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 3kv8_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.162 176.300 -0.229 0.000 1.140 5 M CA 0.000 54.925 55.300 -0.626 0.000 0.988 5 M CB 0.000 32.190 32.600 -0.683 0.000 1.302 6 R N 1.594 122.027 120.500 -0.113 0.000 2.312 6 R HA 0.694 4.864 4.340 -0.282 0.000 0.311 6 R C -0.985 175.271 176.300 -0.073 0.000 1.004 6 R CA -0.694 55.370 56.100 -0.060 0.000 0.902 6 R CB 1.014 31.305 30.300 -0.015 0.000 1.073 6 R HN 0.408 nan 8.270 nan 0.000 0.457 7 V N 3.849 123.708 119.914 -0.092 0.000 2.655 7 V HA 0.221 4.171 4.120 -0.282 0.000 0.300 7 V C 1.496 177.544 176.094 -0.076 0.000 1.044 7 V CA 1.769 64.007 62.300 -0.103 0.000 1.095 7 V CB 0.860 32.622 31.823 -0.102 0.000 0.952 7 V HN 1.148 nan 8.190 nan 0.000 0.485 8 G N 3.589 112.346 108.800 -0.071 0.000 2.217 8 G HA2 -0.247 3.543 3.960 -0.282 0.000 0.246 8 G HA3 -0.247 3.543 3.960 -0.282 0.000 0.246 8 G C 0.258 175.104 174.900 -0.090 0.000 0.990 8 G CA 0.299 45.364 45.100 -0.059 0.000 0.627 8 G HN 0.762 nan 8.290 nan 0.000 0.522 9 E N 0.879 120.997 120.200 -0.137 0.000 2.360 9 E HA 0.471 4.652 4.350 -0.282 0.000 0.269 9 E C 0.475 176.773 176.600 -0.504 0.000 1.022 9 E CA -0.443 55.764 56.400 -0.321 0.000 0.887 9 E CB 0.317 29.772 29.700 -0.409 0.000 0.990 9 E HN 0.393 nan 8.360 nan 0.000 0.426 10 R N 3.728 123.922 120.500 -0.510 0.000 2.393 10 R HA 0.383 4.553 4.340 -0.282 0.000 0.310 10 R C -1.077 174.947 176.300 -0.459 0.000 0.968 10 R CA -0.530 55.385 56.100 -0.308 0.000 0.867 10 R CB 0.967 31.197 30.300 -0.117 0.000 1.124 10 R HN 0.386 nan 8.270 nan 0.000 0.450 11 F N 0.309 120.321 119.950 0.102 0.000 2.540 11 F HA 0.387 4.738 4.527 -0.293 0.000 0.317 11 F C 0.570 176.396 175.800 0.043 0.000 1.104 11 F CA -0.815 57.230 58.000 0.075 0.000 0.913 11 F CB 2.318 41.370 39.000 0.087 0.000 1.170 11 F HN 0.395 nan 8.300 nan 0.000 0.450 12 T N -1.465 113.203 114.554 0.190 0.000 2.908 12 T HA 0.480 4.661 4.350 -0.282 0.000 0.290 12 T C -1.406 173.366 174.700 0.120 0.000 1.034 12 T CA -0.666 61.504 62.100 0.117 0.000 1.010 12 T CB 1.992 70.892 68.868 0.054 0.000 1.068 12 T HN 0.826 nan 8.240 nan 0.000 0.481 13 H N 1.271 120.303 119.070 -0.063 0.000 2.934 13 H HA 0.325 4.783 4.556 -0.163 0.000 0.340 13 H C -1.639 173.613 175.328 -0.127 0.000 1.008 13 H CA -0.629 55.327 56.048 -0.153 0.000 1.317 13 H CB 1.653 31.260 29.762 -0.259 0.000 1.670 13 H HN 0.717 nan 8.280 nan 0.000 0.516 14 D N 4.450 124.588 120.400 -0.438 0.000 2.198 14 D HA 0.253 4.723 4.640 -0.282 0.000 0.247 14 D C -0.916 175.184 176.300 -0.334 0.000 1.010 14 D CA -0.280 53.544 54.000 -0.294 0.000 0.880 14 D CB 2.348 43.042 40.800 -0.177 0.000 1.209 14 D HN 0.327 nan 8.370 nan 0.000 0.451 15 F N 1.329 121.055 119.950 -0.372 0.000 2.689 15 F HA 0.201 4.513 4.527 -0.358 0.000 0.332 15 F C -1.404 174.246 175.800 -0.249 0.000 1.209 15 F CA -0.767 57.039 58.000 -0.324 0.000 1.028 15 F CB 1.080 39.899 39.000 -0.301 0.000 1.291 15 F HN 0.036 nan 8.300 nan 0.000 0.500 16 V N 6.494 125.955 119.914 -0.755 0.000 2.470 16 V HA 0.158 4.108 4.120 -0.282 0.000 0.276 16 V C 0.090 175.543 176.094 -1.068 0.000 1.040 16 V CA -0.533 61.355 62.300 -0.687 0.000 1.008 16 V CB 0.870 32.422 31.823 -0.451 0.000 0.990 16 V HN 0.533 nan 8.190 nan 0.000 0.477 17 V N 9.621 129.100 119.914 -0.725 0.000 2.446 17 V HA 0.151 4.102 4.120 -0.282 0.000 0.276 17 V C -1.385 174.424 176.094 -0.474 0.000 1.030 17 V CA -0.843 61.085 62.300 -0.619 0.000 1.033 17 V CB 0.614 32.142 31.823 -0.492 0.000 0.993 17 V HN 0.783 nan 8.190 nan 0.000 0.477 18 P HA 0.341 nan 4.420 nan 0.000 0.279 18 P C -2.378 174.698 177.300 -0.373 0.000 1.276 18 P CA -2.035 60.810 63.100 -0.426 0.000 0.801 18 P CB 0.837 32.191 31.700 -0.576 0.000 1.127 19 P HA -0.149 nan 4.420 nan 0.000 0.218 19 P C 1.197 178.306 177.300 -0.318 0.000 1.148 19 P CA 1.566 64.574 63.100 -0.153 0.000 0.822 19 P CB -0.585 31.095 31.700 -0.033 0.000 0.784 20 H N -1.823 116.981 119.070 -0.443 0.000 2.566 20 H HA 0.225 4.610 4.556 -0.285 0.000 0.280 20 H C 0.389 175.351 175.328 -0.610 0.000 1.042 20 H CA 0.355 55.839 56.048 -0.941 0.000 1.168 20 H CB -0.214 29.208 29.762 -0.568 0.000 1.340 20 H HN 0.046 nan 8.280 nan 0.000 0.597 21 K N 1.883 121.960 120.400 -0.539 0.000 2.514 21 K HA 0.113 4.264 4.320 -0.282 0.000 0.207 21 K C 0.539 177.160 176.600 0.034 0.000 1.035 21 K CA 0.057 55.997 56.287 -0.578 0.000 1.113 21 K CB 0.924 33.230 32.500 -0.323 0.000 0.846 21 K HN 0.447 nan 8.250 nan 0.000 0.491 22 T N -3.169 111.512 114.554 0.212 0.000 2.824 22 T HA 0.214 4.395 4.350 -0.282 0.000 0.277 22 T C 1.772 176.717 174.700 0.407 0.000 0.975 22 T CA -0.739 61.562 62.100 0.335 0.000 0.966 22 T CB 1.259 70.303 68.868 0.293 0.000 1.054 22 T HN -0.201 nan 8.240 nan 0.000 0.533 23 V N 1.995 122.047 119.914 0.229 0.000 2.250 23 V HA -0.300 3.651 4.120 -0.282 0.000 0.250 23 V C 3.057 179.233 176.094 0.137 0.000 1.060 23 V CA 2.699 65.009 62.300 0.015 0.000 1.030 23 V CB -1.224 30.458 31.823 -0.235 0.000 0.643 23 V HN 0.998 nan 8.190 nan 0.000 0.445 24 R N -0.446 120.162 120.500 0.181 0.000 2.159 24 R HA -0.203 3.967 4.340 -0.282 0.000 0.237 24 R C 2.003 178.368 176.300 0.109 0.000 1.131 24 R CA 2.108 58.301 56.100 0.155 0.000 0.982 24 R CB -0.747 29.590 30.300 0.063 0.000 0.868 24 R HN 0.606 nan 8.270 nan 0.000 0.453 25 H N -0.039 119.201 119.070 0.283 0.000 2.535 25 H HA 0.040 4.429 4.556 -0.278 0.000 0.273 25 H C 1.878 177.424 175.328 0.363 0.000 0.983 25 H CA 0.754 56.984 56.048 0.302 0.000 1.238 25 H CB 0.355 30.303 29.762 0.309 0.000 1.412 25 H HN 0.180 nan 8.280 nan 0.000 0.562 26 L N -0.007 121.499 121.223 0.471 0.000 2.056 26 L HA -0.114 4.057 4.340 -0.282 0.000 0.207 26 L C -0.042 176.750 176.870 -0.130 0.000 1.078 26 L CA 1.598 56.463 54.840 0.041 0.000 0.749 26 L CB -0.010 41.930 42.059 -0.199 0.000 0.901 26 L HN 0.024 nan 8.230 nan 0.000 0.433 27 Y N -1.074 119.332 120.300 0.178 0.000 2.681 27 Y HA 0.327 4.708 4.550 -0.281 0.000 0.347 27 Y C -1.845 174.066 175.900 0.019 0.000 1.029 27 Y CA -1.881 56.232 58.100 0.022 0.000 1.279 27 Y CB 0.829 39.161 38.460 -0.213 0.000 1.096 27 Y HN 0.030 nan 8.280 nan 0.000 0.580 28 P HA -0.164 nan 4.420 nan 0.000 0.222 28 P C 1.151 178.476 177.300 0.043 0.000 1.147 28 P CA 1.240 64.369 63.100 0.049 0.000 0.790 28 P CB 0.412 32.126 31.700 0.023 0.000 0.780 29 E N -0.619 119.614 120.200 0.056 0.000 2.511 29 E HA -0.013 4.167 4.350 -0.282 0.000 0.196 29 E C 0.333 176.920 176.600 -0.023 0.000 1.066 29 E CA 0.391 56.808 56.400 0.028 0.000 0.871 29 E CB -0.553 29.171 29.700 0.040 0.000 0.863 29 E HN 0.069 nan 8.360 nan 0.000 0.520 30 S N 1.893 117.558 115.700 -0.058 0.000 2.420 30 S HA 0.327 4.628 4.470 -0.282 0.000 0.313 30 S C -1.965 172.602 174.600 -0.054 0.000 1.079 30 S CA -1.698 56.388 58.200 -0.189 0.000 1.104 30 S CB 1.513 64.361 63.200 -0.586 0.000 0.969 30 S HN -0.222 nan 8.310 nan 0.000 0.471 31 P HA -0.019 nan 4.420 nan 0.000 0.220 31 P C 0.812 178.173 177.300 0.102 0.000 1.148 31 P CA 0.875 63.997 63.100 0.038 0.000 0.803 31 P CB 0.200 31.912 31.700 0.020 0.000 0.782 32 E N -0.982 119.276 120.200 0.096 0.000 2.077 32 E HA -0.107 4.074 4.350 -0.282 0.000 0.193 32 E C 1.766 178.659 176.600 0.488 0.000 0.989 32 E CA 1.147 57.701 56.400 0.257 0.000 0.800 32 E CB -0.958 28.883 29.700 0.235 0.000 0.746 32 E HN 0.352 nan 8.360 nan 0.000 0.452 33 F N -0.088 119.885 119.950 0.038 0.000 2.456 33 F HA 0.012 4.370 4.527 -0.282 0.000 0.298 33 F C 2.175 178.036 175.800 0.101 0.000 1.104 33 F CA 0.019 57.969 58.000 -0.082 0.000 1.435 33 F CB 0.075 38.977 39.000 -0.164 0.000 1.078 33 F HN 0.081 nan 8.300 nan 0.000 0.546 34 A N 0.844 123.839 122.820 0.292 0.000 2.067 34 A HA -0.191 3.960 4.320 -0.282 0.000 0.219 34 A C 1.710 179.410 177.584 0.193 0.000 1.158 34 A CA 1.522 53.672 52.037 0.187 0.000 0.661 34 A CB -0.665 18.402 19.000 0.113 0.000 0.801 34 A HN 0.578 nan 8.150 nan 0.000 0.452 35 E N -1.829 118.522 120.200 0.251 0.000 2.463 35 E HA 0.242 4.423 4.350 -0.282 0.000 0.193 35 E C -0.148 176.585 176.600 0.222 0.000 1.041 35 E CA -0.658 55.859 56.400 0.195 0.000 0.879 35 E CB -0.222 29.558 29.700 0.134 0.000 0.997 35 E HN 0.502 nan 8.360 nan 0.000 0.478 36 F N 2.465 122.452 119.950 0.062 0.000 2.444 36 F HA 0.222 4.579 4.527 -0.282 0.000 0.331 36 F C -1.476 174.340 175.800 0.027 0.000 1.167 36 F CA -2.465 55.549 58.000 0.023 0.000 1.262 36 F CB 0.297 39.277 39.000 -0.033 0.000 1.196 36 F HN -0.084 nan 8.300 nan 0.000 0.583 37 P HA -0.054 nan 4.420 nan 0.000 0.267 37 P C -0.905 176.486 177.300 0.152 0.000 1.200 37 P CA 0.089 63.248 63.100 0.099 0.000 0.772 37 P CB 0.408 32.136 31.700 0.047 0.000 0.855 38 E N 1.593 121.866 120.200 0.122 0.000 1.852 38 E HA 0.158 4.338 4.350 -0.282 0.000 0.276 38 E C -0.095 176.584 176.600 0.133 0.000 1.163 38 E CA 0.007 56.490 56.400 0.138 0.000 1.117 38 E CB -0.216 29.552 29.700 0.113 0.000 1.124 38 E HN 0.222 nan 8.360 nan 0.000 0.458 39 V N -1.227 118.786 119.914 0.164 0.000 2.914 39 V HA 0.477 4.427 4.120 -0.282 0.000 0.314 39 V C -0.059 176.203 176.094 0.280 0.000 1.084 39 V CA -1.366 61.045 62.300 0.184 0.000 0.963 39 V CB 1.691 33.596 31.823 0.136 0.000 1.025 39 V HN 0.320 nan 8.190 nan 0.000 0.432 40 F N 2.989 123.015 119.950 0.127 0.000 2.590 40 F HA 0.495 4.853 4.527 -0.281 0.000 0.389 40 F C 1.062 177.026 175.800 0.273 0.000 1.049 40 F CA 0.246 58.361 58.000 0.192 0.000 1.199 40 F CB 0.188 39.296 39.000 0.180 0.000 1.058 40 F HN 1.002 nan 8.300 nan 0.000 0.556 41 A N 5.168 128.039 122.820 0.085 0.000 2.425 41 A HA 0.174 4.325 4.320 -0.282 0.000 0.249 41 A C 1.231 178.704 177.584 -0.185 0.000 1.084 41 A CA 0.040 52.064 52.037 -0.022 0.000 0.781 41 A CB 0.409 19.417 19.000 0.014 0.000 1.019 41 A HN 0.932 nan 8.150 nan 0.000 0.490 42 T N 2.588 117.128 114.554 -0.024 0.000 2.720 42 T HA -0.154 4.027 4.350 -0.282 0.000 0.268 42 T C 2.067 176.637 174.700 -0.217 0.000 1.037 42 T CA 2.102 64.171 62.100 -0.052 0.000 1.144 42 T CB -0.467 68.477 68.868 0.127 0.000 0.864 42 T HN 0.940 nan 8.240 nan 0.000 0.444 43 G N 0.466 109.130 108.800 -0.226 0.000 2.450 43 G HA2 -0.159 3.631 3.960 -0.282 0.000 0.220 43 G HA3 -0.159 3.631 3.960 -0.282 0.000 0.220 43 G C 1.198 175.895 174.900 -0.339 0.000 1.130 43 G CA 0.447 45.382 45.100 -0.275 0.000 0.760 43 G HN 0.443 nan 8.290 nan 0.000 0.557 44 F N -0.049 119.709 119.950 -0.319 0.000 2.206 44 F HA 0.186 4.544 4.527 -0.281 0.000 0.298 44 F C 2.699 178.220 175.800 -0.465 0.000 1.090 44 F CA 1.105 58.879 58.000 -0.377 0.000 1.323 44 F CB -0.399 38.365 39.000 -0.394 0.000 1.028 44 F HN 0.085 nan 8.300 nan 0.000 0.492 45 M N -0.299 118.943 119.600 -0.598 0.000 2.117 45 M HA -0.184 4.126 4.480 -0.282 0.000 0.262 45 M C 2.030 178.253 176.300 -0.127 0.000 1.065 45 M CA 1.523 56.652 55.300 -0.285 0.000 1.114 45 M CB -0.248 32.108 32.600 -0.407 0.000 1.361 45 M HN 0.006 nan 8.290 nan 0.000 0.408 46 V N 0.578 120.384 119.914 -0.181 0.000 2.255 46 V HA -0.252 3.699 4.120 -0.282 0.000 0.247 46 V C 2.612 178.625 176.094 -0.136 0.000 1.051 46 V CA 2.261 64.464 62.300 -0.161 0.000 1.018 46 V CB -1.757 29.978 31.823 -0.146 0.000 0.641 46 V HN 0.743 nan 8.190 nan 0.000 0.445 47 G N -0.637 108.117 108.800 -0.077 0.000 2.422 47 G HA2 -0.254 3.537 3.960 -0.282 0.000 0.218 47 G HA3 -0.254 3.537 3.960 -0.282 0.000 0.218 47 G C 1.578 176.508 174.900 0.051 0.000 1.146 47 G CA 1.100 46.187 45.100 -0.022 0.000 0.769 47 G HN 0.435 nan 8.290 nan 0.000 0.547 48 L N 0.248 121.536 121.223 0.108 0.000 2.056 48 L HA 0.126 4.296 4.340 -0.282 0.000 0.207 48 L C 2.898 179.784 176.870 0.027 0.000 1.078 48 L CA 1.531 56.469 54.840 0.164 0.000 0.749 48 L CB -0.299 41.901 42.059 0.236 0.000 0.901 48 L HN 0.232 nan 8.230 nan 0.000 0.433 49 M N -1.089 118.480 119.600 -0.051 0.000 2.117 49 M HA -0.220 4.090 4.480 -0.282 0.000 0.262 49 M C 2.117 178.246 176.300 -0.285 0.000 1.065 49 M CA 1.796 56.995 55.300 -0.168 0.000 1.114 49 M CB -0.449 32.030 32.600 -0.202 0.000 1.361 49 M HN 0.269 nan 8.290 nan 0.000 0.408 50 E N -0.580 119.439 120.200 -0.302 0.000 2.051 50 E HA -0.245 3.936 4.350 -0.282 0.000 0.192 50 E C 1.752 178.285 176.600 -0.112 0.000 0.991 50 E CA 1.323 57.571 56.400 -0.255 0.000 0.799 50 E CB -0.320 29.284 29.700 -0.161 0.000 0.748 50 E HN 0.579 nan 8.360 nan 0.000 0.449 51 W N 1.823 122.943 121.300 -0.300 0.000 2.318 51 W HA -0.222 4.407 4.660 -0.052 0.000 0.313 51 W C 2.381 178.581 176.519 -0.532 0.000 1.221 51 W CA 1.877 59.006 57.345 -0.359 0.000 1.266 51 W CB -0.897 28.364 29.460 -0.332 0.000 1.150 51 W HN 0.043 nan 8.180 nan 0.000 0.496 52 A N -0.231 122.248 122.820 -0.569 0.000 1.917 52 A HA -0.293 3.858 4.320 -0.282 0.000 0.219 52 A C 2.192 179.489 177.584 -0.479 0.000 1.182 52 A CA 2.426 54.097 52.037 -0.611 0.000 0.633 52 A CB -1.484 17.305 19.000 -0.351 0.000 0.819 52 A HN 0.381 nan 8.150 nan 0.000 0.448 53 C N -1.560 117.416 119.300 -0.540 0.000 2.457 53 C HA 0.017 4.307 4.460 -0.282 0.000 0.278 53 C C 2.710 177.408 174.990 -0.485 0.000 1.309 53 C CA 0.685 59.175 59.018 -0.880 0.000 1.735 53 C CB -1.210 25.802 27.740 -1.215 0.000 1.992 53 C HN 0.462 nan 8.230 nan 0.000 0.493 54 V N 1.197 120.967 119.914 -0.240 0.000 2.287 54 V HA -0.256 3.695 4.120 -0.282 0.000 0.248 54 V C 2.641 178.695 176.094 -0.068 0.000 1.053 54 V CA 1.918 64.167 62.300 -0.086 0.000 1.027 54 V CB -0.655 31.163 31.823 -0.007 0.000 0.646 54 V HN 0.512 nan 8.190 nan 0.000 0.447 55 R N -0.058 120.388 120.500 -0.090 0.000 2.083 55 R HA -0.168 4.003 4.340 -0.282 0.000 0.237 55 R C 2.481 178.703 176.300 -0.131 0.000 1.137 55 R CA 1.573 57.628 56.100 -0.075 0.000 0.951 55 R CB -0.727 29.500 30.300 -0.121 0.000 0.851 55 R HN 0.543 nan 8.270 nan 0.000 0.434 56 A N 1.120 123.752 122.820 -0.314 0.000 1.892 56 A HA -0.206 3.945 4.320 -0.282 0.000 0.218 56 A C 2.167 179.616 177.584 -0.225 0.000 1.188 56 A CA 1.714 53.398 52.037 -0.589 0.000 0.631 56 A CB -0.473 17.800 19.000 -1.212 0.000 0.822 56 A HN 0.233 nan 8.150 nan 0.000 0.447 57 M N -0.732 118.834 119.600 -0.056 0.000 2.394 57 M HA -0.023 4.288 4.480 -0.282 0.000 0.264 57 M C 2.380 178.800 176.300 0.199 0.000 1.073 57 M CA 0.821 56.215 55.300 0.157 0.000 1.111 57 M CB -0.289 32.397 32.600 0.144 0.000 1.401 57 M HN 0.492 nan 8.290 nan 0.000 0.448 58 A N 1.295 124.169 122.820 0.090 0.000 1.917 58 A HA -0.118 4.033 4.320 -0.282 0.000 0.219 58 A C -0.352 177.247 177.584 0.026 0.000 1.182 58 A CA 1.533 53.603 52.037 0.056 0.000 0.633 58 A CB -1.963 17.054 19.000 0.029 0.000 0.819 58 A HN 0.334 nan 8.150 nan 0.000 0.448 59 P HA -0.052 nan 4.420 nan 0.000 0.230 59 P C 0.248 177.354 177.300 -0.324 0.000 1.158 59 P CA 0.836 63.797 63.100 -0.231 0.000 0.769 59 P CB -0.150 31.301 31.700 -0.415 0.000 0.807 60 Y N -1.500 118.817 120.300 0.028 0.000 2.457 60 Y HA 0.195 4.572 4.550 -0.288 0.000 0.263 60 Y C 1.241 177.156 175.900 0.025 0.000 1.164 60 Y CA -0.285 57.833 58.100 0.031 0.000 1.274 60 Y CB -0.129 38.353 38.460 0.037 0.000 1.097 60 Y HN -0.150 nan 8.280 nan 0.000 0.523 61 L N 0.690 121.991 121.223 0.129 0.000 2.379 61 L HA 0.271 4.442 4.340 -0.282 0.000 0.269 61 L C 0.311 177.215 176.870 0.057 0.000 1.084 61 L CA -0.805 54.088 54.840 0.088 0.000 0.802 61 L CB 0.935 43.034 42.059 0.068 0.000 1.175 61 L HN 0.031 nan 8.230 nan 0.000 0.448 62 E N 1.613 121.847 120.200 0.056 0.000 2.318 62 E HA 0.314 4.495 4.350 -0.282 0.000 0.265 62 E C -2.214 174.413 176.600 0.045 0.000 1.069 62 E CA -1.907 54.522 56.400 0.047 0.000 0.893 62 E CB 0.528 30.261 29.700 0.054 0.000 1.076 62 E HN 0.269 nan 8.360 nan 0.000 0.414 63 P HA 0.064 nan 4.420 nan 0.000 0.266 63 P C 0.523 177.850 177.300 0.046 0.000 1.195 63 P CA 0.832 63.951 63.100 0.033 0.000 0.768 63 P CB 0.383 32.100 31.700 0.029 0.000 0.838 64 G N 1.058 109.868 108.800 0.016 0.000 2.179 64 G HA2 -0.229 3.561 3.960 -0.282 0.000 0.260 64 G HA3 -0.229 3.561 3.960 -0.282 0.000 0.260 64 G C 0.000 174.865 174.900 -0.059 0.000 0.977 64 G CA -0.227 44.855 45.100 -0.030 0.000 0.641 64 G HN 0.561 nan 8.290 nan 0.000 0.533 65 E N -0.274 119.930 120.200 0.007 0.000 2.248 65 E HA 0.625 4.806 4.350 -0.282 0.000 0.272 65 E C 0.749 177.341 176.600 -0.013 0.000 1.008 65 E CA -0.008 56.400 56.400 0.013 0.000 0.856 65 E CB 1.605 31.336 29.700 0.052 0.000 1.120 65 E HN 0.438 nan 8.360 nan 0.000 0.397 66 G N 0.266 109.049 108.800 -0.028 0.000 2.976 66 G HA2 0.598 4.389 3.960 -0.282 0.000 0.276 66 G HA3 0.598 4.389 3.960 -0.282 0.000 0.276 66 G C -1.147 173.723 174.900 -0.050 0.000 1.207 66 G CA -0.375 44.703 45.100 -0.036 0.000 0.803 66 G HN 0.543 nan 8.290 nan 0.000 0.572 67 S N -1.532 114.124 115.700 -0.073 0.000 2.596 67 S HA 0.753 5.054 4.470 -0.282 0.000 0.270 67 S C -1.395 173.130 174.600 -0.126 0.000 1.155 67 S CA -0.781 57.367 58.200 -0.087 0.000 0.827 67 S CB 1.535 64.723 63.200 -0.020 0.000 1.130 67 S HN 0.647 nan 8.310 nan 0.000 0.467 68 L N 1.099 122.237 121.223 -0.142 0.000 2.342 68 L HA 0.739 4.909 4.340 -0.282 0.000 0.271 68 L C 0.754 177.597 176.870 -0.045 0.000 1.008 68 L CA -0.966 53.795 54.840 -0.130 0.000 0.818 68 L CB 1.873 43.804 42.059 -0.213 0.000 1.296 68 L HN 1.027 nan 8.230 nan 0.000 0.427 69 G N -0.466 108.349 108.800 0.024 0.000 2.380 69 G HA2 0.370 4.160 3.960 -0.282 0.000 0.262 69 G HA3 0.370 4.160 3.960 -0.282 0.000 0.262 69 G C 0.678 175.605 174.900 0.044 0.000 1.243 69 G CA 0.106 45.273 45.100 0.112 0.000 0.865 69 G HN 0.759 nan 8.290 nan 0.000 0.513 70 T N -1.503 113.046 114.554 -0.008 0.000 2.985 70 T HA 0.604 4.785 4.350 -0.282 0.000 0.254 70 T C 0.616 175.331 174.700 0.024 0.000 1.021 70 T CA 0.648 62.747 62.100 -0.001 0.000 0.957 70 T CB 0.420 69.272 68.868 -0.027 0.000 1.047 70 T HN 1.482 nan 8.240 nan 0.000 0.511 71 A N 0.395 123.246 122.820 0.053 0.000 2.594 71 A HA 0.724 4.874 4.320 -0.282 0.000 0.296 71 A C -2.149 175.557 177.584 0.202 0.000 1.056 71 A CA -0.833 51.256 52.037 0.087 0.000 0.693 71 A CB 1.194 20.223 19.000 0.048 0.000 1.278 71 A HN 0.410 nan 8.150 nan 0.000 0.408 72 I N 0.607 121.274 120.570 0.162 0.000 2.619 72 I HA 0.730 4.731 4.170 -0.282 0.000 0.292 72 I C -1.211 174.962 176.117 0.094 0.000 1.100 72 I CA -0.368 61.032 61.300 0.167 0.000 1.043 72 I CB 1.899 39.948 38.000 0.082 0.000 1.239 72 I HN 0.994 nan 8.210 nan 0.000 0.420 73 C N 8.676 128.030 119.300 0.089 0.000 2.789 73 C HA 0.825 5.116 4.460 -0.282 0.000 0.324 73 C C -1.181 173.844 174.990 0.059 0.000 1.042 73 C CA -0.207 58.850 59.018 0.065 0.000 1.396 73 C CB -0.453 27.326 27.740 0.064 0.000 1.870 73 C HN 0.732 nan 8.230 nan 0.000 0.470 74 V N 3.293 123.233 119.914 0.044 0.000 2.925 74 V HA 0.882 4.833 4.120 -0.282 0.000 0.311 74 V C 0.101 176.224 176.094 0.049 0.000 1.104 74 V CA -0.275 62.049 62.300 0.040 0.000 0.954 74 V CB 1.477 33.306 31.823 0.010 0.000 1.022 74 V HN 0.775 nan 8.190 nan 0.000 0.427 75 T N -0.375 114.216 114.554 0.062 0.000 2.816 75 T HA 0.529 4.709 4.350 -0.282 0.000 0.282 75 T C -0.283 174.500 174.700 0.138 0.000 0.993 75 T CA -0.134 62.019 62.100 0.087 0.000 0.994 75 T CB 0.821 69.737 68.868 0.079 0.000 1.025 75 T HN 1.175 nan 8.240 nan 0.000 0.529 76 H N 0.301 119.389 119.070 0.030 0.000 3.162 76 H HA 0.347 4.735 4.556 -0.280 0.000 0.309 76 H C 0.311 175.659 175.328 0.033 0.000 1.156 76 H CA -0.553 55.515 56.048 0.034 0.000 1.586 76 H CB 0.840 30.615 29.762 0.022 0.000 1.740 76 H HN 0.915 nan 8.280 nan 0.000 0.525 77 T N 0.870 115.526 114.554 0.170 0.000 3.003 77 T HA 0.518 4.698 4.350 -0.282 0.000 0.261 77 T C 0.458 175.172 174.700 0.024 0.000 1.003 77 T CA 0.185 62.323 62.100 0.062 0.000 0.917 77 T CB 0.799 69.707 68.868 0.066 0.000 1.084 77 T HN 0.405 nan 8.240 nan 0.000 0.522 78 A N 0.609 123.452 122.820 0.038 0.000 2.549 78 A HA 0.905 5.055 4.320 -0.282 0.000 0.297 78 A C -0.565 177.019 177.584 -0.001 0.000 1.061 78 A CA -0.706 51.333 52.037 0.003 0.000 0.690 78 A CB 1.312 20.314 19.000 0.005 0.000 1.287 78 A HN 0.661 nan 8.150 nan 0.000 0.402 79 A N 0.582 123.392 122.820 -0.017 0.000 2.295 79 A HA 0.818 4.969 4.320 -0.282 0.000 0.318 79 A C -0.013 177.612 177.584 0.068 0.000 1.134 79 A CA -0.325 51.719 52.037 0.012 0.000 0.827 79 A CB 0.588 19.582 19.000 -0.011 0.000 1.136 79 A HN 0.917 nan 8.150 nan 0.000 0.493 80 T N 4.104 118.739 114.554 0.135 0.000 2.890 80 T HA 0.574 4.755 4.350 -0.282 0.000 0.295 80 T C -2.812 171.940 174.700 0.086 0.000 0.993 80 T CA -0.792 61.368 62.100 0.100 0.000 0.979 80 T CB 1.594 70.530 68.868 0.114 0.000 0.967 80 T HN 0.582 nan 8.240 nan 0.000 0.441 81 P HA 0.422 nan 4.420 nan 0.000 0.278 81 P C -2.869 174.412 177.300 -0.031 0.000 1.258 81 P CA -2.112 61.000 63.100 0.021 0.000 0.811 81 P CB -0.247 31.457 31.700 0.006 0.000 1.063 82 P HA 0.088 nan 4.420 nan 0.000 0.266 82 P C 1.053 178.283 177.300 -0.116 0.000 1.193 82 P CA 1.367 64.406 63.100 -0.102 0.000 0.770 82 P CB -0.171 31.482 31.700 -0.079 0.000 0.836 83 G N 1.090 109.788 108.800 -0.171 0.000 2.284 83 G HA2 -0.200 3.591 3.960 -0.282 0.000 0.216 83 G HA3 -0.200 3.591 3.960 -0.282 0.000 0.216 83 G C -0.002 174.805 174.900 -0.154 0.000 1.009 83 G CA -0.393 44.616 45.100 -0.151 0.000 0.625 83 G HN 0.458 nan 8.290 nan 0.000 0.501 84 L N 1.980 123.113 121.223 -0.149 0.000 2.452 84 L HA 0.427 4.597 4.340 -0.282 0.000 0.267 84 L C 0.653 177.406 176.870 -0.195 0.000 1.188 84 L CA 0.088 54.844 54.840 -0.141 0.000 0.821 84 L CB 0.709 42.705 42.059 -0.104 0.000 1.102 84 L HN 0.124 nan 8.230 nan 0.000 0.470 85 T N 2.098 116.561 114.554 -0.151 0.000 2.729 85 T HA 0.270 4.450 4.350 -0.282 0.000 0.296 85 T C 0.009 174.643 174.700 -0.110 0.000 0.928 85 T CA -0.450 61.553 62.100 -0.162 0.000 1.045 85 T CB 0.916 69.708 68.868 -0.126 0.000 0.902 85 T HN 0.206 nan 8.240 nan 0.000 0.500 86 V N 4.970 124.805 119.914 -0.131 0.000 2.432 86 V HA 0.248 4.199 4.120 -0.282 0.000 0.271 86 V C 0.713 176.804 176.094 -0.005 0.000 1.046 86 V CA -0.422 61.847 62.300 -0.052 0.000 0.945 86 V CB 0.909 32.675 31.823 -0.096 0.000 0.992 86 V HN 0.898 nan 8.190 nan 0.000 0.471 87 T N 5.173 119.747 114.554 0.032 0.000 2.749 87 T HA 0.453 4.634 4.350 -0.282 0.000 0.287 87 T C -0.139 174.602 174.700 0.068 0.000 0.970 87 T CA -0.273 61.841 62.100 0.023 0.000 0.980 87 T CB 1.373 70.248 68.868 0.013 0.000 0.924 87 T HN 0.345 nan 8.240 nan 0.000 0.456 88 V N 4.360 124.317 119.914 0.072 0.000 2.407 88 V HA 0.364 4.314 4.120 -0.282 0.000 0.278 88 V C 0.526 176.667 176.094 0.078 0.000 1.037 88 V CA -0.557 61.793 62.300 0.083 0.000 0.900 88 V CB 1.544 33.413 31.823 0.077 0.000 0.983 88 V HN 0.925 nan 8.190 nan 0.000 0.459 89 T N 4.812 119.414 114.554 0.080 0.000 2.749 89 T HA 0.686 4.867 4.350 -0.282 0.000 0.287 89 T C 0.002 174.776 174.700 0.123 0.000 0.970 89 T CA -0.243 61.914 62.100 0.095 0.000 0.980 89 T CB 1.347 70.260 68.868 0.075 0.000 0.924 89 T HN 0.889 nan 8.240 nan 0.000 0.456 90 A N 3.198 126.127 122.820 0.182 0.000 2.342 90 A HA 0.738 4.888 4.320 -0.282 0.000 0.323 90 A C -0.416 177.461 177.584 0.488 0.000 1.125 90 A CA -0.775 51.426 52.037 0.273 0.000 0.785 90 A CB 1.118 20.165 19.000 0.079 0.000 1.221 90 A HN 0.806 nan 8.150 nan 0.000 0.463 91 E N 2.260 122.764 120.200 0.506 0.000 2.224 91 E HA 0.455 4.636 4.350 -0.282 0.000 0.265 91 E C -1.535 175.286 176.600 0.369 0.000 0.878 91 E CA -0.746 55.884 56.400 0.383 0.000 0.759 91 E CB 1.362 31.165 29.700 0.171 0.000 1.164 91 E HN 0.627 nan 8.360 nan 0.000 0.414 92 L N 5.020 126.351 121.223 0.180 0.000 2.410 92 L HA 0.231 4.401 4.340 -0.282 0.000 0.273 92 L C 0.821 177.561 176.870 -0.216 0.000 1.144 92 L CA 0.646 55.281 54.840 -0.343 0.000 0.863 92 L CB 0.504 42.315 42.059 -0.413 0.000 1.140 92 L HN 0.688 nan 8.230 nan 0.000 0.463 93 R N 1.976 122.321 120.500 -0.259 0.000 2.105 93 R HA 0.241 4.411 4.340 -0.282 0.000 0.214 93 R C -0.126 176.070 176.300 -0.173 0.000 1.091 93 R CA 0.854 56.863 56.100 -0.151 0.000 1.007 93 R CB 0.145 30.387 30.300 -0.096 0.000 0.912 93 R HN 0.823 nan 8.270 nan 0.000 0.450 94 S N -1.132 114.420 115.700 -0.248 0.000 2.567 94 S HA 0.457 4.758 4.470 -0.282 0.000 0.270 94 S C -1.063 173.388 174.600 -0.248 0.000 1.152 94 S CA -1.070 57.010 58.200 -0.201 0.000 0.835 94 S CB 2.231 65.350 63.200 -0.134 0.000 1.115 94 S HN -0.138 nan 8.310 nan 0.000 0.459 95 V N 1.056 120.858 119.914 -0.186 0.000 2.483 95 V HA 0.616 4.566 4.120 -0.282 0.000 0.297 95 V C -0.870 175.159 176.094 -0.108 0.000 1.027 95 V CA -0.388 61.813 62.300 -0.165 0.000 0.855 95 V CB 1.419 33.145 31.823 -0.162 0.000 0.995 95 V HN 0.981 nan 8.190 nan 0.000 0.424 96 E N 3.289 123.436 120.200 -0.089 0.000 2.402 96 E HA 0.570 4.751 4.350 -0.282 0.000 0.244 96 E C 0.662 177.233 176.600 -0.047 0.000 0.945 96 E CA 0.278 56.642 56.400 -0.061 0.000 0.774 96 E CB 1.687 31.354 29.700 -0.055 0.000 1.296 96 E HN 1.006 nan 8.360 nan 0.000 0.414 97 G N 3.541 112.318 108.800 -0.038 0.000 2.596 97 G HA2 -0.446 3.345 3.960 -0.282 0.000 0.304 97 G HA3 -0.446 3.345 3.960 -0.282 0.000 0.304 97 G C 0.872 175.756 174.900 -0.026 0.000 1.189 97 G CA 0.601 45.686 45.100 -0.026 0.000 0.986 97 G HN 0.628 nan 8.290 nan 0.000 0.548 98 R N 1.280 121.767 120.500 -0.021 0.000 2.310 98 R HA 0.201 4.371 4.340 -0.282 0.000 0.202 98 R C 1.243 177.525 176.300 -0.029 0.000 0.933 98 R CA 0.744 56.833 56.100 -0.018 0.000 1.054 98 R CB 0.134 30.426 30.300 -0.012 0.000 0.985 98 R HN 0.539 nan 8.270 nan 0.000 0.489 99 R N 1.273 121.747 120.500 -0.043 0.000 2.255 99 R HA 0.312 4.483 4.340 -0.282 0.000 0.326 99 R C -1.397 174.850 176.300 -0.088 0.000 0.986 99 R CA -0.567 55.500 56.100 -0.054 0.000 0.847 99 R CB 0.817 31.086 30.300 -0.052 0.000 1.111 99 R HN 0.041 nan 8.270 nan 0.000 0.452 100 L N 2.641 123.808 121.223 -0.094 0.000 2.341 100 L HA 0.435 4.606 4.340 -0.282 0.000 0.278 100 L C -0.616 176.100 176.870 -0.256 0.000 1.005 100 L CA -0.149 54.565 54.840 -0.211 0.000 0.818 100 L CB 2.337 44.295 42.059 -0.170 0.000 1.259 100 L HN 0.598 nan 8.230 nan 0.000 0.418 101 S N 1.451 116.903 115.700 -0.414 0.000 2.502 101 S HA 0.696 4.997 4.470 -0.282 0.000 0.304 101 S C -1.495 172.874 174.600 -0.386 0.000 1.097 101 S CA -0.586 57.465 58.200 -0.249 0.000 1.045 101 S CB 0.874 63.992 63.200 -0.137 0.000 1.019 101 S HN 0.393 nan 8.310 nan 0.000 0.481 102 W N 1.504 122.803 121.300 -0.002 0.000 2.864 102 W HA 0.616 5.117 4.660 -0.265 0.000 0.343 102 W C 0.138 176.698 176.519 0.068 0.000 1.109 102 W CA -0.868 56.508 57.345 0.052 0.000 1.192 102 W CB 0.828 30.345 29.460 0.094 0.000 1.426 102 W HN 0.250 nan 8.180 nan 0.000 0.529 103 R N 2.181 122.874 120.500 0.322 0.000 2.346 103 R HA 0.635 4.806 4.340 -0.282 0.000 0.311 103 R C -1.127 175.318 176.300 0.242 0.000 0.983 103 R CA -0.537 55.694 56.100 0.218 0.000 0.880 103 R CB 0.988 31.372 30.300 0.140 0.000 1.100 103 R HN 0.531 nan 8.270 nan 0.000 0.453 104 V N 0.380 120.403 119.914 0.180 0.000 2.914 104 V HA 0.849 4.800 4.120 -0.282 0.000 0.314 104 V C -0.394 175.758 176.094 0.098 0.000 1.084 104 V CA -0.825 61.555 62.300 0.133 0.000 0.963 104 V CB 1.966 33.841 31.823 0.087 0.000 1.025 104 V HN 0.876 nan 8.190 nan 0.000 0.432 105 S N 1.259 117.011 115.700 0.087 0.000 2.596 105 S HA 0.997 5.297 4.470 -0.282 0.000 0.270 105 S C -0.621 174.032 174.600 0.089 0.000 1.155 105 S CA -0.252 57.998 58.200 0.084 0.000 0.827 105 S CB 1.742 64.997 63.200 0.091 0.000 1.130 105 S HN 2.448 nan 8.310 nan 0.000 0.467 106 A N 0.671 123.553 122.820 0.103 0.000 2.539 106 A HA 0.869 5.020 4.320 -0.282 0.000 0.296 106 A C -1.295 176.390 177.584 0.168 0.000 1.073 106 A CA -0.605 51.506 52.037 0.124 0.000 0.700 106 A CB 1.362 20.430 19.000 0.113 0.000 1.296 106 A HN 1.249 nan 8.150 nan 0.000 0.405 107 H N 0.149 119.251 119.070 0.052 0.000 2.974 107 H HA 0.488 4.872 4.556 -0.286 0.000 0.366 107 H C -0.914 174.428 175.328 0.023 0.000 1.155 107 H CA -0.284 55.789 56.048 0.042 0.000 1.186 107 H CB 1.776 31.555 29.762 0.028 0.000 1.799 107 H HN 0.615 nan 8.280 nan 0.000 0.541 108 D N 2.636 123.001 120.400 -0.059 0.000 2.427 108 D HA 0.203 4.673 4.640 -0.282 0.000 0.224 108 D C 1.448 177.777 176.300 0.049 0.000 1.157 108 D CA 0.372 54.369 54.000 -0.005 0.000 0.828 108 D CB 0.372 41.143 40.800 -0.048 0.000 0.974 108 D HN 0.926 nan 8.370 nan 0.000 0.498 109 G N -0.940 108.028 108.800 0.279 0.000 2.268 109 G HA2 -0.338 3.452 3.960 -0.282 0.000 0.240 109 G HA3 -0.338 3.452 3.960 -0.282 0.000 0.240 109 G C 0.849 175.861 174.900 0.187 0.000 1.010 109 G CA 0.333 45.560 45.100 0.211 0.000 0.618 109 G HN 0.362 nan 8.290 nan 0.000 0.516 110 V N -0.038 119.881 119.914 0.009 0.000 3.029 110 V HA 0.328 4.279 4.120 -0.282 0.000 0.230 110 V C 0.517 176.523 176.094 -0.145 0.000 1.254 110 V CA 1.390 63.673 62.300 -0.028 0.000 1.276 110 V CB 0.482 32.282 31.823 -0.038 0.000 1.080 110 V HN 0.358 nan 8.190 nan 0.000 0.495 111 D N 0.182 120.361 120.400 -0.370 0.000 2.490 111 D HA 0.313 4.783 4.640 -0.282 0.000 0.232 111 D C -0.688 175.155 176.300 -0.762 0.000 1.053 111 D CA -0.423 53.328 54.000 -0.414 0.000 0.914 111 D CB 2.430 43.130 40.800 -0.167 0.000 1.431 111 D HN 0.258 nan 8.370 nan 0.000 0.483 112 E N 1.005 120.967 120.200 -0.396 0.000 2.417 112 E HA 0.075 4.255 4.350 -0.282 0.000 0.261 112 E C 0.831 177.413 176.600 -0.030 0.000 1.000 112 E CA 0.004 56.355 56.400 -0.082 0.000 0.919 112 E CB 0.422 30.183 29.700 0.102 0.000 0.955 112 E HN 0.491 nan 8.360 nan 0.000 0.455 113 I N 1.391 121.985 120.570 0.039 0.000 4.035 113 I HA 0.493 4.494 4.170 -0.282 0.000 0.321 113 I C 0.659 176.888 176.117 0.187 0.000 1.289 113 I CA -0.101 61.279 61.300 0.134 0.000 1.236 113 I CB 0.864 38.981 38.000 0.195 0.000 1.076 113 I HN 0.445 nan 8.210 nan 0.000 0.418 114 G N 0.574 109.444 108.800 0.116 0.000 2.411 114 G HA2 0.525 4.315 3.960 -0.282 0.000 0.295 114 G HA3 0.525 4.315 3.960 -0.282 0.000 0.295 114 G C -1.340 173.602 174.900 0.070 0.000 1.542 114 G CA 0.038 45.193 45.100 0.092 0.000 0.814 114 G HN 0.434 nan 8.290 nan 0.000 0.557 115 S N -1.105 114.633 115.700 0.064 0.000 2.587 115 S HA 1.000 5.301 4.470 -0.282 0.000 0.269 115 S C 0.128 174.766 174.600 0.063 0.000 1.154 115 S CA 0.361 58.601 58.200 0.065 0.000 0.824 115 S CB 1.703 64.947 63.200 0.073 0.000 1.118 115 S HN 2.706 nan 8.310 nan 0.000 0.462 116 G N 0.634 109.479 108.800 0.074 0.000 2.591 116 G HA2 0.504 4.294 3.960 -0.282 0.000 0.104 116 G HA3 0.504 4.294 3.960 -0.282 0.000 0.104 116 G C -0.678 174.285 174.900 0.106 0.000 1.097 116 G CA 0.293 45.440 45.100 0.078 0.000 1.076 116 G HN 1.865 nan 8.290 nan 0.000 0.485 117 T N -2.427 112.198 114.554 0.118 0.000 2.916 117 T HA 0.776 4.957 4.350 -0.282 0.000 0.292 117 T C -1.020 173.820 174.700 0.232 0.000 1.055 117 T CA -0.396 61.801 62.100 0.162 0.000 1.009 117 T CB 2.343 71.282 68.868 0.118 0.000 1.118 117 T HN 1.101 nan 8.240 nan 0.000 0.497 118 H N 0.405 119.566 119.070 0.152 0.000 2.954 118 H HA 0.498 4.885 4.556 -0.282 0.000 0.361 118 H C -1.588 173.881 175.328 0.236 0.000 1.122 118 H CA -0.574 55.559 56.048 0.143 0.000 1.217 118 H CB 2.098 31.910 29.762 0.083 0.000 1.776 118 H HN 0.683 nan 8.280 nan 0.000 0.533 119 E N 2.844 122.886 120.200 -0.263 0.000 2.277 119 E HA 0.493 4.674 4.350 -0.282 0.000 0.266 119 E C -0.674 175.704 176.600 -0.370 0.000 0.901 119 E CA -0.739 55.541 56.400 -0.200 0.000 0.782 119 E CB 2.245 31.899 29.700 -0.076 0.000 1.228 119 E HN 0.462 nan 8.360 nan 0.000 0.424 120 R N 0.631 121.047 120.500 -0.140 0.000 2.837 120 R HA 0.889 5.059 4.340 -0.282 0.000 0.271 120 R C -1.295 174.983 176.300 -0.037 0.000 0.993 120 R CA -1.325 54.724 56.100 -0.086 0.000 0.931 120 R CB 2.183 32.501 30.300 0.029 0.000 1.206 120 R HN 0.491 nan 8.270 nan 0.000 0.474 121 A N 1.490 124.282 122.820 -0.047 0.000 2.356 121 A HA 0.511 4.661 4.320 -0.282 0.000 0.310 121 A C -0.457 177.096 177.584 -0.052 0.000 1.075 121 A CA -0.691 51.319 52.037 -0.047 0.000 0.746 121 A CB 1.441 20.405 19.000 -0.059 0.000 1.221 121 A HN 0.384 nan 8.150 nan 0.000 0.443 122 V N 3.567 123.464 119.914 -0.028 0.000 2.572 122 V HA 0.294 4.244 4.120 -0.282 0.000 0.291 122 V C 0.363 176.435 176.094 -0.036 0.000 1.039 122 V CA 0.527 62.815 62.300 -0.020 0.000 1.055 122 V CB 0.054 31.882 31.823 0.009 0.000 0.969 122 V HN 0.741 nan 8.190 nan 0.000 0.482 123 I N 1.060 121.598 120.570 -0.053 0.000 2.892 123 I HA 0.550 4.551 4.170 -0.282 0.000 0.306 123 I C -0.201 175.941 176.117 0.042 0.000 1.078 123 I CA -0.891 60.380 61.300 -0.047 0.000 1.032 123 I CB 2.127 39.996 38.000 -0.219 0.000 1.229 123 I HN 0.605 nan 8.210 nan 0.000 0.435 124 H N 4.689 123.765 119.070 0.011 0.000 2.705 124 H HA 0.345 4.732 4.556 -0.281 0.000 0.291 124 H C 0.242 175.620 175.328 0.083 0.000 1.085 124 H CA -0.259 55.813 56.048 0.041 0.000 1.357 124 H CB 1.617 31.406 29.762 0.046 0.000 1.419 124 H HN 0.783 nan 8.280 nan 0.000 0.462 125 L N 3.617 124.649 121.223 -0.319 0.000 2.012 125 L HA -0.203 3.968 4.340 -0.282 0.000 0.210 125 L C 2.396 179.201 176.870 -0.108 0.000 1.073 125 L CA 1.503 56.264 54.840 -0.132 0.000 0.748 125 L CB -0.207 41.783 42.059 -0.115 0.000 0.891 125 L HN 0.681 nan 8.230 nan 0.000 0.431 126 E N -0.258 119.738 120.200 -0.340 0.000 2.106 126 E HA -0.247 3.934 4.350 -0.282 0.000 0.192 126 E C 2.183 178.827 176.600 0.074 0.000 0.984 126 E CA 0.960 57.304 56.400 -0.093 0.000 0.806 126 E CB 0.053 29.727 29.700 -0.042 0.000 0.750 126 E HN 0.311 nan 8.360 nan 0.000 0.458 127 K N 0.421 120.970 120.400 0.249 0.000 2.031 127 K HA -0.152 3.999 4.320 -0.282 0.000 0.205 127 K C 2.070 178.789 176.600 0.198 0.000 1.049 127 K CA 0.887 57.342 56.287 0.280 0.000 0.939 127 K CB -0.191 32.550 32.500 0.402 0.000 0.717 127 K HN 0.040 nan 8.250 nan 0.000 0.438 128 F N 2.854 122.840 119.950 0.060 0.000 2.126 128 F HA -0.228 4.130 4.527 -0.282 0.000 0.299 128 F C 1.815 177.620 175.800 0.008 0.000 1.096 128 F CA 1.642 59.658 58.000 0.027 0.000 1.255 128 F CB -0.401 38.607 39.000 0.013 0.000 0.997 128 F HN 0.138 nan 8.300 nan 0.000 0.479 129 N N 0.922 119.587 118.700 -0.058 0.000 2.104 129 N HA -0.201 4.370 4.740 -0.282 0.000 0.190 129 N C 2.056 177.470 175.510 -0.160 0.000 1.024 129 N CA 1.624 54.580 53.050 -0.156 0.000 0.853 129 N CB -0.894 37.572 38.487 -0.035 0.000 1.008 129 N HN 0.449 nan 8.380 nan 0.000 0.424 130 A N 1.479 124.253 122.820 -0.077 0.000 1.933 130 A HA -0.131 4.019 4.320 -0.282 0.000 0.218 130 A C 2.188 179.716 177.584 -0.093 0.000 1.175 130 A CA 1.329 53.330 52.037 -0.060 0.000 0.628 130 A CB -0.300 18.695 19.000 -0.008 0.000 0.814 130 A HN 0.267 nan 8.150 nan 0.000 0.444 131 K N -0.537 119.790 120.400 -0.122 0.000 2.025 131 K HA -0.036 4.115 4.320 -0.282 0.000 0.207 131 K C 1.889 178.368 176.600 -0.202 0.000 1.049 131 K CA 1.281 57.491 56.287 -0.129 0.000 0.933 131 K CB -0.400 32.045 32.500 -0.092 0.000 0.714 131 K HN 0.264 nan 8.250 nan 0.000 0.438 132 V N 1.735 121.424 119.914 -0.375 0.000 2.287 132 V HA -0.281 3.670 4.120 -0.282 0.000 0.248 132 V C 2.243 178.223 176.094 -0.190 0.000 1.053 132 V CA 1.709 63.799 62.300 -0.349 0.000 1.027 132 V CB -0.488 31.005 31.823 -0.549 0.000 0.646 132 V HN 0.300 nan 8.190 nan 0.000 0.447 133 R N -0.495 119.910 120.500 -0.159 0.000 2.139 133 R HA -0.232 3.939 4.340 -0.282 0.000 0.243 133 R C 2.260 178.515 176.300 -0.075 0.000 1.145 133 R CA 1.681 57.723 56.100 -0.097 0.000 0.976 133 R CB -0.261 29.993 30.300 -0.076 0.000 0.866 133 R HN 0.634 nan 8.270 nan 0.000 0.449 134 Q N 0.157 119.910 119.800 -0.078 0.000 2.389 134 Q HA -0.080 4.090 4.340 -0.282 0.000 0.204 134 Q C 1.516 177.486 176.000 -0.050 0.000 0.944 134 Q CA 0.882 56.652 55.803 -0.055 0.000 0.908 134 Q CB 0.303 29.013 28.738 -0.046 0.000 1.002 134 Q HN 0.342 nan 8.270 nan 0.000 0.493 135 K N -0.334 120.029 120.400 -0.062 0.000 2.374 135 K HA 0.137 4.287 4.320 -0.282 0.000 0.196 135 K C -0.185 176.389 176.600 -0.043 0.000 1.023 135 K CA 0.084 56.342 56.287 -0.047 0.000 1.103 135 K CB 0.433 32.907 32.500 -0.043 0.000 0.848 135 K HN -0.202 nan 8.250 nan 0.000 0.528 136 T N 4.891 119.416 114.554 -0.049 0.000 2.853 136 T HA 0.146 4.327 4.350 -0.282 0.000 0.298 136 T C -1.693 172.989 174.700 -0.030 0.000 0.978 136 T CA -1.072 61.004 62.100 -0.041 0.000 1.152 136 T CB 0.866 69.707 68.868 -0.044 0.000 0.914 136 T HN 0.335 nan 8.240 nan 0.000 0.539 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 137 P CB 0.000 31.690 31.700 -0.016 0.000 0.726