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 1g17_1_B DATA FIRST_RESID 19 DATA SEQUENCE SIMKILLIGD SGVGKSCLLV RFVEDKFNPS FITTIGIDFK IKTVDINGKK DATA SEQUENCE VKLQIWDTAG QERFRTITTA YYRGAMGIIL VYDITDERTF TNIKQWFKTV DATA SEQUENCE NEHANDEAQL LLVGNKSDME TRVVTADQGE ALAKELGIPF IESSAKNDDN DATA SEQUENCE VNEIFFTLAK LIQEKIDS 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.632 174.600 0.053 0.000 1.055 19 S CA 0.000 58.224 58.200 0.040 0.000 1.107 19 S CB 0.000 63.225 63.200 0.041 0.000 0.593 20 I N 1.022 121.632 120.570 0.068 0.000 2.686 20 I HA 0.549 4.721 4.170 0.003 0.000 0.295 20 I C -1.177 175.004 176.117 0.106 0.000 1.114 20 I CA -0.765 60.590 61.300 0.091 0.000 1.038 20 I CB 2.095 40.160 38.000 0.108 0.000 1.238 20 I HN 0.530 nan 8.210 nan 0.000 0.420 21 M N 4.708 124.384 119.600 0.126 0.000 2.253 21 M HA 0.452 4.934 4.480 0.003 0.000 0.314 21 M C -0.944 175.471 176.300 0.192 0.000 1.019 21 M CA -0.677 54.706 55.300 0.139 0.000 0.932 21 M CB 2.212 34.888 32.600 0.126 0.000 1.606 21 M HN 0.384 nan 8.290 nan 0.000 0.430 22 K N 4.296 124.822 120.400 0.209 0.000 2.248 22 K HA 0.622 4.944 4.320 0.003 0.000 0.281 22 K C -0.993 175.769 176.600 0.269 0.000 1.054 22 K CA -0.060 56.409 56.287 0.304 0.000 0.903 22 K CB 1.123 33.782 32.500 0.264 0.000 1.077 22 K HN 0.616 nan 8.250 nan 0.000 0.474 23 I N 3.987 124.759 120.570 0.336 0.000 2.509 23 I HA 0.286 4.458 4.170 0.003 0.000 0.293 23 I C -0.958 175.338 176.117 0.298 0.000 1.020 23 I CA -1.171 60.283 61.300 0.257 0.000 1.088 23 I CB 1.516 39.657 38.000 0.235 0.000 1.267 23 I HN 0.264 nan 8.210 nan 0.000 0.430 24 L N 6.561 127.887 121.223 0.171 0.000 2.346 24 L HA 0.574 4.916 4.340 0.003 0.000 0.274 24 L C -0.785 176.112 176.870 0.045 0.000 1.007 24 L CA -0.324 54.590 54.840 0.123 0.000 0.818 24 L CB 1.853 43.898 42.059 -0.023 0.000 1.284 24 L HN 0.398 nan 8.230 nan 0.000 0.424 25 L N 5.028 126.277 121.223 0.043 0.000 2.325 25 L HA 0.655 4.997 4.340 0.003 0.000 0.281 25 L C -0.482 176.330 176.870 -0.096 0.000 1.004 25 L CA -0.385 54.442 54.840 -0.022 0.000 0.823 25 L CB 1.386 43.462 42.059 0.029 0.000 1.236 25 L HN 0.538 nan 8.230 nan 0.000 0.415 26 I N -0.080 120.362 120.570 -0.213 0.000 3.042 26 I HA 1.081 5.253 4.170 0.003 0.000 0.310 26 I C -0.079 175.621 176.117 -0.694 0.000 1.117 26 I CA -0.658 60.388 61.300 -0.423 0.000 1.003 26 I CB 2.513 40.269 38.000 -0.406 0.000 1.228 26 I HN 0.593 nan 8.210 nan 0.000 0.443 27 G N 1.885 109.946 108.800 -1.231 0.000 2.353 27 G HA2 0.121 4.083 3.960 0.003 0.000 0.308 27 G HA3 0.121 4.083 3.960 0.003 0.000 0.308 27 G C -1.869 172.824 174.900 -0.346 0.000 1.418 27 G CA -0.924 43.547 45.100 -1.048 0.000 0.966 27 G HN 0.748 nan 8.290 nan 0.000 0.638 28 D N 0.001 120.487 120.400 0.144 0.000 2.390 28 D HA 0.382 5.024 4.640 0.003 0.000 0.236 28 D C 1.088 177.529 176.300 0.234 0.000 1.189 28 D CA 0.718 54.941 54.000 0.371 0.000 0.887 28 D CB 1.162 42.184 40.800 0.370 0.000 1.198 28 D HN 0.509 nan 8.370 nan 0.000 0.444 29 S N -0.168 115.702 115.700 0.283 0.000 2.533 29 S HA 0.379 4.851 4.470 0.003 0.000 0.282 29 S C 1.217 175.993 174.600 0.294 0.000 1.304 29 S CA 0.517 58.892 58.200 0.292 0.000 1.063 29 S CB 0.110 63.508 63.200 0.331 0.000 0.881 29 S HN 0.683 nan 8.310 nan 0.000 0.493 30 G N 2.316 111.220 108.800 0.173 0.000 2.194 30 G HA2 -0.292 3.670 3.960 0.003 0.000 0.236 30 G HA3 -0.292 3.670 3.960 0.003 0.000 0.236 30 G C 0.780 175.633 174.900 -0.078 0.000 0.987 30 G CA 0.519 45.589 45.100 -0.050 0.000 0.635 30 G HN 1.737 nan 8.290 nan 0.000 0.520 31 V N -1.756 118.153 119.914 -0.009 0.000 2.970 31 V HA 0.503 4.625 4.120 0.003 0.000 0.260 31 V C 1.925 177.983 176.094 -0.061 0.000 1.100 31 V CA 1.893 64.189 62.300 -0.007 0.000 1.122 31 V CB -0.226 31.612 31.823 0.026 0.000 0.721 31 V HN 2.299 nan 8.190 nan 0.000 0.483 32 G N 0.065 108.807 108.800 -0.097 0.000 2.145 32 G HA2 -0.193 3.769 3.960 0.003 0.000 0.145 32 G HA3 -0.193 3.769 3.960 0.003 0.000 0.145 32 G C 0.508 175.379 174.900 -0.049 0.000 1.017 32 G CA 0.246 45.300 45.100 -0.078 0.000 0.682 32 G HN 0.482 nan 8.290 nan 0.000 0.504 33 K N 0.539 120.908 120.400 -0.052 0.000 2.032 33 K HA -0.049 4.273 4.320 0.003 0.000 0.209 33 K C 2.581 179.186 176.600 0.009 0.000 1.048 33 K CA 1.761 58.033 56.287 -0.024 0.000 0.927 33 K CB -0.247 32.235 32.500 -0.031 0.000 0.712 33 K HN 0.292 nan 8.250 nan 0.000 0.441 34 S N 0.751 116.444 115.700 -0.011 0.000 2.383 34 S HA -0.136 4.336 4.470 0.003 0.000 0.227 34 S C 2.182 176.786 174.600 0.007 0.000 1.026 34 S CA 1.002 59.199 58.200 -0.005 0.000 0.981 34 S CB -0.303 62.883 63.200 -0.022 0.000 0.818 34 S HN 0.363 nan 8.310 nan 0.000 0.472 35 C N 1.191 120.497 119.300 0.010 0.000 2.432 35 C HA 0.125 4.587 4.460 0.003 0.000 0.280 35 C C 2.409 177.474 174.990 0.125 0.000 1.353 35 C CA 0.291 59.359 59.018 0.083 0.000 1.766 35 C CB -1.418 26.425 27.740 0.173 0.000 1.924 35 C HN 0.526 nan 8.230 nan 0.000 0.509 36 L N -0.231 121.051 121.223 0.098 0.000 2.109 36 L HA -0.099 4.243 4.340 0.003 0.000 0.207 36 L C 2.484 179.476 176.870 0.204 0.000 1.086 36 L CA 0.775 55.696 54.840 0.135 0.000 0.760 36 L CB -0.545 41.571 42.059 0.096 0.000 0.910 36 L HN 0.281 nan 8.230 nan 0.000 0.437 37 L N -0.661 120.651 121.223 0.149 0.000 2.027 37 L HA -0.131 4.211 4.340 0.003 0.000 0.206 37 L C 2.371 179.255 176.870 0.024 0.000 1.074 37 L CA 1.651 56.535 54.840 0.074 0.000 0.745 37 L CB -0.433 41.645 42.059 0.031 0.000 0.898 37 L HN -0.094 nan 8.230 nan 0.000 0.433 38 V N 0.042 119.967 119.914 0.019 0.000 2.343 38 V HA -0.276 3.846 4.120 0.003 0.000 0.247 38 V C 2.805 178.907 176.094 0.014 0.000 1.051 38 V CA 1.901 64.196 62.300 -0.009 0.000 1.036 38 V CB -0.699 31.119 31.823 -0.008 0.000 0.654 38 V HN 0.540 nan 8.190 nan 0.000 0.451 39 R N 0.005 120.552 120.500 0.078 0.000 2.120 39 R HA -0.165 4.176 4.340 0.003 0.000 0.234 39 R C 1.964 178.312 176.300 0.079 0.000 1.123 39 R CA 1.831 57.983 56.100 0.087 0.000 0.975 39 R CB -0.802 29.566 30.300 0.114 0.000 0.866 39 R HN 0.459 nan 8.270 nan 0.000 0.446 40 F N -0.448 119.445 119.950 -0.095 0.000 2.149 40 F HA 0.049 4.578 4.527 0.003 0.000 0.294 40 F C 1.668 177.344 175.800 -0.205 0.000 1.095 40 F CA 1.213 59.105 58.000 -0.181 0.000 1.276 40 F CB -0.266 38.506 39.000 -0.379 0.000 1.023 40 F HN -0.112 nan 8.300 nan 0.000 0.480 41 V N -0.110 119.592 119.914 -0.353 0.000 2.788 41 V HA -0.093 4.029 4.120 0.003 0.000 0.251 41 V C 1.076 177.007 176.094 -0.272 0.000 1.068 41 V CA 1.777 63.818 62.300 -0.431 0.000 1.090 41 V CB -0.444 31.190 31.823 -0.316 0.000 0.710 41 V HN 0.338 nan 8.190 nan 0.000 0.467 42 E N -1.068 119.030 120.200 -0.171 0.000 2.676 42 E HA 0.123 4.475 4.350 0.003 0.000 0.222 42 E C 0.024 176.577 176.600 -0.077 0.000 0.968 42 E CA 0.143 56.471 56.400 -0.119 0.000 1.090 42 E CB 0.458 30.102 29.700 -0.093 0.000 1.066 42 E HN 0.421 nan 8.360 nan 0.000 0.496 43 D N 2.024 122.383 120.400 -0.069 0.000 2.701 43 D HA -0.201 4.441 4.640 0.003 0.000 0.235 43 D C -0.783 175.520 176.300 0.004 0.000 1.155 43 D CA 1.219 55.201 54.000 -0.029 0.000 0.649 43 D CB -0.568 40.206 40.800 -0.043 0.000 1.050 43 D HN 0.158 nan 8.370 nan 0.000 0.425 44 K N -0.425 119.992 120.400 0.028 0.000 2.378 44 K HA 0.738 5.060 4.320 0.003 0.000 0.244 44 K C -0.832 175.864 176.600 0.160 0.000 1.039 44 K CA -1.046 55.277 56.287 0.061 0.000 0.863 44 K CB 1.485 33.994 32.500 0.015 0.000 1.326 44 K HN 0.037 nan 8.250 nan 0.000 0.460 45 F N 1.161 121.094 119.950 -0.028 0.000 2.607 45 F HA 0.365 4.893 4.527 0.003 0.000 0.322 45 F C -1.718 174.068 175.800 -0.023 0.000 1.176 45 F CA -0.774 57.210 58.000 -0.027 0.000 0.977 45 F CB 1.258 40.243 39.000 -0.026 0.000 1.242 45 F HN 0.417 nan 8.300 nan 0.000 0.465 46 N N 8.019 126.306 118.700 -0.688 0.000 2.414 46 N HA 0.376 5.118 4.740 0.003 0.000 0.256 46 N C -2.120 172.812 175.510 -0.965 0.000 1.029 46 N CA -1.372 51.320 53.050 -0.597 0.000 0.948 46 N CB 1.430 39.726 38.487 -0.318 0.000 1.102 46 N HN 0.343 nan 8.380 nan 0.000 0.496 47 P HA -0.045 nan 4.420 nan 0.000 0.229 47 P C -0.133 177.044 177.300 -0.205 0.000 1.160 47 P CA 0.553 63.406 63.100 -0.412 0.000 0.777 47 P CB 0.255 31.881 31.700 -0.125 0.000 0.814 48 S N -0.697 114.903 115.700 -0.167 0.000 2.652 48 S HA 0.353 4.825 4.470 0.003 0.000 0.270 48 S C -0.446 174.166 174.600 0.020 0.000 1.243 48 S CA -0.648 57.532 58.200 -0.033 0.000 0.999 48 S CB 0.196 63.388 63.200 -0.014 0.000 0.973 48 S HN -0.102 nan 8.310 nan 0.000 0.544 49 F N 1.753 121.672 119.950 -0.051 0.000 2.350 49 F HA 0.539 5.068 4.527 0.003 0.000 0.365 49 F C -0.598 175.193 175.800 -0.015 0.000 1.122 49 F CA -1.933 56.052 58.000 -0.025 0.000 1.139 49 F CB 0.037 39.039 39.000 0.003 0.000 1.220 49 F HN 0.496 nan 8.300 nan 0.000 0.499 50 I N 5.538 126.329 120.570 0.370 0.000 2.557 50 I HA 0.062 4.234 4.170 0.003 0.000 0.277 50 I C 0.547 176.830 176.117 0.276 0.000 1.106 50 I CA -0.436 61.004 61.300 0.233 0.000 1.180 50 I CB 0.838 38.891 38.000 0.088 0.000 1.392 50 I HN 0.426 nan 8.210 nan 0.000 0.506 51 T N 3.546 118.335 114.554 0.391 0.000 2.939 51 T HA -0.021 4.331 4.350 0.003 0.000 0.312 51 T C 0.507 175.330 174.700 0.206 0.000 1.064 51 T CA 0.623 62.950 62.100 0.378 0.000 1.136 51 T CB 0.217 69.256 68.868 0.284 0.000 1.035 51 T HN 0.468 nan 8.240 nan 0.000 0.538 52 T N 6.348 121.012 114.554 0.185 0.000 2.780 52 T HA 0.376 4.728 4.350 0.003 0.000 0.294 52 T C 0.361 175.072 174.700 0.017 0.000 0.949 52 T CA -0.321 61.829 62.100 0.084 0.000 1.074 52 T CB 0.154 69.066 68.868 0.073 0.000 0.910 52 T HN 0.482 nan 8.240 nan 0.000 0.501 53 I N 3.833 124.315 120.570 -0.147 0.000 2.291 53 I HA 0.362 4.534 4.170 0.003 0.000 0.292 53 I C 1.481 177.248 176.117 -0.582 0.000 1.064 53 I CA 0.119 61.083 61.300 -0.560 0.000 1.269 53 I CB 0.049 37.797 38.000 -0.420 0.000 1.418 53 I HN 0.950 nan 8.210 nan 0.000 0.485 54 G N 6.636 115.000 108.800 -0.726 0.000 5.431 54 G HA2 -0.323 3.639 3.960 0.003 0.000 0.322 54 G HA3 -0.323 3.639 3.960 0.003 0.000 0.322 54 G C -0.019 174.839 174.900 -0.070 0.000 1.370 54 G CA 0.655 45.593 45.100 -0.270 0.000 0.963 54 G HN 0.580 nan 8.290 nan 0.000 0.797 55 I N 0.019 120.543 120.570 -0.076 0.000 3.021 55 I HA 0.596 4.768 4.170 0.003 0.000 0.305 55 I C -2.077 174.051 176.117 0.019 0.000 1.434 55 I CA -0.592 60.692 61.300 -0.026 0.000 0.969 55 I CB 2.330 40.247 38.000 -0.139 0.000 1.328 55 I HN 0.529 nan 8.210 nan 0.000 0.486 56 D N 2.612 123.051 120.400 0.065 0.000 2.552 56 D HA 0.589 5.231 4.640 0.003 0.000 0.239 56 D C -1.946 174.380 176.300 0.045 0.000 1.139 56 D CA -0.086 53.941 54.000 0.044 0.000 0.914 56 D CB 2.395 43.196 40.800 0.001 0.000 1.461 56 D HN 0.335 nan 8.370 nan 0.000 0.462 57 F N 1.380 121.151 119.950 -0.298 0.000 2.573 57 F HA 0.555 5.084 4.527 0.003 0.000 0.316 57 F C -1.370 174.169 175.800 -0.435 0.000 1.148 57 F CA -0.418 57.205 58.000 -0.629 0.000 0.940 57 F CB 1.173 39.540 39.000 -1.055 0.000 1.214 57 F HN 0.261 nan 8.300 nan 0.000 0.448 58 K N 6.466 126.294 120.400 -0.953 0.000 2.466 58 K HA 0.798 5.120 4.320 0.003 0.000 0.260 58 K C -1.438 174.650 176.600 -0.853 0.000 1.011 58 K CA -1.107 54.696 56.287 -0.807 0.000 0.871 58 K CB 3.242 35.491 32.500 -0.418 0.000 1.404 58 K HN 0.691 nan 8.250 nan 0.000 0.450 59 I N -2.159 118.067 120.570 -0.573 0.000 2.913 59 I HA 0.623 4.795 4.170 0.003 0.000 0.302 59 I C -1.642 174.318 176.117 -0.262 0.000 1.246 59 I CA -0.807 60.259 61.300 -0.390 0.000 1.010 59 I CB 2.499 40.283 38.000 -0.359 0.000 1.259 59 I HN 0.484 nan 8.210 nan 0.000 0.434 60 K N 2.302 122.597 120.400 -0.175 0.000 2.557 60 K HA 0.462 4.784 4.320 0.003 0.000 0.261 60 K C -1.523 175.034 176.600 -0.072 0.000 0.932 60 K CA -0.409 55.776 56.287 -0.169 0.000 0.829 60 K CB 2.712 35.033 32.500 -0.297 0.000 1.358 60 K HN 0.816 nan 8.250 nan 0.000 0.430 61 T N 2.674 117.185 114.554 -0.071 0.000 2.744 61 T HA 0.363 4.714 4.350 0.003 0.000 0.291 61 T C -0.683 174.016 174.700 -0.002 0.000 0.957 61 T CA -0.396 61.689 62.100 -0.026 0.000 1.002 61 T CB 0.746 69.592 68.868 -0.036 0.000 0.919 61 T HN 0.247 nan 8.240 nan 0.000 0.468 62 V N 4.407 124.340 119.914 0.032 0.000 2.881 62 V HA 0.477 4.599 4.120 0.003 0.000 0.316 62 V C -0.348 175.710 176.094 -0.061 0.000 1.070 62 V CA -1.067 61.241 62.300 0.014 0.000 0.976 62 V CB 2.094 33.979 31.823 0.103 0.000 1.038 62 V HN 0.893 nan 8.190 nan 0.000 0.446 63 D N 2.973 123.285 120.400 -0.147 0.000 2.381 63 D HA 0.375 5.017 4.640 0.003 0.000 0.235 63 D C -0.625 175.577 176.300 -0.164 0.000 1.068 63 D CA -0.261 53.663 54.000 -0.125 0.000 0.832 63 D CB 1.882 42.618 40.800 -0.107 0.000 1.101 63 D HN 0.369 nan 8.370 nan 0.000 0.515 64 I N 1.940 122.450 120.570 -0.100 0.000 2.310 64 I HA 0.080 4.252 4.170 0.003 0.000 0.287 64 I C -0.035 176.046 176.117 -0.060 0.000 1.073 64 I CA -0.783 60.466 61.300 -0.086 0.000 1.216 64 I CB -0.140 37.834 38.000 -0.043 0.000 1.415 64 I HN 0.208 nan 8.210 nan 0.000 0.480 65 N N 5.708 124.368 118.700 -0.067 0.000 2.667 65 N HA -0.219 4.523 4.740 0.003 0.000 0.263 65 N C 0.987 176.476 175.510 -0.035 0.000 1.038 65 N CA 1.052 54.075 53.050 -0.044 0.000 0.749 65 N CB -0.831 37.639 38.487 -0.028 0.000 0.892 65 N HN 1.143 nan 8.380 nan 0.000 0.546 66 G N -0.520 108.256 108.800 -0.041 0.000 2.498 66 G HA2 -0.364 3.598 3.960 0.003 0.000 0.229 66 G HA3 -0.364 3.598 3.960 0.003 0.000 0.229 66 G C 0.053 174.936 174.900 -0.028 0.000 1.156 66 G CA 0.558 45.639 45.100 -0.031 0.000 0.680 66 G HN 0.428 nan 8.290 nan 0.000 0.512 67 K N 1.816 122.200 120.400 -0.027 0.000 2.412 67 K HA 0.232 4.554 4.320 0.003 0.000 0.284 67 K C 0.002 176.587 176.600 -0.024 0.000 1.046 67 K CA 0.012 56.288 56.287 -0.019 0.000 0.999 67 K CB 0.747 33.240 32.500 -0.012 0.000 0.941 67 K HN 0.182 nan 8.250 nan 0.000 0.474 68 K N 3.187 123.576 120.400 -0.018 0.000 2.284 68 K HA 0.217 4.538 4.320 0.003 0.000 0.287 68 K C -0.168 176.430 176.600 -0.003 0.000 1.081 68 K CA -0.454 55.822 56.287 -0.018 0.000 0.910 68 K CB 0.904 33.394 32.500 -0.017 0.000 1.088 68 K HN 0.206 nan 8.250 nan 0.000 0.478 69 V N 3.027 122.942 119.914 0.002 0.000 2.581 69 V HA 0.299 4.421 4.120 0.003 0.000 0.303 69 V C 0.267 176.382 176.094 0.035 0.000 1.041 69 V CA -0.970 61.344 62.300 0.024 0.000 0.907 69 V CB 1.991 33.836 31.823 0.036 0.000 0.994 69 V HN 0.553 nan 8.190 nan 0.000 0.442 70 K N 4.632 125.058 120.400 0.043 0.000 2.211 70 K HA 0.559 4.881 4.320 0.003 0.000 0.275 70 K C -1.303 175.340 176.600 0.071 0.000 1.024 70 K CA -0.497 55.815 56.287 0.042 0.000 0.887 70 K CB 0.775 33.297 32.500 0.038 0.000 1.084 70 K HN 0.606 nan 8.250 nan 0.000 0.463 71 L N 4.959 126.223 121.223 0.068 0.000 2.272 71 L HA 0.286 4.628 4.340 0.003 0.000 0.289 71 L C -0.084 176.815 176.870 0.048 0.000 1.032 71 L CA -0.603 54.297 54.840 0.101 0.000 0.810 71 L CB 1.622 43.770 42.059 0.149 0.000 1.205 71 L HN 0.552 nan 8.230 nan 0.000 0.422 72 Q N 4.713 124.586 119.800 0.123 0.000 2.421 72 Q HA 0.395 4.736 4.340 0.003 0.000 0.242 72 Q C -0.701 175.360 176.000 0.101 0.000 1.024 72 Q CA -0.566 55.307 55.803 0.117 0.000 0.891 72 Q CB 1.531 30.542 28.738 0.456 0.000 1.222 72 Q HN 0.447 nan 8.270 nan 0.000 0.483 73 I N 1.530 122.024 120.570 -0.127 0.000 2.352 73 I HA 0.172 4.344 4.170 0.003 0.000 0.290 73 I C -0.420 175.629 176.117 -0.113 0.000 1.036 73 I CA -0.427 60.854 61.300 -0.032 0.000 1.336 73 I CB -0.224 37.731 38.000 -0.075 0.000 1.407 73 I HN 0.519 nan 8.210 nan 0.000 0.497 74 W N 4.699 126.096 121.300 0.161 0.000 2.278 74 W HA 0.289 4.951 4.660 0.003 0.000 0.317 74 W C 0.194 176.732 176.519 0.030 0.000 1.030 74 W CA -0.467 56.948 57.345 0.117 0.000 1.334 74 W CB 0.735 30.232 29.460 0.063 0.000 1.215 74 W HN 0.396 nan 8.180 nan 0.000 0.405 75 D N 3.069 123.562 120.400 0.155 0.000 2.339 75 D HA 0.140 4.782 4.640 0.003 0.000 0.241 75 D C 0.343 176.695 176.300 0.087 0.000 1.183 75 D CA 0.093 54.147 54.000 0.089 0.000 0.859 75 D CB 0.831 41.651 40.800 0.035 0.000 1.067 75 D HN 0.281 nan 8.370 nan 0.000 0.484 76 T N 0.543 115.141 114.554 0.075 0.000 2.902 76 T HA 0.714 5.066 4.350 0.003 0.000 0.280 76 T C 0.223 174.983 174.700 0.100 0.000 0.992 76 T CA -0.999 61.148 62.100 0.079 0.000 1.015 76 T CB 1.472 70.400 68.868 0.099 0.000 1.044 76 T HN 0.340 nan 8.240 nan 0.000 0.520 77 A N 0.650 123.559 122.820 0.150 0.000 2.366 77 A HA 0.620 4.942 4.320 0.003 0.000 0.272 77 A C 1.428 179.182 177.584 0.284 0.000 1.135 77 A CA -0.281 51.889 52.037 0.222 0.000 0.804 77 A CB 0.057 19.232 19.000 0.292 0.000 1.064 77 A HN 1.156 nan 8.150 nan 0.000 0.499 78 G N 0.984 109.949 108.800 0.275 0.000 2.494 78 G HA2 0.036 3.998 3.960 0.003 0.000 0.216 78 G HA3 0.036 3.998 3.960 0.003 0.000 0.216 78 G C 0.642 175.753 174.900 0.353 0.000 1.140 78 G CA -0.008 45.286 45.100 0.323 0.000 0.801 78 G HN 0.796 nan 8.290 nan 0.000 0.536 79 Q N 0.639 120.624 119.800 0.309 0.000 2.286 79 Q HA 0.017 4.359 4.340 0.003 0.000 0.290 79 Q C 1.053 177.137 176.000 0.141 0.000 1.049 79 Q CA -0.225 55.696 55.803 0.197 0.000 0.923 79 Q CB 0.887 29.705 28.738 0.134 0.000 1.183 79 Q HN 0.216 nan 8.270 nan 0.000 0.383 80 E N 3.377 123.615 120.200 0.064 0.000 2.097 80 E HA -0.263 4.089 4.350 0.003 0.000 0.196 80 E C 1.807 178.389 176.600 -0.030 0.000 1.000 80 E CA 1.761 58.172 56.400 0.020 0.000 0.804 80 E CB 0.124 29.815 29.700 -0.016 0.000 0.740 80 E HN 0.641 nan 8.360 nan 0.000 0.454 81 R N -0.992 119.415 120.500 -0.156 0.000 2.148 81 R HA -0.053 4.289 4.340 0.003 0.000 0.227 81 R C 2.011 178.245 176.300 -0.109 0.000 1.103 81 R CA 1.359 57.323 56.100 -0.227 0.000 0.983 81 R CB -0.676 29.353 30.300 -0.450 0.000 0.874 81 R HN 0.123 nan 8.270 nan 0.000 0.451 82 F N 0.453 120.449 119.950 0.077 0.000 2.693 82 F HA 0.324 4.853 4.527 0.003 0.000 0.303 82 F C 1.566 177.432 175.800 0.111 0.000 1.097 82 F CA -0.615 57.438 58.000 0.088 0.000 1.330 82 F CB 0.380 39.438 39.000 0.097 0.000 1.067 82 F HN -0.149 nan 8.300 nan 0.000 0.565 83 R N -0.093 120.558 120.500 0.252 0.000 2.310 83 R HA -0.015 4.327 4.340 0.003 0.000 0.202 83 R C 2.046 178.423 176.300 0.129 0.000 0.933 83 R CA 1.119 57.353 56.100 0.224 0.000 1.054 83 R CB -0.215 30.201 30.300 0.194 0.000 0.985 83 R HN 0.246 nan 8.270 nan 0.000 0.489 84 T N -2.086 112.531 114.554 0.106 0.000 2.976 84 T HA 0.025 4.377 4.350 0.003 0.000 0.257 84 T C 1.633 176.373 174.700 0.067 0.000 1.051 84 T CA 0.390 62.514 62.100 0.040 0.000 1.141 84 T CB -0.011 68.878 68.868 0.034 0.000 0.881 84 T HN -0.065 nan 8.240 nan 0.000 0.461 85 I N 3.327 123.981 120.570 0.139 0.000 2.454 85 I HA -0.109 4.063 4.170 0.003 0.000 0.254 85 I C 2.841 179.101 176.117 0.239 0.000 1.156 85 I CA 1.483 62.887 61.300 0.173 0.000 1.433 85 I CB -1.019 37.086 38.000 0.175 0.000 1.082 85 I HN 0.516 nan 8.210 nan 0.000 0.432 86 T N -2.217 112.469 114.554 0.220 0.000 2.735 86 T HA -0.162 4.190 4.350 0.003 0.000 0.256 86 T C 2.031 176.923 174.700 0.319 0.000 1.042 86 T CA 1.568 63.848 62.100 0.300 0.000 1.147 86 T CB -1.483 67.597 68.868 0.354 0.000 0.865 86 T HN 0.432 nan 8.240 nan 0.000 0.421 87 T N 1.462 116.012 114.554 -0.007 0.000 2.792 87 T HA -0.143 4.209 4.350 0.003 0.000 0.268 87 T C 2.152 176.663 174.700 -0.315 0.000 1.059 87 T CA 1.351 63.093 62.100 -0.597 0.000 1.136 87 T CB -0.976 67.384 68.868 -0.847 0.000 0.846 87 T HN 0.574 nan 8.240 nan 0.000 0.489 88 A N 0.007 122.781 122.820 -0.077 0.000 2.014 88 A HA 0.141 4.463 4.320 0.003 0.000 0.218 88 A C 1.887 179.419 177.584 -0.087 0.000 1.163 88 A CA 0.723 52.704 52.037 -0.094 0.000 0.652 88 A CB -0.801 18.141 19.000 -0.097 0.000 0.808 88 A HN 0.628 nan 8.150 nan 0.000 0.449 89 Y N -2.304 117.994 120.300 -0.004 0.000 2.523 89 Y HA 0.031 4.583 4.550 0.003 0.000 0.279 89 Y C 1.835 177.746 175.900 0.019 0.000 1.139 89 Y CA 0.082 58.123 58.100 -0.097 0.000 1.296 89 Y CB -0.264 38.063 38.460 -0.222 0.000 1.045 89 Y HN 0.373 nan 8.280 nan 0.000 0.538 90 Y N 0.105 120.427 120.300 0.037 0.000 2.070 90 Y HA -0.185 4.367 4.550 0.003 0.000 0.280 90 Y C 1.726 177.648 175.900 0.037 0.000 1.148 90 Y CA 0.969 59.106 58.100 0.062 0.000 1.125 90 Y CB -0.545 37.982 38.460 0.111 0.000 0.975 90 Y HN -0.179 nan 8.280 nan 0.000 0.492 91 R N 0.513 121.131 120.500 0.196 0.000 2.502 91 R HA 0.117 4.459 4.340 0.003 0.000 0.292 91 R C 0.957 177.271 176.300 0.024 0.000 0.998 91 R CA 1.193 57.349 56.100 0.094 0.000 1.056 91 R CB -0.299 30.034 30.300 0.056 0.000 0.939 91 R HN 0.727 nan 8.270 nan 0.000 0.411 92 G N 2.005 110.820 108.800 0.025 0.000 2.213 92 G HA2 -0.271 3.691 3.960 0.003 0.000 0.226 92 G HA3 -0.271 3.691 3.960 0.003 0.000 0.226 92 G C -0.025 174.888 174.900 0.023 0.000 0.992 92 G CA 0.032 45.135 45.100 0.006 0.000 0.632 92 G HN 0.881 nan 8.290 nan 0.000 0.511 93 A N 0.389 123.227 122.820 0.030 0.000 2.363 93 A HA 0.773 5.095 4.320 0.003 0.000 0.270 93 A C 1.271 178.889 177.584 0.057 0.000 1.121 93 A CA 0.497 52.562 52.037 0.046 0.000 0.800 93 A CB 0.290 19.299 19.000 0.014 0.000 1.052 93 A HN 0.392 nan 8.150 nan 0.000 0.493 94 M N 2.039 121.687 119.600 0.080 0.000 2.510 94 M HA 0.147 4.629 4.480 0.003 0.000 0.256 94 M C 0.958 177.300 176.300 0.069 0.000 1.132 94 M CA 0.924 56.268 55.300 0.073 0.000 1.105 94 M CB 0.308 32.959 32.600 0.086 0.000 1.375 94 M HN 0.766 nan 8.290 nan 0.000 0.477 95 G N 0.990 109.834 108.800 0.074 0.000 2.731 95 G HA2 0.681 4.643 3.960 0.003 0.000 0.298 95 G HA3 0.681 4.643 3.960 0.003 0.000 0.298 95 G C -1.448 173.476 174.900 0.039 0.000 1.424 95 G CA -0.475 44.661 45.100 0.059 0.000 1.029 95 G HN 0.108 nan 8.290 nan 0.000 0.518 96 I N 2.150 122.727 120.570 0.012 0.000 2.478 96 I HA 0.385 4.557 4.170 0.003 0.000 0.287 96 I C -0.653 175.448 176.117 -0.026 0.000 1.042 96 I CA -0.700 60.585 61.300 -0.025 0.000 1.067 96 I CB 2.310 40.277 38.000 -0.055 0.000 1.233 96 I HN 0.237 nan 8.210 nan 0.000 0.431 97 I N 6.892 127.428 120.570 -0.057 0.000 2.330 97 I HA 0.299 4.470 4.170 0.003 0.000 0.289 97 I C -0.828 175.234 176.117 -0.091 0.000 1.001 97 I CA -0.667 60.580 61.300 -0.089 0.000 1.193 97 I CB 1.270 39.175 38.000 -0.158 0.000 1.345 97 I HN 0.275 nan 8.210 nan 0.000 0.461 98 L N 7.960 129.157 121.223 -0.042 0.000 2.272 98 L HA 0.466 4.808 4.340 0.003 0.000 0.289 98 L C -0.164 176.692 176.870 -0.023 0.000 1.032 98 L CA -0.325 54.489 54.840 -0.044 0.000 0.810 98 L CB 1.331 43.441 42.059 0.085 0.000 1.205 98 L HN 0.253 nan 8.230 nan 0.000 0.422 99 V N 3.868 123.724 119.914 -0.096 0.000 2.555 99 V HA 0.583 4.705 4.120 0.003 0.000 0.302 99 V C -0.559 175.564 176.094 0.047 0.000 1.038 99 V CA -0.741 61.517 62.300 -0.070 0.000 0.887 99 V CB 1.456 33.200 31.823 -0.131 0.000 0.991 99 V HN 0.670 nan 8.190 nan 0.000 0.434 100 Y N 0.570 120.901 120.300 0.052 0.000 2.665 100 Y HA 0.804 5.355 4.550 0.003 0.000 0.336 100 Y C -0.803 175.152 175.900 0.091 0.000 1.085 100 Y CA -1.529 56.641 58.100 0.116 0.000 1.096 100 Y CB 1.512 40.124 38.460 0.253 0.000 1.301 100 Y HN 0.494 nan 8.280 nan 0.000 0.493 101 D N 2.088 122.656 120.400 0.281 0.000 2.392 101 D HA 0.184 4.826 4.640 0.003 0.000 0.228 101 D C 0.978 177.416 176.300 0.230 0.000 1.074 101 D CA -0.596 53.485 54.000 0.135 0.000 0.838 101 D CB 1.109 41.987 40.800 0.131 0.000 1.067 101 D HN 0.795 nan 8.370 nan 0.000 0.511 102 I N 1.384 122.016 120.570 0.103 0.000 3.010 102 I HA -0.134 4.038 4.170 0.003 0.000 0.271 102 I C 1.174 177.341 176.117 0.084 0.000 1.293 102 I CA 1.126 62.508 61.300 0.136 0.000 1.452 102 I CB -0.514 37.513 38.000 0.043 0.000 1.082 102 I HN 0.251 nan 8.210 nan 0.000 0.484 103 T N -3.425 111.176 114.554 0.079 0.000 3.086 103 T HA 0.121 4.473 4.350 0.003 0.000 0.250 103 T C 0.490 175.241 174.700 0.086 0.000 1.074 103 T CA -0.194 61.944 62.100 0.063 0.000 0.988 103 T CB -0.085 68.813 68.868 0.050 0.000 0.988 103 T HN 0.367 nan 8.240 nan 0.000 0.530 104 D N 1.092 121.567 120.400 0.125 0.000 2.389 104 D HA 0.208 4.850 4.640 0.003 0.000 0.256 104 D C 0.697 177.100 176.300 0.172 0.000 1.239 104 D CA -0.296 53.787 54.000 0.139 0.000 0.925 104 D CB 1.787 42.677 40.800 0.151 0.000 1.145 104 D HN 0.299 nan 8.370 nan 0.000 0.542 105 E N 2.529 122.810 120.200 0.135 0.000 2.130 105 E HA -0.271 4.081 4.350 0.003 0.000 0.196 105 E C 1.652 178.364 176.600 0.188 0.000 0.998 105 E CA 1.123 57.616 56.400 0.155 0.000 0.806 105 E CB 0.350 30.114 29.700 0.106 0.000 0.738 105 E HN 0.161 nan 8.360 nan 0.000 0.459 106 R N 0.303 120.893 120.500 0.150 0.000 2.081 106 R HA -0.123 4.219 4.340 0.003 0.000 0.235 106 R C 2.361 178.765 176.300 0.173 0.000 1.131 106 R CA 2.326 58.508 56.100 0.136 0.000 0.960 106 R CB -1.214 29.156 30.300 0.117 0.000 0.856 106 R HN 0.373 nan 8.270 nan 0.000 0.436 107 T N -2.180 112.509 114.554 0.225 0.000 2.915 107 T HA -0.124 4.228 4.350 0.003 0.000 0.269 107 T C 1.760 176.643 174.700 0.305 0.000 1.071 107 T CA 1.104 63.374 62.100 0.285 0.000 1.132 107 T CB -0.484 68.565 68.868 0.301 0.000 0.878 107 T HN 0.239 nan 8.240 nan 0.000 0.479 108 F N 2.444 122.423 119.950 0.050 0.000 2.149 108 F HA 0.112 4.641 4.527 0.003 0.000 0.294 108 F C 2.394 178.113 175.800 -0.134 0.000 1.095 108 F CA 1.307 59.163 58.000 -0.240 0.000 1.276 108 F CB -0.762 37.996 39.000 -0.404 0.000 1.023 108 F HN 0.103 nan 8.300 nan 0.000 0.480 109 T N 0.814 115.291 114.554 -0.130 0.000 2.833 109 T HA -0.174 4.178 4.350 0.003 0.000 0.269 109 T C 1.577 176.203 174.700 -0.124 0.000 1.054 109 T CA 1.489 63.471 62.100 -0.197 0.000 1.135 109 T CB -0.384 68.463 68.868 -0.034 0.000 0.869 109 T HN 0.202 nan 8.240 nan 0.000 0.466 110 N N 1.063 119.771 118.700 0.013 0.000 2.512 110 N HA 0.056 4.798 4.740 0.003 0.000 0.183 110 N C 1.565 177.203 175.510 0.215 0.000 1.073 110 N CA 0.230 53.337 53.050 0.095 0.000 0.911 110 N CB -0.272 38.338 38.487 0.204 0.000 0.964 110 N HN 0.309 nan 8.380 nan 0.000 0.447 111 I N 1.375 122.034 120.570 0.149 0.000 2.264 111 I HA -0.247 3.925 4.170 0.003 0.000 0.248 111 I C 1.830 178.065 176.117 0.196 0.000 1.111 111 I CA 1.123 62.559 61.300 0.228 0.000 1.382 111 I CB -0.568 37.422 38.000 -0.016 0.000 1.060 111 I HN 0.169 nan 8.210 nan 0.000 0.418 112 K N 0.209 120.624 120.400 0.025 0.000 2.063 112 K HA -0.204 4.118 4.320 0.003 0.000 0.208 112 K C 2.063 178.752 176.600 0.149 0.000 1.048 112 K CA 1.074 57.397 56.287 0.059 0.000 0.928 112 K CB -0.113 32.361 32.500 -0.043 0.000 0.713 112 K HN 0.333 nan 8.250 nan 0.000 0.442 113 Q N -0.314 119.522 119.800 0.060 0.000 2.119 113 Q HA -0.136 4.206 4.340 0.003 0.000 0.201 113 Q C 1.909 177.920 176.000 0.018 0.000 0.972 113 Q CA 1.378 57.166 55.803 -0.024 0.000 0.847 113 Q CB -0.283 28.354 28.738 -0.169 0.000 0.903 113 Q HN 0.467 nan 8.270 nan 0.000 0.433 114 W N 0.010 121.395 121.300 0.141 0.000 2.358 114 W HA -0.195 4.467 4.660 0.003 0.000 0.303 114 W C 2.058 178.717 176.519 0.232 0.000 1.208 114 W CA 0.554 58.012 57.345 0.189 0.000 1.274 114 W CB -0.526 29.047 29.460 0.187 0.000 1.138 114 W HN 0.111 nan 8.180 nan 0.000 0.515 115 F N 2.023 122.149 119.950 0.294 0.000 2.095 115 F HA -0.302 4.227 4.527 0.003 0.000 0.298 115 F C 2.226 178.118 175.800 0.154 0.000 1.104 115 F CA 1.793 59.908 58.000 0.192 0.000 1.232 115 F CB -0.565 38.501 39.000 0.110 0.000 0.987 115 F HN -0.308 nan 8.300 nan 0.000 0.475 116 K N -0.351 120.105 120.400 0.094 0.000 2.009 116 K HA -0.136 4.186 4.320 0.003 0.000 0.210 116 K C 2.029 178.602 176.600 -0.044 0.000 1.049 116 K CA 1.974 58.234 56.287 -0.045 0.000 0.929 116 K CB -1.585 30.919 32.500 0.008 0.000 0.714 116 K HN 0.260 nan 8.250 nan 0.000 0.440 117 T N 2.099 116.688 114.554 0.059 0.000 2.699 117 T HA -0.108 4.244 4.350 0.003 0.000 0.268 117 T C 2.174 177.020 174.700 0.244 0.000 1.036 117 T CA 1.498 63.669 62.100 0.118 0.000 1.147 117 T CB -0.321 68.634 68.868 0.145 0.000 0.862 117 T HN -0.050 nan 8.240 nan 0.000 0.446 118 V N 2.516 122.628 119.914 0.330 0.000 2.343 118 V HA -0.168 3.954 4.120 0.003 0.000 0.247 118 V C 2.368 178.528 176.094 0.110 0.000 1.051 118 V CA 1.490 64.015 62.300 0.375 0.000 1.036 118 V CB -0.575 31.367 31.823 0.198 0.000 0.654 118 V HN 0.485 nan 8.190 nan 0.000 0.451 119 N N 0.304 118.924 118.700 -0.133 0.000 2.289 119 N HA -0.154 4.588 4.740 0.003 0.000 0.184 119 N C 1.717 177.138 175.510 -0.148 0.000 1.016 119 N CA 1.216 54.153 53.050 -0.189 0.000 0.872 119 N CB -0.176 38.121 38.487 -0.317 0.000 0.973 119 N HN 0.649 nan 8.380 nan 0.000 0.433 120 E N -0.660 119.417 120.200 -0.206 0.000 2.299 120 E HA -0.025 4.327 4.350 0.003 0.000 0.193 120 E C 0.804 177.071 176.600 -0.554 0.000 0.998 120 E CA 0.651 56.805 56.400 -0.409 0.000 0.851 120 E CB 0.143 29.495 29.700 -0.581 0.000 0.795 120 E HN 0.529 nan 8.360 nan 0.000 0.492 121 H N -1.083 117.999 119.070 0.019 0.000 3.205 121 H HA 0.348 4.906 4.556 0.003 0.000 0.252 121 H C 0.662 176.073 175.328 0.139 0.000 1.015 121 H CA 0.273 56.354 56.048 0.055 0.000 1.192 121 H CB 0.473 30.216 29.762 -0.032 0.000 1.474 121 H HN 0.029 nan 8.280 nan 0.000 0.484 122 A N 1.468 124.442 122.820 0.257 0.000 2.296 122 A HA 0.206 4.528 4.320 0.003 0.000 0.264 122 A C 0.594 178.227 177.584 0.082 0.000 1.097 122 A CA -0.379 51.758 52.037 0.168 0.000 0.811 122 A CB 0.404 19.479 19.000 0.124 0.000 1.072 122 A HN 0.371 nan 8.150 nan 0.000 0.495 123 N N -0.543 118.194 118.700 0.062 0.000 2.285 123 N HA 0.071 4.813 4.740 0.003 0.000 0.262 123 N C -0.186 175.342 175.510 0.029 0.000 1.299 123 N CA -0.347 52.726 53.050 0.039 0.000 0.930 123 N CB 0.310 38.819 38.487 0.037 0.000 1.157 123 N HN 0.663 nan 8.380 nan 0.000 0.532 124 D N 0.589 121.003 120.400 0.023 0.000 2.201 124 D HA -0.060 4.582 4.640 0.003 0.000 0.209 124 D C 0.741 177.058 176.300 0.029 0.000 0.961 124 D CA 1.188 55.200 54.000 0.020 0.000 0.861 124 D CB -0.140 40.670 40.800 0.016 0.000 0.997 124 D HN 0.434 nan 8.370 nan 0.000 0.486 125 E N 0.884 121.102 120.200 0.031 0.000 2.512 125 E HA 0.174 4.526 4.350 0.003 0.000 0.195 125 E C 0.074 176.698 176.600 0.041 0.000 1.083 125 E CA -0.173 56.248 56.400 0.035 0.000 0.873 125 E CB 0.007 29.726 29.700 0.032 0.000 0.897 125 E HN 0.153 nan 8.360 nan 0.000 0.514 126 A N 1.146 123.991 122.820 0.042 0.000 2.488 126 A HA 0.153 4.475 4.320 0.003 0.000 0.249 126 A C 0.181 177.796 177.584 0.052 0.000 1.083 126 A CA -0.235 51.829 52.037 0.046 0.000 0.768 126 A CB 0.215 19.241 19.000 0.043 0.000 1.017 126 A HN 0.051 nan 8.150 nan 0.000 0.496 127 Q N 2.071 121.902 119.800 0.052 0.000 2.296 127 Q HA 0.542 4.884 4.340 0.003 0.000 0.257 127 Q C -1.124 174.910 176.000 0.055 0.000 0.942 127 Q CA -0.061 55.775 55.803 0.054 0.000 0.939 127 Q CB 0.654 29.420 28.738 0.047 0.000 1.198 127 Q HN 0.578 nan 8.270 nan 0.000 0.429 128 L N 3.719 124.988 121.223 0.076 0.000 2.387 128 L HA 0.689 5.031 4.340 0.003 0.000 0.266 128 L C -0.978 175.930 176.870 0.063 0.000 1.059 128 L CA -0.701 54.191 54.840 0.086 0.000 0.801 128 L CB 1.426 43.583 42.059 0.164 0.000 1.223 128 L HN 0.747 nan 8.230 nan 0.000 0.456 129 L N 1.507 122.759 121.223 0.049 0.000 2.565 129 L HA 0.545 4.887 4.340 0.003 0.000 0.261 129 L C -1.842 175.053 176.870 0.041 0.000 0.932 129 L CA -0.374 54.478 54.840 0.021 0.000 0.878 129 L CB 1.749 43.772 42.059 -0.059 0.000 1.333 129 L HN 0.408 nan 8.230 nan 0.000 0.409 130 L N 5.645 126.935 121.223 0.112 0.000 2.295 130 L HA 0.813 5.154 4.340 0.003 0.000 0.285 130 L C -1.183 175.763 176.870 0.127 0.000 1.035 130 L CA -0.155 54.812 54.840 0.212 0.000 0.806 130 L CB 1.650 43.940 42.059 0.384 0.000 1.214 130 L HN 0.435 nan 8.230 nan 0.000 0.426 131 V N 4.446 124.371 119.914 0.018 0.000 2.444 131 V HA 0.627 4.749 4.120 0.003 0.000 0.294 131 V C 0.451 176.295 176.094 -0.418 0.000 1.022 131 V CA -0.501 61.662 62.300 -0.229 0.000 0.850 131 V CB 1.493 33.150 31.823 -0.278 0.000 0.992 131 V HN 0.896 nan 8.190 nan 0.000 0.426 132 G N 2.809 111.278 108.800 -0.552 0.000 2.404 132 G HA2 0.423 4.385 3.960 0.003 0.000 0.316 132 G HA3 0.423 4.385 3.960 0.003 0.000 0.316 132 G C -0.439 174.152 174.900 -0.515 0.000 1.074 132 G CA -0.325 44.210 45.100 -0.941 0.000 0.989 132 G HN 0.630 nan 8.290 nan 0.000 0.430 133 N N 1.277 119.708 118.700 -0.448 0.000 2.489 133 N HA 0.362 5.104 4.740 0.003 0.000 0.284 133 N C 0.458 175.865 175.510 -0.172 0.000 1.158 133 N CA -0.525 52.371 53.050 -0.258 0.000 0.965 133 N CB 0.601 38.968 38.487 -0.200 0.000 1.195 133 N HN 0.510 nan 8.380 nan 0.000 0.506 134 K N -0.425 119.893 120.400 -0.137 0.000 3.294 134 K HA -0.131 4.191 4.320 0.003 0.000 0.277 134 K C 0.247 176.792 176.600 -0.091 0.000 1.235 134 K CA 0.736 56.965 56.287 -0.098 0.000 0.818 134 K CB -2.326 30.143 32.500 -0.052 0.000 1.371 134 K HN 0.663 nan 8.250 nan 0.000 0.520 135 S N 0.107 115.740 115.700 -0.112 0.000 2.537 135 S HA -0.153 4.319 4.470 0.003 0.000 0.240 135 S C 1.341 175.895 174.600 -0.076 0.000 0.981 135 S CA 1.224 59.370 58.200 -0.089 0.000 0.948 135 S CB -0.174 62.964 63.200 -0.103 0.000 0.759 135 S HN 0.515 nan 8.310 nan 0.000 0.531 136 D N 0.110 120.457 120.400 -0.089 0.000 2.347 136 D HA -0.024 4.618 4.640 0.003 0.000 0.213 136 D C 0.355 176.622 176.300 -0.054 0.000 0.985 136 D CA 0.152 54.103 54.000 -0.082 0.000 0.879 136 D CB -0.131 40.600 40.800 -0.115 0.000 0.919 136 D HN 0.318 nan 8.370 nan 0.000 0.526 137 M N 1.581 121.156 119.600 -0.042 0.000 2.146 137 M HA 0.151 4.633 4.480 0.003 0.000 0.357 137 M C 0.999 177.291 176.300 -0.013 0.000 1.261 137 M CA -0.065 55.223 55.300 -0.020 0.000 1.106 137 M CB 1.270 33.866 32.600 -0.007 0.000 1.612 137 M HN -0.050 nan 8.290 nan 0.000 0.470 138 E N 0.933 121.128 120.200 -0.008 0.000 2.347 138 E HA -0.100 4.252 4.350 0.003 0.000 0.196 138 E C 1.060 177.661 176.600 0.001 0.000 1.008 138 E CA 1.225 57.622 56.400 -0.005 0.000 0.852 138 E CB -0.017 29.681 29.700 -0.003 0.000 0.783 138 E HN 0.782 nan 8.360 nan 0.000 0.505 139 T N -0.462 114.096 114.554 0.006 0.000 3.252 139 T HA -0.000 4.351 4.350 0.003 0.000 0.250 139 T C 0.834 175.543 174.700 0.014 0.000 1.123 139 T CA -0.375 61.732 62.100 0.013 0.000 1.006 139 T CB -0.183 68.698 68.868 0.022 0.000 0.992 139 T HN 0.018 nan 8.240 nan 0.000 0.547 140 R N 0.730 121.234 120.500 0.006 0.000 2.619 140 R HA 0.087 4.429 4.340 0.003 0.000 0.268 140 R C 0.012 176.314 176.300 0.003 0.000 0.990 140 R CA 0.322 56.425 56.100 0.005 0.000 1.092 140 R CB 0.357 30.655 30.300 -0.004 0.000 0.935 140 R HN 0.169 nan 8.270 nan 0.000 0.415 141 V N 4.116 124.032 119.914 0.003 0.000 3.497 141 V HA 0.088 4.210 4.120 0.003 0.000 0.272 141 V C -0.419 175.648 176.094 -0.044 0.000 1.474 141 V CA -0.036 62.260 62.300 -0.006 0.000 1.025 141 V CB 1.383 33.216 31.823 0.016 0.000 0.820 141 V HN 0.495 nan 8.190 nan 0.000 0.437 142 V N 2.205 122.076 119.914 -0.071 0.000 2.370 142 V HA 0.434 4.556 4.120 0.003 0.000 0.283 142 V C 0.578 176.587 176.094 -0.141 0.000 1.023 142 V CA -0.330 61.846 62.300 -0.206 0.000 0.857 142 V CB 1.453 33.064 31.823 -0.353 0.000 0.985 142 V HN 0.545 nan 8.190 nan 0.000 0.443 143 T N 2.382 116.846 114.554 -0.150 0.000 2.849 143 T HA 0.498 4.850 4.350 0.003 0.000 0.284 143 T C 1.397 176.062 174.700 -0.057 0.000 1.004 143 T CA 0.132 62.186 62.100 -0.077 0.000 1.021 143 T CB 1.650 70.481 68.868 -0.062 0.000 1.013 143 T HN 0.740 nan 8.240 nan 0.000 0.527 144 A N 1.287 124.117 122.820 0.017 0.000 1.902 144 A HA -0.078 4.244 4.320 0.003 0.000 0.217 144 A C 2.001 179.589 177.584 0.007 0.000 1.181 144 A CA 1.685 53.786 52.037 0.106 0.000 0.623 144 A CB -1.012 18.064 19.000 0.127 0.000 0.818 144 A HN 0.902 nan 8.150 nan 0.000 0.443 145 D N -0.413 119.970 120.400 -0.028 0.000 2.144 145 D HA -0.153 4.489 4.640 0.003 0.000 0.199 145 D C 2.136 178.367 176.300 -0.115 0.000 0.984 145 D CA 1.396 55.360 54.000 -0.059 0.000 0.834 145 D CB -0.421 40.357 40.800 -0.036 0.000 0.955 145 D HN 0.631 nan 8.370 nan 0.000 0.465 146 Q N -0.065 119.654 119.800 -0.136 0.000 2.084 146 Q HA -0.062 4.280 4.340 0.003 0.000 0.202 146 Q C 2.281 178.187 176.000 -0.156 0.000 0.978 146 Q CA 1.381 57.099 55.803 -0.143 0.000 0.844 146 Q CB -0.256 28.324 28.738 -0.263 0.000 0.898 146 Q HN 0.312 nan 8.270 nan 0.000 0.426 147 G N 0.655 109.251 108.800 -0.340 0.000 2.408 147 G HA2 -0.246 3.716 3.960 0.003 0.000 0.217 147 G HA3 -0.246 3.716 3.960 0.003 0.000 0.217 147 G C 1.043 175.329 174.900 -1.023 0.000 1.150 147 G CA 0.577 45.346 45.100 -0.551 0.000 0.776 147 G HN 0.307 nan 8.290 nan 0.000 0.542 148 E N 0.464 120.149 120.200 -0.859 0.000 2.077 148 E HA -0.015 4.337 4.350 0.003 0.000 0.193 148 E C 2.908 179.345 176.600 -0.271 0.000 0.989 148 E CA 0.772 56.857 56.400 -0.525 0.000 0.800 148 E CB -0.151 29.440 29.700 -0.182 0.000 0.746 148 E HN 0.401 nan 8.360 nan 0.000 0.452 149 A N 1.138 123.844 122.820 -0.190 0.000 1.902 149 A HA -0.170 4.152 4.320 0.003 0.000 0.217 149 A C 2.160 179.678 177.584 -0.110 0.000 1.181 149 A CA 1.076 53.049 52.037 -0.107 0.000 0.623 149 A CB -0.543 18.420 19.000 -0.062 0.000 0.818 149 A HN 0.239 nan 8.150 nan 0.000 0.443 150 L N -0.184 120.977 121.223 -0.104 0.000 2.046 150 L HA -0.049 4.293 4.340 0.003 0.000 0.208 150 L C 2.633 179.402 176.870 -0.169 0.000 1.077 150 L CA 2.173 56.930 54.840 -0.140 0.000 0.747 150 L CB -0.848 41.123 42.059 -0.148 0.000 0.896 150 L HN 0.342 nan 8.230 nan 0.000 0.432 151 A N -0.441 122.277 122.820 -0.170 0.000 1.902 151 A HA -0.237 4.085 4.320 0.003 0.000 0.217 151 A C 2.294 179.826 177.584 -0.087 0.000 1.181 151 A CA 2.013 53.990 52.037 -0.100 0.000 0.623 151 A CB -0.518 18.459 19.000 -0.039 0.000 0.818 151 A HN 0.541 nan 8.150 nan 0.000 0.443 152 K N -0.574 119.775 120.400 -0.086 0.000 2.097 152 K HA -0.163 4.159 4.320 0.003 0.000 0.206 152 K C 2.073 178.629 176.600 -0.074 0.000 1.049 152 K CA 1.398 57.650 56.287 -0.058 0.000 0.933 152 K CB -0.124 32.347 32.500 -0.048 0.000 0.717 152 K HN 0.716 nan 8.250 nan 0.000 0.442 153 E N 1.194 121.331 120.200 -0.105 0.000 2.150 153 E HA -0.129 4.222 4.350 0.003 0.000 0.193 153 E C 1.792 178.289 176.600 -0.171 0.000 0.985 153 E CA 0.649 56.979 56.400 -0.117 0.000 0.814 153 E CB 0.134 29.758 29.700 -0.126 0.000 0.752 153 E HN 0.245 nan 8.360 nan 0.000 0.466 154 L N -0.807 120.255 121.223 -0.269 0.000 2.341 154 L HA 0.177 4.519 4.340 0.003 0.000 0.214 154 L C 1.480 178.210 176.870 -0.233 0.000 1.115 154 L CA 0.514 55.056 54.840 -0.495 0.000 0.820 154 L CB 0.109 41.691 42.059 -0.795 0.000 0.944 154 L HN 0.387 nan 8.230 nan 0.000 0.452 155 G N 1.609 110.346 108.800 -0.104 0.000 2.149 155 G HA2 -0.249 3.713 3.960 0.003 0.000 0.235 155 G HA3 -0.249 3.713 3.960 0.003 0.000 0.235 155 G C 0.102 175.020 174.900 0.030 0.000 1.018 155 G CA 0.402 45.498 45.100 -0.007 0.000 0.728 155 G HN 0.444 nan 8.290 nan 0.000 0.508 156 I N -2.900 117.678 120.570 0.014 0.000 2.892 156 I HA 0.826 4.998 4.170 0.003 0.000 0.306 156 I C -2.159 174.006 176.117 0.079 0.000 1.078 156 I CA -3.184 58.153 61.300 0.062 0.000 1.032 156 I CB 2.125 40.178 38.000 0.089 0.000 1.229 156 I HN -0.097 nan 8.210 nan 0.000 0.435 157 P HA 0.192 nan 4.420 nan 0.000 0.271 157 P C -1.322 176.091 177.300 0.188 0.000 1.233 157 P CA 0.282 63.445 63.100 0.106 0.000 0.789 157 P CB 0.714 32.447 31.700 0.056 0.000 0.951 158 F N 1.561 121.512 119.950 0.000 0.000 2.599 158 F HA 0.747 5.275 4.527 0.003 0.000 0.311 158 F C -1.215 174.572 175.800 -0.021 0.000 1.076 158 F CA -1.153 56.851 58.000 0.007 0.000 0.937 158 F CB 1.532 40.554 39.000 0.037 0.000 1.282 158 F HN 0.270 nan 8.300 nan 0.000 0.460 159 I N 3.336 123.216 120.570 -1.150 0.000 2.785 159 I HA 0.265 4.437 4.170 0.003 0.000 0.293 159 I C -1.728 173.765 176.117 -1.040 0.000 1.446 159 I CA -0.328 60.417 61.300 -0.925 0.000 1.028 159 I CB 2.126 39.859 38.000 -0.445 0.000 1.349 159 I HN 0.666 nan 8.210 nan 0.000 0.438 160 E N 4.090 123.861 120.200 -0.715 0.000 2.214 160 E HA 0.615 4.967 4.350 0.003 0.000 0.274 160 E C -1.058 175.347 176.600 -0.324 0.000 0.977 160 E CA -0.507 55.614 56.400 -0.465 0.000 0.827 160 E CB 2.093 31.636 29.700 -0.263 0.000 1.130 160 E HN 0.615 nan 8.360 nan 0.000 0.394 161 S N 0.620 116.151 115.700 -0.281 0.000 2.685 161 S HA 0.637 5.109 4.470 0.003 0.000 0.282 161 S C -0.860 173.627 174.600 -0.189 0.000 1.159 161 S CA -0.861 57.203 58.200 -0.227 0.000 0.833 161 S CB 1.974 65.029 63.200 -0.242 0.000 1.151 161 S HN 0.257 nan 8.310 nan 0.000 0.485 162 S N -0.485 115.112 115.700 -0.172 0.000 2.737 162 S HA 0.600 5.072 4.470 0.003 0.000 0.269 162 S C 0.528 175.011 174.600 -0.195 0.000 1.150 162 S CA -0.101 57.991 58.200 -0.179 0.000 1.077 162 S CB 0.665 63.759 63.200 -0.176 0.000 1.075 162 S HN 1.332 nan 8.310 nan 0.000 0.476 163 A N 4.607 127.318 122.820 -0.182 0.000 2.015 163 A HA 0.008 4.329 4.320 0.003 0.000 0.219 163 A C 1.953 179.292 177.584 -0.409 0.000 1.163 163 A CA 1.499 53.447 52.037 -0.147 0.000 0.646 163 A CB -0.306 18.707 19.000 0.022 0.000 0.806 163 A HN 0.773 nan 8.150 nan 0.000 0.448 164 K N -0.398 119.548 120.400 -0.756 0.000 1.991 164 K HA -0.099 4.223 4.320 0.003 0.000 0.207 164 K C 0.913 177.161 176.600 -0.586 0.000 1.045 164 K CA 1.507 57.027 56.287 -1.277 0.000 0.937 164 K CB -0.126 31.697 32.500 -1.128 0.000 0.720 164 K HN 0.360 nan 8.250 nan 0.000 0.438 165 N N 1.414 119.901 118.700 -0.356 0.000 2.398 165 N HA -0.044 4.697 4.740 0.003 0.000 0.188 165 N C -0.885 174.529 175.510 -0.160 0.000 1.122 165 N CA 0.658 53.582 53.050 -0.211 0.000 0.866 165 N CB 0.065 38.457 38.487 -0.159 0.000 0.970 165 N HN 0.290 nan 8.380 nan 0.000 0.462 166 D N 0.823 121.118 120.400 -0.174 0.000 2.737 166 D HA -0.174 4.468 4.640 0.003 0.000 0.238 166 D C -1.562 174.678 176.300 -0.101 0.000 1.157 166 D CA 0.610 54.542 54.000 -0.113 0.000 0.694 166 D CB -0.865 39.889 40.800 -0.077 0.000 1.021 166 D HN 0.100 nan 8.370 nan 0.000 0.420 167 D N 1.460 121.789 120.400 -0.119 0.000 2.308 167 D HA 0.310 4.951 4.640 0.003 0.000 0.242 167 D C 0.961 177.182 176.300 -0.132 0.000 1.059 167 D CA -0.533 53.399 54.000 -0.113 0.000 0.830 167 D CB 0.951 41.684 40.800 -0.113 0.000 1.161 167 D HN 0.204 nan 8.370 nan 0.000 0.494 168 N N 0.799 119.421 118.700 -0.129 0.000 2.753 168 N HA -0.166 4.576 4.740 0.003 0.000 0.251 168 N C 1.182 176.576 175.510 -0.194 0.000 1.097 168 N CA 0.523 53.476 53.050 -0.163 0.000 0.786 168 N CB -1.059 37.314 38.487 -0.190 0.000 1.137 168 N HN 0.251 nan 8.380 nan 0.000 0.566 169 V N 0.410 120.236 119.914 -0.147 0.000 2.270 169 V HA -0.174 3.948 4.120 0.003 0.000 0.245 169 V C 2.089 178.097 176.094 -0.145 0.000 1.043 169 V CA 1.921 64.154 62.300 -0.112 0.000 1.014 169 V CB -0.230 31.591 31.823 -0.004 0.000 0.645 169 V HN 0.358 nan 8.190 nan 0.000 0.447 170 N N 0.215 118.819 118.700 -0.160 0.000 2.166 170 N HA -0.167 4.575 4.740 0.003 0.000 0.186 170 N C 1.842 177.001 175.510 -0.586 0.000 1.019 170 N CA 1.335 54.148 53.050 -0.396 0.000 0.856 170 N CB -0.301 37.880 38.487 -0.510 0.000 0.993 170 N HN 0.529 nan 8.380 nan 0.000 0.426 171 E N 0.964 120.956 120.200 -0.348 0.000 2.130 171 E HA -0.089 4.263 4.350 0.003 0.000 0.196 171 E C 2.017 178.468 176.600 -0.248 0.000 0.998 171 E CA 0.533 56.806 56.400 -0.212 0.000 0.806 171 E CB -0.252 29.359 29.700 -0.149 0.000 0.738 171 E HN 0.381 nan 8.360 nan 0.000 0.459 172 I N -0.233 120.100 120.570 -0.395 0.000 2.118 172 I HA -0.310 3.862 4.170 0.003 0.000 0.241 172 I C 1.738 177.485 176.117 -0.617 0.000 1.070 172 I CA 1.345 62.305 61.300 -0.566 0.000 1.327 172 I CB -0.233 37.249 38.000 -0.863 0.000 1.034 172 I HN 0.093 nan 8.210 nan 0.000 0.405 173 F N -0.507 119.175 119.950 -0.446 0.000 2.206 173 F HA -0.135 4.394 4.527 0.003 0.000 0.298 173 F C 2.205 178.010 175.800 0.009 0.000 1.090 173 F CA 0.963 58.738 58.000 -0.374 0.000 1.323 173 F CB -0.721 37.692 39.000 -0.978 0.000 1.028 173 F HN -0.061 nan 8.300 nan 0.000 0.492 174 F N 0.880 120.836 119.950 0.010 0.000 2.102 174 F HA -0.182 4.348 4.527 0.004 0.000 0.298 174 F C 2.879 178.681 175.800 0.004 0.000 1.105 174 F CA 1.621 59.650 58.000 0.049 0.000 1.239 174 F CB -1.907 37.128 39.000 0.058 0.000 0.991 174 F HN 0.077 nan 8.300 nan 0.000 0.474 175 T N -1.004 113.645 114.554 0.157 0.000 2.746 175 T HA -0.193 4.159 4.350 0.003 0.000 0.267 175 T C 2.074 176.795 174.700 0.035 0.000 1.039 175 T CA 1.224 63.361 62.100 0.062 0.000 1.142 175 T CB -0.987 67.878 68.868 -0.004 0.000 0.866 175 T HN 0.157 nan 8.240 nan 0.000 0.444 176 L N 1.861 123.085 121.223 0.003 0.000 2.046 176 L HA 0.216 4.558 4.340 0.003 0.000 0.208 176 L C 2.861 179.764 176.870 0.055 0.000 1.077 176 L CA 1.788 56.630 54.840 0.005 0.000 0.747 176 L CB -1.256 40.778 42.059 -0.041 0.000 0.896 176 L HN 0.379 nan 8.230 nan 0.000 0.432 177 A N -0.530 122.348 122.820 0.097 0.000 1.877 177 A HA -0.237 4.085 4.320 0.003 0.000 0.216 177 A C 2.315 179.938 177.584 0.066 0.000 1.186 177 A CA 1.989 54.087 52.037 0.102 0.000 0.620 177 A CB -0.527 18.557 19.000 0.141 0.000 0.822 177 A HN 0.499 nan 8.150 nan 0.000 0.443 178 K N -0.279 120.157 120.400 0.059 0.000 2.063 178 K HA -0.091 4.231 4.320 0.003 0.000 0.208 178 K C 1.875 178.495 176.600 0.034 0.000 1.048 178 K CA 1.490 57.799 56.287 0.036 0.000 0.928 178 K CB -0.434 32.087 32.500 0.034 0.000 0.713 178 K HN 0.471 nan 8.250 nan 0.000 0.442 179 L N 0.706 121.951 121.223 0.037 0.000 2.017 179 L HA -0.194 4.148 4.340 0.003 0.000 0.208 179 L C 2.398 179.291 176.870 0.037 0.000 1.073 179 L CA 1.241 56.101 54.840 0.034 0.000 0.745 179 L CB -0.468 41.610 42.059 0.031 0.000 0.894 179 L HN 0.189 nan 8.230 nan 0.000 0.432 180 I N -0.540 120.057 120.570 0.044 0.000 2.226 180 I HA -0.302 3.870 4.170 0.003 0.000 0.245 180 I C 2.692 178.834 176.117 0.042 0.000 1.100 180 I CA 1.077 62.405 61.300 0.047 0.000 1.374 180 I CB -0.211 37.824 38.000 0.059 0.000 1.057 180 I HN 0.309 nan 8.210 nan 0.000 0.413 181 Q N 1.338 121.161 119.800 0.039 0.000 2.084 181 Q HA -0.223 4.119 4.340 0.003 0.000 0.202 181 Q C 1.940 177.955 176.000 0.025 0.000 0.978 181 Q CA 1.750 57.572 55.803 0.031 0.000 0.844 181 Q CB -0.150 28.603 28.738 0.024 0.000 0.898 181 Q HN 0.433 nan 8.270 nan 0.000 0.426 182 E N -0.414 119.800 120.200 0.024 0.000 2.118 182 E HA -0.194 4.158 4.350 0.003 0.000 0.195 182 E C 1.845 178.459 176.600 0.023 0.000 0.992 182 E CA 0.886 57.299 56.400 0.021 0.000 0.804 182 E CB 0.019 29.732 29.700 0.022 0.000 0.741 182 E HN 0.110 nan 8.360 nan 0.000 0.458 183 K N 0.736 121.152 120.400 0.027 0.000 2.057 183 K HA -0.116 4.206 4.320 0.003 0.000 0.206 183 K C 1.911 178.527 176.600 0.026 0.000 1.050 183 K CA 0.688 56.992 56.287 0.028 0.000 0.935 183 K CB -0.143 32.377 32.500 0.033 0.000 0.715 183 K HN 0.142 nan 8.250 nan 0.000 0.439 184 I N 1.505 122.092 120.570 0.028 0.000 2.530 184 I HA -0.221 3.951 4.170 0.003 0.000 0.257 184 I C -0.061 176.069 176.117 0.021 0.000 1.179 184 I CA 1.154 62.470 61.300 0.026 0.000 1.440 184 I CB -1.005 37.011 38.000 0.028 0.000 1.087 184 I HN -0.001 nan 8.210 nan 0.000 0.440 185 D N 1.630 122.041 120.400 0.019 0.000 2.639 185 D HA 0.318 4.960 4.640 0.003 0.000 0.233 185 D C 0.073 176.383 176.300 0.016 0.000 1.161 185 D CA 0.087 54.097 54.000 0.016 0.000 1.003 185 D CB 0.306 41.114 40.800 0.014 0.000 1.034 185 D HN 0.288 nan 8.370 nan 0.000 0.514 186 S N 0.000 115.710 115.700 0.016 0.000 2.498 186 S HA 0.000 4.472 4.470 0.003 0.000 0.327 186 S CA 0.000 58.209 58.200 0.016 0.000 1.107 186 S CB 0.000 63.210 63.200 0.017 0.000 0.593 186 S HN 0.000 nan 8.310 nan 0.000 0.517