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 5p21_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 T N 2.002 116.490 114.554 -0.110 0.000 2.867 2 T HA 0.199 4.552 4.350 0.004 0.000 0.297 2 T C -0.505 174.020 174.700 -0.292 0.000 0.989 2 T CA 0.274 62.235 62.100 -0.231 0.000 1.159 2 T CB -0.120 68.594 68.868 -0.258 0.000 0.928 2 T HN 0.507 nan 8.240 nan 0.000 0.538 3 E N 2.068 122.067 120.200 -0.334 0.000 2.195 3 E HA 0.364 4.716 4.350 0.004 0.000 0.271 3 E C -1.201 175.171 176.600 -0.380 0.000 0.923 3 E CA -0.704 55.545 56.400 -0.252 0.000 0.790 3 E CB 1.622 31.252 29.700 -0.117 0.000 1.155 3 E HN 0.589 nan 8.360 nan 0.000 0.402 4 Y N 1.247 121.541 120.300 -0.009 0.000 2.331 4 Y HA 0.248 4.800 4.550 0.003 0.000 0.334 4 Y C 0.065 175.953 175.900 -0.020 0.000 0.960 4 Y CA -0.929 57.163 58.100 -0.013 0.000 1.130 4 Y CB 1.454 39.912 38.460 -0.003 0.000 1.164 4 Y HN 0.100 nan 8.280 nan 0.000 0.458 5 K N 6.079 126.531 120.400 0.087 0.000 2.257 5 K HA 0.399 4.722 4.320 0.004 0.000 0.270 5 K C -1.002 175.565 176.600 -0.054 0.000 1.098 5 K CA -0.170 56.125 56.287 0.012 0.000 0.943 5 K CB 0.640 33.130 32.500 -0.016 0.000 1.316 5 K HN 0.618 nan 8.250 nan 0.000 0.447 6 L N 2.472 123.676 121.223 -0.031 0.000 2.322 6 L HA 0.553 4.896 4.340 0.004 0.000 0.279 6 L C -0.158 176.632 176.870 -0.134 0.000 1.036 6 L CA -1.285 53.499 54.840 -0.092 0.000 0.807 6 L CB 1.652 43.743 42.059 0.054 0.000 1.226 6 L HN 0.113 nan 8.230 nan 0.000 0.433 7 V N 2.891 122.649 119.914 -0.260 0.000 2.588 7 V HA 0.370 4.493 4.120 0.004 0.000 0.304 7 V C -0.205 175.858 176.094 -0.052 0.000 1.042 7 V CA -0.664 61.537 62.300 -0.166 0.000 0.877 7 V CB 2.412 34.120 31.823 -0.191 0.000 0.996 7 V HN 0.429 nan 8.190 nan 0.000 0.425 8 V N 5.864 125.755 119.914 -0.039 0.000 2.350 8 V HA 0.612 4.734 4.120 0.004 0.000 0.276 8 V C 0.008 176.063 176.094 -0.065 0.000 1.028 8 V CA -0.384 61.893 62.300 -0.039 0.000 0.860 8 V CB 1.428 33.243 31.823 -0.014 0.000 0.990 8 V HN 0.751 nan 8.190 nan 0.000 0.453 9 V N 2.050 121.923 119.914 -0.068 0.000 3.074 9 V HA 1.165 5.288 4.120 0.004 0.000 0.314 9 V C 0.085 175.934 176.094 -0.408 0.000 1.117 9 V CA -0.118 62.070 62.300 -0.188 0.000 1.014 9 V CB 1.617 33.387 31.823 -0.088 0.000 1.057 9 V HN 1.395 nan 8.190 nan 0.000 0.438 10 G N -0.001 108.357 108.800 -0.737 0.000 2.353 10 G HA2 0.618 4.581 3.960 0.004 0.000 0.308 10 G HA3 0.618 4.581 3.960 0.004 0.000 0.308 10 G C -0.453 174.300 174.900 -0.245 0.000 1.418 10 G CA -0.094 44.622 45.100 -0.639 0.000 0.966 10 G HN 1.951 nan 8.290 nan 0.000 0.638 11 A N -0.559 122.261 122.820 0.001 0.000 2.386 11 A HA 0.699 5.022 4.320 0.004 0.000 0.246 11 A C 1.358 178.988 177.584 0.077 0.000 1.089 11 A CA 0.882 53.006 52.037 0.144 0.000 0.790 11 A CB -0.024 19.085 19.000 0.182 0.000 1.042 11 A HN 2.378 nan 8.150 nan 0.000 0.497 12 G N -1.065 107.786 108.800 0.085 0.000 2.353 12 G HA2 0.504 4.467 3.960 0.004 0.000 0.239 12 G HA3 0.504 4.467 3.960 0.004 0.000 0.239 12 G C 1.203 176.125 174.900 0.035 0.000 1.295 12 G CA 0.492 45.618 45.100 0.043 0.000 0.884 12 G HN 2.329 nan 8.290 nan 0.000 0.537 13 G N -0.000 108.798 108.800 -0.002 0.000 2.159 13 G HA2 -0.236 3.727 3.960 0.004 0.000 0.256 13 G HA3 -0.236 3.727 3.960 0.004 0.000 0.256 13 G C 1.232 176.145 174.900 0.021 0.000 0.977 13 G CA 0.926 46.027 45.100 0.002 0.000 0.652 13 G HN 1.952 nan 8.290 nan 0.000 0.531 14 V N -2.355 117.571 119.914 0.021 0.000 3.217 14 V HA 0.514 4.637 4.120 0.004 0.000 0.264 14 V C 1.927 178.018 176.094 -0.005 0.000 1.135 14 V CA 1.588 63.901 62.300 0.022 0.000 1.142 14 V CB -0.254 31.588 31.823 0.032 0.000 0.754 14 V HN 2.260 nan 8.190 nan 0.000 0.484 15 G N 0.175 108.969 108.800 -0.011 0.000 2.141 15 G HA2 -0.201 3.762 3.960 0.004 0.000 0.164 15 G HA3 -0.201 3.762 3.960 0.004 0.000 0.164 15 G C 0.523 175.410 174.900 -0.023 0.000 1.009 15 G CA 0.258 45.355 45.100 -0.005 0.000 0.677 15 G HN 0.471 nan 8.290 nan 0.000 0.508 16 K N 0.446 120.823 120.400 -0.038 0.000 2.032 16 K HA -0.061 4.261 4.320 0.004 0.000 0.209 16 K C 2.605 179.192 176.600 -0.021 0.000 1.048 16 K CA 1.787 58.051 56.287 -0.038 0.000 0.927 16 K CB -0.231 32.236 32.500 -0.056 0.000 0.712 16 K HN 0.309 nan 8.250 nan 0.000 0.441 17 S N 0.741 116.419 115.700 -0.036 0.000 2.368 17 S HA -0.105 4.368 4.470 0.004 0.000 0.224 17 S C 2.149 176.702 174.600 -0.080 0.000 1.029 17 S CA 1.119 59.291 58.200 -0.046 0.000 0.988 17 S CB -0.209 62.963 63.200 -0.047 0.000 0.838 17 S HN 0.438 nan 8.310 nan 0.000 0.462 18 A N 1.376 124.158 122.820 -0.063 0.000 1.933 18 A HA -0.022 4.301 4.320 0.004 0.000 0.218 18 A C 2.098 179.674 177.584 -0.014 0.000 1.175 18 A CA 1.127 53.134 52.037 -0.051 0.000 0.628 18 A CB -0.696 18.334 19.000 0.051 0.000 0.814 18 A HN 0.448 nan 8.150 nan 0.000 0.444 19 L N -0.945 120.287 121.223 0.014 0.000 2.027 19 L HA -0.156 4.186 4.340 0.004 0.000 0.206 19 L C 2.832 179.739 176.870 0.061 0.000 1.074 19 L CA 1.807 56.688 54.840 0.068 0.000 0.745 19 L CB -0.885 41.235 42.059 0.101 0.000 0.898 19 L HN 0.341 nan 8.230 nan 0.000 0.433 20 T N 0.102 114.659 114.554 0.006 0.000 2.708 20 T HA -0.146 4.206 4.350 0.004 0.000 0.266 20 T C 1.898 176.350 174.700 -0.414 0.000 1.037 20 T CA 1.369 63.343 62.100 -0.210 0.000 1.146 20 T CB -0.185 68.556 68.868 -0.212 0.000 0.865 20 T HN 0.191 nan 8.240 nan 0.000 0.435 21 I N 0.803 121.159 120.570 -0.356 0.000 2.315 21 I HA -0.146 4.026 4.170 0.004 0.000 0.248 21 I C 2.796 178.763 176.117 -0.250 0.000 1.117 21 I CA 0.918 62.010 61.300 -0.347 0.000 1.404 21 I CB -0.315 37.497 38.000 -0.315 0.000 1.071 21 I HN 0.167 nan 8.210 nan 0.000 0.419 22 Q N 1.254 120.944 119.800 -0.184 0.000 2.061 22 Q HA -0.236 4.106 4.340 0.004 0.000 0.204 22 Q C 2.092 178.013 176.000 -0.133 0.000 0.984 22 Q CA 1.896 57.634 55.803 -0.109 0.000 0.846 22 Q CB -0.528 28.184 28.738 -0.042 0.000 0.902 22 Q HN 0.439 nan 8.270 nan 0.000 0.421 23 L N -0.558 120.535 121.223 -0.216 0.000 2.017 23 L HA -0.133 4.209 4.340 0.004 0.000 0.208 23 L C 1.912 178.635 176.870 -0.246 0.000 1.073 23 L CA 1.535 56.199 54.840 -0.294 0.000 0.745 23 L CB -0.368 41.322 42.059 -0.616 0.000 0.894 23 L HN 0.281 nan 8.230 nan 0.000 0.432 24 I N -1.119 119.287 120.570 -0.274 0.000 2.400 24 I HA -0.122 4.051 4.170 0.004 0.000 0.248 24 I C 1.966 178.033 176.117 -0.083 0.000 1.109 24 I CA 1.224 62.409 61.300 -0.192 0.000 1.425 24 I CB -0.926 36.912 38.000 -0.269 0.000 1.094 24 I HN 0.441 nan 8.210 nan 0.000 0.425 25 Q N -0.349 119.421 119.800 -0.049 0.000 2.217 25 Q HA 0.151 4.494 4.340 0.004 0.000 0.217 25 Q C -0.473 175.607 176.000 0.133 0.000 0.844 25 Q CA -0.171 55.675 55.803 0.071 0.000 0.957 25 Q CB 0.572 29.417 28.738 0.178 0.000 1.127 25 Q HN 0.351 nan 8.270 nan 0.000 0.503 26 N N 1.573 120.311 118.700 0.063 0.000 2.708 26 N HA -0.200 4.543 4.740 0.004 0.000 0.255 26 N C -1.406 174.214 175.510 0.183 0.000 1.046 26 N CA 1.237 54.332 53.050 0.074 0.000 0.715 26 N CB -1.115 37.396 38.487 0.041 0.000 0.895 26 N HN 0.624 nan 8.380 nan 0.000 0.545 27 H N -3.449 115.622 119.070 0.002 0.000 3.060 27 H HA 0.445 5.003 4.556 0.004 0.000 0.330 27 H C -1.487 173.895 175.328 0.091 0.000 1.305 27 H CA -1.210 54.863 56.048 0.041 0.000 1.209 27 H CB 0.327 30.099 29.762 0.018 0.000 1.913 27 H HN -0.022 nan 8.280 nan 0.000 0.534 28 F N 3.992 123.896 119.950 -0.076 0.000 2.424 28 F HA 0.419 4.948 4.527 0.004 0.000 0.356 28 F C -0.328 175.395 175.800 -0.128 0.000 1.110 28 F CA -0.757 57.163 58.000 -0.132 0.000 1.161 28 F CB 0.794 39.762 39.000 -0.054 0.000 1.115 28 F HN 0.611 nan 8.300 nan 0.000 0.507 29 V N 3.226 122.683 119.914 -0.762 0.000 2.465 29 V HA 0.441 4.564 4.120 0.004 0.000 0.279 29 V C -0.795 174.684 176.094 -1.025 0.000 1.045 29 V CA -0.507 61.400 62.300 -0.654 0.000 0.938 29 V CB 1.413 33.002 31.823 -0.391 0.000 0.986 29 V HN 0.775 nan 8.190 nan 0.000 0.467 30 D N 3.974 123.982 120.400 -0.652 0.000 2.443 30 D HA 0.385 5.028 4.640 0.004 0.000 0.281 30 D C -0.219 175.977 176.300 -0.174 0.000 1.210 30 D CA -0.127 53.590 54.000 -0.471 0.000 0.875 30 D CB 0.519 41.126 40.800 -0.323 0.000 1.125 30 D HN 0.986 nan 8.370 nan 0.000 0.503 31 E N 0.310 120.431 120.200 -0.132 0.000 2.437 31 E HA 0.171 4.523 4.350 0.004 0.000 0.280 31 E C -1.272 175.345 176.600 0.028 0.000 1.044 31 E CA -1.126 55.266 56.400 -0.013 0.000 0.826 31 E CB 0.764 30.463 29.700 -0.000 0.000 1.358 31 E HN 0.133 nan 8.360 nan 0.000 0.459 32 Y N 1.523 121.804 120.300 -0.032 0.000 2.436 32 Y HA 0.294 4.847 4.550 0.005 0.000 0.343 32 Y C -0.791 175.102 175.900 -0.011 0.000 1.008 32 Y CA 0.452 58.543 58.100 -0.015 0.000 1.241 32 Y CB 0.748 39.207 38.460 -0.002 0.000 1.153 32 Y HN 0.585 nan 8.280 nan 0.000 0.521 33 D N 7.740 128.004 120.400 -0.227 0.000 2.752 33 D HA 0.257 4.899 4.640 0.004 0.000 0.242 33 D C -2.856 173.328 176.300 -0.193 0.000 1.295 33 D CA -1.267 52.654 54.000 -0.131 0.000 0.846 33 D CB 0.584 41.355 40.800 -0.049 0.000 1.454 33 D HN 0.301 nan 8.370 nan 0.000 0.535 34 P HA 0.156 nan 4.420 nan 0.000 0.264 34 P C -0.226 177.031 177.300 -0.073 0.000 1.193 34 P CA 0.072 63.060 63.100 -0.187 0.000 0.763 34 P CB 0.696 32.298 31.700 -0.163 0.000 0.810 35 T N 3.284 117.802 114.554 -0.059 0.000 2.910 35 T HA 0.181 4.534 4.350 0.004 0.000 0.293 35 T C 1.386 176.089 174.700 0.006 0.000 1.015 35 T CA -0.340 61.745 62.100 -0.025 0.000 1.094 35 T CB 0.658 69.503 68.868 -0.038 0.000 0.968 35 T HN 0.165 nan 8.240 nan 0.000 0.521 36 I N 0.837 121.431 120.570 0.041 0.000 2.962 36 I HA 0.312 4.484 4.170 0.004 0.000 0.246 36 I C 0.865 177.037 176.117 0.092 0.000 1.091 36 I CA 0.786 62.163 61.300 0.129 0.000 1.469 36 I CB -0.348 37.735 38.000 0.137 0.000 1.324 36 I HN 0.687 nan 8.210 nan 0.000 0.461 37 E N 0.726 120.958 120.200 0.053 0.000 2.647 37 E HA 0.190 4.543 4.350 0.004 0.000 0.320 37 E C -1.897 174.692 176.600 -0.020 0.000 0.951 37 E CA -0.327 56.077 56.400 0.007 0.000 0.809 37 E CB 1.561 31.320 29.700 0.098 0.000 1.295 37 E HN 0.050 nan 8.360 nan 0.000 0.407 38 D N 2.032 122.401 120.400 -0.052 0.000 2.646 38 D HA 0.355 4.997 4.640 0.004 0.000 0.245 38 D C -0.895 175.305 176.300 -0.167 0.000 1.099 38 D CA -0.340 53.581 54.000 -0.132 0.000 0.849 38 D CB 2.090 42.822 40.800 -0.112 0.000 1.448 38 D HN 0.384 nan 8.370 nan 0.000 0.489 39 S N 0.912 116.443 115.700 -0.280 0.000 2.532 39 S HA 0.722 5.195 4.470 0.004 0.000 0.301 39 S C -1.058 173.303 174.600 -0.398 0.000 1.083 39 S CA -0.692 57.388 58.200 -0.200 0.000 1.025 39 S CB 1.293 64.433 63.200 -0.100 0.000 1.056 39 S HN 0.345 nan 8.310 nan 0.000 0.494 40 Y N 0.143 120.427 120.300 -0.027 0.000 2.442 40 Y HA 0.607 5.159 4.550 0.004 0.000 0.344 40 Y C 0.295 176.179 175.900 -0.027 0.000 0.976 40 Y CA -0.886 57.196 58.100 -0.031 0.000 1.040 40 Y CB 2.171 40.602 38.460 -0.049 0.000 1.228 40 Y HN 0.602 nan 8.280 nan 0.000 0.451 41 R N 2.169 122.734 120.500 0.108 0.000 2.513 41 R HA 0.616 4.959 4.340 0.004 0.000 0.301 41 R C -1.369 174.963 176.300 0.054 0.000 0.968 41 R CA -1.152 54.985 56.100 0.061 0.000 0.872 41 R CB 1.997 32.314 30.300 0.028 0.000 1.177 41 R HN 0.433 nan 8.270 nan 0.000 0.444 42 K N 2.062 122.486 120.400 0.039 0.000 2.535 42 K HA 0.134 4.457 4.320 0.004 0.000 0.250 42 K C -1.438 175.175 176.600 0.022 0.000 0.948 42 K CA -0.779 55.522 56.287 0.024 0.000 0.796 42 K CB 1.618 34.122 32.500 0.006 0.000 1.216 42 K HN 0.333 nan 8.250 nan 0.000 0.432 43 Q N 3.221 123.031 119.800 0.017 0.000 2.296 43 Q HA 0.496 4.839 4.340 0.004 0.000 0.262 43 Q C -0.809 175.198 176.000 0.012 0.000 0.981 43 Q CA -0.256 55.556 55.803 0.015 0.000 0.905 43 Q CB 0.914 29.658 28.738 0.009 0.000 1.186 43 Q HN 0.422 nan 8.270 nan 0.000 0.399 44 V N 0.730 120.651 119.914 0.011 0.000 3.167 44 V HA 0.827 4.949 4.120 0.004 0.000 0.310 44 V C -0.967 175.114 176.094 -0.021 0.000 1.207 44 V CA -1.093 61.205 62.300 -0.004 0.000 1.059 44 V CB 2.154 33.972 31.823 -0.007 0.000 1.079 44 V HN 0.502 nan 8.190 nan 0.000 0.446 45 V N 1.998 121.885 119.914 -0.046 0.000 2.407 45 V HA 0.564 4.686 4.120 0.004 0.000 0.291 45 V C -0.473 175.541 176.094 -0.132 0.000 1.018 45 V CA -0.164 62.101 62.300 -0.057 0.000 0.842 45 V CB 1.185 32.987 31.823 -0.035 0.000 0.996 45 V HN 0.722 nan 8.190 nan 0.000 0.426 46 I N 4.003 124.473 120.570 -0.167 0.000 2.389 46 I HA 0.427 4.600 4.170 0.004 0.000 0.288 46 I C -0.055 175.959 176.117 -0.173 0.000 0.999 46 I CA -0.528 60.588 61.300 -0.307 0.000 1.129 46 I CB 1.672 39.401 38.000 -0.452 0.000 1.288 46 I HN 0.633 nan 8.210 nan 0.000 0.444 47 D N 5.413 125.732 120.400 -0.135 0.000 2.701 47 D HA -0.217 4.425 4.640 0.004 0.000 0.235 47 D C 1.162 177.438 176.300 -0.041 0.000 1.155 47 D CA 1.392 55.353 54.000 -0.066 0.000 0.649 47 D CB -0.928 39.840 40.800 -0.054 0.000 1.050 47 D HN 1.170 nan 8.370 nan 0.000 0.425 48 G N 0.232 109.008 108.800 -0.041 0.000 2.184 48 G HA2 -0.375 3.587 3.960 0.004 0.000 0.264 48 G HA3 -0.375 3.587 3.960 0.004 0.000 0.264 48 G C 0.104 174.995 174.900 -0.016 0.000 0.975 48 G CA 0.649 45.735 45.100 -0.023 0.000 0.642 48 G HN 0.624 nan 8.290 nan 0.000 0.536 49 E N 1.045 121.235 120.200 -0.016 0.000 2.200 49 E HA 0.481 4.833 4.350 0.004 0.000 0.283 49 E C 0.196 176.800 176.600 0.007 0.000 1.015 49 E CA -0.032 56.373 56.400 0.008 0.000 0.819 49 E CB 0.574 30.297 29.700 0.038 0.000 1.081 49 E HN 0.095 nan 8.360 nan 0.000 0.397 50 T N 4.249 118.808 114.554 0.009 0.000 2.814 50 T HA 0.343 4.696 4.350 0.004 0.000 0.297 50 T C -0.261 174.455 174.700 0.026 0.000 0.956 50 T CA -0.410 61.695 62.100 0.008 0.000 1.123 50 T CB -0.594 68.275 68.868 0.001 0.000 0.902 50 T HN 0.590 nan 8.240 nan 0.000 0.528 51 C N 4.421 123.746 119.300 0.041 0.000 3.291 51 C HA 0.841 5.304 4.460 0.004 0.000 0.316 51 C C -0.974 174.053 174.990 0.063 0.000 1.391 51 C CA -1.418 57.641 59.018 0.069 0.000 1.394 51 C CB 0.421 28.297 27.740 0.227 0.000 1.744 51 C HN 0.913 nan 8.230 nan 0.000 0.461 52 L N 1.253 122.511 121.223 0.057 0.000 2.333 52 L HA 0.738 5.081 4.340 0.004 0.000 0.280 52 L C -1.157 175.775 176.870 0.103 0.000 1.004 52 L CA -0.476 54.396 54.840 0.053 0.000 0.820 52 L CB 1.271 43.340 42.059 0.016 0.000 1.247 52 L HN 0.702 nan 8.230 nan 0.000 0.416 53 L N 4.845 126.125 121.223 0.097 0.000 2.260 53 L HA 0.385 4.728 4.340 0.004 0.000 0.289 53 L C -0.306 176.609 176.870 0.075 0.000 1.057 53 L CA 0.142 55.046 54.840 0.108 0.000 0.811 53 L CB 0.666 42.763 42.059 0.063 0.000 1.184 53 L HN 0.547 nan 8.230 nan 0.000 0.429 54 D N 5.200 125.648 120.400 0.079 0.000 2.427 54 D HA 0.331 4.974 4.640 0.004 0.000 0.226 54 D C -0.588 175.750 176.300 0.064 0.000 1.076 54 D CA -0.249 53.786 54.000 0.057 0.000 0.849 54 D CB 0.626 41.446 40.800 0.034 0.000 1.052 54 D HN 0.316 nan 8.370 nan 0.000 0.515 55 I N 3.688 124.310 120.570 0.087 0.000 2.354 55 I HA 0.266 4.438 4.170 0.004 0.000 0.292 55 I C -0.339 175.840 176.117 0.102 0.000 0.989 55 I CA -1.089 60.274 61.300 0.105 0.000 1.188 55 I CB 2.018 40.093 38.000 0.124 0.000 1.342 55 I HN 0.210 nan 8.210 nan 0.000 0.457 56 L N 6.408 127.652 121.223 0.036 0.000 2.287 56 L HA 0.455 4.797 4.340 0.004 0.000 0.287 56 L C -0.705 176.144 176.870 -0.036 0.000 1.022 56 L CA -0.084 54.746 54.840 -0.017 0.000 0.814 56 L CB 1.235 43.236 42.059 -0.097 0.000 1.217 56 L HN 0.441 nan 8.230 nan 0.000 0.420 57 D N 2.892 123.300 120.400 0.014 0.000 2.274 57 D HA 0.405 5.048 4.640 0.004 0.000 0.239 57 D C -0.256 175.976 176.300 -0.114 0.000 1.104 57 D CA -0.029 53.970 54.000 -0.000 0.000 0.840 57 D CB 1.110 41.996 40.800 0.144 0.000 1.100 57 D HN 0.670 nan 8.370 nan 0.000 0.477 58 T N 0.412 114.847 114.554 -0.198 0.000 2.937 58 T HA 0.780 5.132 4.350 0.004 0.000 0.283 58 T C 0.147 174.706 174.700 -0.236 0.000 1.012 58 T CA -0.973 60.936 62.100 -0.317 0.000 0.997 58 T CB 1.369 69.929 68.868 -0.514 0.000 1.136 58 T HN 0.356 nan 8.240 nan 0.000 0.551 59 A N 0.080 122.692 122.820 -0.347 0.000 2.354 59 A HA 0.617 4.940 4.320 0.004 0.000 0.269 59 A C 1.468 178.989 177.584 -0.106 0.000 1.109 59 A CA -0.263 51.642 52.037 -0.220 0.000 0.800 59 A CB -0.069 18.776 19.000 -0.259 0.000 1.045 59 A HN 1.199 nan 8.150 nan 0.000 0.489 60 G N 0.505 109.292 108.800 -0.021 0.000 2.650 60 G HA2 0.109 4.071 3.960 0.004 0.000 0.214 60 G HA3 0.109 4.071 3.960 0.004 0.000 0.214 60 G C 0.664 175.629 174.900 0.110 0.000 1.136 60 G CA 0.319 45.453 45.100 0.057 0.000 0.789 60 G HN 0.728 nan 8.290 nan 0.000 0.536 61 Q N -0.226 119.633 119.800 0.098 0.000 2.241 61 Q HA 0.338 4.681 4.340 0.004 0.000 0.254 61 Q C 0.438 176.553 176.000 0.192 0.000 0.917 61 Q CA -0.480 55.405 55.803 0.137 0.000 0.919 61 Q CB 1.504 30.319 28.738 0.128 0.000 1.237 61 Q HN 0.124 nan 8.270 nan 0.000 0.434 62 E N 1.917 122.209 120.200 0.152 0.000 2.505 62 E HA -0.142 4.211 4.350 0.004 0.000 0.197 62 E C 0.509 177.195 176.600 0.143 0.000 1.111 62 E CA 0.605 57.092 56.400 0.145 0.000 0.887 62 E CB 0.138 29.881 29.700 0.072 0.000 0.913 62 E HN 0.639 nan 8.360 nan 0.000 0.517 63 E N -1.473 118.824 120.200 0.161 0.000 2.267 63 E HA -0.245 4.107 4.350 0.004 0.000 0.197 63 E C 1.007 177.647 176.600 0.067 0.000 0.998 63 E CA 1.183 57.644 56.400 0.102 0.000 0.830 63 E CB -0.574 29.184 29.700 0.096 0.000 0.751 63 E HN 0.409 nan 8.360 nan 0.000 0.491 64 Y N 1.933 122.266 120.300 0.056 0.000 2.084 64 Y HA -0.244 4.308 4.550 0.004 0.000 0.279 64 Y C 1.990 177.902 175.900 0.021 0.000 1.119 64 Y CA 1.596 59.733 58.100 0.062 0.000 1.101 64 Y CB -0.599 37.933 38.460 0.120 0.000 0.989 64 Y HN 0.262 nan 8.280 nan 0.000 0.484 65 S N -0.425 115.379 115.700 0.173 0.000 3.938 65 S HA -0.447 4.025 4.470 0.004 0.000 0.624 65 S C 1.648 176.255 174.600 0.011 0.000 2.186 65 S CA 0.797 59.029 58.200 0.053 0.000 4.144 65 S CB -1.821 61.391 63.200 0.021 0.000 0.230 65 S HN 0.996 nan 8.310 nan 0.000 0.755 66 A N 0.725 123.531 122.820 -0.024 0.000 2.139 66 A HA -0.030 4.292 4.320 0.004 0.000 0.221 66 A C 2.227 179.783 177.584 -0.047 0.000 1.159 66 A CA 2.386 54.396 52.037 -0.046 0.000 0.662 66 A CB -0.932 18.042 19.000 -0.043 0.000 0.796 66 A HN 0.725 nan 8.150 nan 0.000 0.463 67 M N -0.523 119.063 119.600 -0.024 0.000 2.539 67 M HA -0.088 4.394 4.480 0.004 0.000 0.261 67 M C 1.765 178.080 176.300 0.025 0.000 1.069 67 M CA 1.000 56.290 55.300 -0.016 0.000 1.081 67 M CB -1.126 31.397 32.600 -0.129 0.000 1.412 67 M HN 0.474 nan 8.290 nan 0.000 0.482 68 R N -0.096 120.353 120.500 -0.084 0.000 2.193 68 R HA -0.082 4.261 4.340 0.004 0.000 0.213 68 R C 1.343 177.271 176.300 -0.622 0.000 1.055 68 R CA 0.702 56.445 56.100 -0.595 0.000 0.995 68 R CB -0.226 29.846 30.300 -0.380 0.000 0.893 68 R HN 0.300 nan 8.270 nan 0.000 0.459 69 D N 0.989 121.229 120.400 -0.266 0.000 2.182 69 D HA -0.184 4.458 4.640 0.004 0.000 0.201 69 D C 1.806 178.035 176.300 -0.118 0.000 0.986 69 D CA 1.141 55.038 54.000 -0.172 0.000 0.847 69 D CB -0.010 40.733 40.800 -0.095 0.000 0.942 69 D HN 0.259 nan 8.370 nan 0.000 0.467 70 Q N -0.751 118.992 119.800 -0.096 0.000 2.016 70 Q HA -0.166 4.176 4.340 0.004 0.000 0.200 70 Q C 2.217 178.274 176.000 0.095 0.000 0.978 70 Q CA 1.106 56.916 55.803 0.013 0.000 0.833 70 Q CB -0.080 28.689 28.738 0.052 0.000 0.895 70 Q HN 0.530 nan 8.270 nan 0.000 0.427 71 Y N -1.608 118.769 120.300 0.128 0.000 2.373 71 Y HA 0.008 4.560 4.550 0.003 0.000 0.293 71 Y C 1.745 177.764 175.900 0.199 0.000 1.129 71 Y CA 0.678 58.861 58.100 0.139 0.000 1.226 71 Y CB -0.662 37.883 38.460 0.141 0.000 1.000 71 Y HN 0.008 nan 8.280 nan 0.000 0.549 72 M N 0.233 119.988 119.600 0.258 0.000 2.296 72 M HA -0.080 4.403 4.480 0.004 0.000 0.265 72 M C 2.423 178.914 176.300 0.319 0.000 1.064 72 M CA 1.515 57.043 55.300 0.380 0.000 1.109 72 M CB -0.218 32.410 32.600 0.047 0.000 1.396 72 M HN 0.255 nan 8.290 nan 0.000 0.430 73 R N 0.128 120.727 120.500 0.165 0.000 2.090 73 R HA -0.108 4.234 4.340 0.004 0.000 0.228 73 R C 2.184 178.565 176.300 0.135 0.000 1.110 73 R CA 1.898 58.070 56.100 0.121 0.000 0.973 73 R CB -0.083 30.256 30.300 0.064 0.000 0.869 73 R HN 0.449 nan 8.270 nan 0.000 0.440 74 T N -2.888 111.754 114.554 0.146 0.000 3.054 74 T HA 0.142 4.494 4.350 0.004 0.000 0.259 74 T C 1.003 175.748 174.700 0.075 0.000 1.092 74 T CA 0.255 62.417 62.100 0.103 0.000 1.121 74 T CB 0.128 69.052 68.868 0.094 0.000 0.912 74 T HN 0.208 nan 8.240 nan 0.000 0.489 75 G N 0.774 109.633 108.800 0.099 0.000 2.365 75 G HA2 0.287 4.249 3.960 0.004 0.000 0.249 75 G HA3 0.287 4.249 3.960 0.004 0.000 0.249 75 G C 0.310 175.117 174.900 -0.154 0.000 1.288 75 G CA -0.452 44.562 45.100 -0.144 0.000 0.887 75 G HN 0.479 nan 8.290 nan 0.000 0.524 76 E N 1.165 121.250 120.200 -0.191 0.000 2.190 76 E HA 0.154 4.506 4.350 0.004 0.000 0.191 76 E C 1.311 177.818 176.600 -0.155 0.000 0.978 76 E CA 0.550 56.889 56.400 -0.101 0.000 0.839 76 E CB 0.510 30.196 29.700 -0.024 0.000 0.787 76 E HN 0.558 nan 8.360 nan 0.000 0.473 77 G N 0.084 108.678 108.800 -0.344 0.000 2.690 77 G HA2 0.549 4.511 3.960 0.004 0.000 0.293 77 G HA3 0.549 4.511 3.960 0.004 0.000 0.293 77 G C -1.554 173.005 174.900 -0.569 0.000 1.399 77 G CA -0.707 44.242 45.100 -0.251 0.000 0.890 77 G HN -0.037 nan 8.290 nan 0.000 0.485 78 F N 0.170 120.119 119.950 -0.001 0.000 2.547 78 F HA 0.500 5.028 4.527 0.002 0.000 0.316 78 F C 0.127 175.900 175.800 -0.046 0.000 1.121 78 F CA -0.796 57.199 58.000 -0.009 0.000 0.911 78 F CB 2.413 41.421 39.000 0.013 0.000 1.179 78 F HN 0.078 nan 8.300 nan 0.000 0.443 79 L N 3.327 124.569 121.223 0.033 0.000 2.265 79 L HA 0.383 4.725 4.340 0.004 0.000 0.288 79 L C -0.836 176.035 176.870 0.003 0.000 1.058 79 L CA -0.467 54.338 54.840 -0.059 0.000 0.809 79 L CB 0.964 42.872 42.059 -0.252 0.000 1.179 79 L HN 0.672 nan 8.230 nan 0.000 0.429 80 C N 4.377 123.702 119.300 0.042 0.000 2.223 80 C HA 0.434 4.897 4.460 0.004 0.000 0.324 80 C C 0.463 175.493 174.990 0.067 0.000 1.196 80 C CA -0.739 58.305 59.018 0.044 0.000 1.628 80 C CB 0.402 28.214 27.740 0.119 0.000 2.229 80 C HN 0.450 nan 8.230 nan 0.000 0.486 81 V N 5.510 125.415 119.914 -0.014 0.000 2.394 81 V HA 0.622 4.744 4.120 0.004 0.000 0.282 81 V C -0.109 176.043 176.094 0.097 0.000 1.031 81 V CA -0.284 62.004 62.300 -0.020 0.000 0.881 81 V CB 0.798 32.564 31.823 -0.096 0.000 0.982 81 V HN 0.767 nan 8.190 nan 0.000 0.451 82 F N 2.467 122.460 119.950 0.073 0.000 2.631 82 F HA 0.992 5.521 4.527 0.003 0.000 0.328 82 F C -0.066 175.788 175.800 0.090 0.000 1.067 82 F CA -1.421 56.644 58.000 0.108 0.000 0.969 82 F CB 1.613 40.747 39.000 0.224 0.000 1.332 82 F HN 0.535 nan 8.300 nan 0.000 0.490 83 A N 1.559 124.494 122.820 0.192 0.000 2.304 83 A HA 0.582 4.904 4.320 0.004 0.000 0.323 83 A C 0.450 178.170 177.584 0.226 0.000 1.195 83 A CA -0.607 51.467 52.037 0.061 0.000 0.826 83 A CB 0.329 19.379 19.000 0.083 0.000 1.184 83 A HN 1.020 nan 8.150 nan 0.000 0.496 84 I N 0.679 121.295 120.570 0.077 0.000 2.916 84 I HA -0.069 4.103 4.170 0.004 0.000 0.267 84 I C 1.027 177.211 176.117 0.111 0.000 1.263 84 I CA 1.281 62.677 61.300 0.159 0.000 1.471 84 I CB -0.549 37.488 38.000 0.063 0.000 1.089 84 I HN 0.543 nan 8.210 nan 0.000 0.468 85 N N 1.144 119.898 118.700 0.091 0.000 2.238 85 N HA 0.047 4.790 4.740 0.004 0.000 0.222 85 N C -0.454 175.110 175.510 0.090 0.000 1.133 85 N CA -0.165 52.928 53.050 0.070 0.000 0.854 85 N CB -0.570 37.946 38.487 0.048 0.000 1.041 85 N HN 0.665 nan 8.380 nan 0.000 0.510 86 N N -0.181 118.601 118.700 0.137 0.000 2.609 86 N HA 0.142 4.885 4.740 0.004 0.000 0.268 86 N C -0.278 175.336 175.510 0.174 0.000 1.106 86 N CA -0.125 53.011 53.050 0.142 0.000 0.823 86 N CB 0.961 39.538 38.487 0.150 0.000 1.263 86 N HN -0.167 nan 8.380 nan 0.000 0.533 87 T N 1.608 116.238 114.554 0.128 0.000 2.720 87 T HA -0.167 4.186 4.350 0.004 0.000 0.268 87 T C 1.701 176.497 174.700 0.159 0.000 1.037 87 T CA 1.110 63.292 62.100 0.137 0.000 1.144 87 T CB -0.026 68.894 68.868 0.087 0.000 0.864 87 T HN 0.483 nan 8.240 nan 0.000 0.444 88 K N 1.002 121.475 120.400 0.122 0.000 2.103 88 K HA -0.151 4.172 4.320 0.004 0.000 0.207 88 K C 2.581 179.259 176.600 0.131 0.000 1.048 88 K CA 1.669 58.019 56.287 0.105 0.000 0.930 88 K CB -0.172 32.382 32.500 0.090 0.000 0.716 88 K HN 0.473 nan 8.250 nan 0.000 0.444 89 S N -0.098 115.711 115.700 0.182 0.000 2.402 89 S HA -0.160 4.312 4.470 0.004 0.000 0.229 89 S C 1.852 176.596 174.600 0.239 0.000 1.021 89 S CA 0.738 59.074 58.200 0.225 0.000 0.974 89 S CB -0.594 62.767 63.200 0.268 0.000 0.800 89 S HN 0.446 nan 8.310 nan 0.000 0.484 90 F N 2.459 122.412 119.950 0.005 0.000 2.113 90 F HA 0.014 4.543 4.527 0.004 0.000 0.297 90 F C 2.378 178.086 175.800 -0.152 0.000 1.103 90 F CA 1.589 59.406 58.000 -0.304 0.000 1.248 90 F CB -0.131 38.572 39.000 -0.496 0.000 0.999 90 F HN 0.185 nan 8.300 nan 0.000 0.475 91 E N -0.054 120.032 120.200 -0.191 0.000 2.150 91 E HA -0.206 4.147 4.350 0.004 0.000 0.193 91 E C 1.507 178.050 176.600 -0.096 0.000 0.985 91 E CA 1.152 57.417 56.400 -0.225 0.000 0.814 91 E CB -0.205 29.452 29.700 -0.072 0.000 0.752 91 E HN 0.444 nan 8.360 nan 0.000 0.466 92 D N 0.698 121.108 120.400 0.016 0.000 2.310 92 D HA -0.115 4.528 4.640 0.004 0.000 0.212 92 D C 1.734 178.154 176.300 0.200 0.000 0.965 92 D CA 0.465 54.533 54.000 0.114 0.000 0.879 92 D CB -0.007 40.921 40.800 0.213 0.000 0.921 92 D HN 0.137 nan 8.370 nan 0.000 0.510 93 I N 0.639 121.285 120.570 0.127 0.000 2.194 93 I HA -0.282 3.890 4.170 0.004 0.000 0.246 93 I C 2.233 178.462 176.117 0.187 0.000 1.093 93 I CA 1.283 62.698 61.300 0.192 0.000 1.355 93 I CB -1.032 37.002 38.000 0.057 0.000 1.046 93 I HN 0.144 nan 8.210 nan 0.000 0.413 94 H N 1.179 120.266 119.070 0.028 0.000 2.387 94 H HA -0.207 4.351 4.556 0.003 0.000 0.299 94 H C 2.259 177.574 175.328 -0.021 0.000 1.099 94 H CA 2.028 58.095 56.048 0.031 0.000 1.315 94 H CB 0.066 29.820 29.762 -0.014 0.000 1.380 94 H HN 0.392 nan 8.280 nan 0.000 0.513 95 Q N -1.222 118.555 119.800 -0.037 0.000 2.119 95 Q HA -0.128 4.215 4.340 0.004 0.000 0.201 95 Q C 1.794 177.635 176.000 -0.265 0.000 0.972 95 Q CA 1.530 57.227 55.803 -0.177 0.000 0.847 95 Q CB -0.085 28.537 28.738 -0.194 0.000 0.903 95 Q HN 0.589 nan 8.270 nan 0.000 0.433 96 Y N 0.156 120.401 120.300 -0.091 0.000 2.200 96 Y HA -0.188 4.364 4.550 0.003 0.000 0.290 96 Y C 2.516 178.296 175.900 -0.200 0.000 1.137 96 Y CA 1.305 59.342 58.100 -0.104 0.000 1.163 96 Y CB -0.090 38.346 38.460 -0.040 0.000 0.988 96 Y HN -0.000 nan 8.280 nan 0.000 0.518 97 R N 0.864 121.315 120.500 -0.081 0.000 2.094 97 R HA -0.174 4.168 4.340 0.004 0.000 0.239 97 R C 1.921 178.024 176.300 -0.329 0.000 1.137 97 R CA 1.981 57.916 56.100 -0.273 0.000 0.943 97 R CB -0.355 29.689 30.300 -0.427 0.000 0.850 97 R HN 0.133 nan 8.270 nan 0.000 0.433 98 E N 0.290 120.266 120.200 -0.372 0.000 2.150 98 E HA -0.212 4.141 4.350 0.004 0.000 0.193 98 E C 1.866 178.330 176.600 -0.227 0.000 0.985 98 E CA 1.155 57.365 56.400 -0.318 0.000 0.814 98 E CB -0.173 29.318 29.700 -0.349 0.000 0.752 98 E HN 0.586 nan 8.360 nan 0.000 0.466 99 Q N 0.281 119.951 119.800 -0.216 0.000 2.079 99 Q HA -0.083 4.259 4.340 0.004 0.000 0.200 99 Q C 2.259 178.144 176.000 -0.191 0.000 0.974 99 Q CA 0.918 56.611 55.803 -0.183 0.000 0.840 99 Q CB -0.033 28.596 28.738 -0.182 0.000 0.898 99 Q HN 0.224 nan 8.270 nan 0.000 0.430 100 I N 0.541 120.961 120.570 -0.249 0.000 2.226 100 I HA -0.294 3.878 4.170 0.004 0.000 0.245 100 I C 2.239 178.214 176.117 -0.237 0.000 1.100 100 I CA 1.270 62.365 61.300 -0.342 0.000 1.374 100 I CB -0.112 37.526 38.000 -0.602 0.000 1.057 100 I HN 0.139 nan 8.210 nan 0.000 0.413 101 K N 0.118 120.392 120.400 -0.209 0.000 2.057 101 K HA -0.186 4.136 4.320 0.004 0.000 0.207 101 K C 2.319 178.857 176.600 -0.103 0.000 1.049 101 K CA 1.202 57.402 56.287 -0.144 0.000 0.931 101 K CB -0.161 32.248 32.500 -0.153 0.000 0.714 101 K HN 0.184 nan 8.250 nan 0.000 0.440 102 R N 0.869 121.302 120.500 -0.112 0.000 2.066 102 R HA -0.122 4.220 4.340 0.004 0.000 0.232 102 R C 2.318 178.577 176.300 -0.068 0.000 1.131 102 R CA 1.735 57.785 56.100 -0.083 0.000 0.955 102 R CB -0.193 30.053 30.300 -0.091 0.000 0.851 102 R HN 0.203 nan 8.270 nan 0.000 0.432 103 V N -1.061 118.806 119.914 -0.079 0.000 2.548 103 V HA -0.084 4.038 4.120 0.004 0.000 0.249 103 V C 1.402 177.482 176.094 -0.024 0.000 1.055 103 V CA 1.528 63.797 62.300 -0.053 0.000 1.065 103 V CB -0.417 31.370 31.823 -0.060 0.000 0.681 103 V HN 0.188 nan 8.190 nan 0.000 0.462 104 K N -0.188 120.197 120.400 -0.026 0.000 2.458 104 K HA 0.085 4.407 4.320 0.004 0.000 0.194 104 K C 0.056 176.662 176.600 0.009 0.000 1.024 104 K CA 0.485 56.777 56.287 0.009 0.000 1.108 104 K CB -0.140 32.376 32.500 0.027 0.000 0.846 104 K HN 0.428 nan 8.250 nan 0.000 0.518 105 D N 1.549 121.944 120.400 -0.009 0.000 2.686 105 D HA -0.152 4.491 4.640 0.004 0.000 0.235 105 D C -0.664 175.641 176.300 0.007 0.000 1.160 105 D CA 1.214 55.212 54.000 -0.003 0.000 0.645 105 D CB -1.099 39.704 40.800 0.006 0.000 1.039 105 D HN 0.270 nan 8.370 nan 0.000 0.423 106 S N -0.785 114.915 115.700 0.001 0.000 2.533 106 S HA 0.374 4.846 4.470 0.004 0.000 0.271 106 S C -0.064 174.536 174.600 0.000 0.000 1.143 106 S CA -0.734 57.478 58.200 0.021 0.000 0.891 106 S CB 1.838 65.073 63.200 0.059 0.000 1.105 106 S HN -0.130 nan 8.310 nan 0.000 0.468 107 D N 1.671 122.078 120.400 0.012 0.000 2.350 107 D HA 0.162 4.804 4.640 0.004 0.000 0.213 107 D C -0.429 175.878 176.300 0.012 0.000 1.031 107 D CA 0.557 54.554 54.000 -0.005 0.000 0.861 107 D CB 0.182 40.983 40.800 0.002 0.000 0.926 107 D HN 0.768 nan 8.370 nan 0.000 0.520 108 D N 0.522 120.959 120.400 0.061 0.000 2.402 108 D HA 0.189 4.831 4.640 0.004 0.000 0.252 108 D C -0.491 175.908 176.300 0.165 0.000 1.294 108 D CA -0.497 53.565 54.000 0.104 0.000 0.948 108 D CB 1.769 42.644 40.800 0.125 0.000 1.202 108 D HN -0.288 nan 8.370 nan 0.000 0.561 109 V N 2.322 122.285 119.914 0.082 0.000 2.513 109 V HA 0.353 4.475 4.120 0.004 0.000 0.299 109 V C -2.174 173.964 176.094 0.072 0.000 1.035 109 V CA -1.831 60.497 62.300 0.048 0.000 0.889 109 V CB 1.849 33.695 31.823 0.038 0.000 0.988 109 V HN 0.384 nan 8.190 nan 0.000 0.440 110 P HA 0.188 nan 4.420 nan 0.000 0.260 110 P C -0.600 176.783 177.300 0.138 0.000 1.185 110 P CA 0.539 63.678 63.100 0.066 0.000 0.763 110 P CB 0.183 31.883 31.700 0.000 0.000 0.776 111 M N 2.998 122.674 119.600 0.126 0.000 2.471 111 M HA 0.441 4.923 4.480 0.004 0.000 0.284 111 M C -1.975 174.392 176.300 0.112 0.000 1.203 111 M CA -0.830 54.558 55.300 0.147 0.000 0.915 111 M CB 2.092 34.778 32.600 0.144 0.000 1.734 111 M HN -0.094 nan 8.290 nan 0.000 0.485 112 V N 3.603 123.572 119.914 0.092 0.000 2.656 112 V HA 0.525 4.648 4.120 0.004 0.000 0.307 112 V C -1.103 175.062 176.094 0.119 0.000 1.051 112 V CA -0.845 61.502 62.300 0.079 0.000 0.893 112 V CB 1.944 33.761 31.823 -0.010 0.000 0.999 112 V HN 0.764 nan 8.190 nan 0.000 0.426 113 L N 5.913 127.260 121.223 0.206 0.000 2.276 113 L HA 0.634 4.976 4.340 0.004 0.000 0.286 113 L C -0.478 176.546 176.870 0.258 0.000 1.061 113 L CA 0.354 55.383 54.840 0.315 0.000 0.807 113 L CB 1.333 43.664 42.059 0.455 0.000 1.177 113 L HN 0.457 nan 8.230 nan 0.000 0.429 114 V N 4.781 124.775 119.914 0.132 0.000 2.444 114 V HA 0.594 4.717 4.120 0.004 0.000 0.294 114 V C 0.535 176.427 176.094 -0.337 0.000 1.022 114 V CA -0.478 61.752 62.300 -0.116 0.000 0.850 114 V CB 1.467 33.178 31.823 -0.186 0.000 0.992 114 V HN 0.895 nan 8.190 nan 0.000 0.426 115 G N 3.117 111.641 108.800 -0.460 0.000 2.475 115 G HA2 0.390 4.353 3.960 0.004 0.000 0.322 115 G HA3 0.390 4.353 3.960 0.004 0.000 0.322 115 G C -0.356 174.218 174.900 -0.542 0.000 1.044 115 G CA -0.297 44.250 45.100 -0.922 0.000 1.047 115 G HN 0.625 nan 8.290 nan 0.000 0.436 116 N N 1.219 119.624 118.700 -0.492 0.000 2.458 116 N HA 0.334 5.076 4.740 0.004 0.000 0.271 116 N C 0.630 176.033 175.510 -0.178 0.000 1.210 116 N CA -0.553 52.338 53.050 -0.265 0.000 0.978 116 N CB 0.557 38.925 38.487 -0.198 0.000 1.206 116 N HN 0.477 nan 8.380 nan 0.000 0.536 117 K N -0.488 119.838 120.400 -0.124 0.000 3.251 117 K HA -0.176 4.147 4.320 0.004 0.000 0.282 117 K C 0.735 177.284 176.600 -0.085 0.000 1.201 117 K CA 0.753 56.989 56.287 -0.085 0.000 0.827 117 K CB -2.647 29.830 32.500 -0.038 0.000 1.286 117 K HN 0.698 nan 8.250 nan 0.000 0.503 118 C N -0.516 118.720 119.300 -0.107 0.000 2.491 118 C HA -0.033 4.429 4.460 0.004 0.000 0.277 118 C C 2.067 177.010 174.990 -0.079 0.000 1.455 118 C CA 0.647 59.613 59.018 -0.088 0.000 1.758 118 C CB -0.546 27.133 27.740 -0.103 0.000 1.745 118 C HN 0.585 nan 8.230 nan 0.000 0.558 119 D N 1.374 121.717 120.400 -0.095 0.000 2.269 119 D HA -0.063 4.580 4.640 0.004 0.000 0.208 119 D C 0.761 177.022 176.300 -0.065 0.000 0.963 119 D CA 0.435 54.380 54.000 -0.091 0.000 0.864 119 D CB -0.351 40.370 40.800 -0.132 0.000 0.936 119 D HN 0.552 nan 8.370 nan 0.000 0.505 120 L N 0.789 121.982 121.223 -0.051 0.000 2.380 120 L HA 0.242 4.585 4.340 0.004 0.000 0.273 120 L C 1.587 178.445 176.870 -0.020 0.000 1.138 120 L CA -0.372 54.451 54.840 -0.028 0.000 0.832 120 L CB 1.375 43.426 42.059 -0.014 0.000 1.124 120 L HN -0.048 nan 8.230 nan 0.000 0.454 121 A N 3.065 125.877 122.820 -0.014 0.000 2.072 121 A HA 0.172 4.495 4.320 0.004 0.000 0.216 121 A C 1.511 179.093 177.584 -0.004 0.000 1.156 121 A CA 0.768 52.799 52.037 -0.011 0.000 0.701 121 A CB -0.102 18.892 19.000 -0.010 0.000 0.816 121 A HN 0.756 nan 8.150 nan 0.000 0.458 122 A N 0.754 123.575 122.820 0.001 0.000 3.051 122 A HA 0.336 4.658 4.320 0.004 0.000 0.257 122 A C 0.678 178.269 177.584 0.010 0.000 1.785 122 A CA -0.387 51.654 52.037 0.007 0.000 1.420 122 A CB -0.866 18.141 19.000 0.013 0.000 1.063 122 A HN 0.475 nan 8.150 nan 0.000 0.630 123 R N 0.711 121.214 120.500 0.006 0.000 2.442 123 R HA 0.209 4.552 4.340 0.004 0.000 0.291 123 R C 0.928 177.231 176.300 0.005 0.000 1.069 123 R CA 0.926 57.031 56.100 0.008 0.000 1.022 123 R CB 0.480 30.781 30.300 0.001 0.000 0.976 123 R HN 0.487 nan 8.270 nan 0.000 0.443 124 T N -0.312 114.248 114.554 0.010 0.000 2.971 124 T HA 0.145 4.497 4.350 0.004 0.000 0.252 124 T C 0.297 174.972 174.700 -0.042 0.000 1.022 124 T CA -0.218 61.880 62.100 -0.003 0.000 0.980 124 T CB 0.521 69.399 68.868 0.017 0.000 1.044 124 T HN 0.223 nan 8.240 nan 0.000 0.501 125 V N 3.332 123.207 119.914 -0.066 0.000 2.328 125 V HA 0.375 4.498 4.120 0.004 0.000 0.278 125 V C -0.160 175.836 176.094 -0.163 0.000 1.021 125 V CA -1.055 61.117 62.300 -0.215 0.000 0.838 125 V CB 1.135 32.758 31.823 -0.334 0.000 0.999 125 V HN 0.334 nan 8.190 nan 0.000 0.447 126 E N 2.604 122.702 120.200 -0.170 0.000 2.392 126 E HA 0.130 4.483 4.350 0.004 0.000 0.264 126 E C 1.230 177.757 176.600 -0.122 0.000 1.024 126 E CA 0.040 56.374 56.400 -0.108 0.000 0.903 126 E CB 1.190 30.834 29.700 -0.093 0.000 0.963 126 E HN 0.645 nan 8.360 nan 0.000 0.432 127 S N 2.775 118.458 115.700 -0.029 0.000 2.383 127 S HA -0.216 4.257 4.470 0.004 0.000 0.229 127 S C 1.739 176.295 174.600 -0.073 0.000 1.030 127 S CA 1.362 59.582 58.200 0.033 0.000 1.002 127 S CB -0.037 63.239 63.200 0.127 0.000 0.829 127 S HN 0.450 nan 8.310 nan 0.000 0.467 128 R N 1.368 121.828 120.500 -0.067 0.000 2.096 128 R HA -0.167 4.176 4.340 0.004 0.000 0.235 128 R C 2.646 178.871 176.300 -0.125 0.000 1.127 128 R CA 1.628 57.683 56.100 -0.075 0.000 0.968 128 R CB -0.220 30.051 30.300 -0.048 0.000 0.861 128 R HN 0.698 nan 8.270 nan 0.000 0.440 129 Q N -0.968 118.734 119.800 -0.163 0.000 2.123 129 Q HA -0.039 4.304 4.340 0.004 0.000 0.199 129 Q C 1.851 177.733 176.000 -0.196 0.000 0.966 129 Q CA 1.342 57.048 55.803 -0.161 0.000 0.845 129 Q CB -0.169 28.465 28.738 -0.174 0.000 0.907 129 Q HN 0.288 nan 8.270 nan 0.000 0.439 130 A N 0.950 123.532 122.820 -0.396 0.000 1.930 130 A HA -0.222 4.100 4.320 0.004 0.000 0.217 130 A C 2.137 179.378 177.584 -0.570 0.000 1.175 130 A CA 1.516 53.268 52.037 -0.474 0.000 0.627 130 A CB -0.562 18.002 19.000 -0.725 0.000 0.815 130 A HN 0.432 nan 8.150 nan 0.000 0.443 131 Q N 0.394 119.870 119.800 -0.539 0.000 2.084 131 Q HA -0.187 4.156 4.340 0.004 0.000 0.202 131 Q C 1.313 177.231 176.000 -0.137 0.000 0.978 131 Q CA 2.150 57.797 55.803 -0.261 0.000 0.844 131 Q CB -0.364 28.326 28.738 -0.079 0.000 0.898 131 Q HN 0.609 nan 8.270 nan 0.000 0.426 132 D N -0.447 119.875 120.400 -0.131 0.000 2.097 132 D HA -0.155 4.487 4.640 0.004 0.000 0.195 132 D C 1.766 177.982 176.300 -0.139 0.000 0.989 132 D CA 1.020 54.961 54.000 -0.098 0.000 0.827 132 D CB -0.310 40.442 40.800 -0.081 0.000 0.966 132 D HN 0.268 nan 8.370 nan 0.000 0.456 133 L N 0.863 121.975 121.223 -0.185 0.000 2.017 133 L HA -0.095 4.248 4.340 0.004 0.000 0.208 133 L C 2.123 178.722 176.870 -0.452 0.000 1.073 133 L CA 1.893 56.523 54.840 -0.350 0.000 0.745 133 L CB -0.806 41.058 42.059 -0.325 0.000 0.894 133 L HN -0.011 nan 8.230 nan 0.000 0.432 134 A N -0.641 122.038 122.820 -0.234 0.000 1.902 134 A HA -0.250 4.072 4.320 0.004 0.000 0.217 134 A C 2.540 180.125 177.584 0.002 0.000 1.181 134 A CA 1.807 53.810 52.037 -0.057 0.000 0.623 134 A CB -0.668 18.379 19.000 0.078 0.000 0.818 134 A HN 0.486 nan 8.150 nan 0.000 0.443 135 R N 0.202 120.689 120.500 -0.022 0.000 2.091 135 R HA -0.149 4.194 4.340 0.004 0.000 0.238 135 R C 2.513 178.826 176.300 0.022 0.000 1.136 135 R CA 1.916 58.024 56.100 0.014 0.000 0.959 135 R CB -0.269 30.030 30.300 -0.001 0.000 0.856 135 R HN 0.688 nan 8.270 nan 0.000 0.437 136 S N -0.721 114.962 115.700 -0.029 0.000 2.423 136 S HA -0.117 4.355 4.470 0.004 0.000 0.231 136 S C 1.504 176.207 174.600 0.173 0.000 1.014 136 S CA 0.647 58.861 58.200 0.022 0.000 0.965 136 S CB -0.239 62.935 63.200 -0.043 0.000 0.785 136 S HN 0.354 nan 8.310 nan 0.000 0.495 137 Y N 1.808 122.130 120.300 0.037 0.000 2.517 137 Y HA 0.367 4.918 4.550 0.001 0.000 0.281 137 Y C 2.105 178.033 175.900 0.047 0.000 1.125 137 Y CA -0.776 57.348 58.100 0.041 0.000 1.283 137 Y CB -0.907 37.580 38.460 0.046 0.000 1.042 137 Y HN 0.442 nan 8.280 nan 0.000 0.547 138 G N 1.304 110.223 108.800 0.198 0.000 2.160 138 G HA2 -0.262 3.700 3.960 0.004 0.000 0.244 138 G HA3 -0.262 3.700 3.960 0.004 0.000 0.244 138 G C 0.143 175.128 174.900 0.142 0.000 1.022 138 G CA 0.443 45.625 45.100 0.136 0.000 0.741 138 G HN 0.472 nan 8.290 nan 0.000 0.508 139 I N -3.286 117.389 120.570 0.174 0.000 2.892 139 I HA 0.836 5.008 4.170 0.004 0.000 0.306 139 I C -2.505 173.706 176.117 0.157 0.000 1.078 139 I CA -3.398 58.001 61.300 0.164 0.000 1.032 139 I CB 1.868 39.988 38.000 0.199 0.000 1.229 139 I HN -0.131 nan 8.210 nan 0.000 0.435 140 P HA 0.109 nan 4.420 nan 0.000 0.271 140 P C -1.655 175.767 177.300 0.203 0.000 1.218 140 P CA 0.302 63.482 63.100 0.133 0.000 0.780 140 P CB 0.152 31.899 31.700 0.080 0.000 0.901 141 Y N 3.331 123.666 120.300 0.058 0.000 2.335 141 Y HA 0.599 5.151 4.550 0.003 0.000 0.338 141 Y C -1.020 174.897 175.900 0.028 0.000 0.977 141 Y CA -1.011 57.129 58.100 0.067 0.000 1.114 141 Y CB 0.700 39.208 38.460 0.080 0.000 1.182 141 Y HN 0.222 nan 8.280 nan 0.000 0.463 142 I N 6.136 126.390 120.570 -0.528 0.000 2.466 142 I HA 0.303 4.476 4.170 0.004 0.000 0.289 142 I C -0.723 174.967 176.117 -0.713 0.000 1.026 142 I CA -0.836 60.137 61.300 -0.544 0.000 1.078 142 I CB 2.043 39.883 38.000 -0.268 0.000 1.249 142 I HN 0.561 nan 8.210 nan 0.000 0.429 143 E N 4.340 124.174 120.200 -0.610 0.000 2.249 143 E HA 0.474 4.827 4.350 0.004 0.000 0.280 143 E C -0.582 175.854 176.600 -0.273 0.000 1.016 143 E CA -0.377 55.769 56.400 -0.422 0.000 0.830 143 E CB 1.992 31.520 29.700 -0.288 0.000 1.081 143 E HN 0.650 nan 8.360 nan 0.000 0.395 144 T N -1.098 113.312 114.554 -0.240 0.000 2.883 144 T HA 0.522 4.874 4.350 0.004 0.000 0.296 144 T C -0.576 174.028 174.700 -0.161 0.000 1.117 144 T CA -0.931 61.057 62.100 -0.186 0.000 1.006 144 T CB 1.829 70.592 68.868 -0.176 0.000 1.191 144 T HN 0.221 nan 8.240 nan 0.000 0.508 145 S N -0.258 115.356 115.700 -0.143 0.000 2.733 145 S HA 0.602 5.075 4.470 0.004 0.000 0.294 145 S C 1.035 175.546 174.600 -0.149 0.000 1.149 145 S CA -0.180 57.928 58.200 -0.153 0.000 1.034 145 S CB 0.768 63.867 63.200 -0.170 0.000 1.015 145 S HN 1.159 nan 8.310 nan 0.000 0.486 146 A N 4.759 127.508 122.820 -0.118 0.000 2.066 146 A HA 0.043 4.365 4.320 0.004 0.000 0.218 146 A C 1.936 179.389 177.584 -0.218 0.000 1.157 146 A CA 1.341 53.348 52.037 -0.051 0.000 0.670 146 A CB -0.318 18.749 19.000 0.111 0.000 0.804 146 A HN 0.811 nan 8.150 nan 0.000 0.453 147 K N -0.247 119.784 120.400 -0.616 0.000 2.031 147 K HA -0.110 4.212 4.320 0.004 0.000 0.205 147 K C 1.959 178.261 176.600 -0.497 0.000 1.049 147 K CA 1.831 57.432 56.287 -1.142 0.000 0.939 147 K CB -0.167 31.693 32.500 -1.066 0.000 0.717 147 K HN 0.550 nan 8.250 nan 0.000 0.438 148 T N -2.669 111.705 114.554 -0.300 0.000 3.065 148 T HA 0.151 4.504 4.350 0.004 0.000 0.252 148 T C 0.882 175.508 174.700 -0.125 0.000 1.099 148 T CA 0.119 62.112 62.100 -0.178 0.000 1.063 148 T CB 0.158 68.939 68.868 -0.144 0.000 0.948 148 T HN 0.389 nan 8.240 nan 0.000 0.506 149 R N 0.046 120.472 120.500 -0.123 0.000 3.892 149 R HA -0.157 4.186 4.340 0.004 0.000 0.441 149 R C 0.005 176.249 176.300 -0.094 0.000 1.052 149 R CA 0.707 56.753 56.100 -0.089 0.000 1.190 149 R CB -1.790 28.469 30.300 -0.067 0.000 1.808 149 R HN 0.721 nan 8.270 nan 0.000 0.538 150 Q N -0.021 119.716 119.800 -0.105 0.000 2.311 150 Q HA 0.230 4.573 4.340 0.004 0.000 0.272 150 Q C 1.162 177.093 176.000 -0.114 0.000 1.012 150 Q CA 1.466 57.207 55.803 -0.103 0.000 0.891 150 Q CB 0.506 29.183 28.738 -0.103 0.000 1.201 150 Q HN 0.426 nan 8.270 nan 0.000 0.391 151 G N 2.421 111.153 108.800 -0.114 0.000 2.220 151 G HA2 -0.317 3.646 3.960 0.004 0.000 0.269 151 G HA3 -0.317 3.646 3.960 0.004 0.000 0.269 151 G C 0.656 175.482 174.900 -0.124 0.000 0.977 151 G CA 0.450 45.472 45.100 -0.130 0.000 0.634 151 G HN 0.556 nan 8.290 nan 0.000 0.539 152 V N 0.476 120.332 119.914 -0.097 0.000 2.270 152 V HA -0.143 3.980 4.120 0.004 0.000 0.245 152 V C 2.581 178.659 176.094 -0.027 0.000 1.043 152 V CA 2.834 65.115 62.300 -0.031 0.000 1.014 152 V CB -0.492 31.317 31.823 -0.023 0.000 0.645 152 V HN 0.605 nan 8.190 nan 0.000 0.447 153 E N -0.396 119.683 120.200 -0.201 0.000 2.106 153 E HA -0.247 4.106 4.350 0.004 0.000 0.192 153 E C 2.018 178.287 176.600 -0.551 0.000 0.984 153 E CA 1.238 57.318 56.400 -0.534 0.000 0.806 153 E CB -0.210 29.078 29.700 -0.685 0.000 0.750 153 E HN 0.539 nan 8.360 nan 0.000 0.458 154 D N 0.626 120.859 120.400 -0.279 0.000 2.104 154 D HA -0.158 4.485 4.640 0.004 0.000 0.194 154 D C 1.923 178.161 176.300 -0.103 0.000 0.994 154 D CA 1.521 55.432 54.000 -0.150 0.000 0.830 154 D CB -0.101 40.628 40.800 -0.119 0.000 0.959 154 D HN 0.131 nan 8.370 nan 0.000 0.452 155 A N -0.426 122.311 122.820 -0.137 0.000 1.858 155 A HA -0.154 4.168 4.320 0.004 0.000 0.216 155 A C 2.339 179.809 177.584 -0.190 0.000 1.190 155 A CA 1.305 53.225 52.037 -0.194 0.000 0.617 155 A CB -1.194 17.619 19.000 -0.311 0.000 0.827 155 A HN 0.297 nan 8.150 nan 0.000 0.443 156 F N -1.714 118.177 119.950 -0.099 0.000 2.146 156 F HA -0.139 4.391 4.527 0.005 0.000 0.298 156 F C 2.325 178.191 175.800 0.109 0.000 1.096 156 F CA 1.309 59.297 58.000 -0.020 0.000 1.275 156 F CB -0.436 38.548 39.000 -0.026 0.000 1.008 156 F HN 0.245 nan 8.300 nan 0.000 0.480 157 Y N 0.035 120.383 120.300 0.080 0.000 2.263 157 Y HA -0.129 4.423 4.550 0.003 0.000 0.292 157 Y C 2.675 178.547 175.900 -0.046 0.000 1.130 157 Y CA 0.964 59.059 58.100 -0.008 0.000 1.179 157 Y CB -1.824 36.631 38.460 -0.008 0.000 0.998 157 Y HN 0.001 nan 8.280 nan 0.000 0.532 158 T N 0.974 115.598 114.554 0.116 0.000 2.720 158 T HA -0.180 4.172 4.350 0.004 0.000 0.268 158 T C 2.086 176.793 174.700 0.011 0.000 1.037 158 T CA 1.311 63.435 62.100 0.041 0.000 1.144 158 T CB -0.641 68.233 68.868 0.010 0.000 0.864 158 T HN 0.154 nan 8.240 nan 0.000 0.444 159 L N 1.205 122.425 121.223 -0.005 0.000 2.083 159 L HA -0.010 4.333 4.340 0.004 0.000 0.209 159 L C 2.407 179.242 176.870 -0.058 0.000 1.083 159 L CA 1.397 56.222 54.840 -0.025 0.000 0.752 159 L CB -0.717 41.310 42.059 -0.052 0.000 0.899 159 L HN 0.070 nan 8.230 nan 0.000 0.433 160 V N -0.120 119.726 119.914 -0.114 0.000 2.343 160 V HA -0.267 3.855 4.120 0.004 0.000 0.247 160 V C 2.694 178.639 176.094 -0.249 0.000 1.051 160 V CA 1.975 64.064 62.300 -0.353 0.000 1.036 160 V CB -0.597 30.927 31.823 -0.499 0.000 0.654 160 V HN 0.468 nan 8.190 nan 0.000 0.451 161 R N -0.424 120.007 120.500 -0.115 0.000 2.115 161 R HA -0.107 4.236 4.340 0.004 0.000 0.230 161 R C 2.255 178.556 176.300 0.001 0.000 1.111 161 R CA 1.002 57.073 56.100 -0.049 0.000 0.976 161 R CB -0.221 30.071 30.300 -0.014 0.000 0.870 161 R HN 0.506 nan 8.270 nan 0.000 0.445 162 E N 0.887 121.094 120.200 0.011 0.000 2.072 162 E HA -0.139 4.213 4.350 0.004 0.000 0.191 162 E C 2.060 178.708 176.600 0.080 0.000 0.985 162 E CA 0.991 57.422 56.400 0.052 0.000 0.801 162 E CB -0.082 29.650 29.700 0.053 0.000 0.750 162 E HN 0.370 nan 8.360 nan 0.000 0.452 163 I N 0.771 121.372 120.570 0.053 0.000 2.179 163 I HA -0.263 3.909 4.170 0.004 0.000 0.242 163 I C 2.569 178.782 176.117 0.160 0.000 1.088 163 I CA 1.007 62.369 61.300 0.103 0.000 1.357 163 I CB -0.214 37.861 38.000 0.126 0.000 1.051 163 I HN -0.007 nan 8.210 nan 0.000 0.409 164 R N 0.385 120.963 120.500 0.131 0.000 2.139 164 R HA -0.187 4.155 4.340 0.004 0.000 0.243 164 R C 1.702 178.069 176.300 0.113 0.000 1.145 164 R CA 1.108 57.291 56.100 0.137 0.000 0.976 164 R CB -0.176 30.174 30.300 0.083 0.000 0.866 164 R HN 0.451 nan 8.270 nan 0.000 0.449 165 Q N -0.610 119.253 119.800 0.105 0.000 2.280 165 Q HA 0.047 4.390 4.340 0.004 0.000 0.201 165 Q C 0.298 176.363 176.000 0.108 0.000 0.890 165 Q CA 0.104 55.959 55.803 0.088 0.000 0.947 165 Q CB 0.427 29.204 28.738 0.065 0.000 1.081 165 Q HN 0.428 nan 8.270 nan 0.000 0.502 166 H N 0.000 119.102 119.070 0.053 0.000 2.539 166 H HA 0.000 4.563 4.556 0.012 0.000 0.296 166 H CA 0.000 56.079 56.048 0.052 0.000 1.023 166 H CB 0.000 29.800 29.762 0.063 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496