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 2xzm_1_K DATA FIRST_RESID 12 DATA SEQUENCE EVISYGPPNV GANENVFGVC HIMATWNDTF IHVTDLSGRE TLVRVTGGMK DATA SEQUENCE VKADREESSP YAAMQAAIDV VNRCKELKIN ALHIKLRAKG GVETKQPGPG DATA SEQUENCE AQSALRALAR SGMKIGRIED VTPIPTDSTR REGGRRGRRL 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.598 176.600 -0.004 0.000 1.382 12 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 12 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 13 V N 1.961 121.874 119.914 -0.003 0.000 2.843 13 V HA 0.137 4.257 4.120 -0.000 0.000 0.305 13 V C 0.376 176.461 176.094 -0.015 0.000 1.065 13 V CA 0.490 62.792 62.300 0.004 0.000 1.116 13 V CB 0.171 31.999 31.823 0.009 0.000 0.968 13 V HN 0.401 nan 8.190 nan 0.000 0.487 14 I N 3.160 123.727 120.570 -0.006 0.000 2.578 14 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 14 I C 0.673 176.712 176.117 -0.130 0.000 1.156 14 I CA 0.027 61.278 61.300 -0.082 0.000 1.165 14 I CB 0.318 38.283 38.000 -0.059 0.000 1.567 14 I HN 0.614 nan 8.210 nan 0.000 0.546 15 S N 1.614 117.259 115.700 -0.091 0.000 2.572 15 S HA 0.037 4.507 4.470 -0.000 0.000 0.262 15 S C 0.320 174.802 174.600 -0.198 0.000 1.375 15 S CA 0.482 58.669 58.200 -0.022 0.000 0.996 15 S CB 0.640 63.830 63.200 -0.016 0.000 0.892 15 S HN 0.460 nan 8.310 nan 0.000 0.562 16 Y N -0.625 119.676 120.300 0.001 0.000 2.563 16 Y HA 0.300 4.850 4.550 -0.000 0.000 0.250 16 Y C 1.507 177.409 175.900 0.003 0.000 1.126 16 Y CA -0.193 57.909 58.100 0.003 0.000 1.231 16 Y CB -0.136 38.328 38.460 0.005 0.000 1.288 16 Y HN 0.776 nan 8.280 nan 0.000 0.537 17 G N 3.124 111.983 108.800 0.099 0.000 2.484 17 G HA2 0.189 4.149 3.960 -0.000 0.000 0.235 17 G HA3 0.189 4.149 3.960 -0.000 0.000 0.235 17 G C -2.120 172.799 174.900 0.031 0.000 1.282 17 G CA -0.754 44.382 45.100 0.060 0.000 0.857 17 G HN -0.066 nan 8.290 nan 0.000 0.571 18 P HA 0.011 nan 4.420 nan 0.000 0.268 18 P C -2.294 175.002 177.300 -0.006 0.000 1.189 18 P CA -0.740 62.369 63.100 0.014 0.000 0.771 18 P CB 0.076 31.786 31.700 0.017 0.000 0.822 19 P HA 0.055 nan 4.420 nan 0.000 0.238 19 P C -0.745 176.543 177.300 -0.020 0.000 1.729 19 P CA 0.488 63.573 63.100 -0.025 0.000 1.055 19 P CB -0.450 31.235 31.700 -0.026 0.000 1.980 20 N N 1.097 119.785 118.700 -0.020 0.000 2.655 20 N HA 0.152 4.892 4.740 -0.000 0.000 0.277 20 N C -0.303 175.192 175.510 -0.025 0.000 1.177 20 N CA -0.304 52.734 53.050 -0.020 0.000 0.882 20 N CB 1.958 40.435 38.487 -0.017 0.000 1.481 20 N HN -0.100 nan 8.380 nan 0.000 0.547 21 V N -0.134 119.764 119.914 -0.026 0.000 3.602 21 V HA 0.923 5.043 4.120 -0.000 0.000 0.285 21 V C 0.779 176.854 176.094 -0.032 0.000 1.187 21 V CA -0.463 61.820 62.300 -0.029 0.000 0.940 21 V CB 1.386 33.193 31.823 -0.027 0.000 1.250 21 V HN 0.844 nan 8.190 nan 0.000 0.455 22 G N -0.624 108.157 108.800 -0.033 0.000 3.084 22 G HA2 0.354 4.314 3.960 -0.000 0.000 0.543 22 G HA3 0.354 4.314 3.960 -0.000 0.000 0.543 22 G C -0.035 174.841 174.900 -0.040 0.000 1.239 22 G CA -0.057 45.023 45.100 -0.034 0.000 1.190 22 G HN 1.308 nan 8.290 nan 0.000 0.549 23 A N 1.649 124.448 122.820 -0.035 0.000 2.247 23 A HA 0.230 4.550 4.320 -0.000 0.000 0.205 23 A C 1.375 178.934 177.584 -0.042 0.000 1.261 23 A CA 1.245 53.260 52.037 -0.037 0.000 0.853 23 A CB -0.169 18.814 19.000 -0.029 0.000 0.793 23 A HN 0.623 nan 8.150 nan 0.000 0.487 24 N N -0.726 117.947 118.700 -0.045 0.000 2.217 24 N HA 0.073 4.813 4.740 -0.000 0.000 0.239 24 N C -0.767 174.708 175.510 -0.059 0.000 1.330 24 N CA 0.005 53.026 53.050 -0.048 0.000 0.838 24 N CB 0.706 39.172 38.487 -0.035 0.000 1.287 24 N HN 0.644 nan 8.380 nan 0.000 0.498 25 E N 1.235 121.393 120.200 -0.069 0.000 2.186 25 E HA 0.257 4.607 4.350 -0.000 0.000 0.255 25 E C -0.905 175.623 176.600 -0.119 0.000 0.881 25 E CA -0.521 55.832 56.400 -0.080 0.000 0.752 25 E CB 0.655 30.320 29.700 -0.058 0.000 1.176 25 E HN 0.008 nan 8.360 nan 0.000 0.421 26 N N 2.378 120.972 118.700 -0.178 0.000 2.520 26 N HA 0.147 4.887 4.740 -0.000 0.000 0.273 26 N C -0.623 174.695 175.510 -0.320 0.000 1.155 26 N CA -0.027 52.847 53.050 -0.294 0.000 0.967 26 N CB 1.607 39.820 38.487 -0.457 0.000 1.092 26 N HN 0.159 nan 8.380 nan 0.000 0.457 27 V N 2.618 122.353 119.914 -0.297 0.000 2.547 27 V HA 0.453 4.573 4.120 -0.000 0.000 0.299 27 V C -0.374 175.584 176.094 -0.226 0.000 1.040 27 V CA -0.652 61.536 62.300 -0.187 0.000 0.913 27 V CB 0.917 32.688 31.823 -0.087 0.000 0.992 27 V HN 0.379 nan 8.190 nan 0.000 0.449 28 F N 1.930 121.825 119.950 -0.091 0.000 2.482 28 F HA 0.812 5.339 4.527 -0.000 0.000 0.331 28 F C 0.589 176.318 175.800 -0.118 0.000 1.115 28 F CA -1.101 56.798 58.000 -0.168 0.000 0.955 28 F CB 2.098 40.965 39.000 -0.221 0.000 1.136 28 F HN 0.586 nan 8.300 nan 0.000 0.452 29 G N 2.750 111.637 108.800 0.145 0.000 2.666 29 G HA2 0.511 4.471 3.960 -0.000 0.000 0.303 29 G HA3 0.511 4.471 3.960 -0.000 0.000 0.303 29 G C -1.801 173.095 174.900 -0.006 0.000 1.412 29 G CA -0.608 44.525 45.100 0.056 0.000 0.979 29 G HN 0.413 nan 8.290 nan 0.000 0.507 30 V N 2.309 122.208 119.914 -0.025 0.000 2.372 30 V HA 0.156 4.276 4.120 -0.000 0.000 0.261 30 V C 0.363 176.317 176.094 -0.233 0.000 1.055 30 V CA -0.571 61.662 62.300 -0.112 0.000 0.930 30 V CB 0.743 32.476 31.823 -0.149 0.000 1.031 30 V HN 0.801 nan 8.190 nan 0.000 0.479 31 C N 8.101 127.300 119.300 -0.167 0.000 2.281 31 C HA 0.401 4.861 4.460 -0.000 0.000 0.336 31 C C 0.471 175.367 174.990 -0.157 0.000 1.217 31 C CA -0.757 58.199 59.018 -0.104 0.000 1.730 31 C CB -1.162 26.575 27.740 -0.004 0.000 2.338 31 C HN 0.826 nan 8.230 nan 0.000 0.521 32 H N 5.802 124.921 119.070 0.081 0.000 2.580 32 H HA 0.448 5.004 4.556 -0.000 0.000 0.322 32 H C -0.280 175.107 175.328 0.100 0.000 1.082 32 H CA 0.100 56.192 56.048 0.073 0.000 1.383 32 H CB 1.049 30.856 29.762 0.074 0.000 1.450 32 H HN 0.608 nan 8.280 nan 0.000 0.505 33 I N 4.147 124.812 120.570 0.158 0.000 2.497 33 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 33 I C -0.275 175.880 176.117 0.063 0.000 1.060 33 I CA -0.230 61.138 61.300 0.113 0.000 1.071 33 I CB 1.829 39.866 38.000 0.061 0.000 1.216 33 I HN 0.367 nan 8.210 nan 0.000 0.442 34 M N 6.308 125.940 119.600 0.054 0.000 2.088 34 M HA 0.652 5.132 4.480 -0.000 0.000 0.346 34 M C -0.698 175.585 176.300 -0.028 0.000 1.111 34 M CA -0.347 54.925 55.300 -0.047 0.000 1.017 34 M CB 1.222 33.693 32.600 -0.215 0.000 1.568 34 M HN 0.666 nan 8.290 nan 0.000 0.445 35 A N 4.819 127.599 122.820 -0.067 0.000 2.511 35 A HA 0.540 4.860 4.320 -0.000 0.000 0.340 35 A C -0.137 177.333 177.584 -0.191 0.000 1.396 35 A CA -0.557 51.413 52.037 -0.112 0.000 0.887 35 A CB 0.207 19.117 19.000 -0.151 0.000 1.145 35 A HN 0.810 nan 8.150 nan 0.000 0.497 36 T N 0.308 114.789 114.554 -0.121 0.000 2.770 36 T HA 0.189 4.539 4.350 -0.000 0.000 0.281 36 T C 0.404 174.996 174.700 -0.180 0.000 0.981 36 T CA 0.323 62.371 62.100 -0.087 0.000 0.955 36 T CB 0.355 69.241 68.868 0.030 0.000 1.060 36 T HN 0.688 nan 8.240 nan 0.000 0.531 37 W N 0.808 122.125 121.300 0.029 0.000 3.388 37 W HA 0.287 4.947 4.660 -0.000 0.000 0.324 37 W C 1.456 177.996 176.519 0.035 0.000 1.250 37 W CA -0.443 56.919 57.345 0.029 0.000 1.809 37 W CB -0.055 29.417 29.460 0.020 0.000 1.083 37 W HN 0.516 nan 8.180 nan 0.000 0.685 38 N N -1.249 117.556 118.700 0.175 0.000 2.804 38 N HA 0.002 4.742 4.740 -0.000 0.000 0.250 38 N C -0.312 175.260 175.510 0.102 0.000 1.024 38 N CA 0.577 53.709 53.050 0.136 0.000 0.995 38 N CB 0.273 38.836 38.487 0.126 0.000 1.690 38 N HN -0.073 nan 8.380 nan 0.000 0.515 39 D N 0.152 120.621 120.400 0.114 0.000 2.490 39 D HA 0.457 5.097 4.640 -0.000 0.000 0.232 39 D C -1.040 175.360 176.300 0.167 0.000 1.053 39 D CA 0.003 54.087 54.000 0.140 0.000 0.914 39 D CB 2.528 43.464 40.800 0.227 0.000 1.431 39 D HN -0.112 nan 8.370 nan 0.000 0.483 40 T N 1.117 115.773 114.554 0.169 0.000 2.893 40 T HA 0.558 4.908 4.350 -0.000 0.000 0.291 40 T C -0.821 174.066 174.700 0.313 0.000 1.028 40 T CA -0.456 61.760 62.100 0.193 0.000 0.995 40 T CB 0.876 69.771 68.868 0.045 0.000 1.051 40 T HN 0.130 nan 8.240 nan 0.000 0.470 41 F N 1.416 121.342 119.950 -0.040 0.000 2.561 41 F HA 0.717 5.244 4.527 -0.000 0.000 0.321 41 F C -0.112 175.677 175.800 -0.018 0.000 1.065 41 F CA -1.640 56.337 58.000 -0.039 0.000 0.934 41 F CB 1.499 40.486 39.000 -0.021 0.000 1.215 41 F HN 0.309 nan 8.300 nan 0.000 0.471 42 I N 3.034 123.683 120.570 0.131 0.000 2.534 42 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 42 I C -1.253 174.933 176.117 0.116 0.000 1.094 42 I CA -0.431 60.935 61.300 0.109 0.000 1.055 42 I CB 1.831 39.853 38.000 0.035 0.000 1.225 42 I HN 0.492 nan 8.210 nan 0.000 0.435 43 H N 5.097 124.256 119.070 0.149 0.000 2.690 43 H HA 0.710 5.265 4.556 -0.000 0.000 0.368 43 H C -1.336 174.089 175.328 0.161 0.000 1.150 43 H CA -0.606 55.542 56.048 0.168 0.000 1.174 43 H CB 2.782 32.683 29.762 0.232 0.000 1.684 43 H HN 0.191 nan 8.280 nan 0.000 0.538 44 V N 3.028 123.169 119.914 0.379 0.000 2.709 44 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 44 V C -0.338 175.842 176.094 0.143 0.000 1.062 44 V CA -0.457 61.952 62.300 0.181 0.000 0.901 44 V CB 2.146 34.040 31.823 0.118 0.000 1.003 44 V HN 0.916 nan 8.190 nan 0.000 0.425 45 T N 2.116 116.721 114.554 0.085 0.000 2.802 45 T HA 0.285 4.635 4.350 -0.000 0.000 0.311 45 T C -1.326 173.407 174.700 0.056 0.000 1.405 45 T CA -0.831 61.309 62.100 0.067 0.000 1.016 45 T CB 1.648 70.555 68.868 0.065 0.000 1.352 45 T HN 0.866 nan 8.240 nan 0.000 0.498 46 D N 1.281 121.712 120.400 0.051 0.000 2.429 46 D HA -0.055 4.585 4.640 -0.000 0.000 0.233 46 D C 1.041 177.372 176.300 0.052 0.000 1.202 46 D CA -0.105 53.925 54.000 0.051 0.000 0.879 46 D CB 0.917 41.742 40.800 0.043 0.000 1.212 46 D HN 0.494 nan 8.370 nan 0.000 0.465 47 L N 0.182 121.439 121.223 0.057 0.000 2.711 47 L HA -0.069 4.271 4.340 -0.000 0.000 0.242 47 L C 1.824 178.714 176.870 0.034 0.000 1.153 47 L CA 0.403 55.275 54.840 0.053 0.000 0.898 47 L CB -0.910 41.196 42.059 0.079 0.000 1.044 47 L HN 0.398 nan 8.230 nan 0.000 0.437 48 S N -1.547 114.175 115.700 0.037 0.000 2.559 48 S HA 0.196 4.666 4.470 -0.000 0.000 0.226 48 S C 1.432 176.051 174.600 0.031 0.000 1.030 48 S CA 0.359 58.575 58.200 0.026 0.000 0.956 48 S CB 0.579 63.793 63.200 0.022 0.000 0.900 48 S HN 0.435 nan 8.310 nan 0.000 0.510 49 G N 1.998 110.829 108.800 0.051 0.000 2.356 49 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 49 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 49 G C 0.396 175.294 174.900 -0.003 0.000 1.022 49 G CA 0.599 45.735 45.100 0.061 0.000 0.961 49 G HN 0.590 nan 8.290 nan 0.000 0.510 50 R N -0.796 119.703 120.500 -0.002 0.000 2.509 50 R HA 0.165 4.505 4.340 -0.000 0.000 0.297 50 R C -0.233 176.060 176.300 -0.012 0.000 0.951 50 R CA -0.052 56.039 56.100 -0.015 0.000 1.103 50 R CB 0.492 30.789 30.300 -0.005 0.000 1.283 50 R HN 0.347 nan 8.270 nan 0.000 0.534 51 E N 1.130 121.327 120.200 -0.006 0.000 2.325 51 E HA 0.154 4.504 4.350 -0.000 0.000 0.248 51 E C -1.238 175.365 176.600 0.004 0.000 0.912 51 E CA -0.275 56.126 56.400 0.002 0.000 0.782 51 E CB 2.191 31.899 29.700 0.013 0.000 1.264 51 E HN -0.018 nan 8.360 nan 0.000 0.417 52 T N 3.573 118.130 114.554 0.003 0.000 2.916 52 T HA 0.208 4.558 4.350 -0.000 0.000 0.303 52 T C 1.407 176.149 174.700 0.070 0.000 1.025 52 T CA 0.296 62.417 62.100 0.035 0.000 1.142 52 T CB 0.614 69.544 68.868 0.103 0.000 0.947 52 T HN 0.318 nan 8.240 nan 0.000 0.544 53 L N 2.496 123.780 121.223 0.103 0.000 3.076 53 L HA 0.397 4.737 4.340 -0.000 0.000 0.173 53 L C 0.190 177.117 176.870 0.096 0.000 1.343 53 L CA -0.340 54.548 54.840 0.080 0.000 0.894 53 L CB -0.247 41.854 42.059 0.070 0.000 1.372 53 L HN 0.302 nan 8.230 nan 0.000 0.565 54 V N 1.074 121.060 119.914 0.121 0.000 2.481 54 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 54 V C -0.155 176.000 176.094 0.102 0.000 1.042 54 V CA -0.454 61.898 62.300 0.086 0.000 0.928 54 V CB 1.376 33.236 31.823 0.061 0.000 0.986 54 V HN 0.418 nan 8.190 nan 0.000 0.462 55 R N 3.537 124.012 120.500 -0.042 0.000 2.713 55 R HA 0.587 4.927 4.340 -0.000 0.000 0.282 55 R C -2.349 173.827 176.300 -0.207 0.000 1.472 55 R CA -0.273 55.681 56.100 -0.243 0.000 1.060 55 R CB 1.635 31.723 30.300 -0.352 0.000 1.237 55 R HN 0.529 nan 8.270 nan 0.000 0.484 56 V N 3.484 123.292 119.914 -0.177 0.000 2.407 56 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 56 V C 0.187 176.155 176.094 -0.210 0.000 1.018 56 V CA -0.654 61.545 62.300 -0.167 0.000 0.842 56 V CB 1.619 33.377 31.823 -0.108 0.000 0.996 56 V HN 0.809 nan 8.190 nan 0.000 0.426 57 T N 0.974 115.361 114.554 -0.278 0.000 2.888 57 T HA 0.535 4.885 4.350 -0.000 0.000 0.284 57 T C 1.416 175.989 174.700 -0.212 0.000 1.017 57 T CA 0.120 62.015 62.100 -0.341 0.000 1.022 57 T CB 1.840 70.327 68.868 -0.636 0.000 1.013 57 T HN 0.747 nan 8.240 nan 0.000 0.465 58 G N 1.230 109.939 108.800 -0.152 0.000 2.507 58 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.221 58 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.221 58 G C 1.484 176.334 174.900 -0.083 0.000 1.119 58 G CA 0.838 45.882 45.100 -0.094 0.000 0.751 58 G HN 1.113 nan 8.290 nan 0.000 0.574 59 G N 0.683 109.419 108.800 -0.107 0.000 2.422 59 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 59 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 59 G C 1.799 176.654 174.900 -0.076 0.000 1.146 59 G CA 0.930 45.982 45.100 -0.080 0.000 0.769 59 G HN 0.479 nan 8.290 nan 0.000 0.547 60 M N -0.126 119.409 119.600 -0.108 0.000 2.630 60 M HA 0.135 4.615 4.480 -0.000 0.000 0.254 60 M C 1.859 178.117 176.300 -0.070 0.000 1.092 60 M CA 0.736 55.982 55.300 -0.090 0.000 1.087 60 M CB 0.212 32.744 32.600 -0.114 0.000 1.453 60 M HN -0.051 nan 8.290 nan 0.000 0.509 61 K N -0.317 120.041 120.400 -0.069 0.000 2.354 61 K HA 0.298 4.618 4.320 -0.000 0.000 0.194 61 K C 0.083 176.689 176.600 0.010 0.000 1.045 61 K CA 0.434 56.685 56.287 -0.060 0.000 1.026 61 K CB 0.905 33.331 32.500 -0.124 0.000 0.866 61 K HN 0.123 nan 8.250 nan 0.000 0.530 62 V N -0.089 119.840 119.914 0.026 0.000 3.182 62 V HA 0.262 4.382 4.120 -0.000 0.000 0.308 62 V C 0.672 176.788 176.094 0.037 0.000 1.240 62 V CA -0.865 61.476 62.300 0.069 0.000 1.063 62 V CB 2.459 34.350 31.823 0.114 0.000 1.076 62 V HN -0.158 nan 8.190 nan 0.000 0.446 63 K N 0.769 121.192 120.400 0.039 0.000 2.141 63 K HA 0.416 4.736 4.320 -0.000 0.000 0.202 63 K C 0.821 177.433 176.600 0.021 0.000 1.045 63 K CA 0.994 57.295 56.287 0.023 0.000 0.971 63 K CB 0.078 32.590 32.500 0.019 0.000 0.795 63 K HN 0.748 nan 8.250 nan 0.000 0.459 64 A N 2.472 125.308 122.820 0.025 0.000 2.409 64 A HA 0.033 4.353 4.320 -0.000 0.000 0.267 64 A C 0.130 177.731 177.584 0.029 0.000 1.127 64 A CA -0.338 51.713 52.037 0.024 0.000 0.795 64 A CB 0.167 19.181 19.000 0.023 0.000 1.061 64 A HN 0.165 nan 8.150 nan 0.000 0.502 65 D N 2.169 122.584 120.400 0.026 0.000 2.271 65 D HA -0.212 4.428 4.640 -0.000 0.000 0.207 65 D C 1.950 178.274 176.300 0.040 0.000 0.983 65 D CA 1.781 55.799 54.000 0.030 0.000 0.878 65 D CB 0.004 40.821 40.800 0.028 0.000 0.920 65 D HN 0.858 nan 8.370 nan 0.000 0.479 66 R N 0.809 121.334 120.500 0.041 0.000 2.153 66 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 66 R C 1.254 177.589 176.300 0.058 0.000 1.072 66 R CA 0.732 56.863 56.100 0.051 0.000 0.990 66 R CB -0.234 30.093 30.300 0.045 0.000 0.889 66 R HN 0.017 nan 8.270 nan 0.000 0.452 67 E N 2.121 122.353 120.200 0.053 0.000 2.489 67 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 67 E C 1.050 177.686 176.600 0.059 0.000 1.057 67 E CA 0.624 57.062 56.400 0.063 0.000 0.866 67 E CB 0.031 29.773 29.700 0.070 0.000 0.916 67 E HN 0.735 nan 8.360 nan 0.000 0.500 68 E N 0.556 120.784 120.200 0.048 0.000 2.510 68 E HA -0.102 4.248 4.350 -0.000 0.000 0.202 68 E C 1.573 178.193 176.600 0.035 0.000 1.072 68 E CA 0.833 57.252 56.400 0.033 0.000 0.883 68 E CB 0.118 29.836 29.700 0.030 0.000 0.818 68 E HN 0.024 nan 8.360 nan 0.000 0.548 69 S N 0.062 115.789 115.700 0.045 0.000 2.860 69 S HA 0.120 4.590 4.470 -0.000 0.000 0.181 69 S C 0.036 174.650 174.600 0.022 0.000 0.763 69 S CA 0.486 58.704 58.200 0.030 0.000 0.829 69 S CB -0.158 63.067 63.200 0.042 0.000 0.793 69 S HN 0.355 nan 8.310 nan 0.000 0.614 70 S N 2.242 117.968 115.700 0.043 0.000 3.619 70 S HA -0.098 4.372 4.470 -0.000 0.000 0.844 70 S C -2.345 172.282 174.600 0.045 0.000 1.403 70 S CA 0.691 58.928 58.200 0.063 0.000 0.944 70 S CB -0.989 62.280 63.200 0.114 0.000 0.365 70 S HN 0.515 nan 8.310 nan 0.000 0.423 71 P HA 0.049 nan 4.420 nan 0.000 0.220 71 P C 1.277 178.622 177.300 0.075 0.000 1.154 71 P CA 0.631 63.761 63.100 0.049 0.000 0.830 71 P CB -0.011 31.724 31.700 0.058 0.000 0.803 72 Y N 1.557 121.853 120.300 -0.006 0.000 2.114 72 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 72 Y C 2.353 178.246 175.900 -0.011 0.000 1.143 72 Y CA 1.771 59.867 58.100 -0.007 0.000 1.135 72 Y CB -1.171 37.286 38.460 -0.004 0.000 0.980 72 Y HN -0.129 nan 8.280 nan 0.000 0.499 73 A N 0.439 123.218 122.820 -0.068 0.000 2.024 73 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 73 A C 2.361 179.846 177.584 -0.166 0.000 1.164 73 A CA 1.873 53.811 52.037 -0.164 0.000 0.643 73 A CB -1.405 17.577 19.000 -0.031 0.000 0.806 73 A HN 0.642 nan 8.150 nan 0.000 0.451 74 A N -1.106 121.652 122.820 -0.105 0.000 1.930 74 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 74 A C 2.203 179.726 177.584 -0.101 0.000 1.176 74 A CA 1.445 53.433 52.037 -0.082 0.000 0.632 74 A CB -0.408 18.564 19.000 -0.046 0.000 0.819 74 A HN 0.510 nan 8.150 nan 0.000 0.445 75 M N -0.779 118.743 119.600 -0.130 0.000 2.077 75 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 75 M C 2.464 178.665 176.300 -0.164 0.000 1.070 75 M CA 1.416 56.643 55.300 -0.122 0.000 1.125 75 M CB -0.261 32.274 32.600 -0.109 0.000 1.339 75 M HN 0.379 nan 8.290 nan 0.000 0.409 76 Q N -0.218 119.409 119.800 -0.288 0.000 2.050 76 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 76 Q C 2.090 177.990 176.000 -0.167 0.000 0.980 76 Q CA 1.912 57.557 55.803 -0.262 0.000 0.840 76 Q CB -0.829 27.662 28.738 -0.411 0.000 0.898 76 Q HN 0.593 nan 8.270 nan 0.000 0.424 77 A N 0.901 123.625 122.820 -0.160 0.000 2.015 77 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 77 A C 2.258 179.794 177.584 -0.081 0.000 1.163 77 A CA 1.622 53.590 52.037 -0.115 0.000 0.646 77 A CB -0.434 18.497 19.000 -0.114 0.000 0.806 77 A HN 0.352 nan 8.150 nan 0.000 0.448 78 A N -0.285 122.490 122.820 -0.076 0.000 1.843 78 A HA 0.063 4.383 4.320 -0.000 0.000 0.213 78 A C 2.111 179.670 177.584 -0.041 0.000 1.202 78 A CA 1.244 53.253 52.037 -0.047 0.000 0.607 78 A CB -0.565 18.410 19.000 -0.042 0.000 0.847 78 A HN 0.443 nan 8.150 nan 0.000 0.445 79 I N -0.282 120.257 120.570 -0.052 0.000 2.361 79 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 79 I C 1.707 177.801 176.117 -0.038 0.000 1.133 79 I CA 1.610 62.886 61.300 -0.040 0.000 1.413 79 I CB -0.148 37.826 38.000 -0.043 0.000 1.073 79 I HN 0.306 nan 8.210 nan 0.000 0.424 80 D N -0.271 120.098 120.400 -0.051 0.000 2.144 80 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 80 D C 2.184 178.466 176.300 -0.031 0.000 0.984 80 D CA 1.069 55.042 54.000 -0.045 0.000 0.834 80 D CB 0.116 40.880 40.800 -0.061 0.000 0.955 80 D HN 0.152 nan 8.370 nan 0.000 0.465 81 V N -0.270 119.628 119.914 -0.027 0.000 2.379 81 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 81 V C 2.485 178.578 176.094 -0.002 0.000 1.044 81 V CA 0.861 63.155 62.300 -0.010 0.000 1.036 81 V CB -0.377 31.445 31.823 -0.001 0.000 0.664 81 V HN 0.089 nan 8.190 nan 0.000 0.453 82 V N 1.001 120.912 119.914 -0.005 0.000 2.282 82 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 82 V C 2.393 178.487 176.094 -0.001 0.000 1.057 82 V CA 2.295 64.594 62.300 -0.002 0.000 1.032 82 V CB -0.939 30.881 31.823 -0.005 0.000 0.645 82 V HN 0.575 nan 8.190 nan 0.000 0.447 83 N N 0.453 119.149 118.700 -0.005 0.000 2.043 83 N HA -0.212 4.528 4.740 -0.000 0.000 0.193 83 N C 1.991 177.503 175.510 0.002 0.000 1.037 83 N CA 1.720 54.768 53.050 -0.003 0.000 0.851 83 N CB -0.607 37.876 38.487 -0.007 0.000 1.027 83 N HN 0.336 nan 8.380 nan 0.000 0.422 84 R N 1.208 121.708 120.500 0.001 0.000 2.127 84 R HA -0.001 4.339 4.340 -0.000 0.000 0.238 84 R C 2.144 178.454 176.300 0.016 0.000 1.134 84 R CA 1.114 57.218 56.100 0.007 0.000 0.975 84 R CB -1.183 29.119 30.300 0.003 0.000 0.865 84 R HN 0.288 nan 8.270 nan 0.000 0.447 85 C N 0.297 119.606 119.300 0.015 0.000 2.457 85 C HA 0.080 4.540 4.460 -0.000 0.000 0.278 85 C C 2.114 177.113 174.990 0.015 0.000 1.309 85 C CA 0.722 59.751 59.018 0.019 0.000 1.735 85 C CB -0.530 27.221 27.740 0.017 0.000 1.992 85 C HN 0.524 nan 8.230 nan 0.000 0.493 86 K N 0.575 120.980 120.400 0.009 0.000 2.280 86 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 86 K C 1.629 178.237 176.600 0.013 0.000 1.047 86 K CA 1.299 57.589 56.287 0.006 0.000 0.942 86 K CB -0.145 32.355 32.500 0.002 0.000 0.739 86 K HN 0.621 nan 8.250 nan 0.000 0.457 87 E N 0.594 120.807 120.200 0.022 0.000 2.230 87 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 87 E C 1.567 178.200 176.600 0.056 0.000 0.987 87 E CA 0.472 56.894 56.400 0.037 0.000 0.841 87 E CB 0.130 29.853 29.700 0.039 0.000 0.783 87 E HN 0.215 nan 8.360 nan 0.000 0.481 88 L N 0.369 121.621 121.223 0.048 0.000 2.478 88 L HA 0.059 4.399 4.340 -0.000 0.000 0.223 88 L C 0.510 177.408 176.870 0.047 0.000 1.140 88 L CA 0.408 55.285 54.840 0.061 0.000 0.842 88 L CB -0.160 41.928 42.059 0.049 0.000 0.953 88 L HN 0.050 nan 8.230 nan 0.000 0.452 89 K N -0.136 120.281 120.400 0.028 0.000 3.379 89 K HA -0.145 4.175 4.320 -0.000 0.000 0.300 89 K C -0.259 176.339 176.600 -0.003 0.000 1.302 89 K CA 0.487 56.779 56.287 0.009 0.000 0.877 89 K CB -1.634 30.871 32.500 0.008 0.000 1.343 89 K HN 0.255 nan 8.250 nan 0.000 0.488 90 I N 1.725 122.297 120.570 0.002 0.000 2.359 90 I HA 0.125 4.295 4.170 -0.000 0.000 0.294 90 I C 1.267 177.373 176.117 -0.018 0.000 0.987 90 I CA -0.609 60.687 61.300 -0.007 0.000 1.225 90 I CB 1.121 39.131 38.000 0.016 0.000 1.366 90 I HN 0.160 nan 8.210 nan 0.000 0.466 91 N N 4.382 123.054 118.700 -0.047 0.000 2.382 91 N HA 0.152 4.892 4.740 -0.000 0.000 0.200 91 N C 0.148 175.628 175.510 -0.050 0.000 1.122 91 N CA -0.090 52.930 53.050 -0.050 0.000 0.870 91 N CB 0.672 39.118 38.487 -0.069 0.000 1.176 91 N HN 0.505 nan 8.380 nan 0.000 0.474 92 A N 1.230 124.003 122.820 -0.079 0.000 2.324 92 A HA 0.750 5.070 4.320 -0.000 0.000 0.330 92 A C -0.814 176.857 177.584 0.145 0.000 1.165 92 A CA -0.594 51.430 52.037 -0.023 0.000 0.813 92 A CB 0.864 19.674 19.000 -0.316 0.000 1.197 92 A HN 0.204 nan 8.150 nan 0.000 0.484 93 L N 2.743 124.052 121.223 0.142 0.000 2.410 93 L HA 0.396 4.736 4.340 -0.000 0.000 0.270 93 L C -0.764 176.113 176.870 0.011 0.000 0.983 93 L CA -0.911 53.969 54.840 0.067 0.000 0.822 93 L CB 1.953 44.036 42.059 0.041 0.000 1.285 93 L HN 0.702 nan 8.230 nan 0.000 0.409 94 H N 3.658 122.677 119.070 -0.085 0.000 2.525 94 H HA 0.518 5.074 4.556 -0.000 0.000 0.339 94 H C -0.425 174.813 175.328 -0.151 0.000 1.109 94 H CA -0.210 55.717 56.048 -0.203 0.000 1.352 94 H CB 1.591 31.150 29.762 -0.339 0.000 1.461 94 H HN 0.382 nan 8.280 nan 0.000 0.533 95 I N 2.676 123.255 120.570 0.016 0.000 2.378 95 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 95 I C -0.193 175.887 176.117 -0.062 0.000 0.992 95 I CA -1.022 60.259 61.300 -0.032 0.000 1.154 95 I CB 1.285 39.282 38.000 -0.005 0.000 1.315 95 I HN 0.058 nan 8.210 nan 0.000 0.448 96 K N 6.550 126.902 120.400 -0.079 0.000 2.464 96 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 96 K C -1.096 175.510 176.600 0.010 0.000 1.000 96 K CA -0.716 55.546 56.287 -0.041 0.000 0.951 96 K CB 2.278 34.764 32.500 -0.024 0.000 1.183 96 K HN 0.496 nan 8.250 nan 0.000 0.445 97 L N 3.959 125.183 121.223 0.002 0.000 2.289 97 L HA 0.508 4.848 4.340 -0.000 0.000 0.285 97 L C 0.090 176.962 176.870 0.004 0.000 1.049 97 L CA 0.079 54.923 54.840 0.007 0.000 0.804 97 L CB 0.743 42.799 42.059 -0.004 0.000 1.195 97 L HN 0.690 nan 8.230 nan 0.000 0.428 98 R N 4.088 124.587 120.500 -0.001 0.000 3.080 98 R HA 1.031 5.371 4.340 -0.000 0.000 0.248 98 R C -1.516 174.766 176.300 -0.031 0.000 1.324 98 R CA -0.689 55.402 56.100 -0.013 0.000 1.036 98 R CB 1.190 31.480 30.300 -0.016 0.000 1.360 98 R HN 0.766 nan 8.270 nan 0.000 0.479 99 A N 0.621 123.421 122.820 -0.035 0.000 1.943 99 A HA 0.215 4.535 4.320 -0.000 0.000 0.293 99 A C -0.942 176.632 177.584 -0.018 0.000 1.143 99 A CA -0.769 51.245 52.037 -0.037 0.000 0.916 99 A CB 0.161 19.147 19.000 -0.023 0.000 1.297 99 A HN 0.703 nan 8.150 nan 0.000 0.372 100 K N 1.234 121.609 120.400 -0.042 0.000 4.478 100 K HA -0.253 4.066 4.320 -0.000 0.000 0.268 100 K C 1.589 178.188 176.600 -0.001 0.000 0.711 100 K CA 0.777 57.047 56.287 -0.029 0.000 0.607 100 K CB -0.687 31.803 32.500 -0.015 0.000 2.082 100 K HN 1.139 nan 8.250 nan 0.000 0.394 101 G N 1.608 110.404 108.800 -0.007 0.000 2.545 101 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 101 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 101 G C 1.296 176.198 174.900 0.004 0.000 1.218 101 G CA 1.059 46.161 45.100 0.004 0.000 0.787 101 G HN 0.733 nan 8.290 nan 0.000 0.571 102 G N -0.425 108.373 108.800 -0.005 0.000 3.152 102 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.407 102 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.407 102 G C 0.879 175.781 174.900 0.002 0.000 0.933 102 G CA 2.174 47.272 45.100 -0.004 0.000 0.773 102 G HN 1.156 nan 8.290 nan 0.000 1.074 103 V N 1.386 121.302 119.914 0.004 0.000 2.940 103 V HA 0.387 4.507 4.120 -0.000 0.000 0.366 103 V C -0.134 175.968 176.094 0.012 0.000 1.353 103 V CA 0.038 62.342 62.300 0.006 0.000 1.232 103 V CB 0.508 32.333 31.823 0.003 0.000 1.278 103 V HN 0.471 nan 8.190 nan 0.000 0.546 104 E N 0.621 120.832 120.200 0.020 0.000 2.320 104 E HA 0.376 4.726 4.350 -0.000 0.000 0.264 104 E C 0.198 176.828 176.600 0.050 0.000 0.923 104 E CA -0.474 55.946 56.400 0.034 0.000 0.796 104 E CB 1.774 31.500 29.700 0.044 0.000 1.262 104 E HN 0.342 nan 8.360 nan 0.000 0.428 105 T N -0.078 114.516 114.554 0.067 0.000 2.476 105 T HA -0.095 4.255 4.350 -0.000 0.000 0.236 105 T C 0.627 175.396 174.700 0.116 0.000 1.100 105 T CA 0.283 62.439 62.100 0.093 0.000 1.485 105 T CB -0.599 68.346 68.868 0.129 0.000 1.093 105 T HN 0.324 nan 8.240 nan 0.000 0.495 106 K N 2.198 122.643 120.400 0.075 0.000 2.665 106 K HA -0.026 4.293 4.320 -0.000 0.000 0.196 106 K C 0.745 177.389 176.600 0.075 0.000 1.021 106 K CA 0.449 56.772 56.287 0.060 0.000 1.066 106 K CB -0.081 32.441 32.500 0.037 0.000 0.849 106 K HN 0.741 nan 8.250 nan 0.000 0.500 107 Q N 1.788 121.665 119.800 0.128 0.000 2.241 107 Q HA 0.222 4.562 4.340 -0.000 0.000 0.254 107 Q C -2.303 173.772 176.000 0.124 0.000 0.917 107 Q CA -2.458 53.434 55.803 0.149 0.000 0.919 107 Q CB 0.826 29.702 28.738 0.230 0.000 1.237 107 Q HN 0.010 nan 8.270 nan 0.000 0.434 108 P HA -0.053 nan 4.420 nan 0.000 0.269 108 P C 0.001 177.157 177.300 -0.239 0.000 1.209 108 P CA 0.130 63.188 63.100 -0.070 0.000 0.776 108 P CB 0.771 32.438 31.700 -0.056 0.000 0.876 109 G N 2.524 111.059 108.800 -0.442 0.000 2.441 109 G HA2 0.127 4.087 3.960 -0.000 0.000 0.258 109 G HA3 0.127 4.087 3.960 -0.000 0.000 0.258 109 G C -1.399 173.024 174.900 -0.796 0.000 1.487 109 G CA -0.182 44.336 45.100 -0.971 0.000 1.058 109 G HN 0.407 nan 8.290 nan 0.000 0.552 110 P HA 0.118 nan 4.420 nan 0.000 0.225 110 P C 1.470 178.656 177.300 -0.192 0.000 1.142 110 P CA 0.987 63.868 63.100 -0.365 0.000 0.894 110 P CB 0.347 31.876 31.700 -0.286 0.000 0.895 111 G N 0.177 108.870 108.800 -0.177 0.000 3.186 111 G HA2 0.178 4.138 3.960 -0.000 0.000 0.214 111 G HA3 0.178 4.138 3.960 -0.000 0.000 0.214 111 G C 1.154 176.004 174.900 -0.083 0.000 1.222 111 G CA 0.626 45.669 45.100 -0.095 0.000 0.921 111 G HN 0.368 nan 8.290 nan 0.000 0.504 112 A N 1.077 123.832 122.820 -0.108 0.000 1.878 112 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 112 A C 2.212 179.768 177.584 -0.046 0.000 1.310 112 A CA 1.350 53.341 52.037 -0.076 0.000 0.612 112 A CB -0.464 18.478 19.000 -0.097 0.000 0.989 112 A HN 0.435 nan 8.150 nan 0.000 0.472 113 Q N -0.211 119.562 119.800 -0.044 0.000 2.368 113 Q HA -0.081 4.259 4.340 -0.000 0.000 0.210 113 Q C 1.739 177.729 176.000 -0.017 0.000 0.982 113 Q CA 2.126 57.915 55.803 -0.023 0.000 0.884 113 Q CB -0.459 28.269 28.738 -0.017 0.000 0.933 113 Q HN 0.419 nan 8.270 nan 0.000 0.460 114 S N -0.407 115.278 115.700 -0.025 0.000 2.362 114 S HA 0.068 4.538 4.470 -0.000 0.000 0.221 114 S C 1.919 176.508 174.600 -0.019 0.000 1.032 114 S CA 0.792 58.981 58.200 -0.017 0.000 0.973 114 S CB -0.531 62.657 63.200 -0.020 0.000 0.849 114 S HN 0.649 nan 8.310 nan 0.000 0.465 115 A N 2.182 124.988 122.820 -0.023 0.000 1.851 115 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 115 A C 2.189 179.767 177.584 -0.010 0.000 1.195 115 A CA 1.705 53.731 52.037 -0.018 0.000 0.622 115 A CB -1.214 17.779 19.000 -0.011 0.000 0.831 115 A HN 0.573 nan 8.150 nan 0.000 0.444 116 L N -1.020 120.199 121.223 -0.006 0.000 1.951 116 L HA -0.282 4.058 4.340 -0.000 0.000 0.222 116 L C 2.744 179.614 176.870 0.000 0.000 1.078 116 L CA 2.078 56.918 54.840 0.000 0.000 0.778 116 L CB -0.464 41.596 42.059 0.001 0.000 0.893 116 L HN 0.374 nan 8.230 nan 0.000 0.436 117 R N -0.266 120.233 120.500 -0.001 0.000 2.165 117 R HA -0.277 4.063 4.340 -0.000 0.000 0.254 117 R C 2.081 178.381 176.300 -0.001 0.000 1.153 117 R CA 1.934 58.035 56.100 0.001 0.000 0.971 117 R CB -0.889 29.411 30.300 0.001 0.000 0.878 117 R HN 0.666 nan 8.270 nan 0.000 0.449 118 A N 0.323 123.139 122.820 -0.006 0.000 1.930 118 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 118 A C 2.106 179.686 177.584 -0.008 0.000 1.175 118 A CA 0.911 52.942 52.037 -0.011 0.000 0.627 118 A CB -0.258 18.728 19.000 -0.023 0.000 0.815 118 A HN 0.124 nan 8.150 nan 0.000 0.443 119 L N -0.440 120.781 121.223 -0.004 0.000 2.093 119 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 119 L C 2.933 179.805 176.870 0.003 0.000 1.085 119 L CA 1.777 56.617 54.840 0.000 0.000 0.755 119 L CB -1.277 40.786 42.059 0.006 0.000 0.904 119 L HN 0.397 nan 8.230 nan 0.000 0.435 120 A N 0.398 123.221 122.820 0.005 0.000 1.873 120 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 120 A C 2.405 179.992 177.584 0.004 0.000 1.186 120 A CA 1.588 53.629 52.037 0.007 0.000 0.616 120 A CB -0.457 18.548 19.000 0.009 0.000 0.823 120 A HN 0.507 nan 8.150 nan 0.000 0.442 121 R N 0.458 120.960 120.500 0.002 0.000 2.070 121 R HA -0.093 4.247 4.340 -0.000 0.000 0.233 121 R C 1.830 178.130 176.300 -0.000 0.000 1.137 121 R CA 1.936 58.037 56.100 0.002 0.000 0.945 121 R CB -1.119 29.182 30.300 0.002 0.000 0.845 121 R HN 0.471 nan 8.270 nan 0.000 0.430 122 S N -0.213 115.486 115.700 -0.002 0.000 2.981 122 S HA 0.229 4.699 4.470 -0.000 0.000 0.235 122 S C 1.092 175.689 174.600 -0.004 0.000 0.983 122 S CA 0.082 58.279 58.200 -0.004 0.000 1.051 122 S CB -0.345 62.850 63.200 -0.007 0.000 0.814 122 S HN 0.849 nan 8.310 nan 0.000 0.518 123 G N 1.329 110.128 108.800 -0.003 0.000 4.240 123 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 123 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 123 G C 0.121 175.019 174.900 -0.004 0.000 1.712 123 G CA -0.339 44.758 45.100 -0.004 0.000 1.374 123 G HN 0.508 nan 8.290 nan 0.000 0.631 124 M N 1.438 121.036 119.600 -0.003 0.000 2.069 124 M HA -0.096 4.384 4.480 -0.000 0.000 0.472 124 M C 0.557 176.859 176.300 0.003 0.000 0.975 124 M CA 1.255 56.554 55.300 -0.000 0.000 0.568 124 M CB -0.536 32.068 32.600 0.007 0.000 1.800 124 M HN 0.592 nan 8.290 nan 0.000 0.564 125 K N 3.844 124.244 120.400 -0.001 0.000 2.130 125 K HA 0.676 4.996 4.320 -0.000 0.000 0.268 125 K C -0.338 176.289 176.600 0.044 0.000 0.983 125 K CA -0.588 55.702 56.287 0.005 0.000 0.893 125 K CB 1.167 33.647 32.500 -0.033 0.000 1.066 125 K HN 0.537 nan 8.250 nan 0.000 0.450 126 I N 2.162 122.772 120.570 0.066 0.000 2.355 126 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 126 I C 0.929 177.144 176.117 0.163 0.000 0.999 126 I CA -0.575 60.784 61.300 0.098 0.000 1.163 126 I CB 1.532 39.570 38.000 0.064 0.000 1.316 126 I HN 0.762 nan 8.210 nan 0.000 0.454 127 G N 5.894 114.839 108.800 0.241 0.000 2.608 127 G HA2 0.229 4.189 3.960 -0.000 0.000 0.212 127 G HA3 0.229 4.189 3.960 -0.000 0.000 0.212 127 G C 0.257 175.289 174.900 0.220 0.000 1.572 127 G CA -0.361 44.929 45.100 0.317 0.000 1.064 127 G HN 0.487 nan 8.290 nan 0.000 0.556 128 R N -1.309 119.314 120.500 0.205 0.000 2.637 128 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 128 R C -0.577 175.724 176.300 0.000 0.000 1.089 128 R CA 0.038 56.153 56.100 0.025 0.000 1.177 128 R CB 0.540 30.767 30.300 -0.121 0.000 1.091 128 R HN 0.350 nan 8.270 nan 0.000 0.540 129 I N -0.313 120.243 120.570 -0.023 0.000 2.447 129 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 129 I C -0.171 175.920 176.117 -0.042 0.000 1.023 129 I CA -0.406 60.879 61.300 -0.025 0.000 1.083 129 I CB 1.947 39.945 38.000 -0.003 0.000 1.245 129 I HN 0.391 nan 8.210 nan 0.000 0.434 130 E N 3.319 123.487 120.200 -0.053 0.000 2.264 130 E HA 0.381 4.731 4.350 -0.000 0.000 0.260 130 E C -1.349 175.233 176.600 -0.029 0.000 0.961 130 E CA -0.843 55.528 56.400 -0.048 0.000 0.834 130 E CB 2.168 31.828 29.700 -0.066 0.000 1.230 130 E HN 0.538 nan 8.360 nan 0.000 0.412 131 D N 1.125 121.511 120.400 -0.022 0.000 2.481 131 D HA 0.230 4.870 4.640 -0.000 0.000 0.246 131 D C -1.048 175.245 176.300 -0.011 0.000 1.109 131 D CA -0.541 53.452 54.000 -0.013 0.000 0.845 131 D CB 1.470 42.265 40.800 -0.009 0.000 1.160 131 D HN 0.099 nan 8.370 nan 0.000 0.534 132 V N 3.454 123.365 119.914 -0.006 0.000 2.759 132 V HA 0.173 4.293 4.120 -0.000 0.000 0.342 132 V C 0.390 176.482 176.094 -0.005 0.000 1.228 132 V CA -0.498 61.799 62.300 -0.004 0.000 1.302 132 V CB 0.381 32.207 31.823 0.005 0.000 1.496 132 V HN 0.524 nan 8.190 nan 0.000 0.628 133 T N 4.614 119.165 114.554 -0.005 0.000 2.737 133 T HA 0.209 4.559 4.350 -0.000 0.000 0.296 133 T C -2.025 172.671 174.700 -0.006 0.000 0.922 133 T CA -0.863 61.234 62.100 -0.006 0.000 1.079 133 T CB 0.927 69.795 68.868 0.001 0.000 0.892 133 T HN 0.291 nan 8.240 nan 0.000 0.514 134 P HA 0.127 nan 4.420 nan 0.000 0.257 134 P C -0.345 176.951 177.300 -0.005 0.000 1.269 134 P CA 0.008 63.103 63.100 -0.009 0.000 1.122 134 P CB -0.124 31.567 31.700 -0.015 0.000 1.285 135 I N 6.538 127.106 120.570 -0.003 0.000 2.441 135 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 135 I C -1.047 175.068 176.117 -0.003 0.000 1.049 135 I CA -1.850 59.449 61.300 -0.001 0.000 1.381 135 I CB 0.868 38.868 38.000 0.001 0.000 1.409 135 I HN 0.224 nan 8.210 nan 0.000 0.523 136 P HA 0.287 nan 4.420 nan 0.000 0.280 136 P C 0.020 177.319 177.300 -0.002 0.000 1.272 136 P CA -0.410 62.688 63.100 -0.003 0.000 0.819 136 P CB 1.697 33.395 31.700 -0.002 0.000 1.122 137 T N -0.441 114.111 114.554 -0.003 0.000 2.901 137 T HA -0.028 4.322 4.350 -0.000 0.000 0.252 137 T C 0.910 175.608 174.700 -0.002 0.000 1.035 137 T CA 1.621 63.719 62.100 -0.003 0.000 1.142 137 T CB -0.350 68.516 68.868 -0.003 0.000 0.869 137 T HN 0.670 nan 8.240 nan 0.000 0.442 138 D N 0.513 120.912 120.400 -0.002 0.000 2.567 138 D HA 0.505 5.145 4.640 -0.000 0.000 0.272 138 D C 0.098 176.397 176.300 -0.002 0.000 1.208 138 D CA -0.333 53.666 54.000 -0.002 0.000 1.046 138 D CB -0.013 40.785 40.800 -0.002 0.000 0.949 138 D HN 0.166 nan 8.370 nan 0.000 0.264 139 S N -3.598 112.101 115.700 -0.002 0.000 2.719 139 S HA 0.499 4.969 4.470 -0.000 0.000 0.272 139 S C -1.830 172.769 174.600 -0.002 0.000 0.964 139 S CA -0.774 57.425 58.200 -0.001 0.000 0.944 139 S CB 0.838 64.037 63.200 -0.001 0.000 1.199 139 S HN 0.603 nan 8.310 nan 0.000 0.461 140 T N 1.335 115.888 114.554 -0.001 0.000 2.952 140 T HA 0.518 4.868 4.350 -0.000 0.000 0.305 140 T C -0.630 174.069 174.700 -0.001 0.000 1.064 140 T CA -0.925 61.174 62.100 -0.001 0.000 1.008 140 T CB 1.611 70.478 68.868 -0.002 0.000 1.078 140 T HN 0.613 nan 8.240 nan 0.000 0.459 141 R N 3.179 123.679 120.500 -0.001 0.000 3.563 141 R HA -0.074 4.266 4.340 -0.000 0.000 0.297 141 R C 0.840 177.139 176.300 -0.001 0.000 0.645 141 R CA 0.444 56.543 56.100 -0.002 0.000 1.048 141 R CB -0.571 29.728 30.300 -0.002 0.000 0.914 141 R HN 0.487 nan 8.270 nan 0.000 0.358 142 R N 2.729 123.228 120.500 -0.001 0.000 3.371 142 R HA -0.113 4.227 4.340 -0.000 0.000 0.268 142 R C 0.246 176.546 176.300 -0.001 0.000 1.028 142 R CA 0.950 57.050 56.100 -0.001 0.000 1.150 142 R CB -0.049 30.249 30.300 -0.002 0.000 1.064 142 R HN 0.821 nan 8.270 nan 0.000 0.503 143 E N -0.162 120.038 120.200 -0.001 0.000 2.408 143 E HA 0.278 4.628 4.350 -0.000 0.000 0.259 143 E C 0.616 177.213 176.600 -0.005 0.000 1.110 143 E CA -0.141 56.258 56.400 -0.002 0.000 0.929 143 E CB 0.220 29.919 29.700 -0.002 0.000 0.971 143 E HN 0.691 nan 8.360 nan 0.000 0.438 144 G N 0.854 109.651 108.800 -0.004 0.000 2.622 144 G HA2 0.063 4.023 3.960 -0.000 0.000 0.272 144 G HA3 0.063 4.023 3.960 -0.000 0.000 0.272 144 G C 0.159 175.056 174.900 -0.005 0.000 1.308 144 G CA -0.350 44.747 45.100 -0.006 0.000 0.919 144 G HN 1.249 nan 8.290 nan 0.000 0.565 145 G N -2.718 106.079 108.800 -0.006 0.000 2.702 145 G HA2 0.699 4.659 3.960 -0.000 0.000 0.296 145 G HA3 0.699 4.659 3.960 -0.000 0.000 0.296 145 G C 0.072 174.968 174.900 -0.006 0.000 1.463 145 G CA 0.633 45.730 45.100 -0.005 0.000 0.890 145 G HN 1.875 nan 8.290 nan 0.000 0.534 146 R N -0.097 120.400 120.500 -0.006 0.000 1.258 146 R HA -0.286 4.054 4.340 -0.000 0.000 0.031 146 R C 1.785 178.081 176.300 -0.007 0.000 0.958 146 R CA 3.111 59.208 56.100 -0.006 0.000 1.916 146 R CB -1.225 29.072 30.300 -0.005 0.000 0.240 146 R HN 0.620 nan 8.270 nan 0.000 0.707 147 R N -0.490 120.006 120.500 -0.008 0.000 2.344 147 R HA 0.356 4.696 4.340 -0.000 0.000 0.209 147 R C 0.949 177.242 176.300 -0.012 0.000 0.886 147 R CA 0.418 56.512 56.100 -0.010 0.000 1.040 147 R CB 0.956 31.250 30.300 -0.009 0.000 1.114 147 R HN 0.595 nan 8.270 nan 0.000 0.547 148 G N 1.951 110.744 108.800 -0.012 0.000 2.806 148 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.236 148 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.236 148 G C -0.679 174.211 174.900 -0.017 0.000 1.387 148 G CA -0.335 44.756 45.100 -0.014 0.000 0.884 148 G HN 0.353 nan 8.290 nan 0.000 0.560 149 R N 0.307 120.795 120.500 -0.020 0.000 2.614 149 R HA 0.136 4.476 4.340 -0.000 0.000 0.335 149 R C 0.608 176.894 176.300 -0.023 0.000 0.859 149 R CA 0.953 57.040 56.100 -0.023 0.000 1.123 149 R CB -0.070 30.212 30.300 -0.031 0.000 0.887 149 R HN 0.472 nan 8.270 nan 0.000 0.407 150 R N 4.450 124.940 120.500 -0.018 0.000 2.337 150 R HA 0.474 4.814 4.340 -0.000 0.000 0.319 150 R C -1.170 175.121 176.300 -0.016 0.000 0.954 150 R CA -0.791 55.299 56.100 -0.017 0.000 0.840 150 R CB 1.109 31.402 30.300 -0.013 0.000 1.164 150 R HN 0.467 nan 8.270 nan 0.000 0.472 151 L N 0.000 121.212 121.223 -0.018 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 151 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502