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 3kuv_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFASGF 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 0.000 176.087 176.300 -0.355 0.000 1.140 5 M CA 0.000 54.826 55.300 -0.790 0.000 0.988 5 M CB 0.000 32.095 32.600 -0.841 0.000 1.302 6 R N 1.496 121.848 120.500 -0.248 0.000 2.216 6 R HA 0.560 4.737 4.340 -0.272 0.000 0.332 6 R C -0.603 175.617 176.300 -0.133 0.000 1.056 6 R CA -0.745 55.282 56.100 -0.122 0.000 0.901 6 R CB 0.277 30.559 30.300 -0.031 0.000 1.039 6 R HN 0.347 nan 8.270 nan 0.000 0.456 7 V N 3.558 123.392 119.914 -0.133 0.000 2.599 7 V HA 0.155 4.111 4.120 -0.272 0.000 0.300 7 V C 1.564 177.613 176.094 -0.074 0.000 1.034 7 V CA 1.779 64.000 62.300 -0.132 0.000 1.115 7 V CB 0.795 32.543 31.823 -0.124 0.000 0.934 7 V HN 1.152 nan 8.190 nan 0.000 0.485 8 G N 3.437 112.202 108.800 -0.058 0.000 2.217 8 G HA2 -0.250 3.546 3.960 -0.272 0.000 0.246 8 G HA3 -0.250 3.546 3.960 -0.272 0.000 0.246 8 G C 0.287 175.200 174.900 0.022 0.000 0.990 8 G CA 0.292 45.385 45.100 -0.012 0.000 0.627 8 G HN 0.795 nan 8.290 nan 0.000 0.522 9 E N 1.008 121.224 120.200 0.027 0.000 2.376 9 E HA 0.422 4.609 4.350 -0.272 0.000 0.266 9 E C 0.470 177.153 176.600 0.139 0.000 1.009 9 E CA -0.354 56.092 56.400 0.076 0.000 0.902 9 E CB 0.293 30.040 29.700 0.077 0.000 0.972 9 E HN 0.452 nan 8.360 nan 0.000 0.439 10 R N 3.269 123.857 120.500 0.147 0.000 2.407 10 R HA 0.383 4.559 4.340 -0.272 0.000 0.303 10 R C -0.967 175.477 176.300 0.241 0.000 0.981 10 R CA -0.679 55.528 56.100 0.178 0.000 0.905 10 R CB 1.095 31.456 30.300 0.101 0.000 1.099 10 R HN 0.403 nan 8.270 nan 0.000 0.459 11 F N 1.552 121.567 119.950 0.109 0.000 2.520 11 F HA 0.406 4.733 4.527 -0.333 0.000 0.322 11 F C -0.509 175.321 175.800 0.051 0.000 1.103 11 F CA -0.544 57.505 58.000 0.082 0.000 0.926 11 F CB 1.938 40.992 39.000 0.091 0.000 1.154 11 F HN 0.515 nan 8.300 nan 0.000 0.453 12 T N 2.881 116.871 114.554 -0.939 0.000 2.823 12 T HA 0.374 4.560 4.350 -0.272 0.000 0.279 12 T C -1.317 172.743 174.700 -1.067 0.000 0.998 12 T CA -0.537 61.121 62.100 -0.736 0.000 0.994 12 T CB 1.224 69.871 68.868 -0.369 0.000 0.960 12 T HN 0.830 nan 8.240 nan 0.000 0.448 13 H N 2.542 121.212 119.070 -0.667 0.000 2.658 13 H HA 0.350 4.828 4.556 -0.129 0.000 0.337 13 H C -1.465 173.691 175.328 -0.287 0.000 1.009 13 H CA -0.614 55.150 56.048 -0.473 0.000 1.231 13 H CB 1.421 31.003 29.762 -0.301 0.000 1.508 13 H HN 0.695 nan 8.280 nan 0.000 0.517 14 D N 4.766 124.834 120.400 -0.553 0.000 2.192 14 D HA 0.208 4.685 4.640 -0.272 0.000 0.246 14 D C -0.965 175.108 176.300 -0.377 0.000 1.042 14 D CA -0.240 53.544 54.000 -0.361 0.000 0.847 14 D CB 2.088 42.738 40.800 -0.250 0.000 1.186 14 D HN 0.352 nan 8.370 nan 0.000 0.461 15 F N 1.904 121.610 119.950 -0.407 0.000 2.730 15 F HA 0.217 4.539 4.527 -0.342 0.000 0.335 15 F C -1.217 174.417 175.800 -0.276 0.000 1.212 15 F CA -0.783 57.006 58.000 -0.352 0.000 1.016 15 F CB 1.120 39.935 39.000 -0.308 0.000 1.290 15 F HN 0.024 nan 8.300 nan 0.000 0.495 16 V N 6.619 126.115 119.914 -0.697 0.000 2.479 16 V HA 0.123 4.079 4.120 -0.272 0.000 0.281 16 V C 0.111 175.593 176.094 -1.020 0.000 1.031 16 V CA -0.416 61.493 62.300 -0.652 0.000 1.038 16 V CB 0.816 32.372 31.823 -0.445 0.000 0.981 16 V HN 0.520 nan 8.190 nan 0.000 0.478 17 V N 9.753 129.231 119.914 -0.726 0.000 2.479 17 V HA 0.161 4.118 4.120 -0.272 0.000 0.281 17 V C -1.478 174.314 176.094 -0.504 0.000 1.031 17 V CA -0.891 61.006 62.300 -0.671 0.000 1.038 17 V CB 0.755 32.257 31.823 -0.536 0.000 0.981 17 V HN 0.781 nan 8.190 nan 0.000 0.478 18 P HA 0.348 nan 4.420 nan 0.000 0.280 18 P C -2.406 174.663 177.300 -0.385 0.000 1.272 18 P CA -2.137 60.700 63.100 -0.438 0.000 0.819 18 P CB 0.904 32.257 31.700 -0.578 0.000 1.122 19 P HA -0.157 nan 4.420 nan 0.000 0.218 19 P C 1.144 178.267 177.300 -0.296 0.000 1.148 19 P CA 1.578 64.591 63.100 -0.145 0.000 0.822 19 P CB -0.564 31.119 31.700 -0.027 0.000 0.784 20 H N -1.954 116.858 119.070 -0.431 0.000 2.566 20 H HA 0.232 4.623 4.556 -0.274 0.000 0.280 20 H C 0.378 175.366 175.328 -0.567 0.000 1.042 20 H CA 0.342 55.854 56.048 -0.893 0.000 1.168 20 H CB -0.206 29.233 29.762 -0.539 0.000 1.340 20 H HN 0.041 nan 8.280 nan 0.000 0.597 21 K N 1.829 121.929 120.400 -0.499 0.000 2.537 21 K HA 0.109 4.266 4.320 -0.272 0.000 0.206 21 K C 0.549 177.210 176.600 0.102 0.000 1.041 21 K CA 0.048 56.023 56.287 -0.520 0.000 1.090 21 K CB 0.979 33.252 32.500 -0.377 0.000 0.833 21 K HN 0.452 nan 8.250 nan 0.000 0.493 22 T N -3.042 111.657 114.554 0.241 0.000 2.816 22 T HA 0.192 4.378 4.350 -0.272 0.000 0.282 22 T C 1.768 176.689 174.700 0.368 0.000 0.993 22 T CA -0.691 61.607 62.100 0.329 0.000 0.994 22 T CB 1.262 70.303 68.868 0.289 0.000 1.025 22 T HN -0.194 nan 8.240 nan 0.000 0.529 23 V N 2.100 122.110 119.914 0.159 0.000 2.278 23 V HA -0.283 3.673 4.120 -0.272 0.000 0.251 23 V C 3.056 179.165 176.094 0.025 0.000 1.062 23 V CA 2.661 64.914 62.300 -0.079 0.000 1.038 23 V CB -1.202 30.439 31.823 -0.304 0.000 0.646 23 V HN 0.999 nan 8.190 nan 0.000 0.447 24 R N -0.378 120.186 120.500 0.107 0.000 2.159 24 R HA -0.210 3.967 4.340 -0.272 0.000 0.237 24 R C 2.027 178.372 176.300 0.076 0.000 1.131 24 R CA 2.140 58.302 56.100 0.103 0.000 0.982 24 R CB -0.812 29.506 30.300 0.030 0.000 0.868 24 R HN 0.597 nan 8.270 nan 0.000 0.453 25 H N 0.057 119.270 119.070 0.240 0.000 2.529 25 H HA 0.011 4.406 4.556 -0.268 0.000 0.277 25 H C 1.927 177.431 175.328 0.293 0.000 0.999 25 H CA 0.960 57.176 56.048 0.279 0.000 1.256 25 H CB 0.250 30.208 29.762 0.328 0.000 1.402 25 H HN 0.189 nan 8.280 nan 0.000 0.566 26 L N -0.007 121.406 121.223 0.318 0.000 2.056 26 L HA -0.118 4.058 4.340 -0.272 0.000 0.207 26 L C 0.004 176.769 176.870 -0.175 0.000 1.078 26 L CA 1.603 56.374 54.840 -0.116 0.000 0.749 26 L CB -0.022 41.836 42.059 -0.335 0.000 0.901 26 L HN 0.031 nan 8.230 nan 0.000 0.433 27 Y N -1.071 119.318 120.300 0.147 0.000 2.705 27 Y HA 0.327 4.714 4.550 -0.271 0.000 0.355 27 Y C -1.829 174.092 175.900 0.035 0.000 1.039 27 Y CA -1.907 56.218 58.100 0.042 0.000 1.233 27 Y CB 0.730 39.121 38.460 -0.113 0.000 1.103 27 Y HN 0.044 nan 8.280 nan 0.000 0.624 28 P HA -0.189 nan 4.420 nan 0.000 0.221 28 P C 1.133 178.464 177.300 0.052 0.000 1.145 28 P CA 1.325 64.459 63.100 0.057 0.000 0.795 28 P CB 0.377 32.095 31.700 0.031 0.000 0.775 29 E N -0.820 119.422 120.200 0.069 0.000 2.502 29 E HA 0.002 4.189 4.350 -0.272 0.000 0.194 29 E C 0.198 176.791 176.600 -0.012 0.000 1.062 29 E CA 0.273 56.696 56.400 0.038 0.000 0.867 29 E CB -0.321 29.409 29.700 0.050 0.000 0.888 29 E HN 0.037 nan 8.360 nan 0.000 0.510 30 S N 2.089 117.766 115.700 -0.039 0.000 2.420 30 S HA 0.289 4.596 4.470 -0.272 0.000 0.313 30 S C -1.886 172.675 174.600 -0.065 0.000 1.079 30 S CA -1.741 56.352 58.200 -0.178 0.000 1.104 30 S CB 1.449 64.323 63.200 -0.544 0.000 0.969 30 S HN -0.172 nan 8.310 nan 0.000 0.471 31 P HA -0.042 nan 4.420 nan 0.000 0.220 31 P C 0.792 178.137 177.300 0.074 0.000 1.148 31 P CA 0.924 64.035 63.100 0.019 0.000 0.803 31 P CB 0.220 31.924 31.700 0.006 0.000 0.782 32 E N -0.941 119.289 120.200 0.050 0.000 2.072 32 E HA -0.081 4.106 4.350 -0.272 0.000 0.191 32 E C 1.790 178.652 176.600 0.437 0.000 0.985 32 E CA 1.073 57.594 56.400 0.203 0.000 0.801 32 E CB -0.927 28.865 29.700 0.154 0.000 0.750 32 E HN 0.335 nan 8.360 nan 0.000 0.452 33 F N 0.054 120.004 119.950 -0.000 0.000 2.365 33 F HA -0.057 4.307 4.527 -0.272 0.000 0.300 33 F C 2.170 178.006 175.800 0.060 0.000 1.090 33 F CA 0.025 57.942 58.000 -0.138 0.000 1.408 33 F CB 0.004 38.873 39.000 -0.219 0.000 1.060 33 F HN 0.093 nan 8.300 nan 0.000 0.534 34 A N 0.906 123.883 122.820 0.261 0.000 2.067 34 A HA -0.194 3.963 4.320 -0.272 0.000 0.219 34 A C 1.799 179.493 177.584 0.183 0.000 1.158 34 A CA 1.541 53.679 52.037 0.169 0.000 0.661 34 A CB -0.655 18.406 19.000 0.101 0.000 0.801 34 A HN 0.582 nan 8.150 nan 0.000 0.452 35 E N -1.905 118.445 120.200 0.250 0.000 2.474 35 E HA 0.210 4.396 4.350 -0.272 0.000 0.195 35 E C -0.067 176.667 176.600 0.223 0.000 1.039 35 E CA -0.616 55.901 56.400 0.196 0.000 0.881 35 E CB -0.189 29.594 29.700 0.138 0.000 0.970 35 E HN 0.520 nan 8.360 nan 0.000 0.486 36 F N 2.460 122.446 119.950 0.060 0.000 2.403 36 F HA 0.254 4.618 4.527 -0.272 0.000 0.320 36 F C -1.528 174.287 175.800 0.024 0.000 1.176 36 F CA -2.577 55.439 58.000 0.027 0.000 1.206 36 F CB 0.357 39.345 39.000 -0.021 0.000 1.235 36 F HN -0.095 nan 8.300 nan 0.000 0.565 37 P HA -0.034 nan 4.420 nan 0.000 0.268 37 P C -0.961 176.425 177.300 0.144 0.000 1.208 37 P CA 0.004 63.165 63.100 0.101 0.000 0.777 37 P CB 0.417 32.148 31.700 0.053 0.000 0.875 38 E N 1.472 121.740 120.200 0.113 0.000 1.852 38 E HA 0.174 4.360 4.350 -0.272 0.000 0.276 38 E C -0.190 176.480 176.600 0.116 0.000 1.163 38 E CA 0.030 56.505 56.400 0.125 0.000 1.117 38 E CB -0.241 29.521 29.700 0.103 0.000 1.124 38 E HN 0.231 nan 8.360 nan 0.000 0.458 39 V N -1.221 118.777 119.914 0.139 0.000 2.962 39 V HA 0.477 4.434 4.120 -0.272 0.000 0.313 39 V C -0.085 176.136 176.094 0.212 0.000 1.099 39 V CA -1.401 60.987 62.300 0.147 0.000 0.971 39 V CB 1.711 33.602 31.823 0.113 0.000 1.028 39 V HN 0.305 nan 8.190 nan 0.000 0.430 40 F N 2.805 122.778 119.950 0.037 0.000 2.602 40 F HA 0.508 4.873 4.527 -0.270 0.000 0.385 40 F C 1.000 176.837 175.800 0.062 0.000 1.063 40 F CA 0.384 58.424 58.000 0.066 0.000 1.233 40 F CB 0.376 39.404 39.000 0.047 0.000 1.067 40 F HN 1.017 nan 8.300 nan 0.000 0.564 41 A N 4.641 127.380 122.820 -0.135 0.000 2.371 41 A HA 0.219 4.376 4.320 -0.272 0.000 0.257 41 A C 1.182 178.467 177.584 -0.499 0.000 1.089 41 A CA 0.197 52.074 52.037 -0.267 0.000 0.794 41 A CB 0.920 19.802 19.000 -0.196 0.000 1.029 41 A HN 0.972 nan 8.150 nan 0.000 0.488 42 S N 1.967 117.386 115.700 -0.468 0.000 2.374 42 S HA -0.128 4.178 4.470 -0.272 0.000 0.227 42 S C 1.869 176.302 174.600 -0.279 0.000 1.037 42 S CA 2.338 60.234 58.200 -0.506 0.000 1.024 42 S CB -0.654 62.329 63.200 -0.362 0.000 0.861 42 S HN 1.145 nan 8.310 nan 0.000 0.456 43 G N -0.400 108.233 108.800 -0.279 0.000 2.422 43 G HA2 -0.050 3.746 3.960 -0.272 0.000 0.218 43 G HA3 -0.050 3.746 3.960 -0.272 0.000 0.218 43 G C 1.098 175.836 174.900 -0.271 0.000 1.140 43 G CA 0.621 45.577 45.100 -0.239 0.000 0.775 43 G HN 0.554 nan 8.290 nan 0.000 0.545 44 F N 0.210 119.965 119.950 -0.325 0.000 2.186 44 F HA 0.139 4.505 4.527 -0.269 0.000 0.299 44 F C 2.697 178.243 175.800 -0.423 0.000 1.090 44 F CA 1.023 58.803 58.000 -0.367 0.000 1.307 44 F CB -0.387 38.348 39.000 -0.441 0.000 1.019 44 F HN 0.074 nan 8.300 nan 0.000 0.489 45 M N -0.412 118.892 119.600 -0.493 0.000 2.117 45 M HA -0.189 4.128 4.480 -0.272 0.000 0.262 45 M C 2.063 178.380 176.300 0.028 0.000 1.065 45 M CA 1.424 56.649 55.300 -0.125 0.000 1.114 45 M CB -0.217 32.338 32.600 -0.075 0.000 1.361 45 M HN 0.005 nan 8.290 nan 0.000 0.408 46 V N 0.277 120.182 119.914 -0.014 0.000 2.287 46 V HA -0.238 3.718 4.120 -0.272 0.000 0.248 46 V C 2.560 178.628 176.094 -0.045 0.000 1.053 46 V CA 2.197 64.481 62.300 -0.028 0.000 1.027 46 V CB -1.661 30.147 31.823 -0.024 0.000 0.646 46 V HN 0.725 nan 8.190 nan 0.000 0.447 47 G N -0.638 108.163 108.800 0.002 0.000 2.408 47 G HA2 -0.227 3.569 3.960 -0.272 0.000 0.217 47 G HA3 -0.227 3.569 3.960 -0.272 0.000 0.217 47 G C 1.567 176.524 174.900 0.094 0.000 1.150 47 G CA 0.985 46.106 45.100 0.034 0.000 0.776 47 G HN 0.441 nan 8.290 nan 0.000 0.542 48 L N 0.226 121.539 121.223 0.150 0.000 2.093 48 L HA 0.181 4.358 4.340 -0.272 0.000 0.208 48 L C 2.841 179.742 176.870 0.051 0.000 1.085 48 L CA 1.419 56.372 54.840 0.188 0.000 0.755 48 L CB -0.273 41.944 42.059 0.263 0.000 0.904 48 L HN 0.209 nan 8.230 nan 0.000 0.435 49 M N -1.079 118.521 119.600 -0.001 0.000 2.117 49 M HA -0.203 4.113 4.480 -0.272 0.000 0.262 49 M C 2.084 178.245 176.300 -0.232 0.000 1.065 49 M CA 1.684 56.915 55.300 -0.114 0.000 1.114 49 M CB -0.405 32.108 32.600 -0.145 0.000 1.361 49 M HN 0.273 nan 8.290 nan 0.000 0.408 50 E N -0.482 119.571 120.200 -0.244 0.000 2.058 50 E HA -0.255 3.932 4.350 -0.272 0.000 0.194 50 E C 1.767 178.337 176.600 -0.051 0.000 0.997 50 E CA 1.377 57.669 56.400 -0.180 0.000 0.801 50 E CB -0.332 29.320 29.700 -0.081 0.000 0.746 50 E HN 0.586 nan 8.360 nan 0.000 0.450 51 W N 1.707 122.858 121.300 -0.248 0.000 2.335 51 W HA -0.188 4.453 4.660 -0.032 0.000 0.311 51 W C 2.389 178.655 176.519 -0.421 0.000 1.213 51 W CA 1.780 58.947 57.345 -0.297 0.000 1.274 51 W CB -0.883 28.396 29.460 -0.302 0.000 1.148 51 W HN 0.045 nan 8.180 nan 0.000 0.498 52 A N -0.028 122.533 122.820 -0.431 0.000 1.873 52 A HA -0.295 3.861 4.320 -0.272 0.000 0.218 52 A C 2.228 179.668 177.584 -0.239 0.000 1.193 52 A CA 2.546 54.382 52.037 -0.334 0.000 0.629 52 A CB -1.509 17.398 19.000 -0.156 0.000 0.826 52 A HN 0.357 nan 8.150 nan 0.000 0.447 53 C N -1.333 117.726 119.300 -0.402 0.000 2.440 53 C HA -0.022 4.274 4.460 -0.272 0.000 0.278 53 C C 2.717 177.445 174.990 -0.437 0.000 1.295 53 C CA 0.802 59.339 59.018 -0.802 0.000 1.738 53 C CB -1.346 25.677 27.740 -1.196 0.000 1.987 53 C HN 0.461 nan 8.230 nan 0.000 0.492 54 V N 1.078 120.877 119.914 -0.193 0.000 2.332 54 V HA -0.251 3.706 4.120 -0.272 0.000 0.248 54 V C 2.627 178.675 176.094 -0.077 0.000 1.055 54 V CA 1.928 64.190 62.300 -0.063 0.000 1.038 54 V CB -0.647 31.189 31.823 0.022 0.000 0.651 54 V HN 0.520 nan 8.190 nan 0.000 0.450 55 R N -0.047 120.373 120.500 -0.133 0.000 2.081 55 R HA -0.107 4.070 4.340 -0.272 0.000 0.235 55 R C 2.437 178.459 176.300 -0.464 0.000 1.131 55 R CA 1.430 57.385 56.100 -0.242 0.000 0.960 55 R CB -0.581 29.571 30.300 -0.247 0.000 0.856 55 R HN 0.544 nan 8.270 nan 0.000 0.436 56 A N 0.815 123.259 122.820 -0.626 0.000 1.933 56 A HA -0.136 4.021 4.320 -0.272 0.000 0.218 56 A C 2.078 179.684 177.584 0.036 0.000 1.175 56 A CA 1.275 53.046 52.037 -0.443 0.000 0.628 56 A CB -0.323 18.533 19.000 -0.240 0.000 0.814 56 A HN 0.201 nan 8.150 nan 0.000 0.444 57 M N -0.820 118.842 119.600 0.103 0.000 2.492 57 M HA 0.014 4.330 4.480 -0.272 0.000 0.262 57 M C 2.309 178.748 176.300 0.232 0.000 1.090 57 M CA 0.695 56.142 55.300 0.245 0.000 1.110 57 M CB -0.163 32.557 32.600 0.200 0.000 1.407 57 M HN 0.504 nan 8.290 nan 0.000 0.470 58 A N 1.373 124.254 122.820 0.102 0.000 1.908 58 A HA -0.095 4.062 4.320 -0.272 0.000 0.218 58 A C -0.577 177.024 177.584 0.028 0.000 1.181 58 A CA 1.377 53.446 52.037 0.053 0.000 0.627 58 A CB -1.842 17.160 19.000 0.003 0.000 0.818 58 A HN 0.340 nan 8.150 nan 0.000 0.445 59 P HA 0.033 nan 4.420 nan 0.000 0.245 59 P C -0.021 177.084 177.300 -0.325 0.000 1.212 59 P CA 0.726 63.684 63.100 -0.236 0.000 0.774 59 P CB -0.155 31.300 31.700 -0.408 0.000 0.999 60 Y N -1.342 118.962 120.300 0.007 0.000 2.467 60 Y HA 0.248 4.631 4.550 -0.279 0.000 0.250 60 Y C 1.228 177.135 175.900 0.011 0.000 1.155 60 Y CA -0.458 57.648 58.100 0.010 0.000 1.249 60 Y CB 0.038 38.505 38.460 0.013 0.000 1.146 60 Y HN -0.181 nan 8.280 nan 0.000 0.524 61 L N 0.957 122.261 121.223 0.134 0.000 2.439 61 L HA 0.198 4.374 4.340 -0.272 0.000 0.261 61 L C 0.413 177.312 176.870 0.048 0.000 1.153 61 L CA -0.546 54.343 54.840 0.081 0.000 0.808 61 L CB 0.681 42.774 42.059 0.057 0.000 1.126 61 L HN 0.092 nan 8.230 nan 0.000 0.460 62 E N 1.437 121.663 120.200 0.045 0.000 2.312 62 E HA 0.314 4.501 4.350 -0.272 0.000 0.259 62 E C -2.208 174.407 176.600 0.025 0.000 1.122 62 E CA -2.061 54.361 56.400 0.036 0.000 0.922 62 E CB 0.189 29.919 29.700 0.049 0.000 1.109 62 E HN 0.273 nan 8.360 nan 0.000 0.442 63 P HA 0.088 nan 4.420 nan 0.000 0.264 63 P C 0.524 177.823 177.300 -0.001 0.000 1.193 63 P CA 0.958 64.064 63.100 0.009 0.000 0.763 63 P CB 0.360 32.070 31.700 0.017 0.000 0.810 64 G N 1.691 110.466 108.800 -0.042 0.000 2.176 64 G HA2 -0.220 3.576 3.960 -0.272 0.000 0.253 64 G HA3 -0.220 3.576 3.960 -0.272 0.000 0.253 64 G C 0.084 174.872 174.900 -0.188 0.000 0.979 64 G CA -0.286 44.736 45.100 -0.129 0.000 0.641 64 G HN 0.540 nan 8.290 nan 0.000 0.530 65 E N -0.211 119.942 120.200 -0.078 0.000 2.283 65 E HA 0.621 4.808 4.350 -0.272 0.000 0.267 65 E C 0.761 177.332 176.600 -0.048 0.000 1.045 65 E CA 0.042 56.410 56.400 -0.054 0.000 0.884 65 E CB 1.532 31.237 29.700 0.008 0.000 1.106 65 E HN 0.486 nan 8.360 nan 0.000 0.408 66 G N 0.033 108.804 108.800 -0.049 0.000 2.871 66 G HA2 0.552 4.348 3.960 -0.272 0.000 0.282 66 G HA3 0.552 4.348 3.960 -0.272 0.000 0.282 66 G C -1.204 173.662 174.900 -0.056 0.000 1.212 66 G CA -0.269 44.804 45.100 -0.045 0.000 0.812 66 G HN 0.550 nan 8.290 nan 0.000 0.547 67 S N -1.553 114.102 115.700 -0.075 0.000 2.596 67 S HA 0.794 5.100 4.470 -0.272 0.000 0.270 67 S C -1.472 173.054 174.600 -0.124 0.000 1.155 67 S CA -0.761 57.389 58.200 -0.084 0.000 0.827 67 S CB 1.640 64.832 63.200 -0.013 0.000 1.130 67 S HN 0.705 nan 8.310 nan 0.000 0.467 68 L N 0.995 122.140 121.223 -0.131 0.000 2.381 68 L HA 0.732 4.908 4.340 -0.272 0.000 0.268 68 L C 0.662 177.510 176.870 -0.036 0.000 0.997 68 L CA -0.960 53.810 54.840 -0.117 0.000 0.818 68 L CB 2.087 44.028 42.059 -0.198 0.000 1.310 68 L HN 1.035 nan 8.230 nan 0.000 0.416 69 G N -0.401 108.419 108.800 0.035 0.000 2.361 69 G HA2 0.358 4.154 3.960 -0.272 0.000 0.260 69 G HA3 0.358 4.154 3.960 -0.272 0.000 0.260 69 G C 0.712 175.644 174.900 0.053 0.000 1.261 69 G CA 0.180 45.346 45.100 0.109 0.000 0.897 69 G HN 0.762 nan 8.290 nan 0.000 0.499 70 T N -1.321 113.232 114.554 -0.002 0.000 3.001 70 T HA 0.602 4.789 4.350 -0.272 0.000 0.251 70 T C 0.665 175.385 174.700 0.034 0.000 1.040 70 T CA 0.631 62.737 62.100 0.010 0.000 0.985 70 T CB 0.440 69.301 68.868 -0.013 0.000 1.011 70 T HN 1.424 nan 8.240 nan 0.000 0.509 71 A N 0.276 123.133 122.820 0.061 0.000 2.599 71 A HA 0.755 4.912 4.320 -0.272 0.000 0.294 71 A C -2.027 175.681 177.584 0.206 0.000 1.055 71 A CA -0.863 51.231 52.037 0.096 0.000 0.683 71 A CB 1.066 20.100 19.000 0.056 0.000 1.278 71 A HN 0.437 nan 8.150 nan 0.000 0.412 72 I N 0.266 120.936 120.570 0.167 0.000 2.722 72 I HA 0.657 4.663 4.170 -0.272 0.000 0.295 72 I C -1.363 174.803 176.117 0.081 0.000 1.161 72 I CA -0.308 61.093 61.300 0.168 0.000 1.032 72 I CB 2.062 40.132 38.000 0.117 0.000 1.244 72 I HN 0.936 nan 8.210 nan 0.000 0.421 73 C N 8.562 127.901 119.300 0.065 0.000 3.078 73 C HA 0.744 5.040 4.460 -0.272 0.000 0.320 73 C C -1.119 173.869 174.990 -0.003 0.000 1.039 73 C CA -0.263 58.769 59.018 0.024 0.000 1.386 73 C CB -0.392 27.368 27.740 0.034 0.000 1.836 73 C HN 0.588 nan 8.230 nan 0.000 0.514 74 V N 3.102 122.978 119.914 -0.062 0.000 2.962 74 V HA 0.904 4.860 4.120 -0.272 0.000 0.313 74 V C 0.102 176.061 176.094 -0.225 0.000 1.099 74 V CA -0.281 61.951 62.300 -0.114 0.000 0.971 74 V CB 1.559 33.313 31.823 -0.114 0.000 1.028 74 V HN 0.742 nan 8.190 nan 0.000 0.430 75 T N -0.144 114.302 114.554 -0.180 0.000 2.902 75 T HA 0.598 4.785 4.350 -0.272 0.000 0.280 75 T C -0.465 174.051 174.700 -0.306 0.000 0.992 75 T CA -0.384 61.592 62.100 -0.208 0.000 1.015 75 T CB 0.940 69.773 68.868 -0.058 0.000 1.044 75 T HN 0.891 nan 8.240 nan 0.000 0.520 76 H N 1.176 120.265 119.070 0.031 0.000 2.991 76 H HA 0.355 4.746 4.556 -0.275 0.000 0.304 76 H C 0.729 176.078 175.328 0.034 0.000 1.040 76 H CA -0.453 55.616 56.048 0.036 0.000 1.410 76 H CB 1.382 31.161 29.762 0.028 0.000 1.529 76 H HN 0.945 nan 8.280 nan 0.000 0.509 77 T N -0.426 114.218 114.554 0.151 0.000 3.014 77 T HA 0.564 4.750 4.350 -0.272 0.000 0.250 77 T C 0.827 175.567 174.700 0.066 0.000 1.060 77 T CA 0.208 62.358 62.100 0.085 0.000 1.040 77 T CB 0.660 69.565 68.868 0.060 0.000 0.971 77 T HN 0.512 nan 8.240 nan 0.000 0.497 78 A N 0.286 123.150 122.820 0.073 0.000 2.606 78 A HA 0.875 5.031 4.320 -0.272 0.000 0.293 78 A C -1.072 176.544 177.584 0.055 0.000 1.082 78 A CA -0.696 51.367 52.037 0.043 0.000 0.685 78 A CB 1.007 20.011 19.000 0.007 0.000 1.284 78 A HN 0.704 nan 8.150 nan 0.000 0.408 79 A N 0.137 122.982 122.820 0.042 0.000 2.320 79 A HA 0.858 5.014 4.320 -0.272 0.000 0.334 79 A C -0.208 177.407 177.584 0.051 0.000 1.147 79 A CA -0.420 51.650 52.037 0.057 0.000 0.820 79 A CB 0.929 19.958 19.000 0.048 0.000 1.218 79 A HN 0.986 nan 8.150 nan 0.000 0.482 80 T N 4.129 118.736 114.554 0.089 0.000 2.847 80 T HA 0.580 4.767 4.350 -0.272 0.000 0.291 80 T C -2.800 171.931 174.700 0.051 0.000 0.998 80 T CA -0.841 61.289 62.100 0.050 0.000 0.967 80 T CB 1.585 70.482 68.868 0.048 0.000 0.954 80 T HN 0.575 nan 8.240 nan 0.000 0.441 81 P HA 0.377 nan 4.420 nan 0.000 0.276 81 P C -2.859 174.412 177.300 -0.049 0.000 1.252 81 P CA -1.970 61.130 63.100 0.001 0.000 0.802 81 P CB -0.353 31.341 31.700 -0.011 0.000 1.035 82 P HA 0.120 nan 4.420 nan 0.000 0.266 82 P C 1.000 178.224 177.300 -0.126 0.000 1.195 82 P CA 1.218 64.247 63.100 -0.118 0.000 0.768 82 P CB -0.129 31.517 31.700 -0.091 0.000 0.838 83 G N 1.153 109.845 108.800 -0.180 0.000 2.238 83 G HA2 -0.184 3.613 3.960 -0.272 0.000 0.217 83 G HA3 -0.184 3.613 3.960 -0.272 0.000 0.217 83 G C -0.032 174.769 174.900 -0.163 0.000 0.996 83 G CA -0.451 44.553 45.100 -0.160 0.000 0.632 83 G HN 0.440 nan 8.290 nan 0.000 0.503 84 L N 1.603 122.726 121.223 -0.166 0.000 2.439 84 L HA 0.527 4.703 4.340 -0.272 0.000 0.261 84 L C 0.597 177.341 176.870 -0.210 0.000 1.153 84 L CA -0.204 54.542 54.840 -0.156 0.000 0.808 84 L CB 1.017 43.000 42.059 -0.128 0.000 1.126 84 L HN 0.101 nan 8.230 nan 0.000 0.460 85 T N 1.451 115.904 114.554 -0.168 0.000 2.744 85 T HA 0.314 4.500 4.350 -0.272 0.000 0.291 85 T C -0.133 174.487 174.700 -0.134 0.000 0.957 85 T CA -0.411 61.579 62.100 -0.183 0.000 1.002 85 T CB 1.297 70.078 68.868 -0.144 0.000 0.919 85 T HN 0.170 nan 8.240 nan 0.000 0.468 86 V N 4.611 124.436 119.914 -0.149 0.000 2.406 86 V HA 0.293 4.249 4.120 -0.272 0.000 0.272 86 V C 0.592 176.668 176.094 -0.030 0.000 1.043 86 V CA -0.359 61.898 62.300 -0.072 0.000 0.915 86 V CB 1.247 33.007 31.823 -0.106 0.000 0.988 86 V HN 0.931 nan 8.190 nan 0.000 0.466 87 T N 5.171 119.725 114.554 -0.000 0.000 2.758 87 T HA 0.458 4.644 4.350 -0.272 0.000 0.285 87 T C -0.202 174.507 174.700 0.016 0.000 0.981 87 T CA -0.276 61.805 62.100 -0.031 0.000 0.965 87 T CB 1.354 70.191 68.868 -0.052 0.000 0.927 87 T HN 0.333 nan 8.240 nan 0.000 0.448 88 V N 4.212 124.134 119.914 0.014 0.000 2.439 88 V HA 0.388 4.345 4.120 -0.272 0.000 0.282 88 V C 0.520 176.607 176.094 -0.012 0.000 1.039 88 V CA -0.521 61.803 62.300 0.039 0.000 0.913 88 V CB 1.593 33.457 31.823 0.068 0.000 0.983 88 V HN 0.914 nan 8.190 nan 0.000 0.460 89 T N 4.727 119.289 114.554 0.013 0.000 2.758 89 T HA 0.676 4.863 4.350 -0.272 0.000 0.285 89 T C -0.034 174.716 174.700 0.082 0.000 0.981 89 T CA -0.241 61.869 62.100 0.015 0.000 0.965 89 T CB 1.341 70.218 68.868 0.016 0.000 0.927 89 T HN 0.887 nan 8.240 nan 0.000 0.448 90 A N 3.300 126.203 122.820 0.140 0.000 2.331 90 A HA 0.726 4.882 4.320 -0.272 0.000 0.320 90 A C -0.351 177.453 177.584 0.367 0.000 1.138 90 A CA -0.732 51.443 52.037 0.230 0.000 0.790 90 A CB 0.966 20.037 19.000 0.117 0.000 1.206 90 A HN 0.803 nan 8.150 nan 0.000 0.470 91 E N 2.386 122.831 120.200 0.408 0.000 2.218 91 E HA 0.434 4.620 4.350 -0.272 0.000 0.263 91 E C -1.476 175.282 176.600 0.263 0.000 0.879 91 E CA -0.752 55.824 56.400 0.293 0.000 0.762 91 E CB 1.305 31.104 29.700 0.165 0.000 1.166 91 E HN 0.633 nan 8.360 nan 0.000 0.415 92 L N 4.988 126.247 121.223 0.060 0.000 2.410 92 L HA 0.197 4.374 4.340 -0.272 0.000 0.273 92 L C 0.781 177.494 176.870 -0.262 0.000 1.144 92 L CA 0.754 55.347 54.840 -0.411 0.000 0.863 92 L CB 0.452 42.183 42.059 -0.547 0.000 1.140 92 L HN 0.676 nan 8.230 nan 0.000 0.463 93 R N 2.043 122.363 120.500 -0.300 0.000 2.146 93 R HA 0.250 4.427 4.340 -0.272 0.000 0.206 93 R C -0.161 176.019 176.300 -0.199 0.000 1.049 93 R CA 0.793 56.787 56.100 -0.177 0.000 1.029 93 R CB 0.168 30.402 30.300 -0.111 0.000 0.949 93 R HN 0.815 nan 8.270 nan 0.000 0.471 94 S N -1.153 114.376 115.700 -0.285 0.000 2.578 94 S HA 0.404 4.711 4.470 -0.272 0.000 0.272 94 S C -1.117 173.317 174.600 -0.275 0.000 1.145 94 S CA -1.063 57.000 58.200 -0.228 0.000 0.835 94 S CB 2.105 65.212 63.200 -0.155 0.000 1.104 94 S HN -0.145 nan 8.310 nan 0.000 0.458 95 V N 1.298 121.088 119.914 -0.208 0.000 2.483 95 V HA 0.609 4.565 4.120 -0.272 0.000 0.297 95 V C -0.924 175.099 176.094 -0.119 0.000 1.027 95 V CA -0.365 61.826 62.300 -0.182 0.000 0.855 95 V CB 1.417 33.129 31.823 -0.186 0.000 0.995 95 V HN 0.974 nan 8.190 nan 0.000 0.424 96 E N 3.469 123.611 120.200 -0.098 0.000 2.402 96 E HA 0.584 4.770 4.350 -0.272 0.000 0.244 96 E C 0.687 177.257 176.600 -0.051 0.000 0.945 96 E CA 0.328 56.689 56.400 -0.066 0.000 0.774 96 E CB 1.609 31.273 29.700 -0.061 0.000 1.296 96 E HN 0.979 nan 8.360 nan 0.000 0.414 97 G N 3.428 112.203 108.800 -0.041 0.000 2.596 97 G HA2 -0.461 3.336 3.960 -0.272 0.000 0.304 97 G HA3 -0.461 3.336 3.960 -0.272 0.000 0.304 97 G C 0.947 175.832 174.900 -0.026 0.000 1.189 97 G CA 0.668 45.752 45.100 -0.026 0.000 0.986 97 G HN 0.630 nan 8.290 nan 0.000 0.548 98 R N 1.154 121.643 120.500 -0.019 0.000 2.299 98 R HA 0.207 4.384 4.340 -0.272 0.000 0.197 98 R C 1.374 177.660 176.300 -0.024 0.000 0.971 98 R CA 0.834 56.926 56.100 -0.013 0.000 1.030 98 R CB 0.119 30.416 30.300 -0.005 0.000 0.932 98 R HN 0.524 nan 8.270 nan 0.000 0.477 99 R N 1.241 121.718 120.500 -0.038 0.000 2.265 99 R HA 0.310 4.486 4.340 -0.272 0.000 0.319 99 R C -1.373 174.876 176.300 -0.085 0.000 1.006 99 R CA -0.545 55.525 56.100 -0.050 0.000 0.880 99 R CB 0.774 31.044 30.300 -0.050 0.000 1.077 99 R HN 0.042 nan 8.270 nan 0.000 0.454 100 L N 2.565 123.736 121.223 -0.087 0.000 2.362 100 L HA 0.440 4.617 4.340 -0.272 0.000 0.275 100 L C -0.671 176.043 176.870 -0.260 0.000 0.998 100 L CA -0.172 54.542 54.840 -0.210 0.000 0.820 100 L CB 2.339 44.315 42.059 -0.139 0.000 1.270 100 L HN 0.589 nan 8.230 nan 0.000 0.415 101 S N 1.299 116.728 115.700 -0.451 0.000 2.500 101 S HA 0.753 5.059 4.470 -0.272 0.000 0.301 101 S C -1.581 172.766 174.600 -0.422 0.000 1.092 101 S CA -0.602 57.440 58.200 -0.263 0.000 1.030 101 S CB 1.067 64.176 63.200 -0.152 0.000 1.031 101 S HN 0.417 nan 8.310 nan 0.000 0.483 102 W N 1.168 122.466 121.300 -0.003 0.000 2.950 102 W HA 0.593 5.100 4.660 -0.255 0.000 0.340 102 W C -0.031 176.521 176.519 0.056 0.000 1.139 102 W CA -0.922 56.446 57.345 0.038 0.000 1.188 102 W CB 1.088 30.602 29.460 0.089 0.000 1.426 102 W HN 0.413 nan 8.180 nan 0.000 0.531 103 R N 2.013 122.679 120.500 0.276 0.000 2.312 103 R HA 0.661 4.838 4.340 -0.272 0.000 0.311 103 R C -0.863 175.568 176.300 0.217 0.000 1.004 103 R CA -0.482 55.736 56.100 0.196 0.000 0.902 103 R CB 0.936 31.309 30.300 0.122 0.000 1.073 103 R HN 0.484 nan 8.270 nan 0.000 0.457 104 V N 0.753 120.766 119.914 0.166 0.000 2.823 104 V HA 0.835 4.791 4.120 -0.272 0.000 0.312 104 V C -0.650 175.501 176.094 0.094 0.000 1.072 104 V CA -0.702 61.674 62.300 0.127 0.000 0.937 104 V CB 1.823 33.705 31.823 0.098 0.000 1.013 104 V HN 0.924 nan 8.190 nan 0.000 0.430 105 S N 1.497 117.249 115.700 0.085 0.000 2.596 105 S HA 0.991 5.297 4.470 -0.272 0.000 0.270 105 S C -0.637 174.019 174.600 0.093 0.000 1.155 105 S CA -0.285 57.966 58.200 0.085 0.000 0.827 105 S CB 1.706 64.953 63.200 0.078 0.000 1.130 105 S HN 2.474 nan 8.310 nan 0.000 0.467 106 A N 1.262 124.153 122.820 0.118 0.000 2.520 106 A HA 0.826 4.983 4.320 -0.272 0.000 0.298 106 A C -1.307 176.389 177.584 0.188 0.000 1.051 106 A CA -0.512 51.609 52.037 0.140 0.000 0.690 106 A CB 1.452 20.548 19.000 0.160 0.000 1.281 106 A HN 1.048 nan 8.150 nan 0.000 0.402 107 H N 1.156 120.247 119.070 0.035 0.000 2.895 107 H HA 0.422 4.812 4.556 -0.276 0.000 0.373 107 H C -1.217 174.110 175.328 -0.001 0.000 1.174 107 H CA -0.086 55.974 56.048 0.021 0.000 1.144 107 H CB 2.413 32.180 29.762 0.008 0.000 1.793 107 H HN 0.738 nan 8.280 nan 0.000 0.551 108 D N 1.402 121.734 120.400 -0.113 0.000 2.424 108 D HA 0.191 4.667 4.640 -0.272 0.000 0.220 108 D C 1.384 177.669 176.300 -0.024 0.000 1.150 108 D CA 0.397 54.360 54.000 -0.063 0.000 0.831 108 D CB 0.250 40.990 40.800 -0.099 0.000 0.981 108 D HN 0.922 nan 8.370 nan 0.000 0.500 109 G N -0.739 108.159 108.800 0.163 0.000 2.284 109 G HA2 -0.351 3.445 3.960 -0.272 0.000 0.247 109 G HA3 -0.351 3.445 3.960 -0.272 0.000 0.247 109 G C 0.900 175.865 174.900 0.108 0.000 1.012 109 G CA 0.422 45.623 45.100 0.168 0.000 0.618 109 G HN 0.361 nan 8.290 nan 0.000 0.521 110 V N -0.061 119.794 119.914 -0.099 0.000 2.854 110 V HA 0.321 4.277 4.120 -0.272 0.000 0.236 110 V C 0.652 176.616 176.094 -0.217 0.000 1.157 110 V CA 1.490 63.731 62.300 -0.097 0.000 1.187 110 V CB 0.369 32.143 31.823 -0.083 0.000 0.949 110 V HN 0.347 nan 8.190 nan 0.000 0.488 111 D N 0.105 120.245 120.400 -0.432 0.000 2.490 111 D HA 0.392 4.869 4.640 -0.272 0.000 0.232 111 D C -0.690 175.183 176.300 -0.711 0.000 1.053 111 D CA -0.424 53.338 54.000 -0.396 0.000 0.914 111 D CB 2.363 43.060 40.800 -0.171 0.000 1.431 111 D HN 0.258 nan 8.370 nan 0.000 0.483 112 E N 0.786 120.832 120.200 -0.257 0.000 2.376 112 E HA 0.085 4.272 4.350 -0.272 0.000 0.266 112 E C 0.615 177.210 176.600 -0.008 0.000 1.009 112 E CA 0.147 56.555 56.400 0.014 0.000 0.902 112 E CB 0.324 30.114 29.700 0.149 0.000 0.972 112 E HN 0.539 nan 8.360 nan 0.000 0.439 113 I N 1.267 121.865 120.570 0.047 0.000 4.227 113 I HA 0.571 4.577 4.170 -0.272 0.000 0.334 113 I C 0.675 176.877 176.117 0.142 0.000 1.341 113 I CA -0.109 61.241 61.300 0.084 0.000 1.123 113 I CB 0.625 38.688 38.000 0.105 0.000 1.097 113 I HN 0.479 nan 8.210 nan 0.000 0.399 114 G N 0.900 109.776 108.800 0.127 0.000 2.377 114 G HA2 0.493 4.290 3.960 -0.272 0.000 0.297 114 G HA3 0.493 4.290 3.960 -0.272 0.000 0.297 114 G C -1.346 173.603 174.900 0.081 0.000 1.547 114 G CA 0.076 45.242 45.100 0.109 0.000 0.833 114 G HN 0.449 nan 8.290 nan 0.000 0.583 115 S N -1.017 114.708 115.700 0.042 0.000 2.567 115 S HA 1.009 5.315 4.470 -0.272 0.000 0.270 115 S C 0.066 174.682 174.600 0.027 0.000 1.152 115 S CA 0.420 58.648 58.200 0.047 0.000 0.835 115 S CB 1.690 64.922 63.200 0.053 0.000 1.115 115 S HN 2.750 nan 8.310 nan 0.000 0.459 116 G N 0.736 109.564 108.800 0.047 0.000 2.513 116 G HA2 0.536 4.332 3.960 -0.272 0.000 0.182 116 G HA3 0.536 4.332 3.960 -0.272 0.000 0.182 116 G C -0.721 174.229 174.900 0.084 0.000 1.190 116 G CA 0.213 45.341 45.100 0.047 0.000 0.987 116 G HN 1.858 nan 8.290 nan 0.000 0.479 117 T N -2.499 112.114 114.554 0.097 0.000 2.916 117 T HA 0.790 4.976 4.350 -0.272 0.000 0.292 117 T C -0.941 173.891 174.700 0.220 0.000 1.055 117 T CA -0.445 61.743 62.100 0.147 0.000 1.009 117 T CB 2.311 71.242 68.868 0.106 0.000 1.118 117 T HN 1.109 nan 8.240 nan 0.000 0.497 118 H N 0.331 119.489 119.070 0.147 0.000 3.029 118 H HA 0.487 4.880 4.556 -0.272 0.000 0.358 118 H C -1.642 173.832 175.328 0.243 0.000 1.129 118 H CA -0.592 55.545 56.048 0.148 0.000 1.230 118 H CB 2.079 31.904 29.762 0.104 0.000 1.827 118 H HN 0.688 nan 8.280 nan 0.000 0.530 119 E N 2.847 122.905 120.200 -0.236 0.000 2.256 119 E HA 0.495 4.682 4.350 -0.272 0.000 0.267 119 E C -0.737 175.641 176.600 -0.370 0.000 0.892 119 E CA -0.745 55.547 56.400 -0.180 0.000 0.775 119 E CB 2.394 32.054 29.700 -0.066 0.000 1.207 119 E HN 0.456 nan 8.360 nan 0.000 0.420 120 R N 0.656 121.071 120.500 -0.141 0.000 2.837 120 R HA 0.898 5.074 4.340 -0.272 0.000 0.271 120 R C -1.295 174.988 176.300 -0.028 0.000 0.993 120 R CA -1.352 54.697 56.100 -0.085 0.000 0.931 120 R CB 2.193 32.510 30.300 0.029 0.000 1.206 120 R HN 0.491 nan 8.270 nan 0.000 0.474 121 A N 1.467 124.266 122.820 -0.035 0.000 2.343 121 A HA 0.490 4.647 4.320 -0.272 0.000 0.308 121 A C -0.461 177.098 177.584 -0.040 0.000 1.092 121 A CA -0.665 51.351 52.037 -0.035 0.000 0.751 121 A CB 1.387 20.361 19.000 -0.044 0.000 1.203 121 A HN 0.381 nan 8.150 nan 0.000 0.452 122 V N 3.551 123.454 119.914 -0.018 0.000 2.655 122 V HA 0.294 4.250 4.120 -0.272 0.000 0.300 122 V C 0.318 176.396 176.094 -0.026 0.000 1.044 122 V CA 0.562 62.854 62.300 -0.014 0.000 1.095 122 V CB 0.301 32.131 31.823 0.012 0.000 0.952 122 V HN 0.745 nan 8.190 nan 0.000 0.485 123 I N 1.113 121.657 120.570 -0.044 0.000 2.828 123 I HA 0.527 4.534 4.170 -0.272 0.000 0.302 123 I C -0.242 175.898 176.117 0.038 0.000 1.101 123 I CA -0.861 60.418 61.300 -0.034 0.000 1.031 123 I CB 2.070 39.952 38.000 -0.197 0.000 1.231 123 I HN 0.588 nan 8.210 nan 0.000 0.427 124 H N 5.487 124.574 119.070 0.027 0.000 2.782 124 H HA 0.330 4.723 4.556 -0.271 0.000 0.285 124 H C 0.397 175.778 175.328 0.088 0.000 1.093 124 H CA -0.080 55.997 56.048 0.049 0.000 1.410 124 H CB 1.482 31.276 29.762 0.054 0.000 1.439 124 H HN 0.807 nan 8.280 nan 0.000 0.469 125 L N 3.662 124.751 121.223 -0.224 0.000 2.013 125 L HA -0.239 3.937 4.340 -0.272 0.000 0.212 125 L C 2.337 179.235 176.870 0.047 0.000 1.073 125 L CA 1.654 56.466 54.840 -0.046 0.000 0.753 125 L CB -0.220 41.791 42.059 -0.080 0.000 0.890 125 L HN 0.656 nan 8.230 nan 0.000 0.432 126 E N -0.176 119.978 120.200 -0.077 0.000 2.077 126 E HA -0.261 3.925 4.350 -0.272 0.000 0.193 126 E C 2.188 178.914 176.600 0.210 0.000 0.989 126 E CA 1.145 57.601 56.400 0.094 0.000 0.800 126 E CB -0.012 29.762 29.700 0.125 0.000 0.746 126 E HN 0.325 nan 8.360 nan 0.000 0.452 127 K N 0.391 121.047 120.400 0.427 0.000 2.026 127 K HA -0.186 3.971 4.320 -0.272 0.000 0.208 127 K C 2.012 178.731 176.600 0.198 0.000 1.048 127 K CA 1.210 57.661 56.287 0.274 0.000 0.929 127 K CB -0.189 32.463 32.500 0.254 0.000 0.713 127 K HN 0.050 nan 8.250 nan 0.000 0.439 128 F N 2.277 122.290 119.950 0.106 0.000 2.102 128 F HA -0.191 4.173 4.527 -0.271 0.000 0.298 128 F C 2.055 177.876 175.800 0.035 0.000 1.105 128 F CA 1.788 59.822 58.000 0.056 0.000 1.239 128 F CB -0.608 38.419 39.000 0.044 0.000 0.991 128 F HN 0.176 nan 8.300 nan 0.000 0.474 129 N N 0.540 119.255 118.700 0.025 0.000 2.094 129 N HA -0.235 4.341 4.740 -0.272 0.000 0.191 129 N C 1.958 177.392 175.510 -0.126 0.000 1.023 129 N CA 1.397 54.393 53.050 -0.091 0.000 0.857 129 N CB -0.259 38.244 38.487 0.026 0.000 1.013 129 N HN 0.425 nan 8.380 nan 0.000 0.426 130 A N 1.076 123.865 122.820 -0.053 0.000 1.930 130 A HA -0.102 4.055 4.320 -0.272 0.000 0.217 130 A C 2.169 179.701 177.584 -0.087 0.000 1.175 130 A CA 1.106 53.114 52.037 -0.048 0.000 0.627 130 A CB -0.267 18.730 19.000 -0.004 0.000 0.815 130 A HN 0.328 nan 8.150 nan 0.000 0.443 131 K N -0.468 119.858 120.400 -0.122 0.000 2.097 131 K HA -0.031 4.126 4.320 -0.272 0.000 0.205 131 K C 1.870 178.347 176.600 -0.204 0.000 1.050 131 K CA 1.220 57.424 56.287 -0.138 0.000 0.938 131 K CB -0.330 32.099 32.500 -0.119 0.000 0.718 131 K HN 0.284 nan 8.250 nan 0.000 0.442 132 V N 1.593 121.291 119.914 -0.360 0.000 2.287 132 V HA -0.315 3.641 4.120 -0.272 0.000 0.248 132 V C 2.867 178.854 176.094 -0.179 0.000 1.053 132 V CA 2.506 64.603 62.300 -0.338 0.000 1.027 132 V CB -0.846 30.697 31.823 -0.467 0.000 0.646 132 V HN 0.443 nan 8.190 nan 0.000 0.447 133 R N -0.510 119.902 120.500 -0.146 0.000 2.152 133 R HA -0.194 3.982 4.340 -0.272 0.000 0.232 133 R C 1.937 178.197 176.300 -0.068 0.000 1.117 133 R CA 1.908 57.956 56.100 -0.086 0.000 0.981 133 R CB -1.030 29.231 30.300 -0.065 0.000 0.870 133 R HN 0.737 nan 8.270 nan 0.000 0.451 134 Q N -0.127 119.629 119.800 -0.074 0.000 2.389 134 Q HA -0.017 4.160 4.340 -0.272 0.000 0.204 134 Q C 1.838 177.810 176.000 -0.047 0.000 0.944 134 Q CA 1.312 57.084 55.803 -0.052 0.000 0.908 134 Q CB 0.328 29.038 28.738 -0.047 0.000 1.002 134 Q HN 0.804 nan 8.270 nan 0.000 0.493 135 K N -0.236 120.129 120.400 -0.059 0.000 2.374 135 K HA 0.134 4.291 4.320 -0.272 0.000 0.196 135 K C -0.130 176.448 176.600 -0.037 0.000 1.023 135 K CA 0.083 56.344 56.287 -0.044 0.000 1.103 135 K CB 0.466 32.941 32.500 -0.042 0.000 0.848 135 K HN -0.199 nan 8.250 nan 0.000 0.528 136 T N 4.304 118.833 114.554 -0.042 0.000 2.888 136 T HA 0.167 4.354 4.350 -0.272 0.000 0.301 136 T C -1.990 172.695 174.700 -0.024 0.000 1.001 136 T CA -1.049 61.032 62.100 -0.033 0.000 1.147 136 T CB 0.883 69.729 68.868 -0.036 0.000 0.931 136 T HN 0.269 nan 8.240 nan 0.000 0.541 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 137 P CB 0.000 31.693 31.700 -0.011 0.000 0.726