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 2gct_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 17 V N 6.006 125.920 119.914 0.000 0.000 2.383 17 V HA 0.401 4.522 4.120 0.003 0.000 0.275 17 V C 0.461 176.557 176.094 0.003 0.000 1.036 17 V CA -0.167 62.140 62.300 0.012 0.000 0.889 17 V CB 1.026 32.864 31.823 0.026 0.000 0.985 17 V HN 0.947 nan 8.190 nan 0.000 0.459 18 N N 2.847 121.550 118.700 0.005 0.000 2.869 18 N HA -0.131 4.611 4.740 0.003 0.000 0.249 18 N C 0.446 175.955 175.510 -0.002 0.000 1.104 18 N CA 1.144 54.196 53.050 0.004 0.000 0.760 18 N CB -1.044 37.447 38.487 0.006 0.000 1.108 18 N HN 0.910 nan 8.380 nan 0.000 0.555 19 G N -0.143 108.652 108.800 -0.010 0.000 2.630 19 G HA2 0.607 4.569 3.960 0.003 0.000 0.223 19 G HA3 0.607 4.569 3.960 0.003 0.000 0.223 19 G C -0.107 174.791 174.900 -0.003 0.000 1.434 19 G CA 0.127 45.218 45.100 -0.015 0.000 1.057 19 G HN 0.397 nan 8.290 nan 0.000 0.570 20 E N -1.575 118.625 120.200 0.001 0.000 2.413 20 E HA 0.403 4.755 4.350 0.003 0.000 0.277 20 E C -1.064 175.555 176.600 0.031 0.000 0.958 20 E CA -0.841 55.571 56.400 0.020 0.000 0.779 20 E CB 1.770 31.491 29.700 0.034 0.000 1.278 20 E HN 0.396 nan 8.360 nan 0.000 0.456 21 E N 0.529 120.760 120.200 0.053 0.000 2.392 21 E HA 0.309 4.661 4.350 0.003 0.000 0.264 21 E C -0.770 175.917 176.600 0.145 0.000 1.024 21 E CA -0.101 56.361 56.400 0.104 0.000 0.903 21 E CB 0.782 30.573 29.700 0.153 0.000 0.963 21 E HN 0.539 nan 8.360 nan 0.000 0.432 22 A N 3.217 126.174 122.820 0.229 0.000 2.279 22 A HA 0.353 4.675 4.320 0.003 0.000 0.303 22 A C -0.537 177.104 177.584 0.094 0.000 1.108 22 A CA -0.699 51.466 52.037 0.213 0.000 0.830 22 A CB 1.079 20.279 19.000 0.333 0.000 1.106 22 A HN 0.467 nan 8.150 nan 0.000 0.493 23 V N 3.008 122.868 119.914 -0.090 0.000 2.521 23 V HA 0.171 4.293 4.120 0.003 0.000 0.286 23 V C -1.986 173.881 176.094 -0.377 0.000 1.034 23 V CA -0.892 61.261 62.300 -0.246 0.000 1.045 23 V CB 0.517 32.189 31.823 -0.252 0.000 0.974 23 V HN 0.742 nan 8.190 nan 0.000 0.480 24 P HA 0.116 nan 4.420 nan 0.000 0.262 24 P C 0.967 178.041 177.300 -0.376 0.000 1.182 24 P CA 1.260 63.878 63.100 -0.803 0.000 0.761 24 P CB 0.396 31.466 31.700 -1.050 0.000 0.795 25 G N 2.821 111.494 108.800 -0.210 0.000 2.168 25 G HA2 -0.323 3.639 3.960 0.003 0.000 0.263 25 G HA3 -0.323 3.639 3.960 0.003 0.000 0.263 25 G C 0.994 175.722 174.900 -0.287 0.000 0.977 25 G CA 0.611 45.605 45.100 -0.176 0.000 0.659 25 G HN 0.607 nan 8.290 nan 0.000 0.533 26 S N -1.947 113.513 115.700 -0.400 0.000 2.561 26 S HA 0.171 4.642 4.470 0.003 0.000 0.225 26 S C 0.640 174.704 174.600 -0.893 0.000 0.977 26 S CA 0.543 58.350 58.200 -0.655 0.000 0.926 26 S CB -0.188 62.529 63.200 -0.806 0.000 0.769 26 S HN 0.620 nan 8.310 nan 0.000 0.533 27 W N 2.287 123.282 121.300 -0.508 0.000 2.148 27 W HA 0.418 5.079 4.660 0.002 0.000 0.288 27 W C -2.181 173.740 176.519 -0.997 0.000 0.920 27 W CA -2.141 54.640 57.345 -0.941 0.000 1.904 27 W CB 1.197 30.275 29.460 -0.636 0.000 2.083 27 W HN 0.075 nan 8.180 nan 0.000 0.398 28 P HA -0.179 nan 4.420 nan 0.000 0.228 28 P C 0.803 177.957 177.300 -0.243 0.000 1.151 28 P CA 1.393 64.257 63.100 -0.394 0.000 0.770 28 P CB -0.001 31.529 31.700 -0.284 0.000 0.786 29 W N -0.157 121.170 121.300 0.044 0.000 3.197 29 W HA 0.345 5.006 4.660 0.002 0.000 0.274 29 W C 0.678 177.241 176.519 0.073 0.000 1.297 29 W CA -0.551 56.812 57.345 0.029 0.000 1.662 29 W CB -1.397 28.078 29.460 0.024 0.000 1.106 29 W HN -0.117 nan 8.180 nan 0.000 0.663 30 Q N 2.924 122.710 119.800 -0.023 0.000 2.296 30 Q HA 0.358 4.699 4.340 0.003 0.000 0.262 30 Q C -0.186 175.933 176.000 0.198 0.000 0.981 30 Q CA -0.325 55.546 55.803 0.113 0.000 0.905 30 Q CB 1.232 29.947 28.738 -0.038 0.000 1.186 30 Q HN 0.226 nan 8.270 nan 0.000 0.399 31 V N 0.584 120.632 119.914 0.224 0.000 3.113 31 V HA 0.852 4.973 4.120 0.003 0.000 0.316 31 V C -0.698 175.517 176.094 0.202 0.000 1.125 31 V CA -0.840 61.578 62.300 0.196 0.000 1.026 31 V CB 2.021 33.924 31.823 0.134 0.000 1.080 31 V HN 0.703 nan 8.190 nan 0.000 0.444 32 S N 1.143 116.878 115.700 0.060 0.000 2.500 32 S HA 0.765 5.236 4.470 0.003 0.000 0.301 32 S C -0.870 173.659 174.600 -0.118 0.000 1.092 32 S CA -0.720 57.444 58.200 -0.060 0.000 1.030 32 S CB 0.966 63.981 63.200 -0.307 0.000 1.031 32 S HN 0.763 nan 8.310 nan 0.000 0.483 33 L N 5.023 126.078 121.223 -0.279 0.000 2.264 33 L HA 0.537 4.879 4.340 0.003 0.000 0.289 33 L C 0.073 176.628 176.870 -0.526 0.000 1.044 33 L CA -0.464 54.097 54.840 -0.465 0.000 0.807 33 L CB 1.245 42.845 42.059 -0.764 0.000 1.192 33 L HN 0.672 nan 8.230 nan 0.000 0.425 34 Q N 1.801 121.479 119.800 -0.203 0.000 2.375 34 Q HA 0.425 4.767 4.340 0.003 0.000 0.271 34 Q C -1.402 174.711 176.000 0.188 0.000 1.074 34 Q CA -1.055 54.682 55.803 -0.109 0.000 0.808 34 Q CB 2.573 31.043 28.738 -0.446 0.000 1.327 34 Q HN 0.619 nan 8.270 nan 0.000 0.441 35 D N 1.399 121.975 120.400 0.293 0.000 2.411 35 D HA 0.038 4.680 4.640 0.003 0.000 0.251 35 D C 0.763 177.098 176.300 0.059 0.000 1.201 35 D CA -0.436 53.664 54.000 0.166 0.000 0.996 35 D CB 0.832 41.666 40.800 0.057 0.000 1.101 35 D HN 0.782 nan 8.370 nan 0.000 0.504 36 K N -1.388 119.027 120.400 0.025 0.000 2.281 36 K HA -0.187 4.134 4.320 0.003 0.000 0.203 36 K C 1.390 177.991 176.600 0.001 0.000 1.046 36 K CA 1.662 57.952 56.287 0.005 0.000 0.938 36 K CB -0.746 31.752 32.500 -0.004 0.000 0.737 36 K HN 0.518 nan 8.250 nan 0.000 0.458 37 T N -3.209 111.352 114.554 0.012 0.000 3.160 37 T HA 0.197 4.549 4.350 0.003 0.000 0.257 37 T C 1.430 176.145 174.700 0.025 0.000 1.147 37 T CA 0.296 62.404 62.100 0.013 0.000 1.064 37 T CB -0.139 68.734 68.868 0.008 0.000 0.949 37 T HN 0.542 nan 8.240 nan 0.000 0.526 38 G N 0.872 109.674 108.800 0.003 0.000 2.159 38 G HA2 -0.235 3.727 3.960 0.003 0.000 0.256 38 G HA3 -0.235 3.727 3.960 0.003 0.000 0.256 38 G C -0.186 174.646 174.900 -0.114 0.000 0.977 38 G CA -0.021 45.035 45.100 -0.074 0.000 0.652 38 G HN 0.717 nan 8.290 nan 0.000 0.531 39 F N 3.485 123.352 119.950 -0.138 0.000 2.412 39 F HA 0.577 5.106 4.527 0.003 0.000 0.348 39 F C 0.775 176.500 175.800 -0.124 0.000 1.102 39 F CA -1.059 56.890 58.000 -0.086 0.000 1.196 39 F CB 0.523 39.529 39.000 0.012 0.000 1.144 39 F HN 0.206 nan 8.300 nan 0.000 0.541 40 H N 8.659 127.383 119.070 -0.578 0.000 2.782 40 H HA 0.082 4.639 4.556 0.002 0.000 0.285 40 H C 0.316 175.211 175.328 -0.721 0.000 1.093 40 H CA 0.277 55.994 56.048 -0.552 0.000 1.410 40 H CB 0.400 29.851 29.762 -0.519 0.000 1.439 40 H HN 0.861 nan 8.280 nan 0.000 0.469 41 F N 0.220 119.960 119.950 -0.352 0.000 2.653 41 F HA 0.377 4.906 4.527 0.003 0.000 0.288 41 F C 0.231 176.007 175.800 -0.039 0.000 1.121 41 F CA -0.515 57.371 58.000 -0.190 0.000 1.384 41 F CB 0.479 39.526 39.000 0.078 0.000 1.115 41 F HN 0.212 nan 8.300 nan 0.000 0.599 42 c N 0.518 118.804 118.600 -0.524 0.000 3.288 42 c HA 0.803 5.375 4.570 0.003 0.000 0.318 42 c C 0.602 174.557 174.090 -0.225 0.000 1.356 42 c CA -0.516 55.634 56.329 -0.299 0.000 1.359 42 c CB 1.201 43.524 42.510 -0.312 0.000 1.688 42 c HN 0.668 nan 8.230 nan 0.000 0.467 43 G N -0.213 108.541 108.800 -0.077 0.000 2.601 43 G HA2 0.829 4.791 3.960 0.003 0.000 0.317 43 G HA3 0.829 4.791 3.960 0.003 0.000 0.317 43 G C -0.420 174.476 174.900 -0.007 0.000 1.246 43 G CA 0.120 45.232 45.100 0.020 0.000 1.012 43 G HN 1.356 nan 8.290 nan 0.000 0.494 44 G N -1.710 107.121 108.800 0.052 0.000 2.608 44 G HA2 0.546 4.508 3.960 0.003 0.000 0.291 44 G HA3 0.546 4.508 3.960 0.003 0.000 0.291 44 G C -1.400 173.574 174.900 0.123 0.000 1.425 44 G CA -0.309 44.825 45.100 0.058 0.000 0.787 44 G HN 0.893 nan 8.290 nan 0.000 0.484 45 S N -0.515 115.267 115.700 0.136 0.000 2.557 45 S HA 0.535 5.006 4.470 0.003 0.000 0.291 45 S C -0.391 174.331 174.600 0.204 0.000 1.116 45 S CA -0.507 57.819 58.200 0.211 0.000 0.992 45 S CB 1.555 64.841 63.200 0.143 0.000 1.028 45 S HN 0.564 nan 8.310 nan 0.000 0.484 46 L N 3.603 124.992 121.223 0.277 0.000 2.410 46 L HA 0.346 4.687 4.340 0.003 0.000 0.273 46 L C 1.164 178.178 176.870 0.241 0.000 1.152 46 L CA -0.007 55.003 54.840 0.284 0.000 0.855 46 L CB 0.407 42.672 42.059 0.344 0.000 1.129 46 L HN 0.785 nan 8.230 nan 0.000 0.463 47 I N 0.051 120.759 120.570 0.230 0.000 4.139 47 I HA 0.284 4.456 4.170 0.003 0.000 0.335 47 I C 0.389 176.640 176.117 0.222 0.000 1.327 47 I CA -0.209 61.181 61.300 0.151 0.000 1.112 47 I CB 0.002 38.045 38.000 0.071 0.000 1.058 47 I HN 0.776 nan 8.210 nan 0.000 0.396 48 N N 0.289 119.199 118.700 0.351 0.000 3.373 48 N HA 0.084 4.826 4.740 0.003 0.000 0.275 48 N C -0.597 175.097 175.510 0.306 0.000 1.489 48 N CA -0.605 52.665 53.050 0.367 0.000 0.872 48 N CB 0.803 39.422 38.487 0.220 0.000 1.555 48 N HN -0.044 nan 8.380 nan 0.000 0.500 49 E N -0.441 119.689 120.200 -0.117 0.000 2.338 49 E HA 0.016 4.368 4.350 0.003 0.000 0.197 49 E C 0.362 176.911 176.600 -0.086 0.000 1.007 49 E CA 0.833 57.009 56.400 -0.373 0.000 0.849 49 E CB -0.075 29.299 29.700 -0.544 0.000 0.774 49 E HN 0.352 nan 8.360 nan 0.000 0.506 50 N N -0.991 117.737 118.700 0.047 0.000 2.171 50 N HA 0.065 4.807 4.740 0.003 0.000 0.212 50 N C -1.046 174.330 175.510 -0.222 0.000 1.184 50 N CA 0.138 53.145 53.050 -0.073 0.000 0.888 50 N CB 0.700 39.134 38.487 -0.087 0.000 1.038 50 N HN 0.032 nan 8.380 nan 0.000 0.517 51 W N 0.185 121.516 121.300 0.051 0.000 3.256 51 W HA 0.485 5.147 4.660 0.003 0.000 0.324 51 W C -0.760 175.807 176.519 0.080 0.000 1.196 51 W CA -0.522 56.856 57.345 0.055 0.000 1.206 51 W CB 1.094 30.565 29.460 0.019 0.000 1.385 51 W HN -0.442 nan 8.180 nan 0.000 0.522 52 V N 3.381 123.473 119.914 0.297 0.000 2.680 52 V HA 0.643 4.764 4.120 0.003 0.000 0.309 52 V C -0.371 175.844 176.094 0.201 0.000 1.052 52 V CA -1.168 61.260 62.300 0.212 0.000 0.908 52 V CB 1.674 33.581 31.823 0.140 0.000 1.001 52 V HN 0.367 nan 8.190 nan 0.000 0.431 53 V N 1.581 121.579 119.914 0.140 0.000 2.483 53 V HA 0.962 5.084 4.120 0.003 0.000 0.295 53 V C -0.262 175.866 176.094 0.057 0.000 1.035 53 V CA -0.014 62.342 62.300 0.093 0.000 0.896 53 V CB 1.347 33.198 31.823 0.048 0.000 0.986 53 V HN 0.963 nan 8.190 nan 0.000 0.447 54 T N 2.291 116.864 114.554 0.031 0.000 2.645 54 T HA 0.771 5.122 4.350 0.003 0.000 0.300 54 T C -0.603 174.070 174.700 -0.046 0.000 1.210 54 T CA 0.069 62.163 62.100 -0.011 0.000 1.034 54 T CB 1.646 70.500 68.868 -0.023 0.000 1.537 54 T HN 1.623 nan 8.240 nan 0.000 0.492 55 A N 0.463 123.218 122.820 -0.108 0.000 2.304 55 A HA 0.762 5.083 4.320 0.003 0.000 0.301 55 A C 1.433 178.861 177.584 -0.261 0.000 1.132 55 A CA 0.226 52.158 52.037 -0.175 0.000 0.819 55 A CB 0.458 19.323 19.000 -0.224 0.000 1.094 55 A HN 1.219 nan 8.150 nan 0.000 0.492 56 A N 1.026 123.642 122.820 -0.339 0.000 1.898 56 A HA -0.141 4.181 4.320 0.003 0.000 0.216 56 A C 1.770 179.074 177.584 -0.466 0.000 1.181 56 A CA 1.716 53.437 52.037 -0.527 0.000 0.620 56 A CB -1.005 17.351 19.000 -1.073 0.000 0.819 56 A HN 1.105 nan 8.150 nan 0.000 0.442 57 H N -1.616 117.255 119.070 -0.333 0.000 2.567 57 H HA -0.044 4.514 4.556 0.003 0.000 0.276 57 H C 1.563 176.916 175.328 0.042 0.000 1.016 57 H CA 1.196 57.211 56.048 -0.055 0.000 1.186 57 H CB -0.731 29.096 29.762 0.108 0.000 1.351 57 H HN 0.406 nan 8.280 nan 0.000 0.605 58 c N 0.994 119.366 118.600 -0.380 0.000 2.448 58 c HA 0.129 4.701 4.570 0.003 0.000 0.280 58 c C 1.920 176.083 174.090 0.121 0.000 1.398 58 c CA 0.915 57.210 56.329 -0.057 0.000 1.774 58 c CB -1.187 41.314 42.510 -0.015 0.000 1.888 58 c HN 0.917 nan 8.230 nan 0.000 0.519 59 G N 1.210 110.030 108.800 0.033 0.000 2.338 59 G HA2 -0.207 3.755 3.960 0.003 0.000 0.296 59 G HA3 -0.207 3.755 3.960 0.003 0.000 0.296 59 G C -0.002 174.932 174.900 0.057 0.000 1.040 59 G CA 0.295 45.417 45.100 0.037 0.000 1.004 59 G HN 0.417 nan 8.290 nan 0.000 0.509 60 V N 0.901 120.883 119.914 0.113 0.000 2.740 60 V HA 0.550 4.671 4.120 0.003 0.000 0.303 60 V C 1.216 177.346 176.094 0.060 0.000 1.054 60 V CA 0.758 63.151 62.300 0.154 0.000 1.106 60 V CB 1.109 33.033 31.823 0.169 0.000 0.957 60 V HN 0.918 nan 8.190 nan 0.000 0.486 61 T N -0.361 114.223 114.554 0.049 0.000 2.926 61 T HA 0.337 4.689 4.350 0.003 0.000 0.289 61 T C 0.809 175.516 174.700 0.013 0.000 1.054 61 T CA 0.067 62.172 62.100 0.008 0.000 1.015 61 T CB 1.546 70.404 68.868 -0.016 0.000 1.167 61 T HN 0.753 nan 8.240 nan 0.000 0.526 62 T N -1.905 112.642 114.554 -0.012 0.000 3.308 62 T HA 0.048 4.400 4.350 0.003 0.000 0.255 62 T C 1.499 176.195 174.700 -0.006 0.000 1.162 62 T CA 0.547 62.638 62.100 -0.015 0.000 1.031 62 T CB -0.532 68.315 68.868 -0.035 0.000 0.973 62 T HN 0.710 nan 8.240 nan 0.000 0.544 63 S N 0.110 115.810 115.700 0.001 0.000 2.540 63 S HA 0.177 4.649 4.470 0.003 0.000 0.218 63 S C -0.090 174.523 174.600 0.022 0.000 0.977 63 S CA -0.688 57.513 58.200 0.001 0.000 0.918 63 S CB -0.008 63.185 63.200 -0.012 0.000 0.806 63 S HN 0.430 nan 8.310 nan 0.000 0.496 64 D N 1.412 121.843 120.400 0.052 0.000 2.326 64 D HA 0.484 5.125 4.640 0.003 0.000 0.251 64 D C -0.302 176.038 176.300 0.067 0.000 1.023 64 D CA -0.295 53.769 54.000 0.106 0.000 0.966 64 D CB 1.977 42.915 40.800 0.230 0.000 1.156 64 D HN 0.252 nan 8.370 nan 0.000 0.494 65 V N -1.689 118.260 119.914 0.060 0.000 2.735 65 V HA 0.578 4.699 4.120 0.003 0.000 0.310 65 V C -0.686 175.401 176.094 -0.011 0.000 1.061 65 V CA -0.728 61.581 62.300 0.015 0.000 0.913 65 V CB 1.778 33.601 31.823 -0.002 0.000 1.005 65 V HN 0.214 nan 8.190 nan 0.000 0.428 66 V N 5.579 125.489 119.914 -0.006 0.000 2.383 66 V HA 0.424 4.545 4.120 0.003 0.000 0.275 66 V C 0.088 176.185 176.094 0.006 0.000 1.036 66 V CA -0.262 62.035 62.300 -0.005 0.000 0.889 66 V CB 1.386 33.219 31.823 0.017 0.000 0.985 66 V HN 0.796 nan 8.190 nan 0.000 0.459 67 V N 4.905 124.818 119.914 -0.000 0.000 2.370 67 V HA 0.791 4.912 4.120 0.003 0.000 0.283 67 V C 0.404 176.523 176.094 0.041 0.000 1.023 67 V CA -0.414 61.892 62.300 0.010 0.000 0.857 67 V CB 1.349 33.166 31.823 -0.011 0.000 0.985 67 V HN 0.945 nan 8.190 nan 0.000 0.443 68 A N 3.259 126.117 122.820 0.064 0.000 2.355 68 A HA 0.808 5.129 4.320 0.003 0.000 0.324 68 A C 1.015 178.654 177.584 0.090 0.000 1.117 68 A CA -0.002 52.094 52.037 0.098 0.000 0.785 68 A CB 1.313 20.384 19.000 0.119 0.000 1.254 68 A HN 2.012 nan 8.150 nan 0.000 0.453 69 G N 0.213 109.075 108.800 0.103 0.000 2.148 69 G HA2 -0.220 3.741 3.960 0.003 0.000 0.254 69 G HA3 -0.220 3.741 3.960 0.003 0.000 0.254 69 G C 0.144 175.116 174.900 0.121 0.000 0.981 69 G CA 0.719 45.873 45.100 0.091 0.000 0.670 69 G HN 1.141 nan 8.290 nan 0.000 0.528 70 E N -0.964 119.330 120.200 0.156 0.000 2.266 70 E HA 0.673 5.025 4.350 0.003 0.000 0.277 70 E C 0.654 177.482 176.600 0.380 0.000 1.018 70 E CA -0.922 55.582 56.400 0.173 0.000 0.840 70 E CB 0.567 30.273 29.700 0.009 0.000 1.082 70 E HN 0.291 nan 8.360 nan 0.000 0.395 71 F N 2.835 122.902 119.950 0.196 0.000 2.577 71 F HA 0.308 4.836 4.527 0.002 0.000 0.276 71 F C 0.010 176.010 175.800 0.333 0.000 1.032 71 F CA -0.113 58.049 58.000 0.270 0.000 1.297 71 F CB 0.817 39.882 39.000 0.107 0.000 1.061 71 F HN 0.394 nan 8.300 nan 0.000 0.680 72 D N 1.228 121.659 120.400 0.052 0.000 2.381 72 D HA 0.184 4.826 4.640 0.003 0.000 0.235 72 D C 0.269 176.500 176.300 -0.114 0.000 1.068 72 D CA -0.080 53.852 54.000 -0.113 0.000 0.832 72 D CB 1.830 42.635 40.800 0.008 0.000 1.101 72 D HN 0.424 nan 8.370 nan 0.000 0.515 73 Q N 1.843 121.503 119.800 -0.233 0.000 2.436 73 Q HA 0.042 4.384 4.340 0.003 0.000 0.209 73 Q C 1.814 177.725 176.000 -0.148 0.000 0.965 73 Q CA 0.622 56.219 55.803 -0.344 0.000 0.910 73 Q CB 0.282 28.553 28.738 -0.779 0.000 0.980 73 Q HN 0.553 nan 8.270 nan 0.000 0.491 74 G N 1.263 110.014 108.800 -0.082 0.000 2.446 74 G HA2 -0.210 3.751 3.960 0.003 0.000 0.217 74 G HA3 -0.210 3.751 3.960 0.003 0.000 0.217 74 G C 0.702 175.595 174.900 -0.010 0.000 1.168 74 G CA 0.120 45.202 45.100 -0.030 0.000 0.771 74 G HN 0.260 nan 8.290 nan 0.000 0.551 75 S N 0.193 115.891 115.700 -0.003 0.000 2.642 75 S HA 0.173 4.644 4.470 0.003 0.000 0.308 75 S C 1.582 176.190 174.600 0.013 0.000 1.255 75 S CA 0.520 58.729 58.200 0.016 0.000 1.057 75 S CB 0.700 63.923 63.200 0.039 0.000 0.785 75 S HN 0.565 nan 8.310 nan 0.000 0.500 76 S N 1.325 117.035 115.700 0.018 0.000 2.526 76 S HA 0.073 4.544 4.470 0.003 0.000 0.220 76 S C 1.173 175.785 174.600 0.019 0.000 1.017 76 S CA 0.196 58.406 58.200 0.016 0.000 0.930 76 S CB 0.350 63.559 63.200 0.014 0.000 0.856 76 S HN 0.682 nan 8.310 nan 0.000 0.497 77 S N 0.399 116.114 115.700 0.024 0.000 2.559 77 S HA 0.318 4.789 4.470 0.003 0.000 0.226 77 S C 0.099 174.717 174.600 0.030 0.000 1.000 77 S CA -0.581 57.634 58.200 0.025 0.000 0.948 77 S CB -0.035 63.179 63.200 0.024 0.000 0.870 77 S HN 0.430 nan 8.310 nan 0.000 0.497 78 E N 1.616 121.839 120.200 0.037 0.000 2.349 78 E HA 0.264 4.615 4.350 0.003 0.000 0.265 78 E C -0.551 176.070 176.600 0.035 0.000 1.064 78 E CA -0.307 56.120 56.400 0.046 0.000 0.886 78 E CB 0.715 30.455 29.700 0.068 0.000 1.036 78 E HN 0.150 nan 8.360 nan 0.000 0.413 79 K N 3.144 123.565 120.400 0.036 0.000 2.559 79 K HA 0.194 4.515 4.320 0.003 0.000 0.236 79 K C -0.053 176.571 176.600 0.038 0.000 1.185 79 K CA -0.190 56.116 56.287 0.032 0.000 1.157 79 K CB -0.376 32.140 32.500 0.027 0.000 1.782 79 K HN 0.407 nan 8.250 nan 0.000 0.419 80 I N -1.832 118.761 120.570 0.038 0.000 2.886 80 I HA 0.186 4.357 4.170 0.003 0.000 0.299 80 I C -0.375 175.766 176.117 0.040 0.000 1.044 80 I CA -0.721 60.604 61.300 0.042 0.000 1.310 80 I CB 0.773 38.791 38.000 0.031 0.000 1.441 80 I HN 0.167 nan 8.210 nan 0.000 0.578 81 Q N 2.995 122.823 119.800 0.047 0.000 2.322 81 Q HA 0.429 4.771 4.340 0.003 0.000 0.265 81 Q C -1.257 174.764 176.000 0.034 0.000 0.985 81 Q CA -0.749 55.081 55.803 0.044 0.000 0.849 81 Q CB 2.223 30.998 28.738 0.062 0.000 1.274 81 Q HN 0.498 nan 8.270 nan 0.000 0.449 82 K N 3.528 123.941 120.400 0.021 0.000 2.299 82 K HA 0.376 4.697 4.320 0.003 0.000 0.268 82 K C -0.928 175.677 176.600 0.009 0.000 1.075 82 K CA -0.214 56.080 56.287 0.012 0.000 0.936 82 K CB 0.624 33.126 32.500 0.003 0.000 1.228 82 K HN 0.389 nan 8.250 nan 0.000 0.454 83 L N 3.395 124.625 121.223 0.011 0.000 2.295 83 L HA 0.389 4.731 4.340 0.003 0.000 0.285 83 L C 0.246 177.113 176.870 -0.005 0.000 1.035 83 L CA -0.876 53.966 54.840 0.004 0.000 0.806 83 L CB 1.099 43.165 42.059 0.012 0.000 1.214 83 L HN 0.298 nan 8.230 nan 0.000 0.426 84 K N 3.234 123.626 120.400 -0.014 0.000 2.154 84 K HA 0.504 4.825 4.320 0.003 0.000 0.264 84 K C -0.607 175.974 176.600 -0.031 0.000 1.008 84 K CA -0.495 55.781 56.287 -0.018 0.000 0.937 84 K CB 1.620 34.108 32.500 -0.021 0.000 1.002 84 K HN 0.457 nan 8.250 nan 0.000 0.469 85 I N 2.056 122.609 120.570 -0.028 0.000 2.315 85 I HA 0.052 4.223 4.170 0.003 0.000 0.291 85 I C 1.008 177.091 176.117 -0.058 0.000 1.006 85 I CA -0.079 61.195 61.300 -0.043 0.000 1.265 85 I CB 1.685 39.674 38.000 -0.018 0.000 1.387 85 I HN 0.794 nan 8.210 nan 0.000 0.475 86 A N 6.304 129.072 122.820 -0.086 0.000 1.878 86 A HA 0.081 4.403 4.320 0.003 0.000 0.213 86 A C 0.947 178.477 177.584 -0.090 0.000 1.192 86 A CA 1.068 53.056 52.037 -0.082 0.000 0.619 86 A CB 0.188 19.134 19.000 -0.089 0.000 0.837 86 A HN 0.676 nan 8.150 nan 0.000 0.446 87 K N -0.969 119.368 120.400 -0.106 0.000 2.498 87 K HA 0.562 4.883 4.320 0.003 0.000 0.254 87 K C -1.888 174.603 176.600 -0.181 0.000 0.933 87 K CA -0.529 55.645 56.287 -0.189 0.000 0.806 87 K CB 2.464 34.795 32.500 -0.282 0.000 1.301 87 K HN -0.003 nan 8.250 nan 0.000 0.432 88 V N 4.159 123.918 119.914 -0.260 0.000 2.427 88 V HA 0.490 4.611 4.120 0.003 0.000 0.286 88 V C -1.032 174.922 176.094 -0.234 0.000 1.034 88 V CA -0.498 61.736 62.300 -0.110 0.000 0.893 88 V CB 0.965 32.756 31.823 -0.053 0.000 0.982 88 V HN 0.572 nan 8.190 nan 0.000 0.452 89 F N 3.665 123.674 119.950 0.098 0.000 2.434 89 F HA 0.446 4.975 4.527 0.002 0.000 0.367 89 F C 0.271 176.116 175.800 0.075 0.000 1.093 89 F CA -0.698 57.368 58.000 0.110 0.000 1.085 89 F CB 1.227 40.334 39.000 0.177 0.000 1.322 89 F HN 0.314 nan 8.300 nan 0.000 0.452 90 K N 3.005 123.505 120.400 0.166 0.000 2.297 90 K HA 0.119 4.441 4.320 0.003 0.000 0.286 90 K C 0.489 177.176 176.600 0.145 0.000 1.053 90 K CA -0.501 55.850 56.287 0.107 0.000 0.940 90 K CB 0.527 33.067 32.500 0.066 0.000 1.019 90 K HN 0.545 nan 8.250 nan 0.000 0.475 91 N N 1.880 120.655 118.700 0.125 0.000 2.353 91 N HA -0.113 4.628 4.740 0.003 0.000 0.248 91 N C -0.211 175.393 175.510 0.158 0.000 1.240 91 N CA 0.699 53.828 53.050 0.132 0.000 0.862 91 N CB 0.628 39.188 38.487 0.122 0.000 1.086 91 N HN 0.681 nan 8.380 nan 0.000 0.453 92 S N 1.641 117.419 115.700 0.129 0.000 2.588 92 S HA 0.231 4.702 4.470 0.003 0.000 0.245 92 S C 0.419 175.081 174.600 0.104 0.000 1.021 92 S CA -0.483 57.795 58.200 0.130 0.000 1.006 92 S CB 0.018 63.286 63.200 0.114 0.000 0.830 92 S HN 0.615 nan 8.310 nan 0.000 0.468 93 K N 0.382 120.846 120.400 0.107 0.000 2.374 93 K HA 0.150 4.472 4.320 0.003 0.000 0.196 93 K C -0.246 176.417 176.600 0.105 0.000 1.023 93 K CA -0.427 55.908 56.287 0.079 0.000 1.103 93 K CB -0.052 32.482 32.500 0.057 0.000 0.848 93 K HN 0.495 nan 8.250 nan 0.000 0.528 94 Y N 3.179 123.506 120.300 0.045 0.000 2.729 94 Y HA -0.081 4.471 4.550 0.003 0.000 0.331 94 Y C -0.098 175.829 175.900 0.044 0.000 1.208 94 Y CA -0.336 57.794 58.100 0.050 0.000 1.521 94 Y CB 0.061 38.559 38.460 0.064 0.000 1.233 94 Y HN -0.005 nan 8.280 nan 0.000 0.539 95 N N 4.228 122.577 118.700 -0.585 0.000 2.546 95 N HA 0.027 4.769 4.740 0.003 0.000 0.238 95 N C 0.685 175.706 175.510 -0.815 0.000 0.984 95 N CA 0.467 53.199 53.050 -0.531 0.000 0.935 95 N CB 1.156 39.506 38.487 -0.228 0.000 1.122 95 N HN 0.824 nan 8.380 nan 0.000 0.510 96 S N 3.580 118.804 115.700 -0.793 0.000 2.419 96 S HA -0.138 4.333 4.470 0.003 0.000 0.233 96 S C 1.663 176.145 174.600 -0.197 0.000 1.016 96 S CA 0.733 58.646 58.200 -0.477 0.000 0.974 96 S CB -0.040 63.051 63.200 -0.180 0.000 0.786 96 S HN 0.443 nan 8.310 nan 0.000 0.492 97 L N 2.101 123.226 121.223 -0.164 0.000 2.056 97 L HA 0.040 4.382 4.340 0.003 0.000 0.207 97 L C 3.004 179.827 176.870 -0.078 0.000 1.078 97 L CA 2.081 56.866 54.840 -0.090 0.000 0.749 97 L CB -1.323 40.695 42.059 -0.069 0.000 0.901 97 L HN 0.682 nan 8.230 nan 0.000 0.433 98 T N -4.178 110.316 114.554 -0.099 0.000 3.044 98 T HA 0.191 4.543 4.350 0.003 0.000 0.250 98 T C 1.035 175.712 174.700 -0.038 0.000 1.081 98 T CA -0.029 62.034 62.100 -0.062 0.000 1.040 98 T CB 0.042 68.877 68.868 -0.055 0.000 0.962 98 T HN 0.176 nan 8.240 nan 0.000 0.506 99 I N 0.903 121.441 120.570 -0.054 0.000 5.998 99 I HA -0.235 3.936 4.170 0.003 0.000 0.126 99 I C 0.075 176.283 176.117 0.151 0.000 1.819 99 I CA 0.293 61.656 61.300 0.106 0.000 2.045 99 I CB -2.867 35.190 38.000 0.094 0.000 3.421 99 I HN 0.566 nan 8.210 nan 0.000 0.171 100 N N 2.555 121.280 118.700 0.041 0.000 2.515 100 N HA 0.176 4.918 4.740 0.003 0.000 0.279 100 N C 0.649 176.261 175.510 0.170 0.000 1.164 100 N CA -0.182 52.917 53.050 0.080 0.000 0.982 100 N CB 0.645 39.145 38.487 0.022 0.000 1.170 100 N HN 0.279 nan 8.380 nan 0.000 0.474 101 N N 1.595 120.396 118.700 0.168 0.000 2.758 101 N HA -0.195 4.546 4.740 0.003 0.000 0.248 101 N C -1.248 174.436 175.510 0.289 0.000 1.076 101 N CA 0.618 53.782 53.050 0.191 0.000 0.696 101 N CB -1.192 37.394 38.487 0.165 0.000 0.979 101 N HN 0.664 nan 8.380 nan 0.000 0.550 102 D N 1.270 121.825 120.400 0.258 0.000 2.551 102 D HA 0.391 5.033 4.640 0.003 0.000 0.223 102 D C 0.010 176.317 176.300 0.011 0.000 1.144 102 D CA 0.072 54.166 54.000 0.156 0.000 1.025 102 D CB -0.232 40.729 40.800 0.269 0.000 1.085 102 D HN 0.498 nan 8.370 nan 0.000 0.506 103 I N 0.924 121.474 120.570 -0.032 0.000 2.722 103 I HA 0.388 4.560 4.170 0.003 0.000 0.295 103 I C -1.230 174.869 176.117 -0.029 0.000 1.161 103 I CA -0.314 60.971 61.300 -0.025 0.000 1.032 103 I CB 2.173 40.181 38.000 0.014 0.000 1.244 103 I HN -0.050 nan 8.210 nan 0.000 0.421 104 T N 7.032 121.583 114.554 -0.006 0.000 2.912 104 T HA 0.549 4.901 4.350 0.003 0.000 0.299 104 T C -0.881 173.896 174.700 0.129 0.000 1.052 104 T CA -0.469 61.664 62.100 0.055 0.000 0.996 104 T CB 1.797 70.672 68.868 0.013 0.000 1.070 104 T HN 0.347 nan 8.240 nan 0.000 0.465 105 L N 3.140 124.509 121.223 0.244 0.000 2.309 105 L HA 0.632 4.974 4.340 0.003 0.000 0.282 105 L C -0.884 176.258 176.870 0.452 0.000 1.036 105 L CA -0.910 54.140 54.840 0.351 0.000 0.806 105 L CB 1.160 43.419 42.059 0.334 0.000 1.220 105 L HN 0.391 nan 8.230 nan 0.000 0.429 106 L N 3.440 124.883 121.223 0.366 0.000 2.319 106 L HA 0.460 4.801 4.340 0.003 0.000 0.281 106 L C -0.409 176.464 176.870 0.004 0.000 1.005 106 L CA -0.665 54.292 54.840 0.196 0.000 0.828 106 L CB 1.616 43.732 42.059 0.095 0.000 1.227 106 L HN 0.422 nan 8.230 nan 0.000 0.415 107 K N 4.434 124.695 120.400 -0.231 0.000 2.267 107 K HA 0.520 4.841 4.320 0.003 0.000 0.282 107 K C -0.744 175.614 176.600 -0.404 0.000 1.078 107 K CA -0.271 55.532 56.287 -0.807 0.000 0.903 107 K CB 0.539 32.586 32.500 -0.756 0.000 1.111 107 K HN 0.505 nan 8.250 nan 0.000 0.475 108 L N 3.573 124.568 121.223 -0.381 0.000 2.417 108 L HA 0.152 4.493 4.340 0.003 0.000 0.268 108 L C 1.468 178.234 176.870 -0.172 0.000 1.158 108 L CA -0.413 54.309 54.840 -0.196 0.000 0.819 108 L CB 1.367 43.349 42.059 -0.129 0.000 1.112 108 L HN 0.875 nan 8.230 nan 0.000 0.458 109 S N -0.409 115.228 115.700 -0.105 0.000 2.414 109 S HA -0.027 4.444 4.470 0.003 0.000 0.227 109 S C 0.760 175.320 174.600 -0.066 0.000 1.022 109 S CA 0.548 58.701 58.200 -0.078 0.000 0.958 109 S CB -0.353 62.815 63.200 -0.055 0.000 0.797 109 S HN 0.807 nan 8.310 nan 0.000 0.493 110 T N -0.006 114.512 114.554 -0.060 0.000 2.893 110 T HA 0.806 5.158 4.350 0.003 0.000 0.293 110 T C -0.370 174.296 174.700 -0.058 0.000 1.027 110 T CA -0.585 61.484 62.100 -0.051 0.000 0.988 110 T CB 1.708 70.557 68.868 -0.032 0.000 1.043 110 T HN 0.401 nan 8.240 nan 0.000 0.461 111 A N 1.922 124.703 122.820 -0.065 0.000 2.498 111 A HA 0.630 4.952 4.320 0.003 0.000 0.239 111 A C 0.936 178.486 177.584 -0.058 0.000 1.068 111 A CA -0.230 51.758 52.037 -0.082 0.000 0.766 111 A CB -0.619 18.318 19.000 -0.106 0.000 1.003 111 A HN 1.495 nan 8.150 nan 0.000 0.497 112 A N 1.895 124.684 122.820 -0.052 0.000 2.445 112 A HA 0.486 4.808 4.320 0.003 0.000 0.242 112 A C 0.774 178.354 177.584 -0.007 0.000 1.075 112 A CA 0.545 52.607 52.037 0.042 0.000 0.777 112 A CB 0.047 19.175 19.000 0.212 0.000 1.013 112 A HN 1.641 nan 8.150 nan 0.000 0.493 113 S N 2.267 118.023 115.700 0.094 0.000 2.420 113 S HA 0.554 5.025 4.470 0.003 0.000 0.313 113 S C -0.569 174.192 174.600 0.268 0.000 1.079 113 S CA -0.634 57.621 58.200 0.091 0.000 1.104 113 S CB -0.432 62.805 63.200 0.063 0.000 0.969 113 S HN 0.360 nan 8.310 nan 0.000 0.471 114 F N 4.036 124.012 119.950 0.043 0.000 2.495 114 F HA 0.446 4.974 4.527 0.002 0.000 0.365 114 F C 1.332 177.154 175.800 0.036 0.000 1.090 114 F CA -0.645 57.384 58.000 0.049 0.000 1.235 114 F CB 0.612 39.648 39.000 0.060 0.000 1.119 114 F HN 0.781 nan 8.300 nan 0.000 0.562 115 S N 2.228 118.038 115.700 0.184 0.000 2.843 115 S HA 0.282 4.754 4.470 0.003 0.000 0.301 115 S C 0.504 175.114 174.600 0.016 0.000 1.206 115 S CA -0.641 57.610 58.200 0.084 0.000 0.875 115 S CB 1.434 64.676 63.200 0.071 0.000 1.248 115 S HN 0.404 nan 8.310 nan 0.000 0.555 116 Q N 0.412 120.210 119.800 -0.002 0.000 2.181 116 Q HA -0.036 4.306 4.340 0.003 0.000 0.205 116 Q C 1.737 177.693 176.000 -0.074 0.000 0.980 116 Q CA 2.507 58.286 55.803 -0.039 0.000 0.862 116 Q CB -0.396 28.318 28.738 -0.041 0.000 0.905 116 Q HN 0.915 nan 8.270 nan 0.000 0.429 117 T N -4.395 110.126 114.554 -0.056 0.000 3.023 117 T HA 0.286 4.637 4.350 0.003 0.000 0.253 117 T C 0.055 174.716 174.700 -0.065 0.000 1.038 117 T CA -0.268 61.790 62.100 -0.070 0.000 0.962 117 T CB 0.665 69.511 68.868 -0.037 0.000 1.018 117 T HN -0.061 nan 8.240 nan 0.000 0.521 118 V N 2.867 122.746 119.914 -0.058 0.000 2.380 118 V HA 0.726 4.848 4.120 0.003 0.000 0.286 118 V C -0.387 175.485 176.094 -0.371 0.000 1.015 118 V CA -0.445 61.814 62.300 -0.068 0.000 0.834 118 V CB 0.982 32.871 31.823 0.110 0.000 1.009 118 V HN 0.711 nan 8.190 nan 0.000 0.428 119 S N 3.581 118.951 115.700 -0.550 0.000 2.688 119 S HA 0.941 5.413 4.470 0.003 0.000 0.275 119 S C -0.505 173.774 174.600 -0.534 0.000 1.175 119 S CA -0.343 57.241 58.200 -1.028 0.000 0.818 119 S CB 1.956 64.876 63.200 -0.467 0.000 1.157 119 S HN 1.216 nan 8.310 nan 0.000 0.482 120 A N 0.310 122.934 122.820 -0.327 0.000 2.295 120 A HA 0.795 5.117 4.320 0.003 0.000 0.318 120 A C -0.028 177.601 177.584 0.075 0.000 1.134 120 A CA -0.718 51.363 52.037 0.073 0.000 0.827 120 A CB 0.970 20.086 19.000 0.193 0.000 1.136 120 A HN 1.433 nan 8.150 nan 0.000 0.493 121 V N 1.359 121.173 119.914 -0.167 0.000 2.743 121 V HA 0.396 4.518 4.120 0.003 0.000 0.301 121 V C 0.249 176.138 176.094 -0.342 0.000 1.057 121 V CA -0.637 61.222 62.300 -0.734 0.000 1.006 121 V CB 0.949 31.983 31.823 -1.314 0.000 1.024 121 V HN 1.040 nan 8.190 nan 0.000 0.473 122 C N 5.624 124.733 119.300 -0.317 0.000 2.520 122 C HA 0.504 4.966 4.460 0.003 0.000 0.376 122 C C 0.246 175.148 174.990 -0.147 0.000 1.268 122 C CA -0.780 58.143 59.018 -0.158 0.000 2.414 122 C CB 0.019 27.699 27.740 -0.100 0.000 2.521 122 C HN 0.761 nan 8.230 nan 0.000 0.618 123 L N 2.957 124.128 121.223 -0.086 0.000 2.343 123 L HA 0.478 4.820 4.340 0.003 0.000 0.275 123 L C -1.648 175.207 176.870 -0.025 0.000 1.056 123 L CA -1.107 53.691 54.840 -0.070 0.000 0.804 123 L CB 0.491 42.511 42.059 -0.064 0.000 1.203 123 L HN 0.569 nan 8.230 nan 0.000 0.440 124 P HA 0.297 nan 4.420 nan 0.000 0.279 124 P C -0.835 176.493 177.300 0.048 0.000 1.276 124 P CA -0.605 62.547 63.100 0.088 0.000 0.801 124 P CB 0.859 32.678 31.700 0.200 0.000 1.127 125 S N -0.681 115.048 115.700 0.047 0.000 2.601 125 S HA 0.362 4.833 4.470 0.003 0.000 0.271 125 S C 1.475 176.091 174.600 0.026 0.000 1.305 125 S CA 0.002 58.211 58.200 0.015 0.000 1.022 125 S CB 0.963 64.159 63.200 -0.006 0.000 0.940 125 S HN 0.564 nan 8.310 nan 0.000 0.525 126 A N 2.108 124.934 122.820 0.010 0.000 2.024 126 A HA -0.103 4.219 4.320 0.003 0.000 0.220 126 A C 2.125 179.718 177.584 0.016 0.000 1.164 126 A CA 1.948 53.994 52.037 0.014 0.000 0.643 126 A CB -0.834 18.167 19.000 0.002 0.000 0.806 126 A HN 0.875 nan 8.150 nan 0.000 0.451 127 S N -0.143 115.556 115.700 -0.001 0.000 2.607 127 S HA 0.014 4.485 4.470 0.003 0.000 0.224 127 S C -0.081 174.493 174.600 -0.043 0.000 0.969 127 S CA -0.039 58.150 58.200 -0.019 0.000 0.927 127 S CB -0.439 62.745 63.200 -0.027 0.000 0.772 127 S HN 0.424 nan 8.310 nan 0.000 0.533 128 D N 2.695 123.075 120.400 -0.033 0.000 2.414 128 D HA 0.259 4.900 4.640 0.003 0.000 0.242 128 D C -0.624 175.549 176.300 -0.212 0.000 1.129 128 D CA 0.421 54.329 54.000 -0.153 0.000 0.885 128 D CB 0.502 41.193 40.800 -0.182 0.000 1.198 128 D HN 0.235 nan 8.370 nan 0.000 0.437 129 D N 1.315 121.443 120.400 -0.453 0.000 2.344 129 D HA 0.270 4.911 4.640 0.003 0.000 0.239 129 D C -1.148 174.780 176.300 -0.620 0.000 1.064 129 D CA -0.518 53.276 54.000 -0.344 0.000 0.829 129 D CB 0.523 41.207 40.800 -0.194 0.000 1.129 129 D HN 0.155 nan 8.370 nan 0.000 0.506 130 F N 2.033 121.977 119.950 -0.012 0.000 2.532 130 F HA 0.438 4.966 4.527 0.003 0.000 0.365 130 F C 0.795 176.590 175.800 -0.008 0.000 1.112 130 F CA -0.899 57.094 58.000 -0.011 0.000 1.082 130 F CB 1.549 40.540 39.000 -0.015 0.000 1.319 130 F HN 0.284 nan 8.300 nan 0.000 0.457 131 A N 2.174 125.065 122.820 0.119 0.000 2.483 131 A HA 0.601 4.923 4.320 0.003 0.000 0.238 131 A C 0.469 178.096 177.584 0.072 0.000 1.070 131 A CA -0.130 51.948 52.037 0.069 0.000 0.770 131 A CB 0.107 19.127 19.000 0.033 0.000 1.008 131 A HN 0.856 nan 8.150 nan 0.000 0.497 132 A N 0.745 123.594 122.820 0.048 0.000 2.498 132 A HA 0.496 4.818 4.320 0.003 0.000 0.239 132 A C 1.585 179.189 177.584 0.033 0.000 1.068 132 A CA 0.842 52.902 52.037 0.038 0.000 0.766 132 A CB -0.522 18.494 19.000 0.025 0.000 1.003 132 A HN 2.733 nan 8.150 nan 0.000 0.497 133 G N 1.331 110.149 108.800 0.030 0.000 2.259 133 G HA2 -0.195 3.767 3.960 0.003 0.000 0.217 133 G HA3 -0.195 3.767 3.960 0.003 0.000 0.217 133 G C 0.509 175.429 174.900 0.033 0.000 1.001 133 G CA 0.254 45.370 45.100 0.026 0.000 0.627 133 G HN 1.225 nan 8.290 nan 0.000 0.501 134 T N 2.779 117.361 114.554 0.048 0.000 2.902 134 T HA 0.445 4.796 4.350 0.003 0.000 0.301 134 T C 0.461 175.187 174.700 0.044 0.000 1.012 134 T CA 1.033 63.169 62.100 0.060 0.000 1.151 134 T CB 1.106 70.038 68.868 0.106 0.000 0.946 134 T HN 0.253 nan 8.240 nan 0.000 0.542 135 T N 4.325 118.904 114.554 0.042 0.000 2.723 135 T HA 0.368 4.720 4.350 0.003 0.000 0.297 135 T C 0.315 175.034 174.700 0.032 0.000 0.925 135 T CA -0.558 61.561 62.100 0.032 0.000 1.030 135 T CB -0.229 68.659 68.868 0.033 0.000 0.905 135 T HN 0.692 nan 8.240 nan 0.000 0.502 136 C N 2.854 122.158 119.300 0.006 0.000 2.803 136 C HA 0.864 5.325 4.460 0.003 0.000 0.389 136 C C 0.069 175.041 174.990 -0.029 0.000 1.433 136 C CA -0.734 58.275 59.018 -0.015 0.000 1.714 136 C CB 1.481 29.182 27.740 -0.064 0.000 2.106 136 C HN 0.585 nan 8.230 nan 0.000 0.480 137 V N 0.421 120.292 119.914 -0.071 0.000 2.735 137 V HA 0.707 4.828 4.120 0.003 0.000 0.310 137 V C -0.243 175.708 176.094 -0.238 0.000 1.061 137 V CA -0.133 62.080 62.300 -0.146 0.000 0.913 137 V CB 1.848 33.566 31.823 -0.175 0.000 1.005 137 V HN 0.959 nan 8.190 nan 0.000 0.428 138 T N 2.692 117.096 114.554 -0.251 0.000 2.861 138 T HA 0.758 5.109 4.350 0.003 0.000 0.287 138 T C -0.426 174.070 174.700 -0.340 0.000 1.003 138 T CA -0.117 61.831 62.100 -0.253 0.000 0.977 138 T CB 1.405 70.180 68.868 -0.155 0.000 0.996 138 T HN 1.039 nan 8.240 nan 0.000 0.448 139 T N 0.937 115.258 114.554 -0.388 0.000 2.916 139 T HA 0.953 5.304 4.350 0.003 0.000 0.292 139 T C 0.081 174.569 174.700 -0.353 0.000 1.055 139 T CA -0.454 61.375 62.100 -0.452 0.000 1.009 139 T CB 1.765 70.204 68.868 -0.715 0.000 1.118 139 T HN 1.156 nan 8.240 nan 0.000 0.497 140 G N -0.613 107.926 108.800 -0.435 0.000 2.313 140 G HA2 0.370 4.331 3.960 0.003 0.000 0.296 140 G HA3 0.370 4.331 3.960 0.003 0.000 0.296 140 G C -1.412 173.221 174.900 -0.445 0.000 1.356 140 G CA -0.854 44.020 45.100 -0.378 0.000 0.833 140 G HN 0.684 nan 8.290 nan 0.000 0.552 141 W N 1.180 122.412 121.300 -0.114 0.000 2.926 141 W HA 0.416 5.077 4.660 0.002 0.000 0.419 141 W C 0.994 177.457 176.519 -0.093 0.000 0.993 141 W CA -0.174 57.093 57.345 -0.131 0.000 2.025 141 W CB 0.950 30.293 29.460 -0.195 0.000 1.152 141 W HN 0.813 nan 8.180 nan 0.000 0.659 142 G N 0.703 109.561 108.800 0.096 0.000 2.621 142 G HA2 0.364 4.325 3.960 0.003 0.000 0.271 142 G HA3 0.364 4.325 3.960 0.003 0.000 0.271 142 G C -0.024 174.920 174.900 0.072 0.000 1.236 142 G CA -0.749 44.400 45.100 0.082 0.000 0.958 142 G HN -0.026 nan 8.290 nan 0.000 0.512 143 L N 0.189 121.465 121.223 0.089 0.000 2.615 143 L HA -0.009 4.333 4.340 0.003 0.000 0.284 143 L C 2.017 178.928 176.870 0.069 0.000 1.237 143 L CA 0.486 55.383 54.840 0.095 0.000 0.905 143 L CB 0.563 42.709 42.059 0.145 0.000 1.149 143 L HN 0.810 nan 8.230 nan 0.000 0.499 144 T N 0.007 114.595 114.554 0.057 0.000 3.081 144 T HA 0.178 4.530 4.350 0.003 0.000 0.250 144 T C 0.750 175.480 174.700 0.049 0.000 1.100 144 T CA -0.027 62.096 62.100 0.038 0.000 1.038 144 T CB 0.275 69.156 68.868 0.022 0.000 0.962 144 T HN 0.548 nan 8.240 nan 0.000 0.516 145 R N -0.520 120.023 120.500 0.071 0.000 2.594 145 R HA 0.415 4.757 4.340 0.003 0.000 0.265 145 R C -2.005 174.373 176.300 0.131 0.000 1.070 145 R CA -0.731 55.419 56.100 0.083 0.000 0.909 145 R CB 1.782 32.110 30.300 0.047 0.000 1.243 145 R HN 0.242 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.312 120.300 0.021 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 146 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758