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 2i2r_1_N DATA FIRST_RESID 38 DATA SEQUENCE GLEQLEAQTN FTKRELQVLY RGFKNECPSG VVNEDTFKQI YAQFFPHGDA DATA SEQUENCE STYAHYLFNA FDTTQTGSVK FEDFVTALSI LLRGTVHEKL RWTFNLYDIN DATA SEQUENCE KDGYINKEEM MDIVKAIYDM XXXXXXXXXX XDTPRQHVDV FFQKMDKNKD DATA SEQUENCE GIVTLDEFLE SCQEDDNIMR SLQLFQNVM 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 38 G C 0.000 174.901 174.900 0.002 0.000 0.946 38 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 39 L N 1.372 122.577 121.223 -0.029 0.000 2.056 39 L HA 0.220 4.560 4.340 0.001 0.000 0.207 39 L C 2.172 179.061 176.870 0.032 0.000 1.078 39 L CA 2.592 57.430 54.840 -0.004 0.000 0.749 39 L CB -0.197 41.836 42.059 -0.044 0.000 0.901 39 L HN 0.764 nan 8.230 nan 0.000 0.433 40 E N -1.500 118.711 120.200 0.019 0.000 2.358 40 E HA -0.190 4.161 4.350 0.001 0.000 0.195 40 E C 1.982 178.602 176.600 0.035 0.000 1.010 40 E CA 0.335 56.751 56.400 0.027 0.000 0.856 40 E CB 0.188 29.898 29.700 0.016 0.000 0.795 40 E HN 0.577 nan 8.360 nan 0.000 0.504 41 Q N 0.214 120.036 119.800 0.036 0.000 2.016 41 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 41 Q C 2.141 178.175 176.000 0.057 0.000 0.978 41 Q CA 1.162 56.989 55.803 0.041 0.000 0.833 41 Q CB -0.137 28.625 28.738 0.041 0.000 0.895 41 Q HN 0.287 nan 8.270 nan 0.000 0.427 42 L N 0.489 121.761 121.223 0.081 0.000 2.079 42 L HA -0.255 4.086 4.340 0.001 0.000 0.210 42 L C 2.442 179.380 176.870 0.112 0.000 1.081 42 L CA 1.598 56.507 54.840 0.114 0.000 0.752 42 L CB -0.462 41.705 42.059 0.180 0.000 0.896 42 L HN 0.361 nan 8.230 nan 0.000 0.433 43 E N 0.479 120.740 120.200 0.101 0.000 2.058 43 E HA -0.249 4.101 4.350 0.001 0.000 0.194 43 E C 2.163 178.799 176.600 0.061 0.000 0.997 43 E CA 1.513 57.969 56.400 0.094 0.000 0.801 43 E CB -0.048 29.698 29.700 0.075 0.000 0.746 43 E HN 0.410 nan 8.360 nan 0.000 0.450 44 A N 1.303 124.149 122.820 0.044 0.000 1.832 44 A HA -0.242 4.079 4.320 0.001 0.000 0.214 44 A C 2.170 179.763 177.584 0.016 0.000 1.200 44 A CA 1.821 53.874 52.037 0.026 0.000 0.610 44 A CB -0.887 18.126 19.000 0.022 0.000 0.842 44 A HN 0.564 nan 8.150 nan 0.000 0.444 45 Q N 0.242 120.055 119.800 0.021 0.000 2.431 45 Q HA 0.072 4.412 4.340 0.001 0.000 0.210 45 Q C 0.245 176.240 176.000 -0.009 0.000 0.958 45 Q CA 0.848 56.657 55.803 0.010 0.000 0.957 45 Q CB -0.569 28.181 28.738 0.020 0.000 1.007 45 Q HN 0.613 nan 8.270 nan 0.000 0.511 46 T N -3.817 110.725 114.554 -0.020 0.000 2.778 46 T HA 0.318 4.668 4.350 0.001 0.000 0.293 46 T C -0.279 174.330 174.700 -0.152 0.000 1.144 46 T CA -0.813 61.225 62.100 -0.103 0.000 1.010 46 T CB 0.939 69.753 68.868 -0.090 0.000 1.325 46 T HN 0.206 nan 8.240 nan 0.000 0.515 47 N N -0.647 117.837 118.700 -0.361 0.000 2.362 47 N HA 0.276 5.016 4.740 0.001 0.000 0.204 47 N C -1.008 174.366 175.510 -0.227 0.000 1.166 47 N CA -0.158 52.711 53.050 -0.301 0.000 0.831 47 N CB -0.097 38.189 38.487 -0.335 0.000 1.008 47 N HN 0.309 nan 8.380 nan 0.000 0.472 48 F N 0.713 120.691 119.950 0.047 0.000 2.425 48 F HA 0.305 4.832 4.527 0.000 0.000 0.331 48 F C 1.253 177.090 175.800 0.061 0.000 1.085 48 F CA -1.746 56.290 58.000 0.060 0.000 1.028 48 F CB 0.740 39.777 39.000 0.062 0.000 1.177 48 F HN -0.151 nan 8.300 nan 0.000 0.487 49 T N -1.219 113.508 114.554 0.288 0.000 2.849 49 T HA 0.232 4.582 4.350 0.001 0.000 0.284 49 T C 1.202 175.990 174.700 0.147 0.000 1.004 49 T CA -0.774 61.427 62.100 0.169 0.000 1.021 49 T CB 1.028 69.973 68.868 0.129 0.000 1.013 49 T HN 0.605 nan 8.240 nan 0.000 0.527 50 K N 0.045 120.506 120.400 0.102 0.000 2.074 50 K HA -0.192 4.129 4.320 0.001 0.000 0.209 50 K C 2.556 179.197 176.600 0.069 0.000 1.048 50 K CA 1.515 57.850 56.287 0.080 0.000 0.926 50 K CB -0.190 32.341 32.500 0.052 0.000 0.713 50 K HN 0.638 nan 8.250 nan 0.000 0.444 51 R N 1.409 121.946 120.500 0.062 0.000 2.094 51 R HA -0.199 4.142 4.340 0.001 0.000 0.239 51 R C 1.864 178.189 176.300 0.041 0.000 1.137 51 R CA 2.039 58.168 56.100 0.048 0.000 0.943 51 R CB -0.045 30.284 30.300 0.048 0.000 0.850 51 R HN 0.250 nan 8.270 nan 0.000 0.433 52 E N 0.316 120.543 120.200 0.045 0.000 2.028 52 E HA -0.194 4.156 4.350 0.001 0.000 0.191 52 E C 2.180 178.749 176.600 -0.053 0.000 0.988 52 E CA 1.406 57.792 56.400 -0.023 0.000 0.799 52 E CB -0.155 29.529 29.700 -0.028 0.000 0.755 52 E HN 0.315 nan 8.360 nan 0.000 0.447 53 L N 1.164 122.407 121.223 0.033 0.000 2.081 53 L HA -0.303 4.037 4.340 0.001 0.000 0.212 53 L C 2.606 179.571 176.870 0.159 0.000 1.080 53 L CA 1.469 56.384 54.840 0.125 0.000 0.754 53 L CB -0.308 41.874 42.059 0.205 0.000 0.893 53 L HN 0.198 nan 8.230 nan 0.000 0.433 54 Q N -1.055 118.801 119.800 0.093 0.000 2.050 54 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 54 Q C 2.330 178.391 176.000 0.101 0.000 0.980 54 Q CA 1.734 57.586 55.803 0.083 0.000 0.840 54 Q CB -0.218 28.545 28.738 0.042 0.000 0.898 54 Q HN 0.383 nan 8.270 nan 0.000 0.424 55 V N 1.150 121.101 119.914 0.060 0.000 2.343 55 V HA -0.266 3.854 4.120 0.001 0.000 0.247 55 V C 2.228 178.366 176.094 0.074 0.000 1.051 55 V CA 1.516 63.843 62.300 0.044 0.000 1.036 55 V CB -0.522 31.305 31.823 0.006 0.000 0.654 55 V HN 0.314 nan 8.190 nan 0.000 0.451 56 L N -1.455 119.824 121.223 0.095 0.000 1.994 56 L HA -0.231 4.109 4.340 0.001 0.000 0.208 56 L C 2.472 179.551 176.870 0.350 0.000 1.071 56 L CA 2.156 57.120 54.840 0.206 0.000 0.745 56 L CB -0.737 41.422 42.059 0.167 0.000 0.892 56 L HN 0.343 nan 8.230 nan 0.000 0.431 57 Y N 0.813 121.245 120.300 0.221 0.000 2.114 57 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 57 Y C 2.779 178.662 175.900 -0.028 0.000 1.165 57 Y CA 1.643 59.687 58.100 -0.093 0.000 1.148 57 Y CB -0.123 38.073 38.460 -0.440 0.000 0.972 57 Y HN -0.000 nan 8.280 nan 0.000 0.504 58 R N -0.659 119.877 120.500 0.061 0.000 2.148 58 R HA -0.112 4.228 4.340 0.001 0.000 0.227 58 R C 2.494 178.754 176.300 -0.066 0.000 1.103 58 R CA 0.878 56.974 56.100 -0.008 0.000 0.983 58 R CB -0.768 29.553 30.300 0.035 0.000 0.874 58 R HN 0.514 nan 8.270 nan 0.000 0.451 59 G N 0.764 109.555 108.800 -0.016 0.000 2.453 59 G HA2 -0.297 3.664 3.960 0.001 0.000 0.215 59 G HA3 -0.297 3.664 3.960 0.001 0.000 0.215 59 G C 1.203 176.041 174.900 -0.103 0.000 1.201 59 G CA 0.374 45.461 45.100 -0.023 0.000 0.784 59 G HN 0.234 nan 8.290 nan 0.000 0.545 60 F N 1.413 121.177 119.950 -0.310 0.000 2.069 60 F HA -0.031 4.496 4.527 0.000 0.000 0.298 60 F C 2.614 178.120 175.800 -0.490 0.000 1.113 60 F CA 2.006 59.705 58.000 -0.502 0.000 1.214 60 F CB 0.055 38.745 39.000 -0.516 0.000 0.978 60 F HN -0.044 nan 8.300 nan 0.000 0.474 61 K N 0.490 120.627 120.400 -0.438 0.000 2.360 61 K HA -0.157 4.164 4.320 0.001 0.000 0.201 61 K C 1.508 177.924 176.600 -0.305 0.000 1.046 61 K CA 0.918 56.943 56.287 -0.437 0.000 0.940 61 K CB -0.467 31.757 32.500 -0.461 0.000 0.748 61 K HN 0.406 nan 8.250 nan 0.000 0.465 62 N N 0.238 118.776 118.700 -0.271 0.000 2.402 62 N HA -0.060 4.680 4.740 0.001 0.000 0.174 62 N C 1.264 176.634 175.510 -0.233 0.000 1.027 62 N CA 0.465 53.394 53.050 -0.202 0.000 0.891 62 N CB 0.321 38.724 38.487 -0.139 0.000 1.016 62 N HN 0.125 nan 8.380 nan 0.000 0.439 63 E N 0.313 120.323 120.200 -0.318 0.000 2.216 63 E HA -0.022 4.328 4.350 0.001 0.000 0.192 63 E C 0.815 177.193 176.600 -0.370 0.000 0.988 63 E CA 0.312 56.516 56.400 -0.327 0.000 0.834 63 E CB -0.011 29.472 29.700 -0.362 0.000 0.772 63 E HN 0.403 nan 8.360 nan 0.000 0.479 64 C N -1.396 117.610 119.300 -0.489 0.000 2.607 64 C HA 0.513 4.974 4.460 0.001 0.000 0.350 64 C C -2.219 172.573 174.990 -0.331 0.000 1.101 64 C CA -1.885 56.905 59.018 -0.381 0.000 1.282 64 C CB 2.029 29.529 27.740 -0.399 0.000 1.825 64 C HN -0.077 nan 8.230 nan 0.000 0.460 65 P HA -0.097 nan 4.420 nan 0.000 0.216 65 P C 1.981 179.227 177.300 -0.091 0.000 1.153 65 P CA 2.228 65.248 63.100 -0.133 0.000 0.844 65 P CB 0.149 31.796 31.700 -0.089 0.000 0.787 66 S N -0.985 114.664 115.700 -0.085 0.000 2.509 66 S HA -0.336 4.135 4.470 0.001 0.000 0.285 66 S C 1.914 176.515 174.600 0.002 0.000 1.185 66 S CA 2.840 61.014 58.200 -0.043 0.000 1.152 66 S CB -1.458 61.707 63.200 -0.058 0.000 1.088 66 S HN 0.409 nan 8.310 nan 0.000 0.446 67 G N -1.147 107.651 108.800 -0.003 0.000 2.284 67 G HA2 -0.294 3.667 3.960 0.001 0.000 0.247 67 G HA3 -0.294 3.667 3.960 0.001 0.000 0.247 67 G C 0.391 175.434 174.900 0.239 0.000 1.012 67 G CA 0.725 45.923 45.100 0.163 0.000 0.618 67 G HN 1.812 nan 8.290 nan 0.000 0.521 68 V N -0.967 119.019 119.914 0.119 0.000 2.409 68 V HA 0.831 4.951 4.120 0.001 0.000 0.291 68 V C 0.194 176.342 176.094 0.089 0.000 1.020 68 V CA -1.173 61.212 62.300 0.142 0.000 0.848 68 V CB 1.918 33.816 31.823 0.125 0.000 0.990 68 V HN 0.595 nan 8.190 nan 0.000 0.430 69 V N 7.085 127.076 119.914 0.128 0.000 2.334 69 V HA 0.366 4.486 4.120 0.001 0.000 0.267 69 V C 0.473 176.777 176.094 0.349 0.000 1.040 69 V CA -0.432 61.928 62.300 0.100 0.000 0.866 69 V CB 0.453 32.248 31.823 -0.046 0.000 1.019 69 V HN 1.094 nan 8.190 nan 0.000 0.468 70 N N 3.562 122.435 118.700 0.287 0.000 2.448 70 N HA 0.177 4.917 4.740 0.001 0.000 0.274 70 N C 0.865 176.540 175.510 0.274 0.000 1.239 70 N CA -0.717 52.514 53.050 0.302 0.000 0.982 70 N CB 1.318 39.861 38.487 0.093 0.000 1.199 70 N HN 0.561 nan 8.380 nan 0.000 0.576 71 E N -0.580 119.549 120.200 -0.118 0.000 2.150 71 E HA -0.184 4.167 4.350 0.001 0.000 0.193 71 E C 0.217 176.908 176.600 0.152 0.000 0.985 71 E CA 1.263 57.630 56.400 -0.054 0.000 0.814 71 E CB 0.034 29.490 29.700 -0.407 0.000 0.752 71 E HN 0.516 nan 8.360 nan 0.000 0.466 72 D N -0.294 120.150 120.400 0.072 0.000 2.097 72 D HA -0.172 4.468 4.640 0.001 0.000 0.195 72 D C 2.130 178.502 176.300 0.119 0.000 0.989 72 D CA 2.200 56.249 54.000 0.081 0.000 0.827 72 D CB -0.802 40.018 40.800 0.034 0.000 0.966 72 D HN 0.329 nan 8.370 nan 0.000 0.456 73 T N -1.065 113.550 114.554 0.102 0.000 2.720 73 T HA -0.227 4.123 4.350 0.001 0.000 0.268 73 T C 1.964 176.743 174.700 0.131 0.000 1.037 73 T CA 0.752 62.886 62.100 0.057 0.000 1.144 73 T CB -0.856 67.994 68.868 -0.030 0.000 0.864 73 T HN -0.019 nan 8.240 nan 0.000 0.444 74 F N 3.230 123.272 119.950 0.154 0.000 2.091 74 F HA -0.034 4.494 4.527 0.001 0.000 0.299 74 F C 3.023 179.014 175.800 0.319 0.000 1.103 74 F CA 1.709 59.868 58.000 0.265 0.000 1.228 74 F CB -1.061 38.136 39.000 0.329 0.000 0.984 74 F HN 0.373 nan 8.300 nan 0.000 0.477 75 K N 0.508 121.180 120.400 0.454 0.000 1.985 75 K HA -0.233 4.087 4.320 0.001 0.000 0.210 75 K C 1.788 178.573 176.600 0.308 0.000 1.047 75 K CA 1.874 58.364 56.287 0.338 0.000 0.932 75 K CB -1.639 30.983 32.500 0.204 0.000 0.716 75 K HN 0.664 nan 8.250 nan 0.000 0.439 76 Q N -0.062 119.860 119.800 0.203 0.000 2.364 76 Q HA 0.114 4.454 4.340 0.001 0.000 0.207 76 Q C 1.949 178.014 176.000 0.108 0.000 0.970 76 Q CA 1.323 57.206 55.803 0.133 0.000 0.888 76 Q CB -0.442 28.339 28.738 0.072 0.000 0.951 76 Q HN 0.601 nan 8.270 nan 0.000 0.469 77 I N -0.413 120.235 120.570 0.129 0.000 2.614 77 I HA -0.187 3.983 4.170 0.001 0.000 0.258 77 I C 1.016 177.092 176.117 -0.069 0.000 1.189 77 I CA 0.969 62.270 61.300 0.001 0.000 1.462 77 I CB -0.012 37.938 38.000 -0.084 0.000 1.092 77 I HN 0.181 nan 8.210 nan 0.000 0.442 78 Y N -0.129 120.260 120.300 0.147 0.000 2.458 78 Y HA 0.270 4.821 4.550 0.001 0.000 0.254 78 Y C 2.423 178.381 175.900 0.098 0.000 1.120 78 Y CA 0.319 58.507 58.100 0.147 0.000 1.282 78 Y CB -0.316 38.279 38.460 0.225 0.000 1.109 78 Y HN 0.027 nan 8.280 nan 0.000 0.526 79 A N 0.377 123.316 122.820 0.198 0.000 1.971 79 A HA -0.356 3.964 4.320 0.001 0.000 0.222 79 A C 1.938 179.572 177.584 0.084 0.000 1.182 79 A CA 2.437 54.548 52.037 0.125 0.000 0.649 79 A CB -0.526 18.528 19.000 0.090 0.000 0.818 79 A HN 0.479 nan 8.150 nan 0.000 0.458 80 Q N -1.687 118.143 119.800 0.049 0.000 2.020 80 Q HA 0.068 4.408 4.340 0.001 0.000 0.198 80 Q C 2.201 178.219 176.000 0.030 0.000 0.974 80 Q CA 1.948 57.762 55.803 0.020 0.000 0.829 80 Q CB -0.991 27.735 28.738 -0.019 0.000 0.894 80 Q HN 0.755 nan 8.270 nan 0.000 0.433 81 F N 0.343 120.309 119.950 0.027 0.000 2.065 81 F HA -0.185 4.342 4.527 0.001 0.000 0.290 81 F C 1.263 177.100 175.800 0.062 0.000 1.079 81 F CA 1.881 59.911 58.000 0.050 0.000 1.261 81 F CB -1.428 37.674 39.000 0.169 0.000 0.968 81 F HN 0.213 nan 8.300 nan 0.000 0.496 82 F N -0.051 119.946 119.950 0.078 0.000 2.563 82 F HA 0.700 5.227 4.527 0.001 0.000 0.316 82 F C -1.181 174.664 175.800 0.076 0.000 1.076 82 F CA -2.056 55.983 58.000 0.066 0.000 0.921 82 F CB 0.627 39.662 39.000 0.058 0.000 1.209 82 F HN -0.060 nan 8.300 nan 0.000 0.462 83 P HA -0.111 nan 4.420 nan 0.000 0.198 83 P C 0.254 177.652 177.300 0.163 0.000 1.043 83 P CA 2.215 65.372 63.100 0.095 0.000 0.892 83 P CB -0.277 31.469 31.700 0.076 0.000 0.701 84 H N -0.294 118.780 119.070 0.007 0.000 2.508 84 H HA 0.661 5.218 4.556 0.001 0.000 0.224 84 H C 0.126 175.458 175.328 0.008 0.000 1.723 84 H CA -1.130 54.923 56.048 0.009 0.000 1.251 84 H CB -0.833 28.932 29.762 0.005 0.000 1.627 84 H HN 0.146 nan 8.280 nan 0.000 0.543 85 G N 0.115 108.936 108.800 0.034 0.000 2.630 85 G HA2 0.323 4.284 3.960 0.001 0.000 0.296 85 G HA3 0.323 4.284 3.960 0.001 0.000 0.296 85 G C -1.454 173.457 174.900 0.019 0.000 1.285 85 G CA -0.825 44.260 45.100 -0.025 0.000 0.958 85 G HN 0.401 nan 8.290 nan 0.000 0.479 86 D N 0.180 120.587 120.400 0.012 0.000 2.462 86 D HA 0.432 5.073 4.640 0.001 0.000 0.245 86 D C 0.471 176.803 176.300 0.053 0.000 1.122 86 D CA -0.563 53.460 54.000 0.038 0.000 0.864 86 D CB 1.667 42.481 40.800 0.023 0.000 1.098 86 D HN 0.372 nan 8.370 nan 0.000 0.541 87 A N 3.200 126.077 122.820 0.095 0.000 2.415 87 A HA 0.058 4.378 4.320 0.001 0.000 0.248 87 A C 1.872 179.546 177.584 0.150 0.000 1.299 87 A CA 0.185 52.295 52.037 0.122 0.000 0.899 87 A CB 0.043 19.143 19.000 0.167 0.000 0.997 87 A HN 0.502 nan 8.150 nan 0.000 0.506 88 S N 0.864 116.631 115.700 0.113 0.000 2.359 88 S HA -0.230 4.241 4.470 0.001 0.000 0.223 88 S C 2.327 176.989 174.600 0.103 0.000 1.039 88 S CA 2.955 61.217 58.200 0.104 0.000 1.042 88 S CB -0.619 62.621 63.200 0.067 0.000 0.915 88 S HN 0.837 nan 8.310 nan 0.000 0.439 89 T N -1.578 113.020 114.554 0.075 0.000 2.821 89 T HA -0.137 4.213 4.350 0.001 0.000 0.267 89 T C 1.753 176.482 174.700 0.048 0.000 1.046 89 T CA 1.432 63.571 62.100 0.064 0.000 1.139 89 T CB -0.936 67.925 68.868 -0.011 0.000 0.871 89 T HN 0.608 nan 8.240 nan 0.000 0.454 90 Y N 2.489 122.721 120.300 -0.113 0.000 2.200 90 Y HA 0.141 4.692 4.550 0.000 0.000 0.290 90 Y C 2.725 178.594 175.900 -0.052 0.000 1.137 90 Y CA 0.817 58.822 58.100 -0.160 0.000 1.163 90 Y CB -0.900 37.456 38.460 -0.174 0.000 0.988 90 Y HN 0.292 nan 8.280 nan 0.000 0.518 91 A N 0.077 122.880 122.820 -0.029 0.000 1.927 91 A HA -0.378 3.942 4.320 0.001 0.000 0.220 91 A C 2.071 179.575 177.584 -0.133 0.000 1.185 91 A CA 2.400 54.380 52.037 -0.095 0.000 0.639 91 A CB -1.529 17.557 19.000 0.143 0.000 0.820 91 A HN 0.782 nan 8.150 nan 0.000 0.451 92 H N -1.904 117.147 119.070 -0.032 0.000 2.319 92 H HA -0.178 4.378 4.556 0.001 0.000 0.299 92 H C 1.754 177.100 175.328 0.030 0.000 1.092 92 H CA 2.312 58.380 56.048 0.034 0.000 1.302 92 H CB -0.347 29.485 29.762 0.117 0.000 1.373 92 H HN 0.537 nan 8.280 nan 0.000 0.497 93 Y N -0.612 119.470 120.300 -0.363 0.000 2.242 93 Y HA -0.088 4.463 4.550 0.000 0.000 0.291 93 Y C 2.456 178.062 175.900 -0.490 0.000 1.137 93 Y CA 0.840 58.682 58.100 -0.430 0.000 1.181 93 Y CB -0.825 37.449 38.460 -0.309 0.000 0.989 93 Y HN 0.261 nan 8.280 nan 0.000 0.527 94 L N -0.798 120.118 121.223 -0.512 0.000 2.046 94 L HA -0.197 4.143 4.340 0.001 0.000 0.208 94 L C 2.192 178.870 176.870 -0.320 0.000 1.077 94 L CA 1.442 55.985 54.840 -0.495 0.000 0.747 94 L CB -1.259 40.382 42.059 -0.697 0.000 0.896 94 L HN 0.197 nan 8.230 nan 0.000 0.432 95 F N 1.454 121.066 119.950 -0.562 0.000 2.010 95 F HA -0.294 4.233 4.527 0.001 0.000 0.296 95 F C 2.001 177.737 175.800 -0.108 0.000 1.146 95 F CA 2.058 59.837 58.000 -0.369 0.000 1.181 95 F CB -0.491 38.342 39.000 -0.280 0.000 0.965 95 F HN 0.486 nan 8.300 nan 0.000 0.480 96 N N 0.528 119.236 118.700 0.014 0.000 2.485 96 N HA 0.101 4.841 4.740 0.001 0.000 0.199 96 N C 0.832 176.216 175.510 -0.209 0.000 1.236 96 N CA 0.687 53.694 53.050 -0.072 0.000 0.852 96 N CB -0.461 37.984 38.487 -0.071 0.000 1.018 96 N HN 0.314 nan 8.380 nan 0.000 0.457 97 A N -0.464 122.200 122.820 -0.261 0.000 1.975 97 A HA 0.190 4.511 4.320 0.001 0.000 0.215 97 A C 0.856 178.169 177.584 -0.452 0.000 1.170 97 A CA 0.368 52.141 52.037 -0.440 0.000 0.656 97 A CB -0.338 18.305 19.000 -0.596 0.000 0.821 97 A HN 0.215 nan 8.150 nan 0.000 0.449 98 F N -0.875 118.919 119.950 -0.261 0.000 2.362 98 F HA 0.284 4.811 4.527 0.000 0.000 0.178 98 F C 1.209 176.884 175.800 -0.209 0.000 0.735 98 F CA 0.478 58.368 58.000 -0.184 0.000 1.023 98 F CB -0.802 38.097 39.000 -0.168 0.000 2.259 98 F HN 0.133 nan 8.300 nan 0.000 0.720 99 D N -0.538 119.876 120.400 0.024 0.000 2.782 99 D HA -0.187 4.453 4.640 0.001 0.000 0.230 99 D C 1.055 177.373 176.300 0.031 0.000 1.165 99 D CA 1.007 55.007 54.000 0.001 0.000 0.664 99 D CB -0.748 40.066 40.800 0.023 0.000 1.056 99 D HN 0.384 nan 8.370 nan 0.000 0.423 100 T N -2.649 111.934 114.554 0.047 0.000 2.867 100 T HA -0.144 4.206 4.350 0.001 0.000 0.268 100 T C 1.970 176.693 174.700 0.039 0.000 1.057 100 T CA 1.552 63.666 62.100 0.024 0.000 1.136 100 T CB -0.118 68.762 68.868 0.021 0.000 0.874 100 T HN 0.267 nan 8.240 nan 0.000 0.466 101 T N 0.963 115.553 114.554 0.060 0.000 2.951 101 T HA -0.042 4.309 4.350 0.001 0.000 0.268 101 T C 0.732 175.464 174.700 0.054 0.000 1.073 101 T CA 0.426 62.561 62.100 0.058 0.000 1.134 101 T CB -0.177 68.734 68.868 0.071 0.000 0.884 101 T HN 0.185 nan 8.240 nan 0.000 0.479 102 Q N 0.431 120.265 119.800 0.057 0.000 2.478 102 Q HA -0.144 4.196 4.340 0.001 0.000 0.286 102 Q C 0.673 176.717 176.000 0.072 0.000 1.299 102 Q CA 0.884 56.724 55.803 0.062 0.000 0.826 102 Q CB -2.455 26.310 28.738 0.045 0.000 1.199 102 Q HN 0.528 nan 8.270 nan 0.000 0.451 103 T N -2.393 112.212 114.554 0.085 0.000 3.243 103 T HA 0.429 4.779 4.350 0.001 0.000 0.264 103 T C 1.362 176.130 174.700 0.112 0.000 1.000 103 T CA 1.477 63.630 62.100 0.087 0.000 0.901 103 T CB -0.115 68.802 68.868 0.082 0.000 1.083 103 T HN 0.744 nan 8.240 nan 0.000 0.559 104 G N 0.970 109.853 108.800 0.138 0.000 2.550 104 G HA2 -0.253 3.708 3.960 0.001 0.000 0.233 104 G HA3 -0.253 3.708 3.960 0.001 0.000 0.233 104 G C 0.311 175.391 174.900 0.300 0.000 1.170 104 G CA 0.455 45.663 45.100 0.181 0.000 0.693 104 G HN 0.967 nan 8.290 nan 0.000 0.512 105 S N -1.135 114.720 115.700 0.258 0.000 2.627 105 S HA 0.682 5.153 4.470 0.001 0.000 0.283 105 S C -0.415 174.285 174.600 0.167 0.000 1.127 105 S CA 0.263 58.658 58.200 0.325 0.000 0.863 105 S CB 1.889 65.241 63.200 0.253 0.000 1.121 105 S HN 1.764 nan 8.310 nan 0.000 0.479 106 V N 0.798 120.781 119.914 0.115 0.000 2.364 106 V HA 0.924 5.044 4.120 0.001 0.000 0.272 106 V C 0.102 176.273 176.094 0.128 0.000 1.036 106 V CA -0.451 61.859 62.300 0.017 0.000 0.880 106 V CB -0.005 31.685 31.823 -0.221 0.000 0.991 106 V HN 1.073 nan 8.190 nan 0.000 0.460 107 K N 3.262 123.739 120.400 0.128 0.000 2.090 107 K HA 0.532 4.852 4.320 0.001 0.000 0.250 107 K C 0.404 177.049 176.600 0.074 0.000 1.004 107 K CA -0.016 56.367 56.287 0.159 0.000 0.919 107 K CB 0.343 32.928 32.500 0.141 0.000 1.045 107 K HN 0.913 nan 8.250 nan 0.000 0.471 108 F N 1.514 121.310 119.950 -0.257 0.000 2.120 108 F HA -0.240 4.287 4.527 0.000 0.000 0.300 108 F C 2.298 177.987 175.800 -0.184 0.000 1.095 108 F CA 2.735 60.298 58.000 -0.728 0.000 1.249 108 F CB 0.278 38.794 39.000 -0.806 0.000 0.995 108 F HN 0.791 nan 8.300 nan 0.000 0.480 109 E N 0.156 120.367 120.200 0.018 0.000 2.118 109 E HA -0.244 4.106 4.350 0.001 0.000 0.195 109 E C 1.679 178.271 176.600 -0.014 0.000 0.992 109 E CA 1.577 57.978 56.400 0.001 0.000 0.804 109 E CB -1.014 28.752 29.700 0.110 0.000 0.741 109 E HN 0.491 nan 8.360 nan 0.000 0.458 110 D N 0.981 121.418 120.400 0.062 0.000 2.092 110 D HA -0.164 4.477 4.640 0.001 0.000 0.193 110 D C 1.863 178.314 176.300 0.251 0.000 0.994 110 D CA 0.986 55.098 54.000 0.186 0.000 0.828 110 D CB -0.777 40.171 40.800 0.247 0.000 0.963 110 D HN 0.219 nan 8.370 nan 0.000 0.450 111 F N 1.929 121.846 119.950 -0.054 0.000 2.120 111 F HA -0.275 4.253 4.527 0.000 0.000 0.300 111 F C 2.200 177.920 175.800 -0.135 0.000 1.095 111 F CA 1.742 59.705 58.000 -0.061 0.000 1.249 111 F CB -0.028 38.800 39.000 -0.288 0.000 0.995 111 F HN -0.083 nan 8.300 nan 0.000 0.480 112 V N -3.042 116.748 119.914 -0.207 0.000 2.649 112 V HA -0.117 4.004 4.120 0.001 0.000 0.248 112 V C 2.004 178.084 176.094 -0.023 0.000 1.054 112 V CA 1.729 63.934 62.300 -0.159 0.000 1.073 112 V CB -1.438 30.258 31.823 -0.212 0.000 0.699 112 V HN 0.381 nan 8.190 nan 0.000 0.463 113 T N 1.663 116.202 114.554 -0.025 0.000 2.674 113 T HA -0.098 4.252 4.350 0.001 0.000 0.265 113 T C 2.271 176.935 174.700 -0.061 0.000 1.039 113 T CA 2.065 64.153 62.100 -0.019 0.000 1.150 113 T CB -0.781 68.107 68.868 0.033 0.000 0.864 113 T HN 0.743 nan 8.240 nan 0.000 0.427 114 A N 1.415 124.225 122.820 -0.018 0.000 1.896 114 A HA -0.142 4.178 4.320 0.001 0.000 0.220 114 A C 2.376 179.725 177.584 -0.391 0.000 1.206 114 A CA 1.760 53.695 52.037 -0.169 0.000 0.647 114 A CB -1.159 17.869 19.000 0.047 0.000 0.828 114 A HN 0.474 nan 8.150 nan 0.000 0.455 115 L N -0.977 120.076 121.223 -0.283 0.000 2.093 115 L HA -0.127 4.214 4.340 0.001 0.000 0.208 115 L C 2.932 179.752 176.870 -0.084 0.000 1.085 115 L CA 1.405 56.122 54.840 -0.205 0.000 0.755 115 L CB -0.257 41.706 42.059 -0.161 0.000 0.904 115 L HN 0.520 nan 8.230 nan 0.000 0.435 116 S N -0.034 115.582 115.700 -0.140 0.000 2.382 116 S HA -0.164 4.307 4.470 0.001 0.000 0.228 116 S C 1.901 176.316 174.600 -0.307 0.000 1.027 116 S CA 1.238 59.158 58.200 -0.465 0.000 0.991 116 S CB -0.208 62.702 63.200 -0.483 0.000 0.823 116 S HN 0.317 nan 8.310 nan 0.000 0.469 117 I N 0.611 121.037 120.570 -0.240 0.000 2.193 117 I HA -0.101 4.069 4.170 0.001 0.000 0.240 117 I C 2.064 178.044 176.117 -0.228 0.000 1.084 117 I CA 0.687 61.867 61.300 -0.199 0.000 1.365 117 I CB -0.309 37.590 38.000 -0.168 0.000 1.064 117 I HN 0.269 nan 8.210 nan 0.000 0.410 118 L N 0.139 121.147 121.223 -0.358 0.000 2.131 118 L HA -0.139 4.201 4.340 0.001 0.000 0.210 118 L C 2.129 178.891 176.870 -0.179 0.000 1.092 118 L CA 1.839 56.482 54.840 -0.328 0.000 0.759 118 L CB -0.600 41.166 42.059 -0.489 0.000 0.903 118 L HN 0.227 nan 8.230 nan 0.000 0.435 119 L N -2.307 118.832 121.223 -0.140 0.000 2.515 119 L HA 0.099 4.439 4.340 0.001 0.000 0.223 119 L C 1.951 178.776 176.870 -0.075 0.000 1.079 119 L CA 0.065 54.849 54.840 -0.093 0.000 0.857 119 L CB -0.020 42.029 42.059 -0.018 0.000 1.050 119 L HN 0.132 nan 8.230 nan 0.000 0.476 120 R N -0.232 120.217 120.500 -0.086 0.000 2.573 120 R HA 0.257 4.597 4.340 0.001 0.000 0.224 120 R C 0.896 177.177 176.300 -0.031 0.000 0.904 120 R CA 0.455 56.538 56.100 -0.028 0.000 0.995 120 R CB 0.028 30.265 30.300 -0.105 0.000 1.430 120 R HN 0.160 nan 8.270 nan 0.000 0.631 121 G N 1.136 109.893 108.800 -0.071 0.000 2.750 121 G HA2 0.016 3.976 3.960 0.001 0.000 0.250 121 G HA3 0.016 3.976 3.960 0.001 0.000 0.250 121 G C 0.081 174.980 174.900 -0.003 0.000 1.230 121 G CA 0.107 45.181 45.100 -0.043 0.000 0.883 121 G HN 0.089 nan 8.290 nan 0.000 0.573 122 T N -1.484 113.077 114.554 0.012 0.000 2.855 122 T HA 0.035 4.385 4.350 0.001 0.000 0.314 122 T C 1.787 176.521 174.700 0.056 0.000 1.077 122 T CA 0.047 62.167 62.100 0.033 0.000 1.095 122 T CB 0.774 69.661 68.868 0.032 0.000 0.987 122 T HN 0.275 nan 8.240 nan 0.000 0.546 123 V N 3.601 123.547 119.914 0.053 0.000 2.252 123 V HA -0.191 3.930 4.120 0.001 0.000 0.249 123 V C 2.472 178.603 176.094 0.061 0.000 1.056 123 V CA 2.428 64.753 62.300 0.042 0.000 1.022 123 V CB -1.231 30.605 31.823 0.021 0.000 0.641 123 V HN 0.995 nan 8.190 nan 0.000 0.445 124 H N 0.395 119.459 119.070 -0.010 0.000 2.292 124 H HA -0.241 4.315 4.556 0.001 0.000 0.292 124 H C 2.440 177.783 175.328 0.025 0.000 1.100 124 H CA 2.627 58.672 56.048 -0.006 0.000 1.238 124 H CB -0.030 29.723 29.762 -0.015 0.000 1.355 124 H HN 0.569 nan 8.280 nan 0.000 0.484 125 E N -0.240 120.101 120.200 0.235 0.000 2.077 125 E HA -0.155 4.195 4.350 0.001 0.000 0.193 125 E C 2.681 179.374 176.600 0.154 0.000 0.989 125 E CA 1.485 57.996 56.400 0.185 0.000 0.800 125 E CB 0.031 29.794 29.700 0.106 0.000 0.746 125 E HN 0.567 nan 8.360 nan 0.000 0.452 126 K N 1.020 121.480 120.400 0.099 0.000 2.057 126 K HA -0.098 4.222 4.320 0.001 0.000 0.207 126 K C 1.906 178.601 176.600 0.158 0.000 1.049 126 K CA 1.216 57.554 56.287 0.085 0.000 0.931 126 K CB -0.979 31.538 32.500 0.028 0.000 0.714 126 K HN 0.062 nan 8.250 nan 0.000 0.440 127 L N -0.375 120.916 121.223 0.114 0.000 2.056 127 L HA -0.086 4.255 4.340 0.001 0.000 0.207 127 L C 3.036 180.049 176.870 0.239 0.000 1.078 127 L CA 1.239 56.167 54.840 0.147 0.000 0.749 127 L CB -0.213 41.829 42.059 -0.027 0.000 0.901 127 L HN 0.413 nan 8.230 nan 0.000 0.433 128 R N -0.665 119.909 120.500 0.123 0.000 2.096 128 R HA -0.245 4.096 4.340 0.001 0.000 0.235 128 R C 2.193 178.597 176.300 0.173 0.000 1.127 128 R CA 1.823 57.996 56.100 0.122 0.000 0.968 128 R CB -0.359 29.987 30.300 0.078 0.000 0.861 128 R HN 0.385 nan 8.270 nan 0.000 0.440 129 W N 0.695 122.007 121.300 0.020 0.000 2.358 129 W HA -0.159 4.502 4.660 0.001 0.000 0.303 129 W C 2.113 178.573 176.519 -0.098 0.000 1.208 129 W CA 1.935 59.250 57.345 -0.050 0.000 1.274 129 W CB -0.322 29.092 29.460 -0.077 0.000 1.138 129 W HN -0.023 nan 8.180 nan 0.000 0.515 130 T N 0.304 115.010 114.554 0.254 0.000 2.746 130 T HA -0.255 4.096 4.350 0.001 0.000 0.267 130 T C 1.463 175.917 174.700 -0.410 0.000 1.039 130 T CA 1.576 63.643 62.100 -0.056 0.000 1.142 130 T CB -0.703 68.188 68.868 0.039 0.000 0.866 130 T HN 0.174 nan 8.240 nan 0.000 0.444 131 F N 2.576 122.359 119.950 -0.279 0.000 2.095 131 F HA -0.136 4.392 4.527 0.000 0.000 0.298 131 F C 2.221 177.837 175.800 -0.306 0.000 1.104 131 F CA 1.314 59.103 58.000 -0.351 0.000 1.232 131 F CB -0.360 38.557 39.000 -0.137 0.000 0.987 131 F HN 0.134 nan 8.300 nan 0.000 0.475 132 N N 0.406 118.976 118.700 -0.217 0.000 2.309 132 N HA -0.156 4.584 4.740 0.001 0.000 0.182 132 N C 1.846 177.066 175.510 -0.484 0.000 1.018 132 N CA 1.069 53.912 53.050 -0.346 0.000 0.876 132 N CB -0.205 38.064 38.487 -0.363 0.000 0.972 132 N HN 0.292 nan 8.380 nan 0.000 0.434 133 L N 0.539 121.412 121.223 -0.583 0.000 2.072 133 L HA -0.091 4.249 4.340 0.001 0.000 0.205 133 L C 1.704 178.433 176.870 -0.236 0.000 1.079 133 L CA 1.577 56.127 54.840 -0.484 0.000 0.752 133 L CB -0.934 40.837 42.059 -0.480 0.000 0.906 133 L HN 0.062 nan 8.230 nan 0.000 0.436 134 Y N -0.434 119.662 120.300 -0.340 0.000 2.200 134 Y HA -0.070 4.481 4.550 0.001 0.000 0.290 134 Y C 1.110 176.789 175.900 -0.370 0.000 1.137 134 Y CA 0.442 58.336 58.100 -0.343 0.000 1.163 134 Y CB -1.071 37.111 38.460 -0.463 0.000 0.988 134 Y HN 0.287 nan 8.280 nan 0.000 0.518 135 D N 0.941 121.123 120.400 -0.363 0.000 2.489 135 D HA 0.040 4.681 4.640 0.001 0.000 0.237 135 D C 1.089 177.252 176.300 -0.229 0.000 1.212 135 D CA 0.160 53.958 54.000 -0.337 0.000 1.058 135 D CB -0.524 40.001 40.800 -0.459 0.000 1.098 135 D HN 0.213 nan 8.370 nan 0.000 0.509 136 I N 2.287 122.748 120.570 -0.182 0.000 2.127 136 I HA -0.291 3.879 4.170 0.001 0.000 0.241 136 I C 1.722 177.712 176.117 -0.211 0.000 1.075 136 I CA 1.347 62.505 61.300 -0.236 0.000 1.334 136 I CB -0.464 37.370 38.000 -0.276 0.000 1.040 136 I HN 0.469 nan 8.210 nan 0.000 0.405 137 N N 0.951 119.563 118.700 -0.147 0.000 2.421 137 N HA 0.045 4.785 4.740 0.001 0.000 0.201 137 N C -0.155 175.300 175.510 -0.091 0.000 1.198 137 N CA -0.207 52.775 53.050 -0.113 0.000 0.838 137 N CB -0.046 38.393 38.487 -0.080 0.000 1.011 137 N HN 0.079 nan 8.380 nan 0.000 0.463 138 K N 0.974 121.313 120.400 -0.102 0.000 4.838 138 K HA -0.186 4.134 4.320 0.001 0.000 0.300 138 K C -0.839 175.749 176.600 -0.020 0.000 0.861 138 K CA 1.111 57.358 56.287 -0.068 0.000 0.929 138 K CB -0.858 31.598 32.500 -0.075 0.000 1.772 138 K HN 0.734 nan 8.250 nan 0.000 0.422 139 D N -0.263 120.149 120.400 0.020 0.000 2.530 139 D HA 0.177 4.818 4.640 0.001 0.000 0.253 139 D C 0.850 177.288 176.300 0.230 0.000 1.338 139 D CA 0.305 54.345 54.000 0.066 0.000 0.806 139 D CB 0.063 40.858 40.800 -0.008 0.000 1.160 139 D HN 0.450 nan 8.370 nan 0.000 0.514 140 G N -0.050 108.909 108.800 0.266 0.000 2.148 140 G HA2 -0.291 3.669 3.960 0.001 0.000 0.254 140 G HA3 -0.291 3.669 3.960 0.001 0.000 0.254 140 G C -0.414 174.822 174.900 0.560 0.000 0.981 140 G CA 0.403 45.777 45.100 0.458 0.000 0.670 140 G HN 0.451 nan 8.290 nan 0.000 0.528 141 Y N -0.762 119.626 120.300 0.146 0.000 2.391 141 Y HA 0.633 5.183 4.550 0.001 0.000 0.341 141 Y C 0.509 176.407 175.900 -0.003 0.000 0.965 141 Y CA -1.250 56.932 58.100 0.137 0.000 1.067 141 Y CB 1.643 40.160 38.460 0.095 0.000 1.199 141 Y HN 0.074 nan 8.280 nan 0.000 0.450 142 I N 5.271 125.906 120.570 0.108 0.000 2.330 142 I HA 0.270 4.440 4.170 0.001 0.000 0.289 142 I C -0.862 175.428 176.117 0.289 0.000 1.001 142 I CA -0.736 60.591 61.300 0.044 0.000 1.193 142 I CB 0.889 38.817 38.000 -0.120 0.000 1.345 142 I HN 0.606 nan 8.210 nan 0.000 0.461 143 N N 5.064 123.930 118.700 0.277 0.000 2.404 143 N HA 0.385 5.126 4.740 0.001 0.000 0.297 143 N C 0.650 176.305 175.510 0.241 0.000 1.163 143 N CA -0.520 52.723 53.050 0.322 0.000 0.864 143 N CB 1.157 39.731 38.487 0.146 0.000 1.247 143 N HN 0.424 nan 8.380 nan 0.000 0.510 144 K N 0.824 121.181 120.400 -0.071 0.000 2.077 144 K HA -0.258 4.063 4.320 0.001 0.000 0.213 144 K C 1.536 178.118 176.600 -0.030 0.000 1.051 144 K CA 2.125 58.303 56.287 -0.182 0.000 0.929 144 K CB -1.423 30.836 32.500 -0.401 0.000 0.715 144 K HN 0.785 nan 8.250 nan 0.000 0.451 145 E N 0.153 120.333 120.200 -0.033 0.000 2.113 145 E HA -0.262 4.088 4.350 0.001 0.000 0.210 145 E C 2.171 178.775 176.600 0.007 0.000 1.040 145 E CA 2.254 58.646 56.400 -0.013 0.000 0.847 145 E CB -0.037 29.658 29.700 -0.008 0.000 0.755 145 E HN 0.947 nan 8.360 nan 0.000 0.459 146 E N -0.721 119.494 120.200 0.025 0.000 2.400 146 E HA -0.063 4.288 4.350 0.001 0.000 0.195 146 E C 2.025 178.622 176.600 -0.006 0.000 1.012 146 E CA 0.129 56.546 56.400 0.029 0.000 0.875 146 E CB -0.151 29.556 29.700 0.012 0.000 0.859 146 E HN 0.054 nan 8.360 nan 0.000 0.498 147 M N 0.903 120.484 119.600 -0.032 0.000 2.132 147 M HA -0.014 4.466 4.480 0.001 0.000 0.263 147 M C 2.104 178.295 176.300 -0.181 0.000 1.065 147 M CA 1.396 56.588 55.300 -0.179 0.000 1.122 147 M CB -0.148 32.404 32.600 -0.080 0.000 1.365 147 M HN 0.096 nan 8.290 nan 0.000 0.411 148 M N 0.010 119.555 119.600 -0.092 0.000 2.082 148 M HA -0.270 4.210 4.480 0.001 0.000 0.258 148 M C 1.726 177.954 176.300 -0.120 0.000 1.069 148 M CA 1.835 57.071 55.300 -0.108 0.000 1.102 148 M CB -1.578 30.983 32.600 -0.065 0.000 1.336 148 M HN 0.272 nan 8.290 nan 0.000 0.404 149 D N 0.554 120.922 120.400 -0.052 0.000 2.106 149 D HA -0.181 4.459 4.640 0.001 0.000 0.191 149 D C 2.037 178.222 176.300 -0.192 0.000 0.997 149 D CA 1.301 55.282 54.000 -0.032 0.000 0.834 149 D CB -0.210 40.718 40.800 0.213 0.000 0.956 149 D HN 0.273 nan 8.370 nan 0.000 0.448 150 I N 1.053 121.530 120.570 -0.156 0.000 2.099 150 I HA -0.211 3.959 4.170 0.001 0.000 0.239 150 I C 2.718 178.705 176.117 -0.216 0.000 1.066 150 I CA 0.817 62.002 61.300 -0.191 0.000 1.324 150 I CB -1.269 36.644 38.000 -0.146 0.000 1.037 150 I HN -0.076 nan 8.210 nan 0.000 0.401 151 V N 1.404 121.147 119.914 -0.285 0.000 2.295 151 V HA -0.299 3.822 4.120 0.001 0.000 0.246 151 V C 3.118 178.979 176.094 -0.389 0.000 1.049 151 V CA 2.769 64.842 62.300 -0.378 0.000 1.024 151 V CB -1.489 30.041 31.823 -0.489 0.000 0.648 151 V HN 0.559 nan 8.190 nan 0.000 0.447 152 K N 0.372 120.588 120.400 -0.307 0.000 2.063 152 K HA -0.113 4.207 4.320 0.001 0.000 0.208 152 K C 2.270 178.807 176.600 -0.106 0.000 1.048 152 K CA 1.988 58.160 56.287 -0.191 0.000 0.928 152 K CB -1.335 31.082 32.500 -0.137 0.000 0.713 152 K HN 0.618 nan 8.250 nan 0.000 0.442 153 A N 0.320 123.039 122.820 -0.168 0.000 1.972 153 A HA 0.050 4.371 4.320 0.001 0.000 0.219 153 A C 2.431 179.987 177.584 -0.048 0.000 1.169 153 A CA 1.601 53.547 52.037 -0.152 0.000 0.635 153 A CB -0.301 18.470 19.000 -0.381 0.000 0.810 153 A HN 0.517 nan 8.150 nan 0.000 0.446 154 I N -2.494 118.048 120.570 -0.046 0.000 2.400 154 I HA -0.125 4.045 4.170 0.001 0.000 0.248 154 I C 2.214 178.367 176.117 0.061 0.000 1.109 154 I CA 0.675 61.944 61.300 -0.051 0.000 1.425 154 I CB -0.248 37.719 38.000 -0.055 0.000 1.094 154 I HN 0.308 nan 8.210 nan 0.000 0.425 155 Y N 1.497 121.721 120.300 -0.127 0.000 2.151 155 Y HA -0.337 4.213 4.550 0.001 0.000 0.284 155 Y C 2.350 178.198 175.900 -0.086 0.000 1.166 155 Y CA 1.353 59.390 58.100 -0.105 0.000 1.163 155 Y CB -0.848 37.551 38.460 -0.101 0.000 0.974 155 Y HN 0.245 nan 8.280 nan 0.000 0.511 156 D N -0.921 119.530 120.400 0.084 0.000 2.117 156 D HA -0.157 4.483 4.640 0.001 0.000 0.197 156 D C 1.621 177.918 176.300 -0.006 0.000 0.987 156 D CA 0.772 54.784 54.000 0.019 0.000 0.829 156 D CB -0.339 40.466 40.800 0.009 0.000 0.961 156 D HN 0.126 nan 8.370 nan 0.000 0.460 170 T N -1.303 113.374 114.554 0.205 0.000 2.550 170 T HA 0.958 5.309 4.350 0.001 0.000 0.256 170 T C -2.130 172.724 174.700 0.257 0.000 0.866 170 T CA 0.105 62.318 62.100 0.189 0.000 1.163 170 T CB 1.408 70.337 68.868 0.103 0.000 1.460 170 T HN 0.564 nan 8.240 nan 0.000 0.498 171 P HA 0.198 nan 4.420 nan 0.000 0.529 171 P C 1.588 178.857 177.300 -0.051 0.000 0.995 171 P CA 1.409 64.459 63.100 -0.083 0.000 2.444 171 P CB 0.437 32.023 31.700 -0.191 0.000 1.161 172 R N 0.830 121.323 120.500 -0.012 0.000 2.070 172 R HA -0.037 4.303 4.340 0.001 0.000 0.233 172 R C 2.456 178.777 176.300 0.035 0.000 1.137 172 R CA 2.702 58.802 56.100 -0.001 0.000 0.945 172 R CB -2.500 27.798 30.300 -0.003 0.000 0.845 172 R HN 0.407 nan 8.270 nan 0.000 0.430 173 Q N 0.224 120.051 119.800 0.045 0.000 2.518 173 Q HA 0.005 4.345 4.340 0.001 0.000 0.217 173 Q C 1.509 177.526 176.000 0.029 0.000 0.974 173 Q CA 1.652 57.477 55.803 0.036 0.000 0.971 173 Q CB -1.075 27.677 28.738 0.024 0.000 0.988 173 Q HN 0.981 nan 8.270 nan 0.000 0.536 174 H N -2.842 116.236 119.070 0.013 0.000 2.735 174 H HA 0.226 4.783 4.556 0.001 0.000 0.250 174 H C 1.847 177.204 175.328 0.049 0.000 0.948 174 H CA 0.702 56.761 56.048 0.018 0.000 1.137 174 H CB 1.275 31.003 29.762 -0.056 0.000 1.440 174 H HN 0.280 nan 8.280 nan 0.000 0.444 175 V N 0.965 120.981 119.914 0.170 0.000 2.427 175 V HA -0.217 3.904 4.120 0.001 0.000 0.248 175 V C 1.465 177.771 176.094 0.353 0.000 1.051 175 V CA 2.076 64.506 62.300 0.216 0.000 1.048 175 V CB -0.209 31.688 31.823 0.122 0.000 0.666 175 V HN 0.478 nan 8.190 nan 0.000 0.456 176 D N 0.279 120.800 120.400 0.202 0.000 2.097 176 D HA -0.149 4.491 4.640 0.001 0.000 0.195 176 D C 2.206 178.618 176.300 0.187 0.000 0.989 176 D CA 1.842 55.943 54.000 0.170 0.000 0.827 176 D CB -0.534 40.312 40.800 0.076 0.000 0.966 176 D HN 0.485 nan 8.370 nan 0.000 0.456 177 V N -0.821 119.179 119.914 0.145 0.000 2.407 177 V HA -0.210 3.911 4.120 0.001 0.000 0.248 177 V C 2.191 178.389 176.094 0.174 0.000 1.055 177 V CA 1.295 63.662 62.300 0.111 0.000 1.049 177 V CB -1.141 30.699 31.823 0.028 0.000 0.662 177 V HN 0.084 nan 8.190 nan 0.000 0.455 178 F N 0.857 120.863 119.950 0.092 0.000 2.046 178 F HA -0.131 4.396 4.527 0.000 0.000 0.297 178 F C 2.082 177.905 175.800 0.037 0.000 1.123 178 F CA 2.469 60.507 58.000 0.062 0.000 1.199 178 F CB -0.406 38.616 39.000 0.036 0.000 0.972 178 F HN 0.157 nan 8.300 nan 0.000 0.474 179 F N 0.632 120.634 119.950 0.086 0.000 2.134 179 F HA -0.191 4.336 4.527 0.001 0.000 0.299 179 F C 2.959 178.728 175.800 -0.051 0.000 1.097 179 F CA 2.086 60.073 58.000 -0.022 0.000 1.264 179 F CB -1.331 37.715 39.000 0.076 0.000 1.001 179 F HN 0.148 nan 8.300 nan 0.000 0.479 180 Q N 0.507 120.413 119.800 0.177 0.000 2.437 180 Q HA 0.023 4.363 4.340 0.001 0.000 0.210 180 Q C 1.564 177.576 176.000 0.020 0.000 0.972 180 Q CA 1.720 57.576 55.803 0.088 0.000 0.903 180 Q CB -1.260 27.523 28.738 0.074 0.000 0.967 180 Q HN 0.474 nan 8.270 nan 0.000 0.486 181 K N -1.463 118.920 120.400 -0.028 0.000 2.506 181 K HA 0.715 5.035 4.320 0.001 0.000 0.204 181 K C 1.093 177.597 176.600 -0.160 0.000 1.045 181 K CA 0.533 56.779 56.287 -0.068 0.000 1.074 181 K CB 0.214 32.693 32.500 -0.035 0.000 0.842 181 K HN 0.454 nan 8.250 nan 0.000 0.514 182 M N -0.473 118.979 119.600 -0.246 0.000 2.069 182 M HA 0.242 4.722 4.480 0.001 0.000 0.208 182 M C -0.617 175.550 176.300 -0.221 0.000 1.459 182 M CA 0.183 55.276 55.300 -0.344 0.000 0.992 182 M CB 1.247 33.372 32.600 -0.791 0.000 1.566 182 M HN 0.233 nan 8.290 nan 0.000 0.571 183 D N 1.837 122.131 120.400 -0.177 0.000 2.367 183 D HA 0.028 4.669 4.640 0.001 0.000 0.255 183 D C 0.902 177.201 176.300 -0.002 0.000 1.300 183 D CA 0.515 54.498 54.000 -0.027 0.000 0.959 183 D CB 0.577 41.481 40.800 0.173 0.000 1.064 183 D HN 0.138 nan 8.370 nan 0.000 0.509 184 K N 2.899 123.286 120.400 -0.023 0.000 1.978 184 K HA -0.162 4.158 4.320 0.001 0.000 0.214 184 K C 1.380 177.983 176.600 0.004 0.000 1.049 184 K CA 1.298 57.574 56.287 -0.018 0.000 0.939 184 K CB 0.003 32.486 32.500 -0.028 0.000 0.721 184 K HN 0.575 nan 8.250 nan 0.000 0.441 185 N N 0.583 119.291 118.700 0.013 0.000 2.467 185 N HA -0.087 4.653 4.740 0.001 0.000 0.184 185 N C -0.181 175.348 175.510 0.031 0.000 1.106 185 N CA 0.512 53.574 53.050 0.019 0.000 0.892 185 N CB 0.314 38.811 38.487 0.018 0.000 0.969 185 N HN -0.031 nan 8.380 nan 0.000 0.454 186 K N 0.643 121.072 120.400 0.049 0.000 3.299 186 K HA -0.101 4.219 4.320 0.001 0.000 0.284 186 K C -0.318 176.317 176.600 0.059 0.000 1.235 186 K CA 0.966 57.289 56.287 0.060 0.000 0.833 186 K CB -1.750 30.774 32.500 0.040 0.000 1.330 186 K HN 0.583 nan 8.250 nan 0.000 0.510 187 D N -0.865 119.580 120.400 0.074 0.000 2.328 187 D HA 0.194 4.835 4.640 0.001 0.000 0.221 187 D C 1.191 177.544 176.300 0.087 0.000 1.072 187 D CA 0.618 54.661 54.000 0.072 0.000 0.850 187 D CB -0.157 40.688 40.800 0.075 0.000 0.922 187 D HN 0.419 nan 8.370 nan 0.000 0.516 188 G N 0.371 109.237 108.800 0.110 0.000 2.155 188 G HA2 -0.236 3.724 3.960 0.001 0.000 0.257 188 G HA3 -0.236 3.724 3.960 0.001 0.000 0.257 188 G C -0.069 174.957 174.900 0.211 0.000 0.983 188 G CA 0.377 45.519 45.100 0.070 0.000 0.676 188 G HN 0.434 nan 8.290 nan 0.000 0.528 189 I N 0.443 121.200 120.570 0.312 0.000 2.512 189 I HA 0.555 4.726 4.170 0.001 0.000 0.287 189 I C -0.422 175.844 176.117 0.249 0.000 1.069 189 I CA -1.135 60.374 61.300 0.348 0.000 1.056 189 I CB 1.928 40.103 38.000 0.291 0.000 1.229 189 I HN -0.045 nan 8.210 nan 0.000 0.429 190 V N 8.225 128.270 119.914 0.218 0.000 2.347 190 V HA 0.532 4.652 4.120 0.001 0.000 0.280 190 V C 0.402 176.543 176.094 0.079 0.000 1.021 190 V CA -0.091 62.237 62.300 0.046 0.000 0.847 190 V CB 1.835 33.560 31.823 -0.163 0.000 0.990 190 V HN 0.934 nan 8.190 nan 0.000 0.444 191 T N 3.893 118.431 114.554 -0.028 0.000 2.897 191 T HA 0.337 4.687 4.350 0.001 0.000 0.278 191 T C 0.987 175.593 174.700 -0.157 0.000 0.981 191 T CA -0.409 61.625 62.100 -0.111 0.000 0.973 191 T CB 1.317 70.008 68.868 -0.295 0.000 1.092 191 T HN 0.450 nan 8.240 nan 0.000 0.543 192 L N 0.633 121.517 121.223 -0.564 0.000 2.012 192 L HA -0.022 4.318 4.340 0.001 0.000 0.210 192 L C 1.966 178.583 176.870 -0.421 0.000 1.073 192 L CA 2.003 56.214 54.840 -1.049 0.000 0.748 192 L CB -1.312 40.135 42.059 -1.020 0.000 0.891 192 L HN 0.715 nan 8.230 nan 0.000 0.431 193 D N -0.544 119.695 120.400 -0.269 0.000 2.144 193 D HA -0.213 4.427 4.640 0.001 0.000 0.199 193 D C 2.132 178.359 176.300 -0.122 0.000 0.984 193 D CA 1.289 55.191 54.000 -0.165 0.000 0.834 193 D CB 0.074 40.805 40.800 -0.115 0.000 0.955 193 D HN 0.535 nan 8.370 nan 0.000 0.465 194 E N -0.835 119.307 120.200 -0.097 0.000 2.077 194 E HA -0.162 4.188 4.350 0.001 0.000 0.193 194 E C 1.833 178.418 176.600 -0.024 0.000 0.989 194 E CA 0.514 56.879 56.400 -0.058 0.000 0.800 194 E CB -0.088 29.586 29.700 -0.043 0.000 0.746 194 E HN 0.186 nan 8.360 nan 0.000 0.452 195 F N 0.742 120.606 119.950 -0.143 0.000 2.206 195 F HA -0.053 4.474 4.527 0.000 0.000 0.298 195 F C 1.673 177.412 175.800 -0.102 0.000 1.090 195 F CA 0.948 58.898 58.000 -0.082 0.000 1.323 195 F CB -0.052 39.005 39.000 0.095 0.000 1.028 195 F HN -0.019 nan 8.300 nan 0.000 0.492 196 L N 0.258 121.354 121.223 -0.211 0.000 1.988 196 L HA -0.210 4.130 4.340 0.001 0.000 0.207 196 L C 2.581 179.301 176.870 -0.250 0.000 1.071 196 L CA 1.989 56.649 54.840 -0.300 0.000 0.744 196 L CB -1.000 40.898 42.059 -0.268 0.000 0.893 196 L HN 0.194 nan 8.230 nan 0.000 0.433 197 E N -0.725 119.372 120.200 -0.171 0.000 2.153 197 E HA -0.217 4.133 4.350 0.001 0.000 0.194 197 E C 2.079 178.595 176.600 -0.140 0.000 0.988 197 E CA 1.638 57.961 56.400 -0.129 0.000 0.811 197 E CB -0.400 29.245 29.700 -0.091 0.000 0.746 197 E HN 0.200 nan 8.360 nan 0.000 0.466 198 S N -1.054 114.543 115.700 -0.173 0.000 2.383 198 S HA -0.099 4.371 4.470 0.001 0.000 0.227 198 S C 1.767 176.249 174.600 -0.195 0.000 1.026 198 S CA 1.120 59.218 58.200 -0.171 0.000 0.981 198 S CB -0.469 62.624 63.200 -0.179 0.000 0.818 198 S HN 0.611 nan 8.310 nan 0.000 0.472 199 C N 1.721 120.849 119.300 -0.287 0.000 2.485 199 C HA 0.123 4.583 4.460 0.001 0.000 0.278 199 C C 2.700 177.592 174.990 -0.163 0.000 1.356 199 C CA -0.122 58.739 59.018 -0.262 0.000 1.747 199 C CB -0.907 26.579 27.740 -0.422 0.000 2.001 199 C HN 0.609 nan 8.230 nan 0.000 0.501 200 Q N 1.209 120.917 119.800 -0.153 0.000 2.170 200 Q HA -0.224 4.116 4.340 0.001 0.000 0.203 200 Q C 1.744 177.701 176.000 -0.072 0.000 0.976 200 Q CA 1.283 57.028 55.803 -0.096 0.000 0.858 200 Q CB -0.525 28.163 28.738 -0.083 0.000 0.907 200 Q HN 0.754 nan 8.270 nan 0.000 0.433 201 E N 1.138 121.291 120.200 -0.078 0.000 2.274 201 E HA -0.107 4.243 4.350 0.001 0.000 0.194 201 E C 0.195 176.767 176.600 -0.047 0.000 0.996 201 E CA 0.082 56.447 56.400 -0.057 0.000 0.840 201 E CB 0.229 29.893 29.700 -0.059 0.000 0.772 201 E HN 0.139 nan 8.360 nan 0.000 0.491 202 D N 0.905 121.273 120.400 -0.054 0.000 2.453 202 D HA -0.056 4.585 4.640 0.001 0.000 0.223 202 D C 0.342 176.629 176.300 -0.022 0.000 1.183 202 D CA -0.081 53.898 54.000 -0.035 0.000 0.933 202 D CB 0.789 41.568 40.800 -0.036 0.000 1.038 202 D HN 0.123 nan 8.370 nan 0.000 0.513 203 D N 3.615 124.007 120.400 -0.014 0.000 2.191 203 D HA -0.275 4.365 4.640 0.001 0.000 0.195 203 D C 1.473 177.773 176.300 0.001 0.000 1.003 203 D CA 1.734 55.730 54.000 -0.007 0.000 0.867 203 D CB 0.159 40.957 40.800 -0.003 0.000 0.926 203 D HN 0.593 nan 8.370 nan 0.000 0.450 204 N N -0.015 118.689 118.700 0.007 0.000 2.336 204 N HA -0.114 4.626 4.740 0.001 0.000 0.177 204 N C 2.503 178.027 175.510 0.022 0.000 1.018 204 N CA 1.342 54.402 53.050 0.017 0.000 0.878 204 N CB -0.939 37.562 38.487 0.024 0.000 0.997 204 N HN 0.372 nan 8.380 nan 0.000 0.433 205 I N 1.178 121.761 120.570 0.021 0.000 2.315 205 I HA -0.132 4.038 4.170 0.001 0.000 0.251 205 I C 2.654 178.778 176.117 0.011 0.000 1.125 205 I CA 1.890 63.205 61.300 0.026 0.000 1.392 205 I CB -1.214 36.795 38.000 0.016 0.000 1.065 205 I HN 0.225 nan 8.210 nan 0.000 0.424 206 M N 0.910 120.508 119.600 -0.003 0.000 2.156 206 M HA 0.010 4.491 4.480 0.001 0.000 0.264 206 M C 2.577 178.882 176.300 0.008 0.000 1.067 206 M CA 2.260 57.556 55.300 -0.007 0.000 1.131 206 M CB -0.320 32.271 32.600 -0.015 0.000 1.368 206 M HN 0.463 nan 8.290 nan 0.000 0.416 207 R N 0.028 120.536 120.500 0.013 0.000 2.189 207 R HA 0.191 4.531 4.340 0.001 0.000 0.218 207 R C 2.167 178.482 176.300 0.026 0.000 1.074 207 R CA 1.766 57.877 56.100 0.020 0.000 0.991 207 R CB -2.138 28.174 30.300 0.019 0.000 0.883 207 R HN 0.733 nan 8.270 nan 0.000 0.457 208 S N 0.551 116.267 115.700 0.027 0.000 2.357 208 S HA 0.288 4.759 4.470 0.001 0.000 0.221 208 S C 2.203 176.819 174.600 0.027 0.000 1.031 208 S CA 1.659 59.877 58.200 0.031 0.000 0.982 208 S CB -0.472 62.752 63.200 0.040 0.000 0.853 208 S HN 1.128 nan 8.310 nan 0.000 0.458 209 L N 0.280 121.518 121.223 0.025 0.000 2.718 209 L HA 0.477 4.817 4.340 0.001 0.000 0.242 209 L C 1.572 178.456 176.870 0.023 0.000 1.203 209 L CA 0.940 55.792 54.840 0.021 0.000 1.011 209 L CB -1.515 40.556 42.059 0.019 0.000 1.250 209 L HN 0.664 nan 8.230 nan 0.000 0.437 210 Q N -0.587 119.232 119.800 0.032 0.000 2.379 210 Q HA 0.513 4.854 4.340 0.001 0.000 0.184 210 Q C 1.241 177.287 176.000 0.076 0.000 0.663 210 Q CA 0.462 56.295 55.803 0.050 0.000 0.870 210 Q CB 0.245 29.009 28.738 0.043 0.000 1.238 210 Q HN 0.677 nan 8.270 nan 0.000 0.475 211 L N 2.377 123.640 121.223 0.067 0.000 2.884 211 L HA -0.110 4.231 4.340 0.001 0.000 0.294 211 L C 0.156 177.094 176.870 0.112 0.000 1.164 211 L CA 0.816 55.709 54.840 0.087 0.000 0.918 211 L CB -1.681 40.411 42.059 0.056 0.000 1.281 211 L HN 0.321 nan 8.230 nan 0.000 0.478 212 F N 3.923 123.880 119.950 0.012 0.000 2.518 212 F HA 0.471 4.998 4.527 0.000 0.000 0.375 212 F C 0.836 176.650 175.800 0.024 0.000 1.097 212 F CA 0.573 58.582 58.000 0.016 0.000 1.108 212 F CB 0.037 39.047 39.000 0.016 0.000 1.078 212 F HN 1.043 nan 8.300 nan 0.000 0.564 213 Q N 5.455 124.928 119.800 -0.544 0.000 2.295 213 Q HA 0.259 4.599 4.340 0.001 0.000 0.259 213 Q C -0.401 175.122 176.000 -0.795 0.000 0.976 213 Q CA -0.235 55.274 55.803 -0.490 0.000 0.923 213 Q CB -0.065 28.523 28.738 -0.251 0.000 1.185 213 Q HN 0.865 nan 8.270 nan 0.000 0.410 214 N N 0.447 118.853 118.700 -0.490 0.000 2.696 214 N HA 0.423 5.163 4.740 0.001 0.000 0.308 214 N C 0.150 175.594 175.510 -0.109 0.000 1.915 214 N CA -0.200 52.668 53.050 -0.304 0.000 0.906 214 N CB 0.728 39.181 38.487 -0.058 0.000 1.284 214 N HN 0.676 nan 8.380 nan 0.000 0.488 215 V N 0.806 120.651 119.914 -0.115 0.000 2.644 215 V HA 0.114 4.234 4.120 0.001 0.000 0.303 215 V C 0.259 176.315 176.094 -0.063 0.000 1.058 215 V CA 1.068 63.319 62.300 -0.081 0.000 1.228 215 V CB -0.214 31.551 31.823 -0.096 0.000 0.861 215 V HN 0.747 nan 8.190 nan 0.000 0.484 216 M N 0.000 119.580 119.600 -0.033 0.000 2.572 216 M HA 0.000 4.480 4.480 0.001 0.000 0.227 216 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 216 M CB 0.000 32.608 32.600 0.014 0.000 1.302 216 M HN 0.000 nan 8.290 nan 0.000 0.411