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 2zqt_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYF NHITNASQWE RPSGXXXXXG KNGQGEPARV DATA SEQUENCE RCSHLLVKHS QSRRPSSWRQ EKITRTKEEA LELINGYIQK IKSGEEDFES DATA SEQUENCE LASQFSDCSS AKARGDLGAF SRGQAQKPFE DASFALRTGE MSGPVFTDSG DATA SEQUENCE IHIILRTE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.643 176.600 0.072 0.000 0.988 6 K CA 0.000 56.316 56.287 0.048 0.000 0.838 6 K CB 0.000 32.522 32.500 0.037 0.000 1.064 7 L N -0.407 120.844 121.223 0.048 0.000 0.595 7 L HA -0.177 4.164 4.340 0.002 0.000 0.356 7 L C -2.377 174.565 176.870 0.120 0.000 1.004 7 L CA -0.692 54.184 54.840 0.060 0.000 1.223 7 L CB -1.052 41.095 42.059 0.147 0.000 0.049 7 L HN 0.616 nan 8.230 nan 0.000 0.097 8 P HA 0.235 nan 4.420 nan 0.000 0.274 8 P C -2.449 175.036 177.300 0.308 0.000 1.260 8 P CA -1.017 62.213 63.100 0.216 0.000 0.793 8 P CB -0.007 31.835 31.700 0.238 0.000 1.048 9 P HA 0.041 nan 4.420 nan 0.000 0.261 9 P C 0.959 178.284 177.300 0.042 0.000 1.183 9 P CA 1.619 64.785 63.100 0.110 0.000 0.761 9 P CB -0.192 31.547 31.700 0.065 0.000 0.785 10 G N 1.218 110.029 108.800 0.018 0.000 2.241 10 G HA2 -0.224 3.737 3.960 0.002 0.000 0.244 10 G HA3 -0.224 3.737 3.960 0.002 0.000 0.244 10 G C -0.360 174.495 174.900 -0.074 0.000 0.998 10 G CA -0.624 44.420 45.100 -0.092 0.000 0.621 10 G HN 0.412 nan 8.290 nan 0.000 0.519 11 W N 1.513 122.857 121.300 0.074 0.000 2.315 11 W HA 0.677 5.338 4.660 0.001 0.000 0.316 11 W C 0.579 177.198 176.519 0.165 0.000 1.211 11 W CA -0.163 57.233 57.345 0.086 0.000 1.201 11 W CB 0.927 30.422 29.460 0.058 0.000 1.184 11 W HN 0.251 nan 8.180 nan 0.000 0.544 12 E N 2.764 123.244 120.200 0.467 0.000 2.331 12 E HA 0.183 4.534 4.350 0.002 0.000 0.275 12 E C -1.169 175.589 176.600 0.264 0.000 0.895 12 E CA -0.961 55.651 56.400 0.354 0.000 0.753 12 E CB 1.479 31.410 29.700 0.385 0.000 1.216 12 E HN 0.318 nan 8.360 nan 0.000 0.434 13 K N 3.534 124.018 120.400 0.140 0.000 2.339 13 K HA 0.194 4.515 4.320 0.002 0.000 0.286 13 K C -0.640 175.820 176.600 -0.233 0.000 1.050 13 K CA -0.167 56.002 56.287 -0.197 0.000 0.956 13 K CB 0.494 32.892 32.500 -0.169 0.000 0.990 13 K HN 0.385 nan 8.250 nan 0.000 0.475 14 R N 3.279 123.497 120.500 -0.471 0.000 2.888 14 R HA 0.444 4.785 4.340 0.002 0.000 0.264 14 R C -0.602 175.435 176.300 -0.439 0.000 1.045 14 R CA -0.953 54.860 56.100 -0.479 0.000 0.962 14 R CB 1.400 31.281 30.300 -0.700 0.000 1.210 14 R HN 0.697 nan 8.270 nan 0.000 0.479 15 M N 0.083 119.568 119.600 -0.192 0.000 2.464 15 M HA 0.363 4.844 4.480 0.002 0.000 0.308 15 M C -0.767 175.659 176.300 0.209 0.000 1.127 15 M CA -0.395 54.931 55.300 0.043 0.000 0.913 15 M CB 2.292 34.912 32.600 0.032 0.000 1.689 15 M HN 0.450 nan 8.290 nan 0.000 0.445 16 S N 3.470 119.379 115.700 0.347 0.000 2.533 16 S HA 0.306 4.777 4.470 0.002 0.000 0.282 16 S C -0.049 174.623 174.600 0.119 0.000 1.304 16 S CA -0.352 57.993 58.200 0.241 0.000 1.063 16 S CB 0.394 63.700 63.200 0.176 0.000 0.881 16 S HN 0.647 nan 8.310 nan 0.000 0.493 17 R N 1.254 121.799 120.500 0.076 0.000 2.649 17 R HA 0.254 4.595 4.340 0.002 0.000 0.270 17 R C 1.322 177.643 176.300 0.034 0.000 1.105 17 R CA -0.078 56.047 56.100 0.042 0.000 1.193 17 R CB 0.194 30.507 30.300 0.022 0.000 1.120 17 R HN 0.745 nan 8.270 nan 0.000 0.561 18 S N -1.031 114.683 115.700 0.024 0.000 3.002 18 S HA -0.250 4.221 4.470 0.002 0.000 0.289 18 S C 0.258 174.873 174.600 0.026 0.000 1.309 18 S CA 1.668 59.880 58.200 0.019 0.000 1.195 18 S CB -0.479 62.728 63.200 0.013 0.000 1.433 18 S HN 0.712 nan 8.310 nan 0.000 0.711 19 S N -2.414 113.309 115.700 0.040 0.000 3.516 19 S HA 0.761 5.232 4.470 0.002 0.000 0.288 19 S C 0.533 175.168 174.600 0.058 0.000 1.051 19 S CA 0.413 58.643 58.200 0.050 0.000 1.109 19 S CB 1.527 64.769 63.200 0.069 0.000 1.338 19 S HN 1.177 nan 8.310 nan 0.000 0.743 20 G N 0.723 109.570 108.800 0.078 0.000 4.657 20 G HA2 0.216 4.177 3.960 0.002 0.000 0.213 20 G HA3 0.216 4.177 3.960 0.002 0.000 0.213 20 G C -0.809 174.151 174.900 0.100 0.000 0.912 20 G CA -0.490 44.655 45.100 0.075 0.000 0.815 20 G HN 0.423 nan 8.290 nan 0.000 0.384 21 R N 0.540 121.132 120.500 0.154 0.000 2.438 21 R HA 0.517 4.858 4.340 0.002 0.000 0.287 21 R C 0.378 176.871 176.300 0.322 0.000 1.077 21 R CA -0.184 56.038 56.100 0.203 0.000 1.034 21 R CB 1.291 31.741 30.300 0.250 0.000 0.993 21 R HN 0.015 nan 8.270 nan 0.000 0.459 22 V N 5.337 125.395 119.914 0.240 0.000 2.614 22 V HA 0.266 4.387 4.120 0.002 0.000 0.291 22 V C -0.350 175.966 176.094 0.370 0.000 1.049 22 V CA 0.152 62.557 62.300 0.175 0.000 1.038 22 V CB 0.008 31.850 31.823 0.031 0.000 0.980 22 V HN 0.786 nan 8.190 nan 0.000 0.481 23 Y N 3.409 123.705 120.300 -0.007 0.000 2.829 23 Y HA 0.778 5.329 4.550 0.002 0.000 0.322 23 Y C -1.791 173.936 175.900 -0.289 0.000 1.357 23 Y CA -2.182 55.920 58.100 0.003 0.000 1.081 23 Y CB 1.326 39.778 38.460 -0.012 0.000 1.339 23 Y HN 0.395 nan 8.280 nan 0.000 0.469 24 Y N 1.154 121.599 120.300 0.242 0.000 2.376 24 Y HA 0.589 5.140 4.550 0.002 0.000 0.340 24 Y C -1.264 174.936 175.900 0.500 0.000 0.965 24 Y CA -1.000 57.242 58.100 0.237 0.000 1.078 24 Y CB 2.053 40.610 38.460 0.162 0.000 1.193 24 Y HN 0.635 nan 8.280 nan 0.000 0.452 25 F N 3.780 123.912 119.950 0.305 0.000 2.540 25 F HA 0.481 5.008 4.527 0.002 0.000 0.317 25 F C -0.958 174.722 175.800 -0.200 0.000 1.104 25 F CA -0.922 57.117 58.000 0.065 0.000 0.913 25 F CB 1.321 40.219 39.000 -0.171 0.000 1.170 25 F HN 0.455 nan 8.300 nan 0.000 0.450 26 N N 4.419 122.289 118.700 -1.382 0.000 2.444 26 N HA 0.130 4.871 4.740 0.002 0.000 0.262 26 N C 0.554 175.245 175.510 -1.365 0.000 0.974 26 N CA -0.167 52.015 53.050 -1.447 0.000 0.933 26 N CB 0.539 37.915 38.487 -1.851 0.000 1.137 26 N HN 0.766 nan 8.380 nan 0.000 0.498 27 H N 3.316 122.000 119.070 -0.644 0.000 2.546 27 H HA 0.044 4.602 4.556 0.002 0.000 0.277 27 H C 1.227 176.425 175.328 -0.218 0.000 1.004 27 H CA 0.944 56.835 56.048 -0.262 0.000 1.231 27 H CB 1.071 30.833 29.762 -0.000 0.000 1.382 27 H HN 0.582 nan 8.280 nan 0.000 0.580 28 I N -0.055 120.388 120.570 -0.211 0.000 2.927 28 I HA -0.100 4.071 4.170 0.002 0.000 0.268 28 I C 2.306 178.312 176.117 -0.185 0.000 1.153 28 I CA 1.147 62.363 61.300 -0.141 0.000 1.459 28 I CB 0.135 38.061 38.000 -0.123 0.000 1.149 28 I HN 0.121 nan 8.210 nan 0.000 0.443 29 T N -3.304 111.051 114.554 -0.332 0.000 3.044 29 T HA 0.179 4.530 4.350 0.002 0.000 0.250 29 T C 0.723 175.257 174.700 -0.277 0.000 1.081 29 T CA 0.252 62.182 62.100 -0.284 0.000 1.040 29 T CB -0.388 68.284 68.868 -0.326 0.000 0.962 29 T HN 0.374 nan 8.240 nan 0.000 0.506 30 N N 0.780 119.219 118.700 -0.435 0.000 2.753 30 N HA -0.158 4.583 4.740 0.002 0.000 0.251 30 N C 0.147 175.481 175.510 -0.293 0.000 1.097 30 N CA 0.108 52.941 53.050 -0.362 0.000 0.786 30 N CB -1.560 36.956 38.487 0.047 0.000 1.137 30 N HN 0.792 nan 8.380 nan 0.000 0.566 31 A N 0.253 122.818 122.820 -0.426 0.000 2.462 31 A HA 0.569 4.890 4.320 0.002 0.000 0.243 31 A C 0.399 177.943 177.584 -0.066 0.000 1.076 31 A CA 0.429 52.349 52.037 -0.194 0.000 0.773 31 A CB 0.607 19.516 19.000 -0.151 0.000 1.010 31 A HN 0.175 nan 8.150 nan 0.000 0.493 32 S N 0.900 116.688 115.700 0.147 0.000 2.521 32 S HA 0.654 5.125 4.470 0.002 0.000 0.295 32 S C -0.678 174.008 174.600 0.143 0.000 1.098 32 S CA -0.677 57.693 58.200 0.283 0.000 0.999 32 S CB 1.550 64.845 63.200 0.160 0.000 1.034 32 S HN 0.841 nan 8.310 nan 0.000 0.483 33 Q N 0.545 120.478 119.800 0.222 0.000 2.435 33 Q HA 0.366 4.707 4.340 0.002 0.000 0.282 33 Q C -0.745 175.332 176.000 0.128 0.000 1.020 33 Q CA -1.036 54.790 55.803 0.040 0.000 0.820 33 Q CB 0.604 29.424 28.738 0.137 0.000 1.436 33 Q HN 0.671 nan 8.270 nan 0.000 0.395 34 W N 0.668 122.114 121.300 0.242 0.000 2.436 34 W HA 0.043 4.704 4.660 0.001 0.000 0.284 34 W C 0.118 176.806 176.519 0.282 0.000 1.225 34 W CA 0.070 57.568 57.345 0.255 0.000 1.271 34 W CB 0.407 29.956 29.460 0.148 0.000 1.114 34 W HN 0.581 nan 8.180 nan 0.000 0.559 35 E N 0.988 121.389 120.200 0.336 0.000 2.316 35 E HA 0.099 4.450 4.350 0.002 0.000 0.275 35 E C 0.176 176.652 176.600 -0.207 0.000 1.029 35 E CA -0.329 56.133 56.400 0.103 0.000 0.871 35 E CB 0.420 30.132 29.700 0.020 0.000 1.022 35 E HN -0.090 nan 8.360 nan 0.000 0.418 36 R N 4.756 124.991 120.500 -0.442 0.000 2.538 36 R HA -0.015 4.326 4.340 0.002 0.000 0.282 36 R C -1.423 174.418 176.300 -0.765 0.000 1.009 36 R CA -0.872 54.585 56.100 -1.072 0.000 1.063 36 R CB 0.459 30.372 30.300 -0.646 0.000 0.945 36 R HN 0.440 nan 8.270 nan 0.000 0.414 37 P HA 0.005 nan 4.420 nan 0.000 0.241 37 P C -0.738 176.215 177.300 -0.579 0.000 1.191 37 P CA 0.496 63.030 63.100 -0.944 0.000 0.771 37 P CB 0.465 31.039 31.700 -1.877 0.000 0.929 38 S N -2.112 113.324 115.700 -0.440 0.000 2.579 38 S HA 0.704 5.175 4.470 0.002 0.000 0.272 38 S C -0.019 174.460 174.600 -0.201 0.000 1.141 38 S CA -0.672 57.373 58.200 -0.259 0.000 0.843 38 S CB 1.654 64.737 63.200 -0.195 0.000 1.122 38 S HN 0.088 nan 8.310 nan 0.000 0.468 46 K N 1.917 122.315 120.400 -0.004 0.000 2.206 46 K HA 0.628 4.949 4.320 0.002 0.000 0.264 46 K C -0.443 176.159 176.600 0.003 0.000 0.967 46 K CA -0.869 55.418 56.287 -0.001 0.000 0.844 46 K CB 1.129 33.628 32.500 -0.002 0.000 1.099 46 K HN 0.604 nan 8.250 nan 0.000 0.441 47 N N 2.380 121.082 118.700 0.004 0.000 2.264 47 N HA 0.316 5.057 4.740 0.002 0.000 0.288 47 N C 0.086 175.600 175.510 0.007 0.000 1.094 47 N CA -0.160 52.895 53.050 0.007 0.000 0.817 47 N CB 1.823 40.314 38.487 0.007 0.000 1.604 47 N HN 0.703 nan 8.380 nan 0.000 0.473 48 G N 0.518 109.323 108.800 0.009 0.000 2.136 48 G HA2 -0.348 3.613 3.960 0.002 0.000 0.242 48 G HA3 -0.348 3.613 3.960 0.002 0.000 0.242 48 G C 0.510 175.415 174.900 0.008 0.000 0.989 48 G CA 0.641 45.745 45.100 0.007 0.000 0.682 48 G HN 0.749 nan 8.290 nan 0.000 0.522 49 Q N 0.089 119.896 119.800 0.010 0.000 2.245 49 Q HA 0.320 4.661 4.340 0.002 0.000 0.201 49 Q C 1.980 177.989 176.000 0.015 0.000 0.955 49 Q CA 1.663 57.472 55.803 0.011 0.000 0.870 49 Q CB -0.288 28.457 28.738 0.012 0.000 0.945 49 Q HN 1.904 nan 8.270 nan 0.000 0.461 50 G N 1.377 110.187 108.800 0.017 0.000 2.601 50 G HA2 -0.366 3.595 3.960 0.002 0.000 0.261 50 G HA3 -0.366 3.595 3.960 0.002 0.000 0.261 50 G C -0.520 174.399 174.900 0.031 0.000 1.289 50 G CA 0.236 45.347 45.100 0.019 0.000 0.920 50 G HN 0.635 nan 8.290 nan 0.000 0.571 51 E N 0.385 120.609 120.200 0.039 0.000 2.232 51 E HA 0.705 5.056 4.350 0.002 0.000 0.264 51 E C -2.465 174.190 176.600 0.092 0.000 0.973 51 E CA -1.769 54.677 56.400 0.077 0.000 0.849 51 E CB 1.516 31.280 29.700 0.107 0.000 1.198 51 E HN 0.470 nan 8.360 nan 0.000 0.407 52 P HA 0.094 nan 4.420 nan 0.000 0.272 52 P C -0.199 177.216 177.300 0.192 0.000 1.223 52 P CA -0.251 62.914 63.100 0.108 0.000 0.784 52 P CB 1.090 32.812 31.700 0.036 0.000 0.923 53 A N 2.183 125.071 122.820 0.113 0.000 2.067 53 A HA 0.011 4.332 4.320 0.002 0.000 0.217 53 A C 1.110 178.802 177.584 0.180 0.000 1.156 53 A CA 0.922 53.021 52.037 0.103 0.000 0.683 53 A CB -0.283 18.740 19.000 0.039 0.000 0.808 53 A HN 0.586 nan 8.150 nan 0.000 0.455 54 R N -1.049 119.535 120.500 0.140 0.000 2.668 54 R HA 0.508 4.849 4.340 0.002 0.000 0.272 54 R C -1.707 174.469 176.300 -0.206 0.000 1.019 54 R CA -0.218 55.899 56.100 0.028 0.000 0.894 54 R CB 2.161 32.457 30.300 -0.008 0.000 1.228 54 R HN 0.279 nan 8.270 nan 0.000 0.460 55 V N -0.186 119.405 119.914 -0.538 0.000 3.078 55 V HA 0.714 4.835 4.120 0.002 0.000 0.311 55 V C -1.162 174.633 176.094 -0.499 0.000 1.138 55 V CA -1.104 60.830 62.300 -0.611 0.000 1.007 55 V CB 1.987 33.246 31.823 -0.940 0.000 1.045 55 V HN 0.857 nan 8.190 nan 0.000 0.432 56 R N 1.043 121.386 120.500 -0.261 0.000 2.494 56 R HA 0.816 5.157 4.340 0.002 0.000 0.305 56 R C -1.563 174.726 176.300 -0.017 0.000 0.959 56 R CA -0.176 55.882 56.100 -0.070 0.000 0.864 56 R CB 1.586 31.870 30.300 -0.026 0.000 1.159 56 R HN 1.003 nan 8.270 nan 0.000 0.446 57 C N 1.439 120.834 119.300 0.159 0.000 2.802 57 C HA 0.617 5.078 4.460 0.002 0.000 0.307 57 C C -0.398 174.706 174.990 0.191 0.000 1.222 57 C CA -0.549 58.558 59.018 0.149 0.000 1.580 57 C CB 2.409 30.292 27.740 0.239 0.000 2.119 57 C HN 0.856 nan 8.230 nan 0.000 0.479 58 S N 0.772 116.569 115.700 0.162 0.000 2.621 58 S HA 0.838 5.309 4.470 0.002 0.000 0.302 58 S C -0.894 174.008 174.600 0.503 0.000 1.093 58 S CA -0.399 57.994 58.200 0.322 0.000 1.017 58 S CB 1.269 64.685 63.200 0.359 0.000 1.077 58 S HN 0.955 nan 8.310 nan 0.000 0.517 59 H N -0.040 119.322 119.070 0.486 0.000 3.016 59 H HA 0.621 5.178 4.556 0.002 0.000 0.362 59 H C -1.898 173.673 175.328 0.404 0.000 1.233 59 H CA -1.246 55.135 56.048 0.555 0.000 1.124 59 H CB 0.532 30.644 29.762 0.583 0.000 1.850 59 H HN 0.570 nan 8.280 nan 0.000 0.549 60 L N 2.783 124.088 121.223 0.137 0.000 2.349 60 L HA 0.447 4.788 4.340 0.002 0.000 0.278 60 L C -1.507 175.239 176.870 -0.206 0.000 0.996 60 L CA -1.142 53.578 54.840 -0.199 0.000 0.825 60 L CB 1.170 43.069 42.059 -0.267 0.000 1.243 60 L HN 0.550 nan 8.230 nan 0.000 0.412 61 L N 6.200 127.208 121.223 -0.360 0.000 2.296 61 L HA 0.582 4.923 4.340 0.002 0.000 0.286 61 L C -1.119 175.636 176.870 -0.191 0.000 1.023 61 L CA -0.188 54.456 54.840 -0.326 0.000 0.812 61 L CB 1.818 43.658 42.059 -0.364 0.000 1.223 61 L HN 0.349 nan 8.230 nan 0.000 0.421 62 V N 5.759 125.581 119.914 -0.154 0.000 2.357 62 V HA 0.441 4.562 4.120 0.002 0.000 0.284 62 V C 0.236 176.265 176.094 -0.109 0.000 1.018 62 V CA -0.798 61.456 62.300 -0.077 0.000 0.841 62 V CB 1.135 32.967 31.823 0.014 0.000 0.991 62 V HN 0.735 nan 8.190 nan 0.000 0.437 63 K N 3.196 123.519 120.400 -0.128 0.000 2.090 63 K HA 0.627 4.948 4.320 0.002 0.000 0.250 63 K C -0.457 176.082 176.600 -0.100 0.000 1.004 63 K CA -0.545 55.627 56.287 -0.191 0.000 0.919 63 K CB 0.976 33.366 32.500 -0.184 0.000 1.045 63 K HN 0.977 nan 8.250 nan 0.000 0.471 64 H N -3.260 115.792 119.070 -0.029 0.000 2.943 64 H HA 0.186 4.743 4.556 0.002 0.000 0.323 64 H C 0.589 175.913 175.328 -0.007 0.000 1.296 64 H CA -0.671 55.368 56.048 -0.015 0.000 1.155 64 H CB 0.661 30.426 29.762 0.006 0.000 1.882 64 H HN 0.466 nan 8.280 nan 0.000 0.553 65 S N -1.072 114.756 115.700 0.214 0.000 2.419 65 S HA -0.184 4.287 4.470 0.002 0.000 0.233 65 S C 1.040 175.723 174.600 0.140 0.000 1.016 65 S CA 1.173 59.444 58.200 0.118 0.000 0.974 65 S CB -0.309 62.943 63.200 0.086 0.000 0.786 65 S HN 0.636 nan 8.310 nan 0.000 0.492 66 Q N 1.204 121.206 119.800 0.337 0.000 2.280 66 Q HA 0.366 4.707 4.340 0.002 0.000 0.201 66 Q C 0.032 176.100 176.000 0.113 0.000 0.890 66 Q CA -0.036 55.919 55.803 0.253 0.000 0.947 66 Q CB 0.384 29.302 28.738 0.300 0.000 1.081 66 Q HN 0.494 nan 8.270 nan 0.000 0.502 67 S N 1.201 116.804 115.700 -0.160 0.000 2.563 67 S HA -0.023 4.448 4.470 0.002 0.000 0.284 67 S C 1.524 176.083 174.600 -0.068 0.000 1.331 67 S CA -0.160 57.899 58.200 -0.234 0.000 1.047 67 S CB 0.805 63.813 63.200 -0.319 0.000 0.859 67 S HN 0.441 nan 8.310 nan 0.000 0.514 68 R N 2.151 122.629 120.500 -0.036 0.000 2.127 68 R HA -0.065 4.276 4.340 0.002 0.000 0.238 68 R C 0.927 177.217 176.300 -0.016 0.000 1.134 68 R CA 1.248 57.344 56.100 -0.007 0.000 0.975 68 R CB -0.012 30.292 30.300 0.007 0.000 0.865 68 R HN 0.447 nan 8.270 nan 0.000 0.447 69 R N 1.747 122.226 120.500 -0.034 0.000 2.415 69 R HA 0.255 4.596 4.340 0.002 0.000 0.292 69 R C -2.371 173.899 176.300 -0.050 0.000 1.295 69 R CA -1.988 54.094 56.100 -0.030 0.000 1.137 69 R CB 1.602 31.891 30.300 -0.019 0.000 1.135 69 R HN 0.086 nan 8.270 nan 0.000 0.560 70 P HA 0.065 nan 4.420 nan 0.000 0.225 70 P C -0.820 176.450 177.300 -0.049 0.000 1.768 70 P CA 0.274 63.340 63.100 -0.057 0.000 0.943 70 P CB 0.248 31.929 31.700 -0.031 0.000 1.936 71 S N 0.026 115.694 115.700 -0.054 0.000 2.550 71 S HA 0.689 5.160 4.470 0.002 0.000 0.270 71 S C -1.009 173.557 174.600 -0.057 0.000 1.145 71 S CA -0.257 57.914 58.200 -0.049 0.000 0.852 71 S CB 1.514 64.700 63.200 -0.024 0.000 1.119 71 S HN 0.305 nan 8.310 nan 0.000 0.465 72 S N 2.755 118.409 115.700 -0.077 0.000 2.643 72 S HA 0.448 4.919 4.470 0.002 0.000 0.270 72 S C 0.668 175.227 174.600 -0.070 0.000 1.166 72 S CA -0.503 57.644 58.200 -0.088 0.000 0.815 72 S CB 0.073 63.132 63.200 -0.236 0.000 1.139 72 S HN 1.268 nan 8.310 nan 0.000 0.472 73 W N 1.013 122.300 121.300 -0.022 0.000 2.468 73 W HA 0.039 4.699 4.660 0.001 0.000 0.262 73 W C 1.115 177.623 176.519 -0.019 0.000 1.241 73 W CA 0.771 58.103 57.345 -0.022 0.000 1.232 73 W CB -0.829 28.614 29.460 -0.028 0.000 1.124 73 W HN 0.658 nan 8.180 nan 0.000 0.597 74 R N 0.988 121.010 120.500 -0.796 0.000 2.140 74 R HA 0.021 4.362 4.340 0.002 0.000 0.213 74 R C 0.530 176.641 176.300 -0.314 0.000 1.059 74 R CA 1.069 56.712 56.100 -0.762 0.000 1.000 74 R CB -0.024 29.680 30.300 -0.993 0.000 0.910 74 R HN 0.357 nan 8.270 nan 0.000 0.455 75 Q N -0.546 119.113 119.800 -0.236 0.000 2.313 75 Q HA 0.120 4.461 4.340 0.002 0.000 0.260 75 Q C -0.307 175.644 176.000 -0.081 0.000 0.972 75 Q CA -0.428 55.301 55.803 -0.123 0.000 0.886 75 Q CB 1.628 30.300 28.738 -0.111 0.000 1.373 75 Q HN 0.041 nan 8.270 nan 0.000 0.416 76 E N 2.456 122.630 120.200 -0.044 0.000 2.086 76 E HA -0.221 4.130 4.350 0.002 0.000 0.200 76 E C -0.291 176.292 176.600 -0.029 0.000 1.012 76 E CA 1.505 57.890 56.400 -0.025 0.000 0.812 76 E CB 0.309 30.002 29.700 -0.012 0.000 0.743 76 E HN 0.391 nan 8.360 nan 0.000 0.453 77 K N 0.959 121.339 120.400 -0.033 0.000 2.559 77 K HA 0.277 4.598 4.320 0.002 0.000 0.249 77 K C -1.149 175.430 176.600 -0.036 0.000 0.958 77 K CA -0.500 55.770 56.287 -0.028 0.000 0.901 77 K CB 1.126 33.615 32.500 -0.017 0.000 1.124 77 K HN 0.076 nan 8.250 nan 0.000 0.437 78 I N 4.498 125.042 120.570 -0.042 0.000 2.517 78 I HA 0.049 4.220 4.170 0.002 0.000 0.285 78 I C 1.116 177.225 176.117 -0.014 0.000 1.106 78 I CA 0.320 61.595 61.300 -0.041 0.000 1.402 78 I CB 0.625 38.591 38.000 -0.056 0.000 1.399 78 I HN 0.780 nan 8.210 nan 0.000 0.535 79 T N 2.880 117.428 114.554 -0.009 0.000 3.010 79 T HA 0.103 4.454 4.350 0.002 0.000 0.257 79 T C 0.843 175.551 174.700 0.014 0.000 1.020 79 T CA -0.537 61.565 62.100 0.004 0.000 0.938 79 T CB 0.123 68.989 68.868 -0.005 0.000 1.049 79 T HN 0.655 nan 8.240 nan 0.000 0.522 80 R N 2.374 122.883 120.500 0.014 0.000 2.643 80 R HA 0.378 4.719 4.340 0.002 0.000 0.270 80 R C 0.250 176.579 176.300 0.049 0.000 1.061 80 R CA -0.170 55.941 56.100 0.019 0.000 1.107 80 R CB -0.263 30.042 30.300 0.009 0.000 0.999 80 R HN 0.230 nan 8.270 nan 0.000 0.460 81 T N -1.042 113.523 114.554 0.018 0.000 2.788 81 T HA 0.090 4.441 4.350 0.002 0.000 0.287 81 T C 1.044 175.718 174.700 -0.044 0.000 1.007 81 T CA -0.645 61.452 62.100 -0.004 0.000 1.005 81 T CB 1.218 70.070 68.868 -0.027 0.000 1.012 81 T HN 0.797 nan 8.240 nan 0.000 0.530 82 K N 0.295 120.568 120.400 -0.211 0.000 2.103 82 K HA -0.178 4.143 4.320 0.002 0.000 0.207 82 K C 2.044 178.583 176.600 -0.101 0.000 1.048 82 K CA 1.789 57.839 56.287 -0.396 0.000 0.930 82 K CB -0.175 31.984 32.500 -0.568 0.000 0.716 82 K HN 0.737 nan 8.250 nan 0.000 0.444 83 E N 0.636 120.798 120.200 -0.064 0.000 2.077 83 E HA -0.184 4.167 4.350 0.002 0.000 0.193 83 E C 1.796 178.385 176.600 -0.019 0.000 0.989 83 E CA 1.614 58.002 56.400 -0.020 0.000 0.800 83 E CB -0.033 29.651 29.700 -0.026 0.000 0.746 83 E HN 0.393 nan 8.360 nan 0.000 0.452 84 E N 0.502 120.686 120.200 -0.027 0.000 2.110 84 E HA -0.157 4.194 4.350 0.002 0.000 0.193 84 E C 2.088 178.665 176.600 -0.037 0.000 0.988 84 E CA 0.912 57.291 56.400 -0.035 0.000 0.804 84 E CB -0.179 29.503 29.700 -0.031 0.000 0.745 84 E HN 0.298 nan 8.360 nan 0.000 0.458 85 A N 1.226 124.043 122.820 -0.005 0.000 1.902 85 A HA -0.169 4.152 4.320 0.002 0.000 0.217 85 A C 2.165 179.737 177.584 -0.021 0.000 1.181 85 A CA 1.045 53.088 52.037 0.009 0.000 0.623 85 A CB -0.487 18.575 19.000 0.104 0.000 0.818 85 A HN 0.232 nan 8.150 nan 0.000 0.443 86 L N 0.741 121.965 121.223 0.001 0.000 2.093 86 L HA -0.163 4.178 4.340 0.002 0.000 0.208 86 L C 2.455 179.304 176.870 -0.034 0.000 1.085 86 L CA 2.640 57.485 54.840 0.008 0.000 0.755 86 L CB -0.621 41.506 42.059 0.113 0.000 0.904 86 L HN 0.683 nan 8.230 nan 0.000 0.435 87 E N -0.415 119.752 120.200 -0.054 0.000 2.077 87 E HA -0.251 4.100 4.350 0.002 0.000 0.193 87 E C 2.137 178.631 176.600 -0.177 0.000 0.989 87 E CA 1.732 58.076 56.400 -0.093 0.000 0.800 87 E CB -0.672 28.975 29.700 -0.088 0.000 0.746 87 E HN 0.578 nan 8.360 nan 0.000 0.452 88 L N 0.642 121.733 121.223 -0.220 0.000 2.017 88 L HA -0.182 4.159 4.340 0.002 0.000 0.208 88 L C 2.803 179.371 176.870 -0.503 0.000 1.073 88 L CA 0.838 55.414 54.840 -0.440 0.000 0.745 88 L CB -0.379 41.482 42.059 -0.330 0.000 0.894 88 L HN 0.239 nan 8.230 nan 0.000 0.432 89 I N 0.175 120.642 120.570 -0.171 0.000 2.163 89 I HA -0.304 3.868 4.170 0.002 0.000 0.243 89 I C 2.246 178.344 176.117 -0.033 0.000 1.085 89 I CA 1.537 62.830 61.300 -0.012 0.000 1.347 89 I CB -1.183 36.811 38.000 -0.011 0.000 1.044 89 I HN 0.400 nan 8.210 nan 0.000 0.408 90 N N 1.160 119.817 118.700 -0.071 0.000 2.166 90 N HA -0.124 4.617 4.740 0.002 0.000 0.186 90 N C 1.954 177.420 175.510 -0.073 0.000 1.019 90 N CA 1.563 54.585 53.050 -0.045 0.000 0.856 90 N CB -0.664 37.797 38.487 -0.043 0.000 0.993 90 N HN 0.427 nan 8.380 nan 0.000 0.426 91 G N -0.095 108.596 108.800 -0.182 0.000 2.418 91 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 91 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 91 G C 1.176 176.001 174.900 -0.124 0.000 1.158 91 G CA 0.538 45.510 45.100 -0.212 0.000 0.771 91 G HN 0.258 nan 8.290 nan 0.000 0.545 92 Y N 0.697 120.976 120.300 -0.036 0.000 2.181 92 Y HA 0.047 4.597 4.550 0.001 0.000 0.288 92 Y C 2.770 178.690 175.900 0.032 0.000 1.146 92 Y CA 0.120 58.214 58.100 -0.011 0.000 1.164 92 Y CB -0.641 37.809 38.460 -0.017 0.000 0.982 92 Y HN 0.128 nan 8.280 nan 0.000 0.515 93 I N -0.158 120.522 120.570 0.184 0.000 2.208 93 I HA -0.328 3.843 4.170 0.002 0.000 0.245 93 I C 2.696 178.873 176.117 0.100 0.000 1.097 93 I CA 1.675 63.058 61.300 0.137 0.000 1.363 93 I CB -0.428 37.629 38.000 0.095 0.000 1.051 93 I HN 0.271 nan 8.210 nan 0.000 0.413 94 Q N 1.732 121.571 119.800 0.065 0.000 2.084 94 Q HA -0.265 4.076 4.340 0.002 0.000 0.202 94 Q C 2.114 178.157 176.000 0.072 0.000 0.978 94 Q CA 1.803 57.637 55.803 0.052 0.000 0.844 94 Q CB -0.086 28.665 28.738 0.023 0.000 0.898 94 Q HN 0.420 nan 8.270 nan 0.000 0.426 95 K N -0.114 120.338 120.400 0.087 0.000 2.097 95 K HA -0.048 4.273 4.320 0.002 0.000 0.205 95 K C 2.219 178.886 176.600 0.111 0.000 1.050 95 K CA 1.031 57.377 56.287 0.099 0.000 0.938 95 K CB -0.029 32.547 32.500 0.127 0.000 0.718 95 K HN 0.222 nan 8.250 nan 0.000 0.442 96 I N 0.728 121.377 120.570 0.132 0.000 2.233 96 I HA -0.252 3.919 4.170 0.002 0.000 0.243 96 I C 1.988 178.172 176.117 0.111 0.000 1.093 96 I CA 1.213 62.596 61.300 0.137 0.000 1.380 96 I CB -0.076 38.034 38.000 0.185 0.000 1.067 96 I HN 0.064 nan 8.210 nan 0.000 0.413 97 K N 0.623 121.084 120.400 0.101 0.000 2.147 97 K HA -0.132 4.189 4.320 0.002 0.000 0.205 97 K C 2.232 178.884 176.600 0.086 0.000 1.049 97 K CA 1.735 58.075 56.287 0.088 0.000 0.936 97 K CB -0.200 32.347 32.500 0.078 0.000 0.722 97 K HN 0.398 nan 8.250 nan 0.000 0.446 98 S N -0.596 115.153 115.700 0.083 0.000 2.453 98 S HA -0.000 4.471 4.470 0.002 0.000 0.231 98 S C 1.622 176.264 174.600 0.069 0.000 1.005 98 S CA 0.889 59.134 58.200 0.075 0.000 0.949 98 S CB 0.027 63.268 63.200 0.067 0.000 0.774 98 S HN 0.459 nan 8.310 nan 0.000 0.510 99 G N 0.923 109.766 108.800 0.073 0.000 2.194 99 G HA2 -0.298 3.663 3.960 0.002 0.000 0.236 99 G HA3 -0.298 3.663 3.960 0.002 0.000 0.236 99 G C 0.582 175.520 174.900 0.064 0.000 0.987 99 G CA 0.468 45.608 45.100 0.066 0.000 0.635 99 G HN 0.555 nan 8.290 nan 0.000 0.520 100 E N 0.005 120.245 120.200 0.067 0.000 2.208 100 E HA 0.033 4.384 4.350 0.002 0.000 0.193 100 E C 0.678 177.321 176.600 0.073 0.000 0.988 100 E CA 0.968 57.406 56.400 0.064 0.000 0.828 100 E CB 0.071 29.808 29.700 0.061 0.000 0.763 100 E HN 0.560 nan 8.360 nan 0.000 0.478 101 E N 0.794 121.046 120.200 0.086 0.000 2.392 101 E HA 0.128 4.479 4.350 0.002 0.000 0.269 101 E C -1.170 175.487 176.600 0.095 0.000 0.924 101 E CA -0.628 55.827 56.400 0.092 0.000 0.784 101 E CB 1.646 31.415 29.700 0.115 0.000 1.292 101 E HN 0.216 nan 8.360 nan 0.000 0.447 102 D N 0.200 120.652 120.400 0.086 0.000 2.269 102 D HA 0.128 4.769 4.640 0.002 0.000 0.244 102 D C 0.596 176.966 176.300 0.116 0.000 0.992 102 D CA -0.588 53.478 54.000 0.109 0.000 0.894 102 D CB 1.446 42.301 40.800 0.091 0.000 1.248 102 D HN 0.329 nan 8.370 nan 0.000 0.468 103 F N 1.577 121.548 119.950 0.034 0.000 2.069 103 F HA -0.195 4.334 4.527 0.002 0.000 0.298 103 F C 1.974 177.782 175.800 0.012 0.000 1.113 103 F CA 1.815 59.832 58.000 0.028 0.000 1.214 103 F CB 0.044 39.065 39.000 0.035 0.000 0.978 103 F HN 0.346 nan 8.300 nan 0.000 0.474 104 E N 0.449 120.748 120.200 0.166 0.000 2.085 104 E HA -0.196 4.155 4.350 0.002 0.000 0.194 104 E C 2.488 179.029 176.600 -0.098 0.000 0.994 104 E CA 1.791 58.217 56.400 0.043 0.000 0.801 104 E CB -0.661 29.112 29.700 0.120 0.000 0.743 104 E HN 0.553 nan 8.360 nan 0.000 0.453 105 S N 0.430 116.092 115.700 -0.064 0.000 2.368 105 S HA -0.134 4.337 4.470 0.002 0.000 0.225 105 S C 2.068 176.573 174.600 -0.158 0.000 1.030 105 S CA 0.933 59.080 58.200 -0.087 0.000 0.999 105 S CB -0.585 62.595 63.200 -0.033 0.000 0.844 105 S HN 0.173 nan 8.310 nan 0.000 0.459 106 L N 1.444 122.565 121.223 -0.170 0.000 2.056 106 L HA -0.031 4.310 4.340 0.002 0.000 0.207 106 L C 3.222 179.896 176.870 -0.327 0.000 1.078 106 L CA 1.160 55.883 54.840 -0.196 0.000 0.749 106 L CB -0.950 40.974 42.059 -0.225 0.000 0.901 106 L HN 0.468 nan 8.230 nan 0.000 0.433 107 A N -0.332 122.215 122.820 -0.456 0.000 1.877 107 A HA -0.199 4.122 4.320 0.002 0.000 0.216 107 A C 2.505 179.971 177.584 -0.197 0.000 1.186 107 A CA 2.102 53.903 52.037 -0.392 0.000 0.620 107 A CB -0.661 18.046 19.000 -0.489 0.000 0.822 107 A HN 0.381 nan 8.150 nan 0.000 0.443 108 S N -0.285 115.300 115.700 -0.191 0.000 2.383 108 S HA -0.222 4.249 4.470 0.002 0.000 0.229 108 S C 2.067 176.577 174.600 -0.149 0.000 1.030 108 S CA 1.754 59.858 58.200 -0.161 0.000 1.002 108 S CB -0.278 62.828 63.200 -0.157 0.000 0.829 108 S HN 0.731 nan 8.310 nan 0.000 0.467 109 Q N -1.166 118.451 119.800 -0.305 0.000 2.204 109 Q HA 0.163 4.504 4.340 0.002 0.000 0.198 109 Q C 0.752 176.431 176.000 -0.535 0.000 0.946 109 Q CA 0.881 56.338 55.803 -0.578 0.000 0.859 109 Q CB 0.119 28.101 28.738 -1.260 0.000 0.946 109 Q HN 0.553 nan 8.270 nan 0.000 0.474 110 F N -0.940 118.989 119.950 -0.035 0.000 2.817 110 F HA 0.260 4.787 4.527 0.001 0.000 0.333 110 F C 0.595 176.300 175.800 -0.158 0.000 1.085 110 F CA -0.500 57.417 58.000 -0.139 0.000 1.170 110 F CB 0.677 39.508 39.000 -0.281 0.000 1.066 110 F HN -0.241 nan 8.300 nan 0.000 0.564 111 S N 1.006 116.736 115.700 0.049 0.000 2.533 111 S HA 0.022 4.493 4.470 0.002 0.000 0.282 111 S C 1.077 175.715 174.600 0.064 0.000 1.304 111 S CA -0.291 57.910 58.200 0.003 0.000 1.063 111 S CB 0.366 63.541 63.200 -0.043 0.000 0.881 111 S HN 0.168 nan 8.310 nan 0.000 0.493 112 D N 2.572 122.924 120.400 -0.080 0.000 2.363 112 D HA 0.025 4.666 4.640 0.002 0.000 0.220 112 D C 0.660 176.981 176.300 0.035 0.000 0.994 112 D CA 0.252 54.157 54.000 -0.158 0.000 0.890 112 D CB -0.086 40.607 40.800 -0.178 0.000 0.906 112 D HN 0.465 nan 8.370 nan 0.000 0.530 113 C N 1.493 120.864 119.300 0.117 0.000 2.539 113 C HA 0.157 4.618 4.460 0.002 0.000 0.392 113 C C 2.380 177.557 174.990 0.312 0.000 1.269 113 C CA -0.189 58.943 59.018 0.189 0.000 2.250 113 C CB 0.487 28.324 27.740 0.162 0.000 2.584 113 C HN 0.329 nan 8.230 nan 0.000 0.589 114 S N 2.586 118.418 115.700 0.221 0.000 2.469 114 S HA -0.149 4.322 4.470 0.002 0.000 0.238 114 S C 1.559 176.142 174.600 -0.029 0.000 0.998 114 S CA 1.394 59.640 58.200 0.078 0.000 0.957 114 S CB -0.625 62.603 63.200 0.046 0.000 0.764 114 S HN 1.167 nan 8.310 nan 0.000 0.514 115 S N 1.592 117.331 115.700 0.066 0.000 2.595 115 S HA 0.257 4.728 4.470 0.002 0.000 0.235 115 S C 1.825 176.429 174.600 0.006 0.000 0.974 115 S CA 0.415 58.648 58.200 0.055 0.000 0.942 115 S CB -0.626 62.673 63.200 0.165 0.000 0.766 115 S HN 0.737 nan 8.310 nan 0.000 0.536 116 A N 3.257 126.057 122.820 -0.033 0.000 1.986 116 A HA -0.185 4.136 4.320 0.002 0.000 0.220 116 A C 2.216 179.661 177.584 -0.232 0.000 1.171 116 A CA 1.685 53.657 52.037 -0.108 0.000 0.640 116 A CB -0.738 18.232 19.000 -0.050 0.000 0.811 116 A HN 0.867 nan 8.150 nan 0.000 0.451 117 K N -0.721 119.502 120.400 -0.294 0.000 2.283 117 K HA 0.163 4.484 4.320 0.002 0.000 0.202 117 K C 1.159 177.672 176.600 -0.144 0.000 1.048 117 K CA 1.230 57.358 56.287 -0.264 0.000 0.948 117 K CB -0.265 32.076 32.500 -0.265 0.000 0.742 117 K HN 0.278 nan 8.250 nan 0.000 0.458 118 A N 1.796 124.565 122.820 -0.086 0.000 2.610 118 A HA 0.258 4.579 4.320 0.002 0.000 0.286 118 A C -0.268 177.314 177.584 -0.002 0.000 1.306 118 A CA -0.633 51.384 52.037 -0.033 0.000 0.942 118 A CB -0.313 18.685 19.000 -0.003 0.000 1.112 118 A HN 0.371 nan 8.150 nan 0.000 0.527 119 R N -1.617 118.863 120.500 -0.033 0.000 3.641 119 R HA -0.257 4.084 4.340 0.002 0.000 0.286 119 R C 1.097 177.432 176.300 0.058 0.000 1.153 119 R CA 0.764 56.857 56.100 -0.013 0.000 0.775 119 R CB -2.425 27.883 30.300 0.012 0.000 1.215 119 R HN 1.702 nan 8.270 nan 0.000 0.474 120 G N -0.037 108.808 108.800 0.076 0.000 2.213 120 G HA2 -0.335 3.626 3.960 0.002 0.000 0.236 120 G HA3 -0.335 3.626 3.960 0.002 0.000 0.236 120 G C -0.087 174.982 174.900 0.282 0.000 0.991 120 G CA 0.222 45.442 45.100 0.199 0.000 0.629 120 G HN 0.524 nan 8.290 nan 0.000 0.517 121 D N 0.481 120.993 120.400 0.187 0.000 2.425 121 D HA 0.406 5.047 4.640 0.002 0.000 0.247 121 D C 1.544 177.923 176.300 0.130 0.000 1.147 121 D CA 0.037 54.133 54.000 0.159 0.000 0.879 121 D CB 0.365 41.226 40.800 0.102 0.000 1.179 121 D HN 0.191 nan 8.370 nan 0.000 0.456 122 L N 2.936 124.237 121.223 0.129 0.000 2.664 122 L HA 0.360 4.701 4.340 0.002 0.000 0.233 122 L C 1.438 178.358 176.870 0.083 0.000 1.113 122 L CA 0.166 55.042 54.840 0.061 0.000 0.896 122 L CB -0.484 41.560 42.059 -0.024 0.000 1.163 122 L HN 0.749 nan 8.230 nan 0.000 0.497 123 G N 0.686 109.555 108.800 0.115 0.000 2.741 123 G HA2 -0.116 3.845 3.960 0.002 0.000 0.222 123 G HA3 -0.116 3.845 3.960 0.002 0.000 0.222 123 G C -0.223 174.796 174.900 0.197 0.000 1.364 123 G CA -0.436 44.734 45.100 0.116 0.000 0.866 123 G HN 0.396 nan 8.290 nan 0.000 0.555 124 A N -0.372 122.539 122.820 0.151 0.000 2.316 124 A HA 1.011 5.332 4.320 0.002 0.000 0.284 124 A C -0.128 177.617 177.584 0.267 0.000 1.115 124 A CA 0.823 52.937 52.037 0.130 0.000 0.812 124 A CB 0.442 19.462 19.000 0.034 0.000 1.064 124 A HN 2.235 nan 8.150 nan 0.000 0.489 125 F N -1.008 118.966 119.950 0.040 0.000 2.741 125 F HA 0.775 5.303 4.527 0.002 0.000 0.313 125 F C -0.352 175.568 175.800 0.199 0.000 1.153 125 F CA -0.846 57.209 58.000 0.092 0.000 0.931 125 F CB 0.833 39.886 39.000 0.089 0.000 1.335 125 F HN 0.388 nan 8.300 nan 0.000 0.460 126 S N 0.128 116.039 115.700 0.351 0.000 2.704 126 S HA 0.590 5.061 4.470 0.002 0.000 0.305 126 S C -0.523 174.264 174.600 0.311 0.000 1.107 126 S CA -1.093 57.278 58.200 0.285 0.000 0.993 126 S CB 1.422 64.705 63.200 0.138 0.000 1.110 126 S HN 0.628 nan 8.310 nan 0.000 0.534 127 R N 0.264 120.744 120.500 -0.032 0.000 2.698 127 R HA 0.326 4.667 4.340 0.002 0.000 0.266 127 R C 1.264 177.580 176.300 0.026 0.000 1.026 127 R CA 1.201 57.232 56.100 -0.116 0.000 1.102 127 R CB -0.138 29.943 30.300 -0.364 0.000 0.978 127 R HN 1.076 nan 8.270 nan 0.000 0.436 128 G N 1.401 110.234 108.800 0.055 0.000 2.176 128 G HA2 -0.312 3.649 3.960 0.002 0.000 0.232 128 G HA3 -0.312 3.649 3.960 0.002 0.000 0.232 128 G C 0.649 175.591 174.900 0.070 0.000 0.986 128 G CA 0.549 45.678 45.100 0.048 0.000 0.643 128 G HN 0.609 nan 8.290 nan 0.000 0.522 129 Q N 0.491 120.369 119.800 0.130 0.000 2.392 129 Q HA 0.731 5.072 4.340 0.002 0.000 0.219 129 Q C 1.144 177.127 176.000 -0.029 0.000 0.895 129 Q CA 1.784 57.636 55.803 0.081 0.000 0.929 129 Q CB 0.300 29.139 28.738 0.168 0.000 1.077 129 Q HN 1.452 nan 8.270 nan 0.000 0.532 130 A N 0.123 122.942 122.820 -0.001 0.000 2.387 130 A HA 0.584 4.905 4.320 0.002 0.000 0.303 130 A C -1.029 176.547 177.584 -0.015 0.000 1.145 130 A CA -0.859 51.102 52.037 -0.128 0.000 0.801 130 A CB 0.976 19.843 19.000 -0.221 0.000 1.342 130 A HN 0.329 nan 8.150 nan 0.000 0.440 131 Q N 0.159 119.930 119.800 -0.048 0.000 2.395 131 Q HA 0.034 4.375 4.340 0.002 0.000 0.271 131 Q C 0.633 176.699 176.000 0.111 0.000 1.026 131 Q CA 0.138 55.961 55.803 0.033 0.000 0.900 131 Q CB 0.682 29.440 28.738 0.033 0.000 1.266 131 Q HN 0.722 nan 8.270 nan 0.000 0.430 132 K N 3.269 123.727 120.400 0.097 0.000 2.034 132 K HA -0.191 4.130 4.320 0.002 0.000 0.214 132 K C -1.029 175.648 176.600 0.128 0.000 1.051 132 K CA 2.089 58.437 56.287 0.103 0.000 0.931 132 K CB -0.980 31.563 32.500 0.072 0.000 0.715 132 K HN 0.394 nan 8.250 nan 0.000 0.446 133 P HA -0.064 nan 4.420 nan 0.000 0.219 133 P C 1.032 178.404 177.300 0.120 0.000 1.150 133 P CA 0.893 64.070 63.100 0.129 0.000 0.814 133 P CB -0.078 31.720 31.700 0.164 0.000 0.787 134 F N 1.049 120.984 119.950 -0.024 0.000 2.113 134 F HA -0.129 4.399 4.527 0.001 0.000 0.297 134 F C 2.332 178.161 175.800 0.048 0.000 1.103 134 F CA 1.514 59.459 58.000 -0.092 0.000 1.248 134 F CB -0.396 38.447 39.000 -0.260 0.000 0.999 134 F HN -0.112 nan 8.300 nan 0.000 0.475 135 E N -0.039 120.391 120.200 0.383 0.000 2.051 135 E HA -0.248 4.103 4.350 0.002 0.000 0.192 135 E C 1.781 178.594 176.600 0.355 0.000 0.991 135 E CA 1.770 58.453 56.400 0.471 0.000 0.799 135 E CB -0.255 29.669 29.700 0.373 0.000 0.748 135 E HN 0.349 nan 8.360 nan 0.000 0.449 136 D N 0.359 120.870 120.400 0.186 0.000 2.097 136 D HA -0.148 4.494 4.640 0.002 0.000 0.195 136 D C 1.857 178.197 176.300 0.066 0.000 0.989 136 D CA 1.555 55.625 54.000 0.117 0.000 0.827 136 D CB -0.430 40.407 40.800 0.063 0.000 0.966 136 D HN 0.333 nan 8.370 nan 0.000 0.456 137 A N 0.471 123.283 122.820 -0.013 0.000 1.877 137 A HA -0.167 4.154 4.320 0.002 0.000 0.216 137 A C 2.438 179.940 177.584 -0.136 0.000 1.186 137 A CA 2.035 54.004 52.037 -0.113 0.000 0.620 137 A CB -0.672 18.217 19.000 -0.185 0.000 0.822 137 A HN 0.178 nan 8.150 nan 0.000 0.443 138 S N -0.755 114.853 115.700 -0.154 0.000 2.370 138 S HA -0.125 4.346 4.470 0.002 0.000 0.226 138 S C 1.482 175.917 174.600 -0.274 0.000 1.033 138 S CA 1.576 59.643 58.200 -0.222 0.000 1.011 138 S CB -0.520 62.620 63.200 -0.100 0.000 0.852 138 S HN 0.546 nan 8.310 nan 0.000 0.457 139 F N 1.102 121.004 119.950 -0.080 0.000 2.661 139 F HA 0.225 4.753 4.527 0.002 0.000 0.298 139 F C 2.143 177.901 175.800 -0.070 0.000 1.137 139 F CA 0.432 58.382 58.000 -0.083 0.000 1.454 139 F CB -0.185 38.779 39.000 -0.060 0.000 1.103 139 F HN 0.187 nan 8.300 nan 0.000 0.577 140 A N -0.447 122.397 122.820 0.039 0.000 2.147 140 A HA 0.246 4.567 4.320 0.002 0.000 0.211 140 A C 0.926 178.485 177.584 -0.042 0.000 1.160 140 A CA -0.081 51.949 52.037 -0.010 0.000 0.781 140 A CB -0.383 18.578 19.000 -0.065 0.000 0.842 140 A HN 0.153 nan 8.150 nan 0.000 0.475 141 L N 1.036 122.212 121.223 -0.079 0.000 2.426 141 L HA 0.244 4.585 4.340 0.002 0.000 0.271 141 L C 0.564 177.408 176.870 -0.043 0.000 1.169 141 L CA -0.293 54.508 54.840 -0.066 0.000 0.836 141 L CB 0.630 42.617 42.059 -0.120 0.000 1.112 141 L HN 0.315 nan 8.230 nan 0.000 0.465 142 R N 0.686 121.188 120.500 0.004 0.000 2.549 142 R HA 0.326 4.667 4.340 0.002 0.000 0.267 142 R C -0.301 175.973 176.300 -0.043 0.000 1.045 142 R CA -0.775 55.319 56.100 -0.010 0.000 1.115 142 R CB 0.724 31.038 30.300 0.024 0.000 1.121 142 R HN 0.497 nan 8.270 nan 0.000 0.543 143 T N 1.158 115.681 114.554 -0.052 0.000 2.871 143 T HA 0.151 4.502 4.350 0.002 0.000 0.296 143 T C 1.213 175.881 174.700 -0.053 0.000 0.998 143 T CA 1.383 63.445 62.100 -0.063 0.000 1.162 143 T CB 0.502 69.337 68.868 -0.056 0.000 0.947 143 T HN 0.883 nan 8.240 nan 0.000 0.536 144 G N 3.018 111.778 108.800 -0.068 0.000 2.195 144 G HA2 -0.201 3.760 3.960 0.002 0.000 0.246 144 G HA3 -0.201 3.760 3.960 0.002 0.000 0.246 144 G C -0.038 174.825 174.900 -0.062 0.000 0.984 144 G CA -0.147 44.916 45.100 -0.062 0.000 0.633 144 G HN 0.691 nan 8.290 nan 0.000 0.525 145 E N -0.086 120.081 120.200 -0.056 0.000 2.319 145 E HA 0.600 4.951 4.350 0.002 0.000 0.268 145 E C 0.139 176.692 176.600 -0.079 0.000 1.050 145 E CA -0.419 55.962 56.400 -0.032 0.000 0.878 145 E CB 1.208 30.921 29.700 0.022 0.000 1.066 145 E HN 0.357 nan 8.360 nan 0.000 0.406 146 M N 1.963 121.532 119.600 -0.053 0.000 2.364 146 M HA 0.217 4.698 4.480 0.002 0.000 0.334 146 M C -0.226 176.048 176.300 -0.044 0.000 1.107 146 M CA -0.455 54.798 55.300 -0.079 0.000 0.988 146 M CB 1.450 34.019 32.600 -0.051 0.000 1.673 146 M HN 0.586 nan 8.290 nan 0.000 0.441 147 S N 3.106 118.766 115.700 -0.066 0.000 2.608 147 S HA 0.653 5.124 4.470 0.002 0.000 0.261 147 S C 0.411 175.000 174.600 -0.019 0.000 1.314 147 S CA -0.355 57.802 58.200 -0.072 0.000 0.992 147 S CB 0.902 64.044 63.200 -0.096 0.000 0.935 147 S HN 0.872 nan 8.310 nan 0.000 0.564 148 G N -0.029 108.750 108.800 -0.035 0.000 2.494 148 G HA2 0.517 4.478 3.960 0.002 0.000 0.270 148 G HA3 0.517 4.478 3.960 0.002 0.000 0.270 148 G C -2.929 171.995 174.900 0.041 0.000 1.423 148 G CA -1.800 43.313 45.100 0.023 0.000 1.055 148 G HN 0.612 nan 8.290 nan 0.000 0.536 149 P HA 0.267 nan 4.420 nan 0.000 0.266 149 P C -0.647 176.670 177.300 0.027 0.000 1.215 149 P CA -0.081 63.017 63.100 -0.003 0.000 0.763 149 P CB 1.108 32.807 31.700 -0.002 0.000 0.806 150 V N 5.844 125.760 119.914 0.003 0.000 2.409 150 V HA 0.363 4.484 4.120 0.002 0.000 0.291 150 V C -0.209 175.971 176.094 0.144 0.000 1.020 150 V CA -0.419 61.956 62.300 0.126 0.000 0.848 150 V CB 0.664 32.538 31.823 0.084 0.000 0.990 150 V HN 0.326 nan 8.190 nan 0.000 0.430 151 F N 3.562 123.643 119.950 0.218 0.000 2.410 151 F HA 0.654 5.182 4.527 0.002 0.000 0.349 151 F C 0.845 176.795 175.800 0.251 0.000 1.117 151 F CA -0.206 57.938 58.000 0.239 0.000 1.104 151 F CB 1.821 40.919 39.000 0.165 0.000 1.122 151 F HN 0.605 nan 8.300 nan 0.000 0.483 152 T N -2.033 112.790 114.554 0.448 0.000 2.742 152 T HA 0.306 4.657 4.350 0.002 0.000 0.282 152 T C 0.422 175.287 174.700 0.274 0.000 1.025 152 T CA -0.809 61.496 62.100 0.341 0.000 1.020 152 T CB 1.442 70.521 68.868 0.352 0.000 1.317 152 T HN 0.311 nan 8.240 nan 0.000 0.538 153 D N 0.466 120.979 120.400 0.189 0.000 2.310 153 D HA 0.022 4.663 4.640 0.002 0.000 0.212 153 D C 1.997 178.345 176.300 0.081 0.000 0.965 153 D CA 0.862 54.940 54.000 0.130 0.000 0.879 153 D CB -0.220 40.632 40.800 0.087 0.000 0.921 153 D HN 0.463 nan 8.370 nan 0.000 0.510 154 S N -0.745 115.020 115.700 0.107 0.000 2.414 154 S HA 0.270 4.741 4.470 0.002 0.000 0.227 154 S C 1.265 175.796 174.600 -0.115 0.000 1.022 154 S CA 0.773 58.988 58.200 0.024 0.000 0.958 154 S CB 0.571 63.838 63.200 0.112 0.000 0.797 154 S HN 0.510 nan 8.310 nan 0.000 0.493 155 G N 0.303 109.061 108.800 -0.071 0.000 2.347 155 G HA2 0.182 4.143 3.960 0.002 0.000 0.224 155 G HA3 0.182 4.143 3.960 0.002 0.000 0.224 155 G C -1.764 173.091 174.900 -0.075 0.000 1.318 155 G CA -0.925 44.072 45.100 -0.171 0.000 1.016 155 G HN 0.179 nan 8.290 nan 0.000 0.469 156 I N 1.189 121.638 120.570 -0.202 0.000 2.433 156 I HA 0.531 4.702 4.170 0.002 0.000 0.292 156 I C -0.695 175.268 176.117 -0.256 0.000 1.001 156 I CA -0.781 60.347 61.300 -0.287 0.000 1.119 156 I CB 2.039 39.795 38.000 -0.406 0.000 1.289 156 I HN 0.462 nan 8.210 nan 0.000 0.438 157 H N 5.282 124.345 119.070 -0.011 0.000 2.569 157 H HA 0.618 5.175 4.556 0.002 0.000 0.357 157 H C -0.762 174.622 175.328 0.093 0.000 1.153 157 H CA -0.544 55.583 56.048 0.132 0.000 1.193 157 H CB 1.928 31.898 29.762 0.345 0.000 1.602 157 H HN 0.384 nan 8.280 nan 0.000 0.523 158 I N 3.460 124.196 120.570 0.276 0.000 2.377 158 I HA 0.317 4.488 4.170 0.002 0.000 0.293 158 I C -0.422 175.903 176.117 0.347 0.000 0.987 158 I CA -0.340 61.121 61.300 0.267 0.000 1.185 158 I CB 1.158 39.346 38.000 0.313 0.000 1.341 158 I HN 0.332 nan 8.210 nan 0.000 0.455 159 I N 6.645 127.301 120.570 0.143 0.000 2.433 159 I HA 0.382 4.553 4.170 0.002 0.000 0.292 159 I C -0.941 175.089 176.117 -0.146 0.000 1.001 159 I CA -0.812 60.500 61.300 0.020 0.000 1.119 159 I CB 2.124 39.970 38.000 -0.256 0.000 1.289 159 I HN 0.345 nan 8.210 nan 0.000 0.438 160 L N 6.929 127.984 121.223 -0.280 0.000 2.319 160 L HA 0.481 4.822 4.340 0.002 0.000 0.281 160 L C -0.170 176.556 176.870 -0.240 0.000 1.005 160 L CA -0.286 54.297 54.840 -0.429 0.000 0.828 160 L CB 1.258 42.731 42.059 -0.976 0.000 1.227 160 L HN 0.556 nan 8.230 nan 0.000 0.415 161 R N 2.385 122.771 120.500 -0.189 0.000 2.234 161 R HA 0.304 4.645 4.340 0.002 0.000 0.324 161 R C 0.445 176.668 176.300 -0.129 0.000 1.054 161 R CA 0.697 56.705 56.100 -0.153 0.000 0.912 161 R CB 0.819 31.019 30.300 -0.167 0.000 1.030 161 R HN 0.895 nan 8.270 nan 0.000 0.455 162 T N -0.128 114.366 114.554 -0.100 0.000 3.015 162 T HA 0.213 4.564 4.350 0.002 0.000 0.250 162 T C 0.246 174.906 174.700 -0.066 0.000 1.057 162 T CA 0.048 62.105 62.100 -0.072 0.000 1.066 162 T CB 0.336 69.180 68.868 -0.040 0.000 0.959 162 T HN 0.632 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.149 120.200 -0.085 0.000 2.725 163 E HA 0.000 4.351 4.350 0.002 0.000 0.291 163 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 163 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440