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 2xp4_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PXXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.948 176.870 0.130 0.000 1.165 7 L CA 0.000 54.881 54.840 0.068 0.000 0.813 7 L CB 0.000 42.150 42.059 0.152 0.000 0.961 8 P HA 0.114 nan 4.420 nan 0.000 0.271 8 P C -2.624 174.838 177.300 0.270 0.000 1.228 8 P CA -0.775 62.449 63.100 0.207 0.000 0.797 8 P CB -0.605 31.218 31.700 0.204 0.000 0.914 9 P HA 0.107 nan 4.420 nan 0.000 0.263 9 P C 0.985 178.186 177.300 -0.167 0.000 1.195 9 P CA 1.578 64.686 63.100 0.013 0.000 0.762 9 P CB -0.146 31.550 31.700 -0.007 0.000 0.799 10 G N 1.409 110.052 108.800 -0.261 0.000 2.213 10 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.236 10 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.236 10 G C -0.370 174.183 174.900 -0.578 0.000 0.991 10 G CA -0.704 43.963 45.100 -0.722 0.000 0.629 10 G HN 0.396 nan 8.290 nan 0.000 0.517 11 W N 2.393 123.625 121.300 -0.113 0.000 2.287 11 W HA 0.594 5.252 4.660 -0.002 0.000 0.313 11 W C 0.697 177.275 176.519 0.098 0.000 1.267 11 W CA 0.080 57.416 57.345 -0.014 0.000 1.201 11 W CB 0.738 30.203 29.460 0.009 0.000 1.196 11 W HN 0.405 nan 8.180 nan 0.000 0.536 12 E N 2.257 122.710 120.200 0.421 0.000 2.393 12 E HA 0.412 4.760 4.350 -0.002 0.000 0.273 12 E C -1.465 175.284 176.600 0.248 0.000 0.918 12 E CA -1.196 55.392 56.400 0.313 0.000 0.773 12 E CB 1.780 31.633 29.700 0.254 0.000 1.275 12 E HN 0.344 nan 8.360 nan 0.000 0.451 13 K N 1.276 121.723 120.400 0.077 0.000 2.205 13 K HA 0.602 4.920 4.320 -0.002 0.000 0.279 13 K C -1.215 175.210 176.600 -0.291 0.000 1.027 13 K CA -0.171 55.977 56.287 -0.230 0.000 0.932 13 K CB 1.234 33.657 32.500 -0.128 0.000 1.032 13 K HN 0.601 nan 8.250 nan 0.000 0.466 14 A N 3.375 125.861 122.820 -0.556 0.000 2.564 14 A HA 0.690 5.009 4.320 -0.002 0.000 0.288 14 A C -1.702 175.607 177.584 -0.458 0.000 1.164 14 A CA -0.937 50.760 52.037 -0.567 0.000 0.712 14 A CB 1.524 19.948 19.000 -0.961 0.000 1.303 14 A HN 0.717 nan 8.150 nan 0.000 0.418 15 M N 0.965 120.455 119.600 -0.184 0.000 2.253 15 M HA 0.562 5.041 4.480 -0.002 0.000 0.314 15 M C -0.097 176.389 176.300 0.309 0.000 1.019 15 M CA -0.400 54.937 55.300 0.063 0.000 0.932 15 M CB 1.732 34.353 32.600 0.034 0.000 1.606 15 M HN 0.865 nan 8.290 nan 0.000 0.430 16 S N 3.837 119.790 115.700 0.422 0.000 2.481 16 S HA 0.262 4.730 4.470 -0.002 0.000 0.276 16 S C 1.064 175.774 174.600 0.184 0.000 1.247 16 S CA -0.160 58.244 58.200 0.340 0.000 1.053 16 S CB 0.418 63.862 63.200 0.407 0.000 0.925 16 S HN 0.953 nan 8.310 nan 0.000 0.491 17 R N 3.900 124.470 120.500 0.116 0.000 2.092 17 R HA -0.038 4.300 4.340 -0.002 0.000 0.231 17 R C 2.244 178.582 176.300 0.064 0.000 1.119 17 R CA 1.995 58.136 56.100 0.069 0.000 0.970 17 R CB -0.648 29.674 30.300 0.037 0.000 0.864 17 R HN 0.680 nan 8.270 nan 0.000 0.440 18 S N -0.384 115.358 115.700 0.070 0.000 2.351 18 S HA -0.145 4.324 4.470 -0.002 0.000 0.220 18 S C 1.785 176.430 174.600 0.076 0.000 1.035 18 S CA 1.831 60.072 58.200 0.070 0.000 1.031 18 S CB -0.102 63.147 63.200 0.083 0.000 0.928 18 S HN 0.672 nan 8.310 nan 0.000 0.433 19 S N -1.050 114.720 115.700 0.115 0.000 2.520 19 S HA 0.425 4.893 4.470 -0.002 0.000 0.219 19 S C 1.481 176.126 174.600 0.076 0.000 1.028 19 S CA 0.724 58.970 58.200 0.078 0.000 0.921 19 S CB 0.436 63.669 63.200 0.054 0.000 0.844 19 S HN 0.810 nan 8.310 nan 0.000 0.495 20 G N 2.045 110.914 108.800 0.115 0.000 2.175 20 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.265 20 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.265 20 G C 0.136 175.111 174.900 0.125 0.000 0.979 20 G CA 0.247 45.410 45.100 0.105 0.000 0.663 20 G HN 0.564 nan 8.290 nan 0.000 0.533 21 R N -0.335 120.274 120.500 0.182 0.000 2.490 21 R HA 0.436 4.775 4.340 -0.002 0.000 0.278 21 R C 0.641 177.160 176.300 0.363 0.000 1.069 21 R CA -0.639 55.596 56.100 0.225 0.000 1.080 21 R CB 1.240 31.626 30.300 0.143 0.000 1.030 21 R HN 0.068 nan 8.270 nan 0.000 0.491 22 V N 4.237 124.295 119.914 0.241 0.000 2.673 22 V HA -0.006 4.112 4.120 -0.002 0.000 0.303 22 V C -0.163 176.115 176.094 0.306 0.000 1.046 22 V CA 0.709 63.078 62.300 0.115 0.000 1.126 22 V CB -0.248 31.570 31.823 -0.008 0.000 0.934 22 V HN 0.707 nan 8.190 nan 0.000 0.487 23 Y N 3.847 124.101 120.300 -0.077 0.000 2.876 23 Y HA 0.818 5.367 4.550 -0.003 0.000 0.317 23 Y C -1.557 174.132 175.900 -0.352 0.000 1.369 23 Y CA -1.783 56.262 58.100 -0.092 0.000 1.101 23 Y CB 1.433 39.703 38.460 -0.315 0.000 1.346 23 Y HN 0.386 nan 8.280 nan 0.000 0.505 24 Y N 0.759 121.158 120.300 0.164 0.000 2.462 24 Y HA 0.589 5.138 4.550 -0.002 0.000 0.346 24 Y C -1.367 174.859 175.900 0.543 0.000 0.976 24 Y CA -1.217 57.002 58.100 0.197 0.000 1.044 24 Y CB 2.266 40.786 38.460 0.100 0.000 1.230 24 Y HN 0.637 nan 8.280 nan 0.000 0.455 25 F N 3.212 123.425 119.950 0.439 0.000 2.556 25 F HA 0.495 5.021 4.527 -0.002 0.000 0.314 25 F C -1.295 174.533 175.800 0.046 0.000 1.106 25 F CA -1.129 57.031 58.000 0.266 0.000 0.911 25 F CB 1.532 40.591 39.000 0.098 0.000 1.190 25 F HN 0.479 nan 8.300 nan 0.000 0.448 26 N N 3.680 121.554 118.700 -1.378 0.000 2.476 26 N HA 0.127 4.866 4.740 -0.002 0.000 0.257 26 N C 0.188 174.791 175.510 -1.513 0.000 0.970 26 N CA -0.243 51.874 53.050 -1.556 0.000 0.938 26 N CB 0.745 38.058 38.487 -1.957 0.000 1.144 26 N HN 0.931 nan 8.380 nan 0.000 0.500 27 H N 2.622 121.154 119.070 -0.896 0.000 2.556 27 H HA 0.233 4.788 4.556 -0.002 0.000 0.268 27 H C 1.133 176.273 175.328 -0.313 0.000 0.996 27 H CA 0.510 56.249 56.048 -0.514 0.000 1.157 27 H CB 0.230 29.944 29.762 -0.080 0.000 1.355 27 H HN 0.495 nan 8.280 nan 0.000 0.597 28 I N 0.382 120.578 120.570 -0.624 0.000 2.927 28 I HA -0.050 4.118 4.170 -0.002 0.000 0.268 28 I C 1.822 177.770 176.117 -0.282 0.000 1.153 28 I CA 1.146 62.234 61.300 -0.354 0.000 1.459 28 I CB 0.166 37.936 38.000 -0.384 0.000 1.149 28 I HN 0.462 nan 8.210 nan 0.000 0.443 29 T N -3.569 110.740 114.554 -0.408 0.000 3.022 29 T HA 0.186 4.534 4.350 -0.002 0.000 0.250 29 T C 0.754 175.323 174.700 -0.218 0.000 1.060 29 T CA 0.151 62.080 62.100 -0.286 0.000 1.013 29 T CB -0.320 68.356 68.868 -0.319 0.000 0.982 29 T HN 0.334 nan 8.240 nan 0.000 0.508 30 N N 0.922 119.422 118.700 -0.334 0.000 2.753 30 N HA -0.155 4.584 4.740 -0.002 0.000 0.251 30 N C 0.099 175.569 175.510 -0.066 0.000 1.097 30 N CA 0.044 53.001 53.050 -0.155 0.000 0.786 30 N CB -1.380 37.203 38.487 0.161 0.000 1.137 30 N HN 0.789 nan 8.380 nan 0.000 0.566 31 A N 0.680 123.350 122.820 -0.250 0.000 2.371 31 A HA 0.629 4.947 4.320 -0.002 0.000 0.257 31 A C 0.595 178.242 177.584 0.104 0.000 1.089 31 A CA 0.394 52.404 52.037 -0.046 0.000 0.794 31 A CB 0.597 19.568 19.000 -0.048 0.000 1.029 31 A HN 0.387 nan 8.150 nan 0.000 0.488 32 S N 0.936 116.799 115.700 0.272 0.000 2.549 32 S HA 0.742 5.211 4.470 -0.002 0.000 0.280 32 S C -0.905 173.845 174.600 0.250 0.000 1.109 32 S CA -0.738 57.702 58.200 0.401 0.000 0.905 32 S CB 1.574 64.984 63.200 0.351 0.000 1.081 32 S HN 1.088 nan 8.310 nan 0.000 0.477 33 Q N 0.432 120.406 119.800 0.291 0.000 2.482 33 Q HA 0.418 4.756 4.340 -0.002 0.000 0.286 33 Q C -0.919 175.155 176.000 0.124 0.000 1.007 33 Q CA -1.138 54.732 55.803 0.112 0.000 0.801 33 Q CB 0.526 29.356 28.738 0.153 0.000 1.455 33 Q HN 0.694 nan 8.270 nan 0.000 0.398 34 W N 1.129 122.577 121.300 0.246 0.000 2.409 34 W HA 0.035 4.693 4.660 -0.003 0.000 0.299 34 W C 0.530 177.211 176.519 0.271 0.000 1.203 34 W CA 0.377 57.875 57.345 0.255 0.000 1.298 34 W CB 0.341 29.892 29.460 0.151 0.000 1.127 34 W HN 0.548 nan 8.180 nan 0.000 0.528 35 E N 1.264 121.652 120.200 0.314 0.000 2.373 35 E HA 0.065 4.413 4.350 -0.002 0.000 0.263 35 E C 0.226 176.670 176.600 -0.259 0.000 1.073 35 E CA -0.644 55.811 56.400 0.092 0.000 0.894 35 E CB 0.567 30.265 29.700 -0.003 0.000 1.008 35 E HN -0.089 nan 8.360 nan 0.000 0.420 36 R N 3.828 124.007 120.500 -0.534 0.000 2.296 36 R HA 0.141 4.480 4.340 -0.002 0.000 0.323 36 R C -2.005 173.815 176.300 -0.799 0.000 1.067 36 R CA -1.347 53.992 56.100 -1.269 0.000 0.946 36 R CB 0.276 30.011 30.300 -0.941 0.000 0.991 36 R HN 0.292 nan 8.270 nan 0.000 0.448 52 P HA 0.375 nan 4.420 nan 0.000 0.276 52 P C 0.142 177.563 177.300 0.202 0.000 1.244 52 P CA -0.209 62.954 63.100 0.106 0.000 0.801 52 P CB 1.404 33.126 31.700 0.037 0.000 1.006 53 A N 2.136 125.032 122.820 0.127 0.000 1.968 53 A HA -0.003 4.315 4.320 -0.002 0.000 0.217 53 A C 1.035 178.753 177.584 0.223 0.000 1.169 53 A CA 0.917 53.033 52.037 0.132 0.000 0.638 53 A CB -0.204 18.832 19.000 0.060 0.000 0.812 53 A HN 0.627 nan 8.150 nan 0.000 0.446 54 R N -1.359 119.220 120.500 0.132 0.000 2.744 54 R HA 0.547 4.885 4.340 -0.002 0.000 0.279 54 R C -1.179 174.955 176.300 -0.277 0.000 0.977 54 R CA -0.376 55.727 56.100 0.005 0.000 0.906 54 R CB 2.523 32.800 30.300 -0.038 0.000 1.197 54 R HN 0.228 nan 8.270 nan 0.000 0.463 55 V N -1.275 118.220 119.914 -0.698 0.000 3.102 55 V HA 0.691 4.810 4.120 -0.002 0.000 0.312 55 V C -0.759 174.857 176.094 -0.796 0.000 1.135 55 V CA -1.137 60.681 62.300 -0.803 0.000 1.022 55 V CB 2.171 33.308 31.823 -1.142 0.000 1.056 55 V HN 0.761 nan 8.190 nan 0.000 0.436 56 R N 0.753 120.957 120.500 -0.494 0.000 2.534 56 R HA 0.802 5.140 4.340 -0.002 0.000 0.301 56 R C -1.648 174.538 176.300 -0.190 0.000 0.961 56 R CA -0.194 55.727 56.100 -0.299 0.000 0.871 56 R CB 1.622 31.832 30.300 -0.149 0.000 1.170 56 R HN 0.998 nan 8.270 nan 0.000 0.446 57 C N 1.531 120.854 119.300 0.038 0.000 2.802 57 C HA 0.611 5.069 4.460 -0.002 0.000 0.307 57 C C -0.335 174.775 174.990 0.199 0.000 1.222 57 C CA -0.508 58.578 59.018 0.113 0.000 1.580 57 C CB 2.398 30.307 27.740 0.282 0.000 2.119 57 C HN 0.862 nan 8.230 nan 0.000 0.479 58 S N -0.292 115.481 115.700 0.123 0.000 2.681 58 S HA 0.777 5.246 4.470 -0.002 0.000 0.299 58 S C -0.799 174.088 174.600 0.478 0.000 1.113 58 S CA -0.479 57.887 58.200 0.276 0.000 1.013 58 S CB 1.159 64.477 63.200 0.198 0.000 1.076 58 S HN 0.979 nan 8.310 nan 0.000 0.534 59 H N -0.974 118.400 119.070 0.507 0.000 2.990 59 H HA 0.778 5.333 4.556 -0.002 0.000 0.343 59 H C -1.593 174.028 175.328 0.488 0.000 1.270 59 H CA -1.197 55.231 56.048 0.634 0.000 1.118 59 H CB 1.013 31.178 29.762 0.672 0.000 1.861 59 H HN 0.507 nan 8.280 nan 0.000 0.544 60 L N 2.661 123.988 121.223 0.174 0.000 2.376 60 L HA 0.456 4.794 4.340 -0.002 0.000 0.275 60 L C -1.788 174.988 176.870 -0.156 0.000 0.987 60 L CA -1.258 53.470 54.840 -0.186 0.000 0.828 60 L CB 1.608 43.486 42.059 -0.303 0.000 1.249 60 L HN 0.674 nan 8.230 nan 0.000 0.409 61 L N 6.202 127.244 121.223 -0.301 0.000 2.307 61 L HA 0.644 4.982 4.340 -0.002 0.000 0.284 61 L C -1.281 175.491 176.870 -0.164 0.000 1.023 61 L CA -0.194 54.473 54.840 -0.288 0.000 0.810 61 L CB 1.855 43.716 42.059 -0.330 0.000 1.231 61 L HN 0.356 nan 8.230 nan 0.000 0.423 62 V N 5.647 125.480 119.914 -0.136 0.000 2.357 62 V HA 0.463 4.582 4.120 -0.002 0.000 0.284 62 V C 0.218 176.244 176.094 -0.113 0.000 1.018 62 V CA -0.776 61.485 62.300 -0.066 0.000 0.841 62 V CB 1.288 33.119 31.823 0.013 0.000 0.991 62 V HN 0.760 nan 8.190 nan 0.000 0.437 63 K N 3.062 123.381 120.400 -0.134 0.000 2.098 63 K HA 0.656 4.974 4.320 -0.002 0.000 0.244 63 K C -0.569 175.940 176.600 -0.150 0.000 1.014 63 K CA -0.573 55.583 56.287 -0.218 0.000 0.917 63 K CB 1.040 33.425 32.500 -0.192 0.000 1.072 63 K HN 0.983 nan 8.250 nan 0.000 0.477 64 H N -3.363 115.690 119.070 -0.028 0.000 2.942 64 H HA 0.169 4.723 4.556 -0.002 0.000 0.316 64 H C 0.444 175.768 175.328 -0.007 0.000 1.323 64 H CA -0.704 55.335 56.048 -0.016 0.000 1.144 64 H CB 0.667 30.431 29.762 0.004 0.000 1.866 64 H HN 0.461 nan 8.280 nan 0.000 0.545 65 S N -1.104 114.714 115.700 0.197 0.000 2.469 65 S HA -0.171 4.298 4.470 -0.002 0.000 0.238 65 S C 1.017 175.705 174.600 0.146 0.000 0.998 65 S CA 1.334 59.602 58.200 0.113 0.000 0.957 65 S CB -0.392 62.854 63.200 0.077 0.000 0.764 65 S HN 0.685 nan 8.310 nan 0.000 0.514 66 Q N 1.075 121.081 119.800 0.344 0.000 2.319 66 Q HA 0.300 4.639 4.340 -0.002 0.000 0.202 66 Q C -0.166 175.937 176.000 0.171 0.000 0.896 66 Q CA -0.277 55.683 55.803 0.262 0.000 0.942 66 Q CB 0.424 29.316 28.738 0.256 0.000 1.083 66 Q HN 0.455 nan 8.270 nan 0.000 0.510 67 S N 1.175 116.803 115.700 -0.118 0.000 2.559 67 S HA -0.089 4.379 4.470 -0.002 0.000 0.282 67 S C 1.379 175.950 174.600 -0.048 0.000 1.336 67 S CA -0.068 58.013 58.200 -0.198 0.000 1.037 67 S CB 0.632 63.639 63.200 -0.321 0.000 0.853 67 S HN 0.494 nan 8.310 nan 0.000 0.523 68 R N 2.038 122.524 120.500 -0.022 0.000 2.139 68 R HA -0.089 4.250 4.340 -0.002 0.000 0.243 68 R C -0.045 176.247 176.300 -0.013 0.000 1.145 68 R CA 1.302 57.401 56.100 -0.002 0.000 0.976 68 R CB -0.124 30.182 30.300 0.010 0.000 0.866 68 R HN 0.463 nan 8.270 nan 0.000 0.449 69 R N 1.304 121.785 120.500 -0.032 0.000 2.607 69 R HA 0.273 4.612 4.340 -0.002 0.000 0.278 69 R C -2.445 173.826 176.300 -0.049 0.000 1.637 69 R CA -1.716 54.367 56.100 -0.029 0.000 1.325 69 R CB 1.936 32.225 30.300 -0.018 0.000 1.211 69 R HN 0.153 nan 8.270 nan 0.000 0.565 70 P HA -0.003 nan 4.420 nan 0.000 0.237 70 P C -0.728 176.541 177.300 -0.051 0.000 1.701 70 P CA 0.438 63.504 63.100 -0.057 0.000 0.955 70 P CB 0.399 32.080 31.700 -0.033 0.000 1.937 71 S N 0.015 115.681 115.700 -0.056 0.000 2.537 71 S HA 0.662 5.131 4.470 -0.002 0.000 0.271 71 S C -0.888 173.676 174.600 -0.060 0.000 1.148 71 S CA -0.265 57.905 58.200 -0.050 0.000 0.868 71 S CB 1.332 64.517 63.200 -0.025 0.000 1.115 71 S HN 0.319 nan 8.310 nan 0.000 0.461 72 S N 3.122 118.772 115.700 -0.084 0.000 2.727 72 S HA 0.483 4.952 4.470 -0.002 0.000 0.278 72 S C 0.828 175.386 174.600 -0.070 0.000 1.186 72 S CA -0.537 57.613 58.200 -0.083 0.000 0.836 72 S CB 0.095 63.174 63.200 -0.201 0.000 1.186 72 S HN 1.188 nan 8.310 nan 0.000 0.499 73 W N 1.172 122.461 121.300 -0.019 0.000 2.387 73 W HA -0.034 4.625 4.660 -0.002 0.000 0.272 73 W C 1.140 177.650 176.519 -0.014 0.000 1.224 73 W CA 1.040 58.375 57.345 -0.017 0.000 1.210 73 W CB -0.893 28.554 29.460 -0.022 0.000 1.125 73 W HN 0.674 nan 8.180 nan 0.000 0.572 74 R N 0.528 120.480 120.500 -0.913 0.000 2.161 74 R HA 0.078 4.417 4.340 -0.002 0.000 0.213 74 R C 0.626 176.714 176.300 -0.353 0.000 1.055 74 R CA 0.766 56.352 56.100 -0.856 0.000 0.996 74 R CB -0.023 29.664 30.300 -1.022 0.000 0.901 74 R HN 0.191 nan 8.270 nan 0.000 0.456 75 Q N -0.080 119.573 119.800 -0.246 0.000 2.313 75 Q HA 0.036 4.375 4.340 -0.002 0.000 0.255 75 Q C -0.473 175.471 176.000 -0.094 0.000 0.944 75 Q CA -0.179 55.540 55.803 -0.140 0.000 0.881 75 Q CB 2.117 30.770 28.738 -0.141 0.000 1.375 75 Q HN 0.036 nan 8.270 nan 0.000 0.422 76 E N 3.032 123.199 120.200 -0.055 0.000 2.110 76 E HA -0.105 4.243 4.350 -0.002 0.000 0.193 76 E C -0.233 176.347 176.600 -0.034 0.000 0.988 76 E CA 0.980 57.360 56.400 -0.033 0.000 0.804 76 E CB 0.443 30.133 29.700 -0.016 0.000 0.745 76 E HN 0.283 nan 8.360 nan 0.000 0.458 77 K N 0.877 121.255 120.400 -0.036 0.000 2.483 77 K HA 0.292 4.611 4.320 -0.002 0.000 0.256 77 K C -1.273 175.303 176.600 -0.040 0.000 0.961 77 K CA -0.448 55.821 56.287 -0.031 0.000 0.873 77 K CB 0.928 33.415 32.500 -0.021 0.000 1.107 77 K HN 0.006 nan 8.250 nan 0.000 0.432 78 I N 3.995 124.538 120.570 -0.045 0.000 2.352 78 I HA 0.047 4.216 4.170 -0.002 0.000 0.290 78 I C 1.289 177.394 176.117 -0.021 0.000 1.036 78 I CA 0.055 61.327 61.300 -0.046 0.000 1.336 78 I CB 1.576 39.537 38.000 -0.065 0.000 1.407 78 I HN 0.751 nan 8.210 nan 0.000 0.497 79 T N 2.206 116.751 114.554 -0.015 0.000 2.975 79 T HA 0.123 4.471 4.350 -0.002 0.000 0.257 79 T C 0.803 175.508 174.700 0.010 0.000 1.003 79 T CA -0.559 61.540 62.100 -0.001 0.000 0.932 79 T CB 0.005 68.868 68.868 -0.008 0.000 1.087 79 T HN 0.593 nan 8.240 nan 0.000 0.512 80 R N 2.592 123.096 120.500 0.007 0.000 2.640 80 R HA 0.272 4.610 4.340 -0.002 0.000 0.270 80 R C 0.272 176.599 176.300 0.045 0.000 1.024 80 R CA 0.095 56.202 56.100 0.012 0.000 1.085 80 R CB -0.404 29.896 30.300 -0.000 0.000 0.963 80 R HN 0.264 nan 8.270 nan 0.000 0.426 81 T N -0.716 113.852 114.554 0.024 0.000 2.860 81 T HA 0.055 4.403 4.350 -0.002 0.000 0.299 81 T C 1.127 175.833 174.700 0.010 0.000 1.045 81 T CA -0.502 61.609 62.100 0.018 0.000 1.071 81 T CB 1.299 70.161 68.868 -0.010 0.000 0.985 81 T HN 0.828 nan 8.240 nan 0.000 0.537 82 K N 0.516 120.853 120.400 -0.106 0.000 2.089 82 K HA -0.269 4.050 4.320 -0.002 0.000 0.210 82 K C 2.144 178.696 176.600 -0.081 0.000 1.048 82 K CA 2.195 58.302 56.287 -0.299 0.000 0.926 82 K CB -0.214 31.971 32.500 -0.524 0.000 0.714 82 K HN 0.891 nan 8.250 nan 0.000 0.448 83 E N 0.360 120.531 120.200 -0.047 0.000 2.106 83 E HA -0.194 4.154 4.350 -0.002 0.000 0.192 83 E C 1.622 178.210 176.600 -0.020 0.000 0.984 83 E CA 1.147 57.538 56.400 -0.016 0.000 0.806 83 E CB 0.095 29.783 29.700 -0.021 0.000 0.750 83 E HN 0.397 nan 8.360 nan 0.000 0.458 84 E N 0.048 120.233 120.200 -0.026 0.000 2.106 84 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 84 E C 1.964 178.534 176.600 -0.051 0.000 0.984 84 E CA 0.818 57.194 56.400 -0.041 0.000 0.806 84 E CB -0.057 29.624 29.700 -0.033 0.000 0.750 84 E HN 0.354 nan 8.360 nan 0.000 0.458 85 A N 1.019 123.830 122.820 -0.015 0.000 1.902 85 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 85 A C 2.135 179.690 177.584 -0.048 0.000 1.181 85 A CA 0.987 53.018 52.037 -0.010 0.000 0.623 85 A CB -0.461 18.599 19.000 0.099 0.000 0.818 85 A HN 0.250 nan 8.150 nan 0.000 0.443 86 L N 0.129 121.338 121.223 -0.023 0.000 2.093 86 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 86 L C 2.116 178.949 176.870 -0.061 0.000 1.085 86 L CA 2.379 57.207 54.840 -0.021 0.000 0.755 86 L CB -0.617 41.489 42.059 0.080 0.000 0.904 86 L HN 0.518 nan 8.230 nan 0.000 0.435 87 E N -0.320 119.834 120.200 -0.077 0.000 2.058 87 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 87 E C 2.254 178.725 176.600 -0.215 0.000 0.997 87 E CA 1.843 58.174 56.400 -0.114 0.000 0.801 87 E CB -0.386 29.251 29.700 -0.105 0.000 0.746 87 E HN 0.499 nan 8.360 nan 0.000 0.450 88 L N 0.759 121.817 121.223 -0.274 0.000 2.017 88 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 88 L C 2.475 178.911 176.870 -0.723 0.000 1.073 88 L CA 0.713 55.226 54.840 -0.545 0.000 0.745 88 L CB -0.360 41.436 42.059 -0.439 0.000 0.894 88 L HN 0.234 nan 8.230 nan 0.000 0.432 89 I N 0.178 120.554 120.570 -0.323 0.000 2.163 89 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 89 I C 2.222 178.286 176.117 -0.088 0.000 1.085 89 I CA 1.577 62.811 61.300 -0.110 0.000 1.347 89 I CB -1.086 36.891 38.000 -0.038 0.000 1.044 89 I HN 0.409 nan 8.210 nan 0.000 0.408 90 N N 1.073 119.709 118.700 -0.107 0.000 2.166 90 N HA -0.107 4.632 4.740 -0.002 0.000 0.186 90 N C 1.923 177.387 175.510 -0.076 0.000 1.019 90 N CA 1.488 54.506 53.050 -0.053 0.000 0.856 90 N CB -0.579 37.883 38.487 -0.042 0.000 0.993 90 N HN 0.417 nan 8.380 nan 0.000 0.426 91 G N -0.638 108.048 108.800 -0.190 0.000 2.421 91 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 91 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 91 G C 1.336 176.195 174.900 -0.068 0.000 1.143 91 G CA 0.256 45.254 45.100 -0.171 0.000 0.784 91 G HN 0.383 nan 8.290 nan 0.000 0.541 92 Y N 0.215 120.488 120.300 -0.045 0.000 2.263 92 Y HA 0.054 4.603 4.550 -0.002 0.000 0.292 92 Y C 2.725 178.635 175.900 0.016 0.000 1.130 92 Y CA 0.065 58.149 58.100 -0.027 0.000 1.179 92 Y CB -0.043 38.387 38.460 -0.050 0.000 0.998 92 Y HN 0.101 nan 8.280 nan 0.000 0.532 93 I N 0.184 120.864 120.570 0.184 0.000 2.286 93 I HA -0.337 3.831 4.170 -0.002 0.000 0.248 93 I C 2.301 178.491 176.117 0.121 0.000 1.115 93 I CA 1.391 62.782 61.300 0.152 0.000 1.392 93 I CB -0.397 37.676 38.000 0.121 0.000 1.065 93 I HN 0.350 nan 8.210 nan 0.000 0.418 94 Q N 0.644 120.496 119.800 0.087 0.000 2.050 94 Q HA -0.235 4.103 4.340 -0.002 0.000 0.202 94 Q C 2.239 178.291 176.000 0.086 0.000 0.980 94 Q CA 1.512 57.358 55.803 0.072 0.000 0.840 94 Q CB -0.091 28.671 28.738 0.040 0.000 0.898 94 Q HN 0.464 nan 8.270 nan 0.000 0.424 95 K N 0.255 120.716 120.400 0.100 0.000 2.097 95 K HA -0.097 4.221 4.320 -0.002 0.000 0.205 95 K C 1.990 178.657 176.600 0.112 0.000 1.050 95 K CA 0.945 57.295 56.287 0.105 0.000 0.938 95 K CB -0.009 32.569 32.500 0.130 0.000 0.718 95 K HN 0.190 nan 8.250 nan 0.000 0.442 96 I N 1.015 121.664 120.570 0.132 0.000 2.286 96 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 96 I C 2.074 178.269 176.117 0.129 0.000 1.104 96 I CA 1.206 62.592 61.300 0.143 0.000 1.397 96 I CB -0.073 38.044 38.000 0.194 0.000 1.072 96 I HN 0.058 nan 8.210 nan 0.000 0.417 97 K N 0.609 121.083 120.400 0.123 0.000 2.148 97 K HA -0.119 4.199 4.320 -0.002 0.000 0.204 97 K C 2.188 178.846 176.600 0.096 0.000 1.050 97 K CA 1.711 58.063 56.287 0.109 0.000 0.942 97 K CB -0.160 32.404 32.500 0.106 0.000 0.724 97 K HN 0.378 nan 8.250 nan 0.000 0.446 98 S N -0.546 115.207 115.700 0.089 0.000 2.481 98 S HA 0.014 4.482 4.470 -0.002 0.000 0.231 98 S C 1.527 176.170 174.600 0.072 0.000 0.996 98 S CA 0.737 58.983 58.200 0.077 0.000 0.942 98 S CB 0.023 63.264 63.200 0.069 0.000 0.768 98 S HN 0.451 nan 8.310 nan 0.000 0.520 99 G N 1.249 110.096 108.800 0.078 0.000 2.176 99 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.253 99 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.253 99 G C 0.557 175.496 174.900 0.066 0.000 0.979 99 G CA 0.552 45.694 45.100 0.071 0.000 0.641 99 G HN 0.610 nan 8.290 nan 0.000 0.530 100 E N -0.106 120.135 120.200 0.068 0.000 2.150 100 E HA -0.026 4.322 4.350 -0.002 0.000 0.193 100 E C 0.568 177.210 176.600 0.069 0.000 0.985 100 E CA 1.174 57.612 56.400 0.064 0.000 0.814 100 E CB 0.050 29.788 29.700 0.064 0.000 0.752 100 E HN 0.533 nan 8.360 nan 0.000 0.466 101 E N 0.982 121.230 120.200 0.080 0.000 2.393 101 E HA 0.188 4.537 4.350 -0.002 0.000 0.273 101 E C -1.345 175.304 176.600 0.082 0.000 0.918 101 E CA -0.642 55.804 56.400 0.077 0.000 0.773 101 E CB 1.797 31.551 29.700 0.090 0.000 1.275 101 E HN 0.161 nan 8.360 nan 0.000 0.451 102 D N -0.472 119.972 120.400 0.074 0.000 2.326 102 D HA 0.192 4.831 4.640 -0.002 0.000 0.251 102 D C 0.751 177.123 176.300 0.119 0.000 1.023 102 D CA -0.720 53.346 54.000 0.110 0.000 0.966 102 D CB 0.846 41.710 40.800 0.108 0.000 1.156 102 D HN 0.332 nan 8.370 nan 0.000 0.494 103 F N 0.410 120.381 119.950 0.035 0.000 2.095 103 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 103 F C 1.920 177.728 175.800 0.013 0.000 1.104 103 F CA 1.664 59.684 58.000 0.034 0.000 1.232 103 F CB 0.009 39.035 39.000 0.044 0.000 0.987 103 F HN 0.370 nan 8.300 nan 0.000 0.475 104 E N -0.293 120.082 120.200 0.292 0.000 2.118 104 E HA -0.235 4.113 4.350 -0.002 0.000 0.195 104 E C 2.408 179.000 176.600 -0.012 0.000 0.992 104 E CA 1.538 58.031 56.400 0.156 0.000 0.804 104 E CB -0.499 29.285 29.700 0.141 0.000 0.741 104 E HN 0.368 nan 8.360 nan 0.000 0.458 105 S N -0.070 115.614 115.700 -0.028 0.000 2.356 105 S HA -0.100 4.369 4.470 -0.002 0.000 0.223 105 S C 1.844 176.339 174.600 -0.175 0.000 1.032 105 S CA 0.907 59.059 58.200 -0.081 0.000 1.005 105 S CB -0.178 63.000 63.200 -0.036 0.000 0.867 105 S HN 0.190 nan 8.310 nan 0.000 0.449 106 L N 1.045 122.153 121.223 -0.192 0.000 2.093 106 L HA 0.009 4.348 4.340 -0.002 0.000 0.208 106 L C 3.002 179.658 176.870 -0.356 0.000 1.085 106 L CA 1.061 55.748 54.840 -0.254 0.000 0.755 106 L CB -0.879 41.004 42.059 -0.294 0.000 0.904 106 L HN 0.407 nan 8.230 nan 0.000 0.435 107 A N 0.096 122.673 122.820 -0.405 0.000 1.877 107 A HA -0.204 4.114 4.320 -0.002 0.000 0.216 107 A C 2.546 180.039 177.584 -0.151 0.000 1.186 107 A CA 2.153 54.010 52.037 -0.300 0.000 0.620 107 A CB -0.684 18.181 19.000 -0.225 0.000 0.822 107 A HN 0.379 nan 8.150 nan 0.000 0.443 108 S N -0.112 115.499 115.700 -0.148 0.000 2.365 108 S HA -0.261 4.208 4.470 -0.002 0.000 0.225 108 S C 2.092 176.609 174.600 -0.138 0.000 1.039 108 S CA 1.856 59.974 58.200 -0.137 0.000 1.033 108 S CB -0.389 62.726 63.200 -0.143 0.000 0.887 108 S HN 0.734 nan 8.310 nan 0.000 0.447 109 Q N -0.987 118.604 119.800 -0.348 0.000 2.187 109 Q HA 0.127 4.466 4.340 -0.002 0.000 0.199 109 Q C 1.046 176.703 176.000 -0.572 0.000 0.957 109 Q CA 1.054 56.473 55.803 -0.640 0.000 0.857 109 Q CB 0.019 27.886 28.738 -1.452 0.000 0.929 109 Q HN 0.612 nan 8.270 nan 0.000 0.453 110 F N -1.403 118.523 119.950 -0.041 0.000 2.880 110 F HA 0.211 4.737 4.527 -0.002 0.000 0.346 110 F C 0.763 176.487 175.800 -0.127 0.000 1.054 110 F CA -0.692 57.223 58.000 -0.142 0.000 1.151 110 F CB 0.940 39.720 39.000 -0.368 0.000 1.066 110 F HN -0.225 nan 8.300 nan 0.000 0.566 111 S N 1.101 116.840 115.700 0.064 0.000 2.549 111 S HA -0.021 4.448 4.470 -0.002 0.000 0.286 111 S C 0.782 175.442 174.600 0.099 0.000 1.314 111 S CA -0.232 57.984 58.200 0.027 0.000 1.062 111 S CB 0.327 63.509 63.200 -0.029 0.000 0.865 111 S HN 0.166 nan 8.310 nan 0.000 0.498 112 D N 2.642 123.021 120.400 -0.035 0.000 2.328 112 D HA 0.089 4.727 4.640 -0.002 0.000 0.226 112 D C 0.343 176.676 176.300 0.055 0.000 1.066 112 D CA 0.141 54.081 54.000 -0.099 0.000 0.861 112 D CB -0.094 40.617 40.800 -0.147 0.000 0.912 112 D HN 0.425 nan 8.370 nan 0.000 0.521 113 C N 1.286 120.661 119.300 0.125 0.000 2.365 113 C HA 0.222 4.680 4.460 -0.002 0.000 0.351 113 C C 2.346 177.509 174.990 0.288 0.000 1.240 113 C CA -0.291 58.832 59.018 0.175 0.000 2.062 113 C CB 0.695 28.521 27.740 0.143 0.000 2.387 113 C HN 0.332 nan 8.230 nan 0.000 0.537 114 S N 2.826 118.657 115.700 0.217 0.000 2.442 114 S HA -0.159 4.309 4.470 -0.002 0.000 0.236 114 S C 1.683 176.262 174.600 -0.036 0.000 1.007 114 S CA 1.559 59.790 58.200 0.052 0.000 0.965 114 S CB -0.694 62.529 63.200 0.037 0.000 0.773 114 S HN 1.251 nan 8.310 nan 0.000 0.504 115 S N 2.265 118.002 115.700 0.060 0.000 2.462 115 S HA -0.004 4.465 4.470 -0.002 0.000 0.243 115 S C 1.940 176.552 174.600 0.020 0.000 1.003 115 S CA 0.770 59.010 58.200 0.066 0.000 0.970 115 S CB -0.933 62.379 63.200 0.187 0.000 0.762 115 S HN 0.849 nan 8.310 nan 0.000 0.510 116 A N 2.343 125.157 122.820 -0.011 0.000 1.986 116 A HA -0.158 4.161 4.320 -0.002 0.000 0.220 116 A C 2.165 179.636 177.584 -0.188 0.000 1.171 116 A CA 1.662 53.665 52.037 -0.056 0.000 0.640 116 A CB -0.484 18.541 19.000 0.042 0.000 0.811 116 A HN 0.416 nan 8.150 nan 0.000 0.451 117 K N -0.272 119.957 120.400 -0.285 0.000 2.365 117 K HA 0.097 4.416 4.320 -0.002 0.000 0.199 117 K C 1.253 177.767 176.600 -0.143 0.000 1.045 117 K CA 1.038 57.159 56.287 -0.277 0.000 0.962 117 K CB -0.603 31.722 32.500 -0.292 0.000 0.759 117 K HN 0.453 nan 8.250 nan 0.000 0.469 118 A N 0.778 123.549 122.820 -0.081 0.000 2.708 118 A HA 0.241 4.560 4.320 -0.002 0.000 0.293 118 A C -0.159 177.436 177.584 0.017 0.000 1.303 118 A CA -0.417 51.605 52.037 -0.025 0.000 0.949 118 A CB -0.319 18.681 19.000 -0.000 0.000 1.121 118 A HN 0.305 nan 8.150 nan 0.000 0.542 119 R N -1.482 119.019 120.500 0.001 0.000 3.758 119 R HA -0.246 4.093 4.340 -0.002 0.000 0.299 119 R C 1.099 177.482 176.300 0.139 0.000 1.182 119 R CA 0.843 56.970 56.100 0.045 0.000 0.809 119 R CB -2.334 28.000 30.300 0.057 0.000 1.249 119 R HN 1.715 nan 8.270 nan 0.000 0.497 120 G N -0.007 108.872 108.800 0.133 0.000 2.159 120 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.256 120 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.256 120 G C -0.184 174.904 174.900 0.313 0.000 0.977 120 G CA 0.193 45.442 45.100 0.249 0.000 0.652 120 G HN 0.568 nan 8.290 nan 0.000 0.531 121 D N 0.058 120.580 120.400 0.202 0.000 2.383 121 D HA 0.403 5.042 4.640 -0.002 0.000 0.252 121 D C 1.579 177.976 176.300 0.162 0.000 1.166 121 D CA -0.194 53.908 54.000 0.171 0.000 0.879 121 D CB 0.330 41.192 40.800 0.102 0.000 1.164 121 D HN 0.142 nan 8.370 nan 0.000 0.462 122 L N 3.144 124.478 121.223 0.185 0.000 2.616 122 L HA 0.342 4.680 4.340 -0.002 0.000 0.229 122 L C 1.495 178.466 176.870 0.167 0.000 1.110 122 L CA 0.162 55.092 54.840 0.150 0.000 0.884 122 L CB -0.682 41.451 42.059 0.124 0.000 1.115 122 L HN 0.757 nan 8.230 nan 0.000 0.481 123 G N 0.684 109.575 108.800 0.153 0.000 2.698 123 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.233 123 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.233 123 G C -0.196 174.806 174.900 0.169 0.000 1.352 123 G CA -0.389 44.786 45.100 0.124 0.000 0.879 123 G HN 0.418 nan 8.290 nan 0.000 0.567 124 A N -0.364 122.510 122.820 0.091 0.000 2.304 124 A HA 0.988 5.306 4.320 -0.002 0.000 0.301 124 A C -0.166 177.501 177.584 0.138 0.000 1.132 124 A CA 0.683 52.710 52.037 -0.017 0.000 0.819 124 A CB 0.418 19.383 19.000 -0.058 0.000 1.094 124 A HN 2.165 nan 8.150 nan 0.000 0.492 125 F N -0.158 119.810 119.950 0.030 0.000 2.686 125 F HA 0.763 5.289 4.527 -0.001 0.000 0.311 125 F C -0.038 175.881 175.800 0.200 0.000 1.128 125 F CA -0.500 57.554 58.000 0.090 0.000 0.946 125 F CB 1.017 40.072 39.000 0.092 0.000 1.336 125 F HN 0.649 nan 8.300 nan 0.000 0.457 126 S N 0.533 116.501 115.700 0.448 0.000 2.766 126 S HA 0.679 5.147 4.470 -0.002 0.000 0.307 126 S C -0.444 174.412 174.600 0.427 0.000 1.121 126 S CA -1.177 57.273 58.200 0.416 0.000 0.980 126 S CB 1.571 64.887 63.200 0.194 0.000 1.159 126 S HN 0.846 nan 8.310 nan 0.000 0.546 127 R N -0.532 119.986 120.500 0.029 0.000 2.738 127 R HA 0.451 4.790 4.340 -0.002 0.000 0.268 127 R C 1.321 177.629 176.300 0.013 0.000 1.062 127 R CA 1.009 57.039 56.100 -0.115 0.000 1.158 127 R CB -0.003 30.044 30.300 -0.422 0.000 1.046 127 R HN 1.268 nan 8.270 nan 0.000 0.493 128 G N 0.497 109.308 108.800 0.018 0.000 2.175 128 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.244 128 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.244 128 G C 0.591 175.514 174.900 0.040 0.000 0.982 128 G CA 0.399 45.512 45.100 0.022 0.000 0.641 128 G HN 0.640 nan 8.290 nan 0.000 0.527 129 Q N -1.110 118.733 119.800 0.071 0.000 2.471 129 Q HA 0.408 4.746 4.340 -0.002 0.000 0.241 129 Q C 1.260 177.224 176.000 -0.059 0.000 0.886 129 Q CA 0.279 56.096 55.803 0.024 0.000 0.953 129 Q CB 0.374 29.149 28.738 0.061 0.000 1.108 129 Q HN 0.474 nan 8.270 nan 0.000 0.575 130 M N 1.094 120.649 119.600 -0.075 0.000 2.573 130 M HA 0.265 4.744 4.480 -0.002 0.000 0.309 130 M C -0.142 176.123 176.300 -0.058 0.000 1.202 130 M CA -0.373 54.819 55.300 -0.179 0.000 0.975 130 M CB 0.980 33.394 32.600 -0.309 0.000 1.600 130 M HN 0.055 nan 8.290 nan 0.000 0.479 131 Q N 1.223 120.977 119.800 -0.077 0.000 2.310 131 Q HA -0.095 4.243 4.340 -0.002 0.000 0.315 131 Q C 1.046 177.088 176.000 0.070 0.000 1.081 131 Q CA 0.355 56.161 55.803 0.005 0.000 0.981 131 Q CB 0.795 29.540 28.738 0.010 0.000 1.184 131 Q HN 0.364 nan 8.270 nan 0.000 0.389 132 K N 3.332 123.771 120.400 0.066 0.000 2.044 132 K HA -0.180 4.139 4.320 -0.002 0.000 0.210 132 K C -0.896 175.762 176.600 0.097 0.000 1.049 132 K CA 1.944 58.276 56.287 0.075 0.000 0.927 132 K CB -1.089 31.443 32.500 0.053 0.000 0.713 132 K HN 0.478 nan 8.250 nan 0.000 0.443 133 P HA -0.091 nan 4.420 nan 0.000 0.219 133 P C 1.321 178.669 177.300 0.080 0.000 1.150 133 P CA 0.824 63.983 63.100 0.099 0.000 0.814 133 P CB -0.080 31.703 31.700 0.140 0.000 0.787 134 F N 0.960 120.875 119.950 -0.059 0.000 2.084 134 F HA -0.143 4.383 4.527 -0.003 0.000 0.296 134 F C 2.393 178.193 175.800 -0.000 0.000 1.111 134 F CA 1.545 59.464 58.000 -0.136 0.000 1.224 134 F CB -0.327 38.490 39.000 -0.306 0.000 0.991 134 F HN -0.125 nan 8.300 nan 0.000 0.471 135 E N 0.041 120.419 120.200 0.297 0.000 2.058 135 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 135 E C 1.796 178.593 176.600 0.329 0.000 0.997 135 E CA 1.847 58.485 56.400 0.397 0.000 0.801 135 E CB -0.271 29.609 29.700 0.301 0.000 0.746 135 E HN 0.370 nan 8.360 nan 0.000 0.450 136 D N 0.232 120.725 120.400 0.155 0.000 2.117 136 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 136 D C 1.832 178.157 176.300 0.043 0.000 0.987 136 D CA 1.419 55.477 54.000 0.096 0.000 0.829 136 D CB -0.361 40.459 40.800 0.035 0.000 0.961 136 D HN 0.330 nan 8.370 nan 0.000 0.460 137 A N 0.492 123.288 122.820 -0.041 0.000 1.902 137 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 137 A C 2.454 179.953 177.584 -0.143 0.000 1.181 137 A CA 1.845 53.799 52.037 -0.140 0.000 0.623 137 A CB -0.573 18.304 19.000 -0.206 0.000 0.818 137 A HN 0.160 nan 8.150 nan 0.000 0.443 138 S N -0.855 114.765 115.700 -0.134 0.000 2.368 138 S HA -0.103 4.365 4.470 -0.002 0.000 0.225 138 S C 1.469 175.944 174.600 -0.208 0.000 1.030 138 S CA 1.487 59.592 58.200 -0.158 0.000 0.999 138 S CB -0.485 62.763 63.200 0.080 0.000 0.844 138 S HN 0.548 nan 8.310 nan 0.000 0.459 139 F N 1.072 120.991 119.950 -0.051 0.000 2.710 139 F HA 0.249 4.774 4.527 -0.003 0.000 0.298 139 F C 2.129 177.885 175.800 -0.073 0.000 1.137 139 F CA 0.389 58.351 58.000 -0.063 0.000 1.444 139 F CB -0.169 38.815 39.000 -0.028 0.000 1.111 139 F HN 0.180 nan 8.300 nan 0.000 0.580 140 A N -0.441 122.401 122.820 0.036 0.000 2.147 140 A HA 0.238 4.556 4.320 -0.002 0.000 0.211 140 A C 0.957 178.508 177.584 -0.056 0.000 1.160 140 A CA -0.043 51.972 52.037 -0.036 0.000 0.781 140 A CB -0.398 18.521 19.000 -0.134 0.000 0.842 140 A HN 0.155 nan 8.150 nan 0.000 0.475 141 L N 0.880 122.054 121.223 -0.082 0.000 2.439 141 L HA 0.232 4.570 4.340 -0.002 0.000 0.269 141 L C 0.595 177.441 176.870 -0.040 0.000 1.179 141 L CA -0.428 54.374 54.840 -0.063 0.000 0.828 141 L CB 0.582 42.573 42.059 -0.112 0.000 1.106 141 L HN 0.312 nan 8.230 nan 0.000 0.467 142 R N 0.531 121.034 120.500 0.005 0.000 2.560 142 R HA 0.244 4.583 4.340 -0.002 0.000 0.270 142 R C -0.251 176.015 176.300 -0.056 0.000 1.074 142 R CA -0.669 55.423 56.100 -0.013 0.000 1.140 142 R CB 0.449 30.759 30.300 0.017 0.000 1.073 142 R HN 0.509 nan 8.270 nan 0.000 0.527 143 T N 1.208 115.722 114.554 -0.067 0.000 2.908 143 T HA 0.141 4.489 4.350 -0.002 0.000 0.301 143 T C 1.241 175.902 174.700 -0.065 0.000 1.019 143 T CA 1.421 63.472 62.100 -0.082 0.000 1.152 143 T CB 0.558 69.382 68.868 -0.074 0.000 0.966 143 T HN 0.879 nan 8.240 nan 0.000 0.540 144 G N 2.776 111.528 108.800 -0.080 0.000 2.195 144 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.246 144 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.246 144 G C -0.018 174.846 174.900 -0.061 0.000 0.984 144 G CA 0.193 45.253 45.100 -0.066 0.000 0.633 144 G HN 0.793 nan 8.290 nan 0.000 0.525 145 E N 0.257 120.422 120.200 -0.058 0.000 2.266 145 E HA 0.652 5.000 4.350 -0.002 0.000 0.277 145 E C 0.210 176.776 176.600 -0.057 0.000 1.018 145 E CA -0.806 55.580 56.400 -0.023 0.000 0.840 145 E CB 0.611 30.322 29.700 0.019 0.000 1.082 145 E HN 0.350 nan 8.360 nan 0.000 0.395 146 M N 3.395 122.983 119.600 -0.019 0.000 2.404 146 M HA 0.268 4.746 4.480 -0.002 0.000 0.338 146 M C -0.278 176.033 176.300 0.019 0.000 1.150 146 M CA -0.501 54.788 55.300 -0.020 0.000 1.016 146 M CB 1.409 34.030 32.600 0.035 0.000 1.672 146 M HN 0.640 nan 8.290 nan 0.000 0.448 147 S N 3.094 118.796 115.700 0.004 0.000 2.634 147 S HA 0.654 5.123 4.470 -0.002 0.000 0.261 147 S C 0.393 175.026 174.600 0.055 0.000 1.271 147 S CA -0.372 57.823 58.200 -0.009 0.000 0.985 147 S CB 0.890 64.064 63.200 -0.043 0.000 0.968 147 S HN 0.875 nan 8.310 nan 0.000 0.568 148 G N -0.134 108.694 108.800 0.047 0.000 2.531 148 G HA2 0.544 4.503 3.960 -0.002 0.000 0.253 148 G HA3 0.544 4.503 3.960 -0.002 0.000 0.253 148 G C -2.949 172.013 174.900 0.102 0.000 1.439 148 G CA -1.757 43.404 45.100 0.102 0.000 1.056 148 G HN 0.610 nan 8.290 nan 0.000 0.555 149 P HA 0.312 nan 4.420 nan 0.000 0.271 149 P C -0.705 176.634 177.300 0.065 0.000 1.226 149 P CA -0.133 62.987 63.100 0.033 0.000 0.765 149 P CB 1.300 32.994 31.700 -0.011 0.000 0.835 150 V N 5.409 125.341 119.914 0.031 0.000 2.487 150 V HA 0.392 4.510 4.120 -0.002 0.000 0.298 150 V C -0.337 175.860 176.094 0.171 0.000 1.028 150 V CA -0.401 61.990 62.300 0.151 0.000 0.860 150 V CB 0.860 32.735 31.823 0.087 0.000 0.991 150 V HN 0.322 nan 8.190 nan 0.000 0.427 151 F N 3.258 123.340 119.950 0.219 0.000 2.420 151 F HA 0.722 5.248 4.527 -0.002 0.000 0.342 151 F C 0.779 176.732 175.800 0.255 0.000 1.113 151 F CA -0.269 57.880 58.000 0.248 0.000 1.059 151 F CB 2.030 41.130 39.000 0.167 0.000 1.128 151 F HN 0.609 nan 8.300 nan 0.000 0.475 152 T N -2.288 112.537 114.554 0.453 0.000 2.716 152 T HA 0.292 4.641 4.350 -0.002 0.000 0.286 152 T C 0.386 175.253 174.700 0.279 0.000 1.052 152 T CA -0.818 61.483 62.100 0.334 0.000 1.024 152 T CB 1.475 70.549 68.868 0.344 0.000 1.349 152 T HN 0.366 nan 8.240 nan 0.000 0.525 153 D N 0.554 121.069 120.400 0.192 0.000 2.309 153 D HA -0.016 4.622 4.640 -0.002 0.000 0.212 153 D C 1.980 178.331 176.300 0.086 0.000 0.968 153 D CA 0.885 54.967 54.000 0.137 0.000 0.882 153 D CB -0.140 40.716 40.800 0.093 0.000 0.918 153 D HN 0.490 nan 8.370 nan 0.000 0.503 154 S N -0.408 115.359 115.700 0.112 0.000 2.402 154 S HA 0.186 4.654 4.470 -0.002 0.000 0.229 154 S C 1.346 175.882 174.600 -0.107 0.000 1.021 154 S CA 0.785 59.001 58.200 0.026 0.000 0.974 154 S CB 0.484 63.744 63.200 0.100 0.000 0.800 154 S HN 0.537 nan 8.310 nan 0.000 0.484 155 G N 0.342 109.111 108.800 -0.052 0.000 2.347 155 G HA2 0.166 4.125 3.960 -0.002 0.000 0.224 155 G HA3 0.166 4.125 3.960 -0.002 0.000 0.224 155 G C -1.715 173.172 174.900 -0.021 0.000 1.318 155 G CA -0.910 44.089 45.100 -0.169 0.000 1.016 155 G HN 0.192 nan 8.290 nan 0.000 0.469 156 I N 1.512 122.000 120.570 -0.137 0.000 2.474 156 I HA 0.500 4.669 4.170 -0.002 0.000 0.294 156 I C -0.359 175.653 176.117 -0.175 0.000 1.005 156 I CA -0.861 60.314 61.300 -0.209 0.000 1.113 156 I CB 1.913 39.699 38.000 -0.357 0.000 1.289 156 I HN 0.429 nan 8.210 nan 0.000 0.436 157 H N 5.775 124.858 119.070 0.022 0.000 2.679 157 H HA 0.596 5.151 4.556 -0.002 0.000 0.367 157 H C -0.867 174.546 175.328 0.142 0.000 1.162 157 H CA -0.735 55.421 56.048 0.180 0.000 1.181 157 H CB 2.951 32.950 29.762 0.394 0.000 1.693 157 H HN 0.358 nan 8.280 nan 0.000 0.538 158 I N 3.019 123.793 120.570 0.340 0.000 2.412 158 I HA 0.289 4.458 4.170 -0.002 0.000 0.296 158 I C -0.135 176.259 176.117 0.462 0.000 0.987 158 I CA -0.460 61.047 61.300 0.345 0.000 1.180 158 I CB 1.551 39.771 38.000 0.366 0.000 1.340 158 I HN 0.244 nan 8.210 nan 0.000 0.455 159 I N 6.397 127.119 120.570 0.252 0.000 2.465 159 I HA 0.384 4.552 4.170 -0.002 0.000 0.291 159 I C -1.039 175.029 176.117 -0.081 0.000 1.014 159 I CA -0.822 60.540 61.300 0.104 0.000 1.093 159 I CB 2.185 40.054 38.000 -0.218 0.000 1.267 159 I HN 0.316 nan 8.210 nan 0.000 0.431 160 L N 6.751 127.798 121.223 -0.294 0.000 2.325 160 L HA 0.499 4.837 4.340 -0.002 0.000 0.281 160 L C -0.211 176.494 176.870 -0.275 0.000 1.004 160 L CA -0.304 54.251 54.840 -0.475 0.000 0.823 160 L CB 1.306 42.674 42.059 -1.151 0.000 1.236 160 L HN 0.584 nan 8.230 nan 0.000 0.415 161 R N 2.395 122.768 120.500 -0.211 0.000 2.234 161 R HA 0.329 4.668 4.340 -0.002 0.000 0.324 161 R C 0.355 176.554 176.300 -0.170 0.000 1.054 161 R CA 0.630 56.617 56.100 -0.188 0.000 0.912 161 R CB 0.832 31.014 30.300 -0.197 0.000 1.030 161 R HN 0.889 nan 8.270 nan 0.000 0.455 162 T N -0.108 114.354 114.554 -0.153 0.000 3.014 162 T HA 0.218 4.566 4.350 -0.002 0.000 0.250 162 T C 0.185 174.818 174.700 -0.112 0.000 1.060 162 T CA 0.067 62.095 62.100 -0.120 0.000 1.040 162 T CB 0.273 69.087 68.868 -0.091 0.000 0.971 162 T HN 0.658 nan 8.240 nan 0.000 0.497 163 E N 0.000 120.113 120.200 -0.144 0.000 2.725 163 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 163 E CA 0.000 56.316 56.400 -0.140 0.000 0.976 163 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440