0.334 0.000 0.992 77 T CA 0.304 61.981 62.100 -0.706 0.000 4.077 77 T CB -1.357 67.225 68.868 -0.476 0.000 2.303 77 T HN 0.929 nan 8.240 nan 0.000 0.398 78 N N 0.556 119.112 118.700 -0.240 0.000 2.244 78 N HA -0.088 4.652 4.740 -0.001 0.000 0.183 78 N C 2.163 177.615 175.510 -0.097 0.000 1.016 78 N CA 0.993 53.958 53.050 -0.141 0.000 0.866 78 N CB -0.141 38.284 38.487 -0.104 0.000 0.980 78 N HN 0.622 nan 8.380 nan 0.000 0.430 79 R N 1.405 121.847 120.500 -0.097 0.000 2.092 79 R HA 0.013 4.352 4.340 -0.001 0.000 0.231 79 R C 1.940 178.216 176.300 -0.039 0.000 1.119 79 R CA 1.019 57.086 56.100 -0.055 0.000 0.970 79 R CB 0.129 30.400 30.300 -0.048 0.000 0.864 79 R HN 0.186 nan 8.270 nan 0.000 0.440 80 R N -0.170 120.294 120.500 -0.061 0.000 2.090 80 R HA -0.093 4.246 4.340 -0.001 0.000 0.228 80 R C 2.220 178.510 176.300 -0.016 0.000 1.110 80 R CA 1.310 57.393 56.100 -0.028 0.000 0.973 80 R CB -0.300 29.979 30.300 -0.034 0.000 0.869 80 R HN 0.222 nan 8.270 nan 0.000 0.440 81 M N 0.890 120.455 119.600 -0.058 0.000 2.132 81 M HA -0.042 4.437 4.480 -0.001 0.000 0.263 81 M C 2.082 178.394 176.300 0.020 0.000 1.065 81 M CA 1.674 56.947 55.300 -0.045 0.000 1.122 81 M CB -0.397 32.136 32.600 -0.112 0.000 1.365 81 M HN 0.084 nan 8.290 nan 0.000 0.411 82 A N -0.147 122.675 122.820 0.003 0.000 1.902 82 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 82 A C 2.395 180.005 177.584 0.044 0.000 1.181 82 A CA 2.146 54.197 52.037 0.022 0.000 0.623 82 A CB -1.479 17.524 19.000 0.005 0.000 0.818 82 A HN 0.660 nan 8.150 nan 0.000 0.443 83 A N -1.137 121.709 122.820 0.043 0.000 1.902 83 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 83 A C 2.413 180.053 177.584 0.094 0.000 1.181 83 A CA 1.710 53.786 52.037 0.065 0.000 0.623 83 A CB -1.396 17.642 19.000 0.063 0.000 0.818 83 A HN 0.851 nan 8.150 nan 0.000 0.443 84 C N -0.463 118.898 119.300 0.102 0.000 2.453 84 C HA -0.010 4.449 4.460 -0.001 0.000 0.277 84 C C 2.603 177.671 174.990 0.130 0.000 1.262 84 C CA 1.150 60.247 59.018 0.132 0.000 1.718 84 C CB -1.565 26.285 27.740 0.183 0.000 2.031 84 C HN 0.577 nan 8.230 nan 0.000 0.480 85 L N 0.673 121.972 121.223 0.126 0.000 2.083 85 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 85 L C 3.020 179.937 176.870 0.077 0.000 1.083 85 L CA 1.858 56.760 54.840 0.104 0.000 0.752 85 L CB -0.846 41.270 42.059 0.095 0.000 0.899 85 L HN 0.422 nan 8.230 nan 0.000 0.433 86 R N 0.399 120.944 120.500 0.074 0.000 2.073 86 R HA -0.190 4.149 4.340 -0.001 0.000 0.234 86 R C 1.779 178.126 176.300 0.079 0.000 1.134 86 R CA 2.066 58.205 56.100 0.065 0.000 0.952 86 R CB -0.198 30.139 30.300 0.061 0.000 0.850 86 R HN 0.286 nan 8.270 nan 0.000 0.433 87 D N 0.404 120.867 120.400 0.105 0.000 2.123 87 D HA -0.176 4.464 4.640 -0.001 0.000 0.196 87 D C 1.983 178.352 176.300 0.114 0.000 0.992 87 D CA 1.532 55.612 54.000 0.133 0.000 0.833 87 D CB -0.156 40.767 40.800 0.204 0.000 0.954 87 D HN 0.316 nan 8.370 nan 0.000 0.455 88 M N -0.008 119.648 119.600 0.093 0.000 2.117 88 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 88 M C 2.175 178.512 176.300 0.062 0.000 1.065 88 M CA 1.237 56.582 55.300 0.075 0.000 1.114 88 M CB -0.169 32.461 32.600 0.050 0.000 1.361 88 M HN -0.015 nan 8.290 nan 0.000 0.408 89 E N 0.801 121.029 120.200 0.047 0.000 2.152 89 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 89 E C 1.864 178.459 176.600 -0.007 0.000 0.983 89 E CA 0.806 57.216 56.400 0.017 0.000 0.818 89 E CB 0.056 29.762 29.700 0.011 0.000 0.758 89 E HN 0.470 nan 8.360 nan 0.000 0.467 90 I N 0.689 121.279 120.570 0.032 0.000 2.179 90 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 90 I C 2.239 178.418 176.117 0.103 0.000 1.088 90 I CA 0.996 62.333 61.300 0.062 0.000 1.357 90 I CB -0.169 37.914 38.000 0.137 0.000 1.051 90 I HN 0.194 nan 8.210 nan 0.000 0.409 91 I N 0.089 120.718 120.570 0.100 0.000 2.226 91 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 91 I C 2.513 178.631 176.117 0.000 0.000 1.100 91 I CA 1.158 62.508 61.300 0.084 0.000 1.374 91 I CB -0.293 37.764 38.000 0.095 0.000 1.057 91 I HN 0.241 nan 8.210 nan 0.000 0.413 92 L N 1.122 122.346 121.223 0.001 0.000 2.046 92 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 92 L C 2.634 179.396 176.870 -0.179 0.000 1.077 92 L CA 1.746 56.569 54.840 -0.029 0.000 0.747 92 L CB -0.670 41.418 42.059 0.048 0.000 0.896 92 L HN 0.094 nan 8.230 nan 0.000 0.432 93 R N -1.871 118.472 120.500 -0.262 0.000 2.080 93 R HA -0.238 4.101 4.340 -0.001 0.000 0.236 93 R C 2.296 178.024 176.300 -0.953 0.000 1.137 93 R CA 2.160 57.914 56.100 -0.577 0.000 0.943 93 R CB -0.597 29.333 30.300 -0.617 0.000 0.846 93 R HN 0.397 nan 8.270 nan 0.000 0.431 94 Y N -0.184 119.763 120.300 -0.589 0.000 2.293 94 Y HA -0.141 4.410 4.550 0.002 0.000 0.291 94 Y C 2.233 177.920 175.900 -0.355 0.000 1.137 94 Y CA 1.082 58.892 58.100 -0.484 0.000 1.202 94 Y CB -0.130 38.202 38.460 -0.213 0.000 0.990 94 Y HN -0.078 nan 8.280 nan 0.000 0.537 95 V N -0.330 119.439 119.914 -0.241 0.000 2.358 95 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 95 V C 2.449 178.361 176.094 -0.304 0.000 1.047 95 V CA 2.363 64.449 62.300 -0.356 0.000 1.035 95 V CB -1.209 30.218 31.823 -0.660 0.000 0.658 95 V HN 0.621 nan 8.190 nan 0.000 0.452 96 T N -2.457 111.944 114.554 -0.256 0.000 2.867 96 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 96 T C 1.860 176.549 174.700 -0.018 0.000 1.057 96 T CA 1.440 63.466 62.100 -0.124 0.000 1.136 96 T CB -0.507 68.303 68.868 -0.096 0.000 0.874 96 T HN 0.388 nan 8.240 nan 0.000 0.466 97 Y N 2.232 122.447 120.300 -0.142 0.000 2.181 97 Y HA 0.252 4.800 4.550 -0.002 0.000 0.288 97 Y C 3.105 178.909 175.900 -0.160 0.000 1.146 97 Y CA -0.092 57.936 58.100 -0.121 0.000 1.164 97 Y CB -1.476 36.930 38.460 -0.090 0.000 0.982 97 Y HN 0.368 nan 8.280 nan 0.000 0.515 98 A N 0.201 122.950 122.820 -0.117 0.000 1.933 98 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 98 A C 2.350 179.670 177.584 -0.440 0.000 1.175 98 A CA 1.639 53.412 52.037 -0.440 0.000 0.628 98 A CB -1.077 17.369 19.000 -0.923 0.000 0.814 98 A HN 0.434 nan 8.150 nan 0.000 0.444 99 I N -0.971 119.444 120.570 -0.258 0.000 2.226 99 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 99 I C 2.436 178.581 176.117 0.047 0.000 1.100 99 I CA 1.244 62.554 61.300 0.017 0.000 1.374 99 I CB -0.312 37.738 38.000 0.083 0.000 1.057 99 I HN 0.378 nan 8.210 nan 0.000 0.413 100 L N 1.164 122.406 121.223 0.033 0.000 2.046 100 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 100 L C 2.484 179.387 176.870 0.055 0.000 1.077 100 L CA 2.103 56.975 54.840 0.054 0.000 0.747 100 L CB -0.601 41.491 42.059 0.055 0.000 0.896 100 L HN 0.177 nan 8.230 nan 0.000 0.432 101 A N -1.036 121.797 122.820 0.022 0.000 2.016 101 A HA 0.248 4.567 4.320 -0.001 0.000 0.217 101 A C 1.814 179.415 177.584 0.028 0.000 1.162 101 A CA 0.866 52.920 52.037 0.029 0.000 0.662 101 A CB -0.953 18.044 19.000 -0.005 0.000 0.812 101 A HN 0.871 nan 8.150 nan 0.000 0.450 102 G N -1.018 107.802 108.800 0.033 0.000 2.160 102 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.251 102 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.251 102 G C -0.215 174.739 174.900 0.090 0.000 1.008 102 G CA 0.701 45.850 45.100 0.081 0.000 0.724 102 G HN 0.842 nan 8.290 nan 0.000 0.514 103 D N -1.885 118.539 120.400 0.041 0.000 2.837 103 D HA 0.565 5.204 4.640 -0.001 0.000 0.220 103 D C 1.118 177.385 176.300 -0.055 0.000 1.236 103 D CA 0.255 54.282 54.000 0.045 0.000 0.838 103 D CB 0.797 41.602 40.800 0.009 0.000 1.647 103 D HN 0.277 nan 8.370 nan 0.000 0.486 104 S N 0.821 116.546 115.700 0.040 0.000 2.593 104 S HA -0.032 4.437 4.470 -0.001 0.000 0.217 104 S C 1.789 176.372 174.600 -0.028 0.000 0.966 104 S CA 0.752 58.934 58.200 -0.029 0.000 0.914 104 S CB -0.316 62.971 63.200 0.146 0.000 0.776 104 S HN 0.452 nan 8.310 nan 0.000 0.523 105 S N 1.917 117.610 115.700 -0.012 0.000 2.372 105 S HA -0.168 4.302 4.470 -0.001 0.000 0.227 105 S C 1.781 176.372 174.600 -0.015 0.000 1.044 105 S CA 1.275 59.469 58.200 -0.011 0.000 1.050 105 S CB -1.285 61.912 63.200 -0.006 0.000 0.901 105 S HN 0.467 nan 8.310 nan 0.000 0.447 106 V N 1.342 121.255 119.914 -0.000 0.000 2.407 106 V HA -0.066 4.053 4.120 -0.001 0.000 0.248 106 V C 2.349 178.464 176.094 0.036 0.000 1.055 106 V CA 1.956 64.286 62.300 0.050 0.000 1.049 106 V CB -0.539 31.356 31.823 0.120 0.000 0.662 106 V HN 0.555 nan 8.190 nan 0.000 0.455 107 L N 0.597 121.821 121.223 0.002 0.000 2.027 107 L HA -0.111 4.229 4.340 -0.001 0.000 0.206 107 L C 2.218 179.014 176.870 -0.123 0.000 1.074 107 L CA 2.500 57.305 54.840 -0.058 0.000 0.745 107 L CB -1.095 40.918 42.059 -0.078 0.000 0.898 107 L HN 0.377 nan 8.230 nan 0.000 0.433 108 D N -0.262 120.093 120.400 -0.075 0.000 2.097 108 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 108 D C 1.724 177.966 176.300 -0.097 0.000 0.989 108 D CA 1.594 55.553 54.000 -0.070 0.000 0.827 108 D CB -0.233 40.547 40.800 -0.033 0.000 0.966 108 D HN 0.412 nan 8.370 nan 0.000 0.456 109 D N 0.569 120.916 120.400 -0.088 0.000 2.084 109 D HA -0.063 4.576 4.640 -0.001 0.000 0.196 109 D C 1.835 178.052 176.300 -0.138 0.000 0.985 109 D CA 0.871 54.818 54.000 -0.088 0.000 0.826 109 D CB -0.158 40.610 40.800 -0.052 0.000 0.978 109 D HN 0.172 nan 8.370 nan 0.000 0.456 110 R N -0.996 119.378 120.500 -0.210 0.000 2.317 110 R HA 0.238 4.577 4.340 -0.001 0.000 0.208 110 R C 1.048 177.002 176.300 -0.577 0.000 0.914 110 R CA -0.057 55.858 56.100 -0.308 0.000 1.060 110 R CB 0.471 30.655 30.300 -0.194 0.000 1.015 110 R HN 0.218 nan 8.270 nan 0.000 0.498 111 C N -1.439 117.551 119.300 -0.517 0.000 3.095 111 C HA 0.221 4.681 4.460 -0.001 0.000 0.350 111 C C 2.014 176.855 174.990 -0.249 0.000 2.039 111 C CA -0.236 58.495 59.018 -0.478 0.000 1.926 111 C CB -0.353 26.988 27.740 -0.665 0.000 1.978 111 C HN 0.326 nan 8.230 nan 0.000 0.639 112 L N 2.183 123.291 121.223 -0.191 0.000 1.970 112 L HA -0.064 4.275 4.340 -0.001 0.000 0.212 112 L C 0.277 177.088 176.870 -0.099 0.000 1.071 112 L CA 1.496 56.271 54.840 -0.109 0.000 0.751 112 L CB -1.155 40.864 42.059 -0.068 0.000 0.889 112 L HN 0.502 nan 8.230 nan 0.000 0.432 113 N N 0.792 119.434 118.700 -0.098 0.000 2.414 113 N HA 0.135 4.874 4.740 -0.001 0.000 0.268 113 N C 0.978 176.436 175.510 -0.086 0.000 1.286 113 N CA 1.193 54.197 53.050 -0.076 0.000 0.896 113 N CB 0.648 39.094 38.487 -0.067 0.000 1.093 113 N HN 0.457 nan 8.380 nan 0.000 0.480 114 G N 0.999 109.756 108.800 -0.072 0.000 2.195 114 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.246 114 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.246 114 G C 0.808 175.637 174.900 -0.118 0.000 0.984 114 G CA 0.266 45.318 45.100 -0.080 0.000 0.633 114 G HN 0.503 nan 8.290 nan 0.000 0.525 115 L N 1.272 122.407 121.223 -0.146 0.000 2.093 115 L HA 0.289 4.628 4.340 -0.001 0.000 0.208 115 L C 2.659 179.389 176.870 -0.234 0.000 1.085 115 L CA 2.847 57.532 54.840 -0.258 0.000 0.755 115 L CB -0.601 41.315 42.059 -0.237 0.000 0.904 115 L HN 0.432 nan 8.230 nan 0.000 0.435 116 R N -0.467 119.995 120.500 -0.064 0.000 2.081 116 R HA -0.206 4.133 4.340 -0.001 0.000 0.235 116 R C 1.946 178.264 176.300 0.030 0.000 1.131 116 R CA 1.875 57.999 56.100 0.040 0.000 0.960 116 R CB -0.094 30.231 30.300 0.043 0.000 0.856 116 R HN 0.368 nan 8.270 nan 0.000 0.436 117 E N -0.507 119.684 120.200 -0.015 0.000 2.204 117 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 117 E C 1.835 178.424 176.600 -0.018 0.000 0.989 117 E CA 1.631 58.027 56.400 -0.008 0.000 0.824 117 E CB -0.109 29.580 29.700 -0.019 0.000 0.756 117 E HN 0.321 nan 8.360 nan 0.000 0.477 118 T N 0.004 114.507 114.554 -0.084 0.000 2.777 118 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 118 T C 1.145 175.831 174.700 -0.023 0.000 1.040 118 T CA 1.034 63.066 62.100 -0.113 0.000 1.141 118 T CB -0.324 68.393 68.868 -0.251 0.000 0.868 118 T HN 0.160 nan 8.240 nan 0.000 0.444 119 Y N 1.963 122.269 120.300 0.009 0.000 2.242 119 Y HA -0.016 4.534 4.550 -0.001 0.000 0.291 119 Y C 2.653 178.562 175.900 0.015 0.000 1.137 119 Y CA 0.236 58.346 58.100 0.015 0.000 1.181 119 Y CB -0.752 37.718 38.460 0.017 0.000 0.989 119 Y HN 0.327 nan 8.280 nan 0.000 0.527 120 Q N -0.596 119.305 119.800 0.168 0.000 2.084 120 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 120 Q C 2.531 178.574 176.000 0.073 0.000 0.978 120 Q CA 1.397 57.259 55.803 0.098 0.000 0.844 120 Q CB -0.353 28.425 28.738 0.067 0.000 0.898 120 Q HN 0.472 nan 8.270 nan 0.000 0.426 121 A N 0.721 123.578 122.820 0.063 0.000 1.969 121 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 121 A C 2.004 179.621 177.584 0.055 0.000 1.169 121 A CA 1.005 53.069 52.037 0.045 0.000 0.635 121 A CB -0.424 18.592 19.000 0.027 0.000 0.810 121 A HN 0.266 nan 8.150 nan 0.000 0.445 122 L N -1.935 119.337 121.223 0.082 0.000 2.209 122 L HA 0.177 4.516 4.340 -0.001 0.000 0.207 122 L C 1.824 178.740 176.870 0.076 0.000 1.094 122 L CA 0.781 55.673 54.840 0.087 0.000 0.790 122 L CB -0.215 41.923 42.059 0.132 0.000 0.932 122 L HN 0.575 nan 8.230 nan 0.000 0.447 123 G N -0.314 108.534 108.800 0.080 0.000 2.144 123 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 123 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 123 G C 0.249 175.174 174.900 0.042 0.000 0.988 123 G CA 0.012 45.144 45.100 0.054 0.000 0.659 123 G HN 0.212 nan 8.290 nan 0.000 0.522 124 T N 3.638 118.226 114.554 0.055 0.000 2.814 124 T HA 0.483 4.832 4.350 -0.001 0.000 0.297 124 T C -1.853 172.788 174.700 -0.098 0.000 0.956 124 T CA -0.398 61.680 62.100 -0.037 0.000 1.123 124 T CB 1.710 70.520 68.868 -0.097 0.000 0.902 124 T HN 0.210 nan 8.240 nan 0.000 0.528 125 P HA 0.148 nan 4.420 nan 0.000 0.268 125 P C 1.119 178.327 177.300 -0.152 0.000 1.282 125 P CA -0.140 62.910 63.100 -0.084 0.000 0.880 125 P CB 0.430 32.101 31.700 -0.049 0.000 0.971 126 G N 3.736 112.470 108.800 -0.110 0.000 2.450 126 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 126 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 126 G C 1.578 176.448 174.900 -0.050 0.000 1.130 126 G CA 0.927 45.974 45.100 -0.088 0.000 0.760 126 G HN 0.534 nan 8.290 nan 0.000 0.557 127 S N 0.642 116.323 115.700 -0.031 0.000 2.382 127 S HA -0.096 4.374 4.470 -0.001 0.000 0.228 127 S C 2.406 176.986 174.600 -0.032 0.000 1.027 127 S CA 1.721 59.910 58.200 -0.018 0.000 0.991 127 S CB -0.408 62.786 63.200 -0.010 0.000 0.823 127 S HN 0.233 nan 8.310 nan 0.000 0.469 128 S N 1.342 117.011 115.700 -0.051 0.000 2.406 128 S HA 0.048 4.518 4.470 -0.001 0.000 0.228 128 S C 1.937 176.493 174.600 -0.073 0.000 1.020 128 S CA 0.985 59.153 58.200 -0.054 0.000 0.965 128 S CB -0.488 62.688 63.200 -0.041 0.000 0.798 128 S HN 0.428 nan 8.310 nan 0.000 0.488 129 V N 2.189 122.040 119.914 -0.105 0.000 2.343 129 V HA -0.188 3.931 4.120 -0.001 0.000 0.247 129 V C 2.664 178.744 176.094 -0.023 0.000 1.051 129 V CA 1.643 63.887 62.300 -0.094 0.000 1.036 129 V CB -1.220 30.503 31.823 -0.166 0.000 0.654 129 V HN 0.535 nan 8.190 nan 0.000 0.451 130 A N -0.165 122.649 122.820 -0.009 0.000 1.933 130 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 130 A C 2.397 179.982 177.584 0.001 0.000 1.175 130 A CA 2.052 54.099 52.037 0.017 0.000 0.628 130 A CB -0.651 18.361 19.000 0.019 0.000 0.814 130 A HN 0.346 nan 8.150 nan 0.000 0.444 131 V N -0.200 119.699 119.914 -0.025 0.000 2.343 131 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 131 V C 3.053 179.113 176.094 -0.056 0.000 1.051 131 V CA 1.916 64.192 62.300 -0.041 0.000 1.036 131 V CB -1.225 30.567 31.823 -0.052 0.000 0.654 131 V HN 0.623 nan 8.190 nan 0.000 0.451 132 A N -0.064 122.716 122.820 -0.067 0.000 1.902 132 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 132 A C 2.182 179.749 177.584 -0.029 0.000 1.181 132 A CA 1.978 53.967 52.037 -0.080 0.000 0.623 132 A CB -0.551 18.394 19.000 -0.091 0.000 0.818 132 A HN 0.509 nan 8.150 nan 0.000 0.443 133 I N -0.519 120.064 120.570 0.022 0.000 2.226 133 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 133 I C 2.656 178.796 176.117 0.038 0.000 1.100 133 I CA 1.177 62.535 61.300 0.097 0.000 1.374 133 I CB -0.352 37.736 38.000 0.147 0.000 1.057 133 I HN 0.332 nan 8.210 nan 0.000 0.413 134 Q N 0.975 120.770 119.800 -0.008 0.000 2.124 134 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 134 Q C 2.141 178.062 176.000 -0.132 0.000 0.977 134 Q CA 1.453 57.217 55.803 -0.066 0.000 0.850 134 Q CB -0.290 28.423 28.738 -0.041 0.000 0.901 134 Q HN 0.545 nan 8.270 nan 0.000 0.429 135 K N -0.040 120.295 120.400 -0.108 0.000 2.057 135 K HA 0.008 4.327 4.320 -0.001 0.000 0.206 135 K C 2.219 178.722 176.600 -0.162 0.000 1.050 135 K CA 0.958 57.172 56.287 -0.122 0.000 0.935 135 K CB -0.075 32.363 32.500 -0.103 0.000 0.715 135 K HN 0.184 nan 8.250 nan 0.000 0.439 136 M N 0.887 120.394 119.600 -0.155 0.000 2.175 136 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 136 M C 2.286 178.281 176.300 -0.509 0.000 1.063 136 M CA 1.390 56.585 55.300 -0.175 0.000 1.119 136 M CB -0.277 32.331 32.600 0.013 0.000 1.377 136 M HN 0.083 nan 8.290 nan 0.000 0.415 137 K N 1.036 120.903 120.400 -0.887 0.000 1.988 137 K HA -0.242 4.077 4.320 -0.001 0.000 0.221 137 K C 1.467 177.695 176.600 -0.620 0.000 1.053 137 K CA 2.283 57.767 56.287 -1.338 0.000 0.959 137 K CB -0.172 31.880 32.500 -0.746 0.000 0.728 137 K HN 0.234 nan 8.250 nan 0.000 0.447 138 D N 0.033 120.219 120.400 -0.357 0.000 2.133 138 D HA -0.199 4.440 4.640 -0.001 0.000 0.195 138 D C 1.810 178.010 176.300 -0.167 0.000 0.997 138 D CA 1.557 55.433 54.000 -0.206 0.000 0.840 138 D CB -0.260 40.456 40.800 -0.140 0.000 0.947 138 D HN 0.458 nan 8.370 nan 0.000 0.452 139 A N 1.129 123.847 122.820 -0.170 0.000 1.898 139 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 139 A C 2.365 179.896 177.584 -0.089 0.000 1.181 139 A CA 2.029 54.002 52.037 -0.107 0.000 0.620 139 A CB -0.630 18.318 19.000 -0.087 0.000 0.819 139 A HN 0.239 nan 8.150 nan 0.000 0.442 140 A N 0.008 122.750 122.820 -0.130 0.000 1.902 140 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 140 A C 2.115 179.695 177.584 -0.006 0.000 1.181 140 A CA 1.567 53.585 52.037 -0.032 0.000 0.623 140 A CB -0.594 18.431 19.000 0.041 0.000 0.818 140 A HN 0.497 nan 8.150 nan 0.000 0.443 141 I N -0.432 120.102 120.570 -0.060 0.000 2.315 141 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 141 I C 2.943 179.051 176.117 -0.014 0.000 1.117 141 I CA 0.905 62.195 61.300 -0.016 0.000 1.404 141 I CB -0.341 37.635 38.000 -0.040 0.000 1.071 141 I HN 0.362 nan 8.210 nan 0.000 0.419 142 A N 1.076 123.876 122.820 -0.034 0.000 1.933 142 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 142 A C 2.285 179.864 177.584 -0.008 0.000 1.175 142 A CA 1.478 53.501 52.037 -0.023 0.000 0.628 142 A CB -0.690 18.290 19.000 -0.033 0.000 0.814 142 A HN 0.372 nan 8.150 nan 0.000 0.444 143 I N -0.596 119.971 120.570 -0.005 0.000 2.233 143 I HA -0.203 3.967 4.170 -0.001 0.000 0.243 143 I C 2.945 179.073 176.117 0.019 0.000 1.093 143 I CA 0.962 62.266 61.300 0.008 0.000 1.380 143 I CB -0.301 37.706 38.000 0.011 0.000 1.067 143 I HN 0.345 nan 8.210 nan 0.000 0.413 144 A N 0.370 123.208 122.820 0.030 0.000 1.930 144 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 144 A C 1.831 179.434 177.584 0.032 0.000 1.175 144 A CA 1.901 53.963 52.037 0.041 0.000 0.627 144 A CB -0.584 18.455 19.000 0.065 0.000 0.815 144 A HN 0.430 nan 8.150 nan 0.000 0.443 145 N N 0.361 119.075 118.700 0.023 0.000 2.279 145 N HA 0.045 4.784 4.740 -0.001 0.000 0.226 145 N C -0.636 174.881 175.510 0.011 0.000 1.126 145 N CA -0.197 52.863 53.050 0.017 0.000 0.846 145 N CB -0.059 38.437 38.487 0.013 0.000 1.050 145 N HN 0.261 nan 8.380 nan 0.000 0.502 146 D N 0.639 121.045 120.400 0.011 0.000 2.339 146 D HA 0.061 4.700 4.640 -0.001 0.000 0.256 146 D C -1.409 174.896 176.300 0.009 0.000 1.214 146 D CA -1.828 52.177 54.000 0.007 0.000 0.877 146 D CB 1.466 42.270 40.800 0.006 0.000 1.111 146 D HN 0.203 nan 8.370 nan 0.000 0.478 147 P HA -0.130 nan 4.420 nan 0.000 0.220 147 P C 0.061 177.365 177.300 0.007 0.000 1.148 147 P CA 0.404 63.509 63.100 0.007 0.000 0.803 147 P CB 0.279 31.983 31.700 0.005 0.000 0.782 148 N N 0.609 119.313 118.700 0.007 0.000 2.492 148 N HA 0.214 4.953 4.740 -0.001 0.000 0.262 148 N C 1.404 176.919 175.510 0.008 0.000 1.202 148 N CA 1.353 54.407 53.050 0.006 0.000 0.926 148 N CB -0.529 37.961 38.487 0.005 0.000 1.078 148 N HN 0.146 nan 8.380 nan 0.000 0.454 149 G N 0.928 109.732 108.800 0.008 0.000 2.221 149 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.265 149 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.265 149 G C -0.056 174.850 174.900 0.011 0.000 1.041 149 G CA 0.403 45.509 45.100 0.009 0.000 0.807 149 G HN 0.633 nan 8.290 nan 0.000 0.502 150 I N -0.865 119.712 120.570 0.011 0.000 2.842 150 I HA 0.414 4.583 4.170 -0.001 0.000 0.297 150 I C 0.169 176.293 176.117 0.012 0.000 1.380 150 I CA -0.793 60.514 61.300 0.013 0.000 1.018 150 I CB 1.614 39.623 38.000 0.015 0.000 1.311 150 I HN 0.014 nan 8.210 nan 0.000 0.439 151 T N 6.992 121.554 114.554 0.013 0.000 2.829 151 T HA 0.174 4.524 4.350 -0.001 0.000 0.293 151 T C -2.344 172.364 174.700 0.013 0.000 0.970 151 T CA -0.293 61.814 62.100 0.012 0.000 1.168 151 T CB -0.192 68.684 68.868 0.013 0.000 0.911 151 T HN 0.311 nan 8.240 nan 0.000 0.535 152 P HA 0.411 nan 4.420 nan 0.000 0.265 152 P C 0.238 177.545 177.300 0.012 0.000 1.187 152 P CA 0.224 63.331 63.100 0.010 0.000 0.766 152 P CB 0.447 32.152 31.700 0.009 0.000 0.820 153 G N 0.866 109.673 108.800 0.012 0.000 2.338 153 G HA2 0.362 4.321 3.960 -0.001 0.000 0.295 153 G HA3 0.362 4.321 3.960 -0.001 0.000 0.295 153 G C -2.090 172.817 174.900 0.013 0.000 1.461 153 G CA -0.664 44.443 45.100 0.013 0.000 0.817 153 G HN 0.496 nan 8.290 nan 0.000 0.556 154 D N -0.888 119.520 120.400 0.013 0.000 2.317 154 D HA 0.505 5.145 4.640 -0.001 0.000 0.234 154 D C 0.667 176.976 176.300 0.015 0.000 1.112 154 D CA -0.381 53.626 54.000 0.012 0.000 0.840 154 D CB 0.738 41.544 40.800 0.010 0.000 1.078 154 D HN 0.376 nan 8.370 nan 0.000 0.486 155 C N 3.042 122.351 119.300 0.015 0.000 2.863 155 C HA 0.129 4.588 4.460 -0.001 0.000 0.284 155 C C 2.214 177.213 174.990 0.016 0.000 1.426 155 C CA 0.122 59.152 59.018 0.019 0.000 1.782 155 C CB -1.609 26.146 27.740 0.025 0.000 2.554 155 C HN 0.766 nan 8.230 nan 0.000 0.566 156 S N 2.218 117.923 115.700 0.010 0.000 2.370 156 S HA -0.187 4.282 4.470 -0.001 0.000 0.226 156 S C 2.054 176.654 174.600 0.001 0.000 1.033 156 S CA 1.604 59.807 58.200 0.005 0.000 1.011 156 S CB -0.452 62.748 63.200 0.001 0.000 0.852 156 S HN 0.645 nan 8.310 nan 0.000 0.457 157 A N 1.920 124.740 122.820 0.001 0.000 1.877 157 A HA 0.049 4.368 4.320 -0.001 0.000 0.216 157 A C 2.278 179.857 177.584 -0.007 0.000 1.186 157 A CA 1.663 53.696 52.037 -0.006 0.000 0.620 157 A CB -0.959 18.039 19.000 -0.004 0.000 0.822 157 A HN 0.545 nan 8.150 nan 0.000 0.443 158 L N -0.953 120.275 121.223 0.009 0.000 2.046 158 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 158 L C 2.278 179.163 176.870 0.025 0.000 1.077 158 L CA 1.959 56.813 54.840 0.022 0.000 0.747 158 L CB -0.490 41.593 42.059 0.040 0.000 0.896 158 L HN 0.291 nan 8.230 nan 0.000 0.432 159 M N -1.185 118.429 119.600 0.023 0.000 2.213 159 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 159 M C 2.353 178.660 176.300 0.011 0.000 1.062 159 M CA 1.362 56.680 55.300 0.030 0.000 1.105 159 M CB -1.452 31.160 32.600 0.021 0.000 1.385 159 M HN 0.269 nan 8.290 nan 0.000 0.417 160 S N 0.113 115.805 115.700 -0.014 0.000 2.383 160 S HA -0.149 4.320 4.470 -0.001 0.000 0.227 160 S C 1.872 176.420 174.600 -0.086 0.000 1.026 160 S CA 1.176 59.354 58.200 -0.037 0.000 0.981 160 S CB -0.185 62.992 63.200 -0.038 0.000 0.818 160 S HN 0.523 nan 8.310 nan 0.000 0.472 161 E N 0.958 121.091 120.200 -0.112 0.000 2.051 161 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 161 E C 1.949 178.320 176.600 -0.381 0.000 0.991 161 E CA 1.002 57.243 56.400 -0.265 0.000 0.799 161 E CB -0.157 29.443 29.700 -0.167 0.000 0.748 161 E HN 0.470 nan 8.360 nan 0.000 0.449 162 I N 0.994 121.523 120.570 -0.070 0.000 2.226 162 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 162 I C 2.628 178.873 176.117 0.213 0.000 1.100 162 I CA 1.027 62.413 61.300 0.144 0.000 1.374 162 I CB -0.390 37.748 38.000 0.231 0.000 1.057 162 I HN 0.169 nan 8.210 nan 0.000 0.413 163 A N 1.015 123.912 122.820 0.129 0.000 1.940 163 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 163 A C 2.441 180.086 177.584 0.102 0.000 1.176 163 A CA 1.957 54.082 52.037 0.147 0.000 0.631 163 A CB -1.445 17.580 19.000 0.042 0.000 0.814 163 A HN 0.477 nan 8.150 nan 0.000 0.446 164 G N -1.528 107.233 108.800 -0.065 0.000 2.440 164 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 164 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 164 G C 1.416 176.284 174.900 -0.053 0.000 1.154 164 G CA 1.246 46.274 45.100 -0.120 0.000 0.767 164 G HN 0.532 nan 8.290 nan 0.000 0.552 165 Y N -0.127 120.193 120.300 0.034 0.000 2.200 165 Y HA 0.093 4.642 4.550 -0.002 0.000 0.290 165 Y C 2.492 178.357 175.900 -0.059 0.000 1.137 165 Y CA 0.217 58.287 58.100 -0.051 0.000 1.163 165 Y CB -0.870 37.504 38.460 -0.144 0.000 0.988 165 Y HN 0.173 nan 8.280 nan 0.000 0.518 166 F N 0.559 120.603 119.950 0.156 0.000 2.134 166 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 166 F C 2.119 177.954 175.800 0.059 0.000 1.097 166 F CA 1.628 59.682 58.000 0.090 0.000 1.264 166 F CB -0.495 38.539 39.000 0.057 0.000 1.001 166 F HN 0.043 nan 8.300 nan 0.000 0.479 167 D N -0.426 120.112 120.400 0.230 0.000 2.178 167 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 167 D C 2.317 178.676 176.300 0.098 0.000 0.980 167 D CA 0.822 54.898 54.000 0.128 0.000 0.842 167 D CB -0.406 40.440 40.800 0.077 0.000 0.948 167 D HN 0.229 nan 8.370 nan 0.000 0.472 168 R N 0.705 121.265 120.500 0.099 0.000 2.081 168 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 168 R C 2.127 178.470 176.300 0.072 0.000 1.131 168 R CA 1.356 57.503 56.100 0.079 0.000 0.960 168 R CB -0.056 30.303 30.300 0.099 0.000 0.856 168 R HN 0.083 nan 8.270 nan 0.000 0.436 169 A N 0.575 123.445 122.820 0.083 0.000 1.898 169 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 169 A C 2.313 179.950 177.584 0.089 0.000 1.181 169 A CA 1.505 53.585 52.037 0.071 0.000 0.620 169 A CB -0.666 18.373 19.000 0.066 0.000 0.819 169 A HN 0.511 nan 8.150 nan 0.000 0.442 170 A N -0.155 122.728 122.820 0.105 0.000 1.933 170 A HA 0.176 4.495 4.320 -0.001 0.000 0.218 170 A C 2.431 180.056 177.584 0.068 0.000 1.175 170 A CA 1.969 54.060 52.037 0.089 0.000 0.628 170 A CB -0.858 18.194 19.000 0.086 0.000 0.814 170 A HN 1.033 nan 8.150 nan 0.000 0.444 171 A N -0.480 122.376 122.820 0.061 0.000 2.014 171 A HA 0.315 4.634 4.320 -0.001 0.000 0.218 171 A C 2.302 179.913 177.584 0.046 0.000 1.163 171 A CA 1.519 53.584 52.037 0.046 0.000 0.652 171 A CB -0.667 18.357 19.000 0.039 0.000 0.808 171 A HN 0.989 nan 8.150 nan 0.000 0.449 172 A N -0.327 122.523 122.820 0.050 0.000 2.119 172 A HA 0.198 4.517 4.320 -0.001 0.000 0.217 172 A C 1.922 179.544 177.584 0.064 0.000 1.153 172 A CA 1.643 53.705 52.037 0.042 0.000 0.692 172 A CB -0.506 18.509 19.000 0.025 0.000 0.799 172 A HN 1.152 nan 8.150 nan 0.000 0.458 173 V N -4.920 115.051 119.914 0.094 0.000 3.612 173 V HA 0.634 4.753 4.120 -0.001 0.000 0.268 173 V C 1.057 177.217 176.094 0.109 0.000 1.365 173 V CA 0.301 62.693 62.300 0.153 0.000 1.044 173 V CB -0.770 31.198 31.823 0.241 0.000 0.820 173 V HN 0.450 nan 8.190 nan 0.000 0.444 174 A N 0.000 122.862 122.820 0.069 0.000 2.254 174 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 174 A CA 0.000 52.063 52.037 0.044 0.000 0.836 174 A CB 0.000 19.020 19.000 0.033 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486