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 1ilr_1_2 DATA FIRST_RESID 9 DATA SEQUENCE KMQAFRIWDV NQKTFYLRNN QLVAGYLQGP NVNLEEKIDV VPIEPHALFL DATA SEQUENCE GIHGGKMCLS cVKSGDETRL QLEAVNITDL SENRKQDKRF AFIRSDSGPT DATA SEQUENCE TSFESAAcPG WFLCTAMEAD QPVSLTNMPD EGVMVTKFYF QEDE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.655 176.600 0.091 0.000 0.988 9 K CA 0.000 56.331 56.287 0.073 0.000 0.838 9 K CB 0.000 32.531 32.500 0.052 0.000 1.064 10 M N 1.876 121.525 119.600 0.082 0.000 2.268 10 M HA 0.089 4.578 4.480 0.015 0.000 0.349 10 M C -0.955 175.403 176.300 0.096 0.000 1.485 10 M CA 0.685 56.043 55.300 0.096 0.000 1.094 10 M CB 0.329 32.973 32.600 0.073 0.000 1.843 10 M HN 0.417 nan 8.290 nan 0.000 0.460 11 Q N 3.013 122.902 119.800 0.149 0.000 2.337 11 Q HA 0.707 5.056 4.340 0.015 0.000 0.266 11 Q C -1.010 175.101 176.000 0.185 0.000 1.023 11 Q CA -0.859 55.026 55.803 0.137 0.000 0.829 11 Q CB 2.133 31.018 28.738 0.246 0.000 1.306 11 Q HN 0.785 nan 8.270 nan 0.000 0.449 12 A N 2.170 125.002 122.820 0.019 0.000 2.312 12 A HA 0.841 5.170 4.320 0.015 0.000 0.328 12 A C -1.244 176.260 177.584 -0.132 0.000 1.158 12 A CA -0.232 51.833 52.037 0.046 0.000 0.821 12 A CB 0.505 19.501 19.000 -0.007 0.000 1.170 12 A HN 0.589 nan 8.150 nan 0.000 0.490 13 F N -0.097 119.749 119.950 -0.174 0.000 2.626 13 F HA 0.580 5.112 4.527 0.009 0.000 0.311 13 F C 0.425 176.135 175.800 -0.151 0.000 1.088 13 F CA -0.479 57.334 58.000 -0.311 0.000 0.949 13 F CB 2.139 40.597 39.000 -0.904 0.000 1.322 13 F HN 0.556 nan 8.300 nan 0.000 0.461 14 R N 1.442 122.034 120.500 0.153 0.000 2.604 14 R HA 0.791 5.140 4.340 0.015 0.000 0.287 14 R C -1.395 175.145 176.300 0.400 0.000 0.970 14 R CA -0.951 55.283 56.100 0.224 0.000 0.946 14 R CB 2.603 33.023 30.300 0.199 0.000 1.127 14 R HN 0.692 nan 8.270 nan 0.000 0.473 15 I N 1.996 122.785 120.570 0.364 0.000 2.769 15 I HA 0.585 4.763 4.170 0.015 0.000 0.298 15 I C -1.884 174.485 176.117 0.419 0.000 1.128 15 I CA -0.667 60.841 61.300 0.346 0.000 1.031 15 I CB 1.769 39.721 38.000 -0.080 0.000 1.235 15 I HN 0.842 nan 8.210 nan 0.000 0.423 16 W N 5.960 127.337 121.300 0.129 0.000 3.571 16 W HA 0.496 5.166 4.660 0.017 0.000 0.294 16 W C -1.808 174.900 176.519 0.315 0.000 1.257 16 W CA -0.784 56.669 57.345 0.181 0.000 1.206 16 W CB 0.057 29.636 29.460 0.200 0.000 1.325 16 W HN 0.550 nan 8.180 nan 0.000 0.546 17 D N 0.994 121.587 120.400 0.322 0.000 2.411 17 D HA 0.171 4.820 4.640 0.015 0.000 0.251 17 D C 1.383 177.652 176.300 -0.050 0.000 1.201 17 D CA -0.008 53.957 54.000 -0.059 0.000 0.996 17 D CB 0.853 41.531 40.800 -0.204 0.000 1.101 17 D HN 0.826 nan 8.370 nan 0.000 0.504 18 V N -2.195 117.550 119.914 -0.281 0.000 2.982 18 V HA -0.145 3.983 4.120 0.015 0.000 0.265 18 V C 0.637 176.818 176.094 0.145 0.000 1.122 18 V CA 1.328 63.567 62.300 -0.102 0.000 1.143 18 V CB -1.026 30.660 31.823 -0.229 0.000 0.726 18 V HN 0.415 nan 8.190 nan 0.000 0.507 19 N N 0.184 118.978 118.700 0.157 0.000 2.235 19 N HA 0.147 4.896 4.740 0.015 0.000 0.209 19 N C 0.461 176.229 175.510 0.430 0.000 1.122 19 N CA 0.248 53.449 53.050 0.251 0.000 0.845 19 N CB 0.399 39.014 38.487 0.214 0.000 1.004 19 N HN 0.549 nan 8.380 nan 0.000 0.499 20 Q N -1.153 118.937 119.800 0.482 0.000 2.465 20 Q HA -0.187 4.162 4.340 0.015 0.000 0.248 20 Q C -0.620 175.653 176.000 0.456 0.000 0.819 20 Q CA 0.887 57.048 55.803 0.597 0.000 1.219 20 Q CB -2.057 26.992 28.738 0.519 0.000 1.472 20 Q HN 0.484 nan 8.270 nan 0.000 0.630 21 K N 1.412 121.942 120.400 0.216 0.000 2.218 21 K HA 0.450 4.778 4.320 0.015 0.000 0.276 21 K C 0.669 177.400 176.600 0.218 0.000 1.022 21 K CA 0.325 56.556 56.287 -0.092 0.000 0.946 21 K CB 0.837 33.254 32.500 -0.138 0.000 1.000 21 K HN 0.230 nan 8.250 nan 0.000 0.468 22 T N -1.160 113.517 114.554 0.206 0.000 2.932 22 T HA 0.518 4.876 4.350 0.015 0.000 0.289 22 T C -0.328 174.687 174.700 0.526 0.000 1.039 22 T CA -0.888 61.391 62.100 0.298 0.000 1.024 22 T CB 0.604 69.590 68.868 0.197 0.000 1.090 22 T HN 0.104 nan 8.240 nan 0.000 0.496 23 F N 2.148 122.222 119.950 0.207 0.000 2.384 23 F HA 0.634 5.170 4.527 0.015 0.000 0.338 23 F C 0.035 175.975 175.800 0.233 0.000 1.103 23 F CA -1.610 56.475 58.000 0.140 0.000 1.157 23 F CB 0.465 39.490 39.000 0.042 0.000 1.167 23 F HN 0.795 nan 8.300 nan 0.000 0.529 24 Y N -0.215 120.198 120.300 0.189 0.000 2.624 24 Y HA 0.662 5.220 4.550 0.014 0.000 0.334 24 Y C -1.993 173.943 175.900 0.060 0.000 1.155 24 Y CA -1.795 56.371 58.100 0.110 0.000 1.046 24 Y CB 0.715 39.230 38.460 0.093 0.000 1.316 24 Y HN 0.375 nan 8.280 nan 0.000 0.457 25 L N 3.443 124.735 121.223 0.115 0.000 2.326 25 L HA 0.616 4.964 4.340 0.015 0.000 0.278 25 L C -0.048 176.837 176.870 0.026 0.000 1.092 25 L CA -0.618 54.225 54.840 0.005 0.000 0.810 25 L CB 1.469 43.575 42.059 0.077 0.000 1.153 25 L HN 0.788 nan 8.230 nan 0.000 0.439 26 R N 3.033 123.492 120.500 -0.068 0.000 2.507 26 R HA 0.246 4.595 4.340 0.015 0.000 0.298 26 R C -0.455 175.837 176.300 -0.013 0.000 1.087 26 R CA -0.440 55.653 56.100 -0.012 0.000 0.917 26 R CB 0.553 30.813 30.300 -0.067 0.000 1.173 26 R HN 0.777 nan 8.270 nan 0.000 0.472 27 N N 3.167 121.879 118.700 0.020 0.000 2.735 27 N HA -0.249 4.500 4.740 0.015 0.000 0.248 27 N C -0.941 174.572 175.510 0.004 0.000 1.083 27 N CA 1.001 54.059 53.050 0.013 0.000 0.703 27 N CB -0.960 37.530 38.487 0.004 0.000 1.005 27 N HN 0.937 nan 8.380 nan 0.000 0.550 28 N N -1.203 117.505 118.700 0.014 0.000 2.714 28 N HA -0.285 4.463 4.740 0.015 0.000 0.250 28 N C -0.530 174.968 175.510 -0.021 0.000 1.117 28 N CA 1.307 54.366 53.050 0.015 0.000 0.719 28 N CB -0.455 38.048 38.487 0.028 0.000 1.081 28 N HN 0.697 nan 8.380 nan 0.000 0.557 29 Q N 0.707 120.475 119.800 -0.054 0.000 2.333 29 Q HA 0.459 4.808 4.340 0.015 0.000 0.268 29 Q C -1.004 174.905 176.000 -0.151 0.000 1.007 29 Q CA -0.950 54.799 55.803 -0.090 0.000 0.810 29 Q CB 0.949 29.636 28.738 -0.085 0.000 1.264 29 Q HN 0.261 nan 8.270 nan 0.000 0.452 30 L N 5.849 126.968 121.223 -0.173 0.000 2.597 30 L HA 0.140 4.489 4.340 0.015 0.000 0.271 30 L C -0.707 175.957 176.870 -0.342 0.000 1.157 30 L CA 0.476 55.165 54.840 -0.251 0.000 0.928 30 L CB 0.400 42.299 42.059 -0.267 0.000 1.216 30 L HN 0.490 nan 8.230 nan 0.000 0.481 31 V N 2.465 122.120 119.914 -0.433 0.000 3.019 31 V HA 1.016 5.145 4.120 0.015 0.000 0.317 31 V C -0.155 175.683 176.094 -0.426 0.000 1.094 31 V CA -0.570 61.460 62.300 -0.450 0.000 1.000 31 V CB 1.559 33.096 31.823 -0.476 0.000 1.060 31 V HN 0.873 nan 8.190 nan 0.000 0.443 32 A N 0.736 123.432 122.820 -0.207 0.000 2.343 32 A HA 1.037 5.366 4.320 0.015 0.000 0.316 32 A C 0.095 177.743 177.584 0.107 0.000 1.104 32 A CA 0.146 52.220 52.037 0.061 0.000 0.768 32 A CB 1.150 20.229 19.000 0.131 0.000 1.213 32 A HN 2.085 nan 8.150 nan 0.000 0.456 33 G N 0.017 108.960 108.800 0.237 0.000 2.650 33 G HA2 0.547 4.516 3.960 0.015 0.000 0.310 33 G HA3 0.547 4.516 3.960 0.015 0.000 0.310 33 G C -1.965 172.788 174.900 -0.245 0.000 1.270 33 G CA -0.435 44.690 45.100 0.043 0.000 0.810 33 G HN 0.498 nan 8.290 nan 0.000 0.493 34 Y N 0.316 120.705 120.300 0.148 0.000 2.334 34 Y HA 0.592 5.151 4.550 0.015 0.000 0.336 34 Y C 0.378 176.260 175.900 -0.030 0.000 0.960 34 Y CA -0.589 57.552 58.100 0.068 0.000 1.164 34 Y CB 1.625 40.124 38.460 0.064 0.000 1.155 34 Y HN 0.209 nan 8.280 nan 0.000 0.478 35 L N 4.594 125.836 121.223 0.031 0.000 2.326 35 L HA 0.490 4.839 4.340 0.015 0.000 0.278 35 L C -0.290 176.570 176.870 -0.016 0.000 1.092 35 L CA -0.350 54.438 54.840 -0.087 0.000 0.810 35 L CB 0.982 42.950 42.059 -0.152 0.000 1.153 35 L HN 0.596 nan 8.230 nan 0.000 0.439 36 Q N 1.223 121.004 119.800 -0.031 0.000 2.456 36 Q HA 0.617 4.966 4.340 0.015 0.000 0.283 36 Q C 0.271 176.257 176.000 -0.023 0.000 1.084 36 Q CA -0.341 55.454 55.803 -0.013 0.000 0.801 36 Q CB 2.452 31.192 28.738 0.004 0.000 1.434 36 Q HN 0.788 nan 8.270 nan 0.000 0.419 37 G N 1.820 110.610 108.800 -0.017 0.000 2.566 37 G HA2 -0.261 3.708 3.960 0.015 0.000 0.280 37 G HA3 -0.261 3.708 3.960 0.015 0.000 0.280 37 G C -1.663 173.225 174.900 -0.020 0.000 1.225 37 G CA 0.082 45.172 45.100 -0.016 0.000 0.966 37 G HN 0.597 nan 8.290 nan 0.000 0.560 38 P HA 0.058 nan 4.420 nan 0.000 0.242 38 P C 0.865 178.151 177.300 -0.023 0.000 1.197 38 P CA 0.913 64.004 63.100 -0.016 0.000 0.765 38 P CB -0.204 31.491 31.700 -0.009 0.000 0.936 39 N N 0.253 118.931 118.700 -0.037 0.000 2.467 39 N HA -0.025 4.723 4.740 0.015 0.000 0.184 39 N C 1.702 177.164 175.510 -0.080 0.000 1.106 39 N CA 0.670 53.681 53.050 -0.065 0.000 0.892 39 N CB 0.087 38.516 38.487 -0.096 0.000 0.969 39 N HN 0.163 nan 8.380 nan 0.000 0.454 40 V N -1.018 118.864 119.914 -0.054 0.000 2.720 40 V HA -0.117 4.012 4.120 0.015 0.000 0.256 40 V C 1.213 177.292 176.094 -0.026 0.000 1.082 40 V CA 1.429 63.702 62.300 -0.046 0.000 1.101 40 V CB -0.800 31.002 31.823 -0.035 0.000 0.693 40 V HN 0.054 nan 8.190 nan 0.000 0.479 41 N N 0.824 119.514 118.700 -0.016 0.000 2.609 41 N HA 0.106 4.855 4.740 0.015 0.000 0.190 41 N C 1.338 176.864 175.510 0.026 0.000 1.157 41 N CA 0.854 53.907 53.050 0.005 0.000 0.918 41 N CB -0.442 38.048 38.487 0.006 0.000 0.978 41 N HN 0.515 nan 8.380 nan 0.000 0.448 42 L N 0.062 121.294 121.223 0.015 0.000 2.558 42 L HA 0.088 4.437 4.340 0.015 0.000 0.225 42 L C 0.794 177.739 176.870 0.125 0.000 1.128 42 L CA 0.048 54.927 54.840 0.065 0.000 0.868 42 L CB -0.191 41.882 42.059 0.023 0.000 1.006 42 L HN 0.274 nan 8.230 nan 0.000 0.454 43 E N 1.908 122.159 120.200 0.086 0.000 2.465 43 E HA -0.049 4.310 4.350 0.015 0.000 0.260 43 E C -0.348 176.335 176.600 0.137 0.000 0.980 43 E CA -0.014 56.460 56.400 0.122 0.000 0.927 43 E CB 0.624 30.364 29.700 0.068 0.000 0.934 43 E HN 0.069 nan 8.360 nan 0.000 0.459 44 E N 3.896 124.197 120.200 0.170 0.000 2.134 44 E HA 0.185 4.544 4.350 0.015 0.000 0.278 44 E C -0.764 175.899 176.600 0.104 0.000 0.959 44 E CA -0.602 55.879 56.400 0.135 0.000 0.783 44 E CB 1.510 31.289 29.700 0.132 0.000 1.095 44 E HN 0.303 nan 8.360 nan 0.000 0.399 45 K N 1.876 122.329 120.400 0.088 0.000 2.154 45 K HA 0.322 4.651 4.320 0.015 0.000 0.264 45 K C -0.038 176.612 176.600 0.084 0.000 1.008 45 K CA -0.412 55.925 56.287 0.084 0.000 0.937 45 K CB 0.702 33.246 32.500 0.074 0.000 1.002 45 K HN 0.329 nan 8.250 nan 0.000 0.469 46 I N 2.957 123.591 120.570 0.106 0.000 2.336 46 I HA 0.179 4.357 4.170 0.015 0.000 0.292 46 I C -0.270 175.933 176.117 0.143 0.000 0.991 46 I CA -0.476 60.886 61.300 0.103 0.000 1.227 46 I CB 1.332 39.408 38.000 0.127 0.000 1.366 46 I HN 0.544 nan 8.210 nan 0.000 0.466 47 D N 5.984 126.450 120.400 0.110 0.000 2.210 47 D HA 0.439 5.087 4.640 0.015 0.000 0.249 47 D C -0.430 175.960 176.300 0.150 0.000 1.078 47 D CA -0.169 53.911 54.000 0.134 0.000 0.875 47 D CB 2.936 43.792 40.800 0.092 0.000 1.175 47 D HN 0.091 nan 8.370 nan 0.000 0.440 48 V N 2.021 122.058 119.914 0.204 0.000 2.656 48 V HA 0.303 4.432 4.120 0.015 0.000 0.307 48 V C -0.131 176.087 176.094 0.207 0.000 1.051 48 V CA -0.799 61.624 62.300 0.204 0.000 0.893 48 V CB 2.454 34.409 31.823 0.220 0.000 0.999 48 V HN 0.281 nan 8.190 nan 0.000 0.426 49 V N 6.785 126.826 119.914 0.212 0.000 2.357 49 V HA 0.369 4.498 4.120 0.015 0.000 0.281 49 V C -2.202 173.981 176.094 0.148 0.000 1.015 49 V CA -1.561 60.863 62.300 0.207 0.000 0.827 49 V CB 2.004 33.998 31.823 0.285 0.000 1.018 49 V HN 0.741 nan 8.190 nan 0.000 0.432 50 P HA 0.288 nan 4.420 nan 0.000 0.270 50 P C -0.659 176.628 177.300 -0.022 0.000 1.223 50 P CA 0.020 63.153 63.100 0.055 0.000 0.785 50 P CB 1.475 33.234 31.700 0.097 0.000 0.923 51 I N 0.643 121.169 120.570 -0.074 0.000 2.521 51 I HA 0.181 4.360 4.170 0.015 0.000 0.277 51 I C 0.729 176.809 176.117 -0.060 0.000 1.054 51 I CA -0.785 60.448 61.300 -0.111 0.000 1.117 51 I CB 1.287 39.130 38.000 -0.260 0.000 1.217 51 I HN 0.316 nan 8.210 nan 0.000 0.469 52 E N 7.865 128.044 120.200 -0.036 0.000 2.502 52 E HA 0.011 4.370 4.350 0.015 0.000 0.261 52 E C -1.478 175.072 176.600 -0.083 0.000 0.974 52 E CA -0.722 55.651 56.400 -0.045 0.000 0.936 52 E CB 1.204 30.887 29.700 -0.027 0.000 0.926 52 E HN 0.389 nan 8.360 nan 0.000 0.459 53 P HA -0.124 nan 4.420 nan 0.000 0.203 53 P C 0.706 177.935 177.300 -0.119 0.000 1.202 53 P CA 1.405 64.380 63.100 -0.208 0.000 0.917 53 P CB -0.169 31.267 31.700 -0.440 0.000 0.750 54 H N -1.817 117.247 119.070 -0.011 0.000 2.486 54 H HA 0.738 5.302 4.556 0.013 0.000 0.284 54 H C 0.201 175.521 175.328 -0.012 0.000 1.103 54 H CA -0.797 55.248 56.048 -0.007 0.000 1.089 54 H CB 0.146 29.902 29.762 -0.010 0.000 1.603 54 H HN 0.096 nan 8.280 nan 0.000 0.557 55 A N 1.759 124.671 122.820 0.153 0.000 2.256 55 A HA 0.690 5.019 4.320 0.015 0.000 0.318 55 A C -0.659 176.914 177.584 -0.019 0.000 1.103 55 A CA -0.587 51.487 52.037 0.063 0.000 0.860 55 A CB 0.975 19.964 19.000 -0.018 0.000 1.182 55 A HN 0.416 nan 8.150 nan 0.000 0.501 56 L N -3.071 118.109 121.223 -0.071 0.000 2.866 56 L HA 0.693 5.042 4.340 0.015 0.000 0.262 56 L C -1.418 175.416 176.870 -0.060 0.000 0.986 56 L CA -0.854 53.926 54.840 -0.100 0.000 0.925 56 L CB 0.126 42.231 42.059 0.076 0.000 1.484 56 L HN 0.418 nan 8.230 nan 0.000 0.414 57 F N 1.592 121.636 119.950 0.156 0.000 2.422 57 F HA 0.836 5.375 4.527 0.020 0.000 0.333 57 F C -0.003 175.864 175.800 0.111 0.000 1.095 57 F CA -0.776 57.319 58.000 0.158 0.000 1.038 57 F CB 1.634 40.676 39.000 0.071 0.000 1.156 57 F HN 0.358 nan 8.300 nan 0.000 0.483 58 L N 2.188 123.596 121.223 0.307 0.000 2.362 58 L HA 0.897 5.246 4.340 0.015 0.000 0.275 58 L C 0.151 177.058 176.870 0.062 0.000 0.998 58 L CA -0.519 54.365 54.840 0.072 0.000 0.820 58 L CB 1.831 43.767 42.059 -0.204 0.000 1.270 58 L HN 0.786 nan 8.230 nan 0.000 0.415 59 G N 2.431 111.248 108.800 0.028 0.000 2.721 59 G HA2 0.826 4.795 3.960 0.015 0.000 0.296 59 G HA3 0.826 4.795 3.960 0.015 0.000 0.296 59 G C -1.433 173.464 174.900 -0.005 0.000 1.383 59 G CA -0.568 44.538 45.100 0.009 0.000 0.788 59 G HN 0.643 nan 8.290 nan 0.000 0.500 60 I N -4.857 115.691 120.570 -0.037 0.000 3.191 60 I HA 0.680 4.859 4.170 0.015 0.000 0.313 60 I C 0.016 176.121 176.117 -0.020 0.000 1.193 60 I CA -1.247 60.003 61.300 -0.083 0.000 0.968 60 I CB 2.036 39.886 38.000 -0.249 0.000 1.262 60 I HN 0.872 nan 8.210 nan 0.000 0.456 61 H N 1.484 120.579 119.070 0.042 0.000 2.826 61 H HA -0.097 4.468 4.556 0.015 0.000 0.306 61 H C 0.991 176.332 175.328 0.022 0.000 1.235 61 H CA 0.608 56.674 56.048 0.031 0.000 1.150 61 H CB -1.320 28.457 29.762 0.025 0.000 1.409 61 H HN 1.450 nan 8.280 nan 0.000 0.420 62 G N -0.763 108.117 108.800 0.133 0.000 2.198 62 G HA2 -0.072 3.897 3.960 0.015 0.000 0.260 62 G HA3 -0.072 3.897 3.960 0.015 0.000 0.260 62 G C 1.117 176.054 174.900 0.062 0.000 1.025 62 G CA 1.067 46.215 45.100 0.081 0.000 0.769 62 G HN 1.718 nan 8.290 nan 0.000 0.507 63 G N -1.098 107.738 108.800 0.060 0.000 2.143 63 G HA2 -0.290 3.679 3.960 0.015 0.000 0.248 63 G HA3 -0.290 3.679 3.960 0.015 0.000 0.248 63 G C 0.927 175.830 174.900 0.005 0.000 0.991 63 G CA 1.285 46.400 45.100 0.024 0.000 0.689 63 G HN 0.927 nan 8.290 nan 0.000 0.522 64 K N -0.978 119.450 120.400 0.047 0.000 2.400 64 K HA 0.344 4.673 4.320 0.015 0.000 0.194 64 K C 0.932 177.554 176.600 0.037 0.000 1.033 64 K CA 0.524 56.836 56.287 0.040 0.000 1.021 64 K CB 0.287 32.831 32.500 0.073 0.000 0.808 64 K HN 0.452 nan 8.250 nan 0.000 0.505 65 M N 0.692 120.311 119.600 0.033 0.000 2.213 65 M HA 0.232 4.721 4.480 0.015 0.000 0.286 65 M C -1.408 174.892 176.300 -0.001 0.000 1.008 65 M CA -0.619 54.694 55.300 0.021 0.000 0.937 65 M CB 2.294 34.913 32.600 0.031 0.000 1.600 65 M HN -0.063 nan 8.290 nan 0.000 0.450 66 C N 3.257 122.570 119.300 0.022 0.000 2.456 66 C HA 0.710 5.178 4.460 0.015 0.000 0.325 66 C C -0.185 174.965 174.990 0.268 0.000 1.217 66 C CA -0.989 58.074 59.018 0.076 0.000 1.687 66 C CB 1.227 28.876 27.740 -0.151 0.000 2.270 66 C HN 0.671 nan 8.230 nan 0.000 0.499 67 L N 3.031 124.411 121.223 0.263 0.000 2.395 67 L HA 0.617 4.966 4.340 0.015 0.000 0.269 67 L C 0.678 177.809 176.870 0.436 0.000 1.133 67 L CA 1.008 56.007 54.840 0.264 0.000 0.812 67 L CB 0.853 42.982 42.059 0.117 0.000 1.125 67 L HN 0.962 nan 8.230 nan 0.000 0.452 68 S N 0.030 115.850 115.700 0.199 0.000 2.570 68 S HA 0.547 5.026 4.470 0.015 0.000 0.270 68 S C -1.169 173.378 174.600 -0.088 0.000 1.149 68 S CA -0.999 57.170 58.200 -0.051 0.000 0.837 68 S CB 1.309 64.180 63.200 -0.549 0.000 1.124 68 S HN 0.712 nan 8.310 nan 0.000 0.465 69 c N 2.914 121.390 118.600 -0.206 0.000 2.322 69 c HA 0.867 5.446 4.570 0.015 0.000 0.324 69 c C -0.284 173.658 174.090 -0.246 0.000 1.284 69 c CA -0.036 56.171 56.329 -0.203 0.000 1.606 69 c CB -0.526 41.845 42.510 -0.230 0.000 2.251 69 c HN 1.090 nan 8.230 nan 0.000 0.502 70 V N 5.286 125.064 119.914 -0.227 0.000 2.604 70 V HA 0.707 4.836 4.120 0.015 0.000 0.305 70 V C -0.483 175.473 176.094 -0.230 0.000 1.043 70 V CA -0.592 61.581 62.300 -0.213 0.000 0.888 70 V CB 1.338 33.055 31.823 -0.177 0.000 0.995 70 V HN 0.980 nan 8.190 nan 0.000 0.429 71 K N 2.015 122.286 120.400 -0.215 0.000 2.280 71 K HA 0.848 5.176 4.320 0.015 0.000 0.234 71 K C -0.378 176.128 176.600 -0.156 0.000 1.028 71 K CA -0.721 55.430 56.287 -0.226 0.000 0.882 71 K CB 1.982 34.340 32.500 -0.237 0.000 1.194 71 K HN 0.667 nan 8.250 nan 0.000 0.458 72 S N -0.264 115.351 115.700 -0.142 0.000 2.592 72 S HA 0.421 4.900 4.470 0.015 0.000 0.151 72 S C 0.086 174.643 174.600 -0.071 0.000 1.280 72 S CA 0.276 58.420 58.200 -0.094 0.000 1.187 72 S CB -0.449 62.699 63.200 -0.086 0.000 1.471 72 S HN 1.252 nan 8.310 nan 0.000 0.409 73 G N 3.886 112.652 108.800 -0.056 0.000 2.523 73 G HA2 -0.257 3.712 3.960 0.015 0.000 0.271 73 G HA3 -0.257 3.712 3.960 0.015 0.000 0.271 73 G C -0.091 174.802 174.900 -0.012 0.000 1.146 73 G CA 0.524 45.608 45.100 -0.026 0.000 0.961 73 G HN 0.599 nan 8.290 nan 0.000 0.549 74 D N 2.623 123.035 120.400 0.020 0.000 2.336 74 D HA 0.385 5.034 4.640 0.015 0.000 0.228 74 D C 0.554 176.912 176.300 0.096 0.000 1.120 74 D CA 0.550 54.601 54.000 0.086 0.000 0.839 74 D CB 0.296 41.158 40.800 0.103 0.000 0.932 74 D HN 0.484 nan 8.370 nan 0.000 0.509 75 E N -0.142 120.030 120.200 -0.048 0.000 2.288 75 E HA 0.459 4.818 4.350 0.015 0.000 0.268 75 E C -0.379 175.988 176.600 -0.388 0.000 0.885 75 E CA -0.700 55.608 56.400 -0.154 0.000 0.767 75 E CB 2.063 31.717 29.700 -0.077 0.000 1.220 75 E HN 0.058 nan 8.360 nan 0.000 0.427 76 T N -0.368 113.786 114.554 -0.667 0.000 2.926 76 T HA 0.694 5.053 4.350 0.015 0.000 0.289 76 T C -0.411 174.047 174.700 -0.404 0.000 1.054 76 T CA -1.028 60.656 62.100 -0.693 0.000 1.015 76 T CB 2.204 70.318 68.868 -1.256 0.000 1.167 76 T HN 0.448 nan 8.240 nan 0.000 0.526 77 R N 0.389 120.712 120.500 -0.294 0.000 2.651 77 R HA 0.620 4.969 4.340 0.015 0.000 0.278 77 R C -2.015 174.208 176.300 -0.129 0.000 1.010 77 R CA -0.969 55.028 56.100 -0.171 0.000 0.896 77 R CB 1.841 32.058 30.300 -0.138 0.000 1.211 77 R HN 0.637 nan 8.270 nan 0.000 0.456 78 L N 3.517 124.696 121.223 -0.073 0.000 2.264 78 L HA 0.400 4.749 4.340 0.015 0.000 0.289 78 L C -0.967 175.877 176.870 -0.044 0.000 1.044 78 L CA 0.287 55.108 54.840 -0.033 0.000 0.807 78 L CB 1.428 43.481 42.059 -0.011 0.000 1.192 78 L HN 0.627 nan 8.230 nan 0.000 0.425 79 Q N 4.759 124.538 119.800 -0.034 0.000 2.387 79 Q HA 0.548 4.897 4.340 0.015 0.000 0.273 79 Q C -1.368 174.640 176.000 0.014 0.000 1.089 79 Q CA -0.874 54.911 55.803 -0.029 0.000 0.824 79 Q CB 2.859 31.566 28.738 -0.053 0.000 1.367 79 Q HN 0.573 nan 8.270 nan 0.000 0.443 80 L N 2.112 123.344 121.223 0.015 0.000 2.295 80 L HA 0.371 4.720 4.340 0.015 0.000 0.281 80 L C -0.682 176.230 176.870 0.069 0.000 1.018 80 L CA -0.182 54.684 54.840 0.043 0.000 0.841 80 L CB 1.082 43.141 42.059 -0.001 0.000 1.218 80 L HN 0.564 nan 8.230 nan 0.000 0.424 81 E N 2.805 123.091 120.200 0.144 0.000 2.191 81 E HA 0.441 4.800 4.350 0.015 0.000 0.274 81 E C -0.372 176.293 176.600 0.108 0.000 0.948 81 E CA -0.815 55.673 56.400 0.146 0.000 0.802 81 E CB 2.077 31.932 29.700 0.259 0.000 1.137 81 E HN 0.599 nan 8.360 nan 0.000 0.397 82 A N 2.746 125.608 122.820 0.071 0.000 2.915 82 A HA 0.318 4.646 4.320 0.015 0.000 0.292 82 A C 0.024 177.618 177.584 0.016 0.000 1.632 82 A CA -0.352 51.710 52.037 0.043 0.000 1.337 82 A CB -0.989 18.034 19.000 0.038 0.000 1.111 82 A HN 0.345 nan 8.150 nan 0.000 0.569 83 V N -0.255 119.643 119.914 -0.026 0.000 2.876 83 V HA 0.548 4.677 4.120 0.015 0.000 0.312 83 V C -0.367 175.636 176.094 -0.151 0.000 1.085 83 V CA -1.421 60.817 62.300 -0.103 0.000 0.945 83 V CB 1.942 33.645 31.823 -0.199 0.000 1.017 83 V HN 0.527 nan 8.190 nan 0.000 0.428 84 N N 2.022 120.635 118.700 -0.145 0.000 2.430 84 N HA 0.260 5.008 4.740 0.015 0.000 0.265 84 N C 0.760 176.142 175.510 -0.213 0.000 1.100 84 N CA -0.092 52.879 53.050 -0.130 0.000 0.961 84 N CB 1.334 39.770 38.487 -0.085 0.000 1.075 84 N HN 0.988 nan 8.380 nan 0.000 0.478 85 I N 2.904 123.359 120.570 -0.192 0.000 2.530 85 I HA -0.270 3.909 4.170 0.015 0.000 0.257 85 I C 1.685 177.691 176.117 -0.184 0.000 1.179 85 I CA 1.316 62.475 61.300 -0.235 0.000 1.440 85 I CB 0.097 38.039 38.000 -0.096 0.000 1.087 85 I HN 0.671 nan 8.210 nan 0.000 0.440 86 T N -3.690 110.798 114.554 -0.110 0.000 3.067 86 T HA -0.037 4.322 4.350 0.015 0.000 0.261 86 T C 1.391 176.039 174.700 -0.087 0.000 1.110 86 T CA 0.683 62.746 62.100 -0.061 0.000 1.113 86 T CB -0.229 68.624 68.868 -0.024 0.000 0.917 86 T HN 0.239 nan 8.240 nan 0.000 0.499 87 D N 0.595 120.912 120.400 -0.139 0.000 2.333 87 D HA 0.188 4.837 4.640 0.015 0.000 0.208 87 D C 0.374 176.565 176.300 -0.181 0.000 0.984 87 D CA 0.005 53.928 54.000 -0.129 0.000 0.873 87 D CB -0.132 40.597 40.800 -0.118 0.000 0.935 87 D HN 0.281 nan 8.370 nan 0.000 0.521 88 L N 0.454 121.476 121.223 -0.336 0.000 2.467 88 L HA 0.172 4.521 4.340 0.015 0.000 0.270 88 L C 0.607 177.339 176.870 -0.231 0.000 1.205 88 L CA 0.178 54.722 54.840 -0.493 0.000 0.828 88 L CB 0.784 42.126 42.059 -1.196 0.000 1.101 88 L HN -0.253 nan 8.230 nan 0.000 0.479 89 S N 0.082 115.747 115.700 -0.059 0.000 2.547 89 S HA 0.345 4.824 4.470 0.015 0.000 0.281 89 S C 0.560 175.339 174.600 0.299 0.000 1.118 89 S CA -0.539 57.749 58.200 0.147 0.000 0.947 89 S CB 1.105 64.350 63.200 0.076 0.000 1.053 89 S HN 0.743 nan 8.310 nan 0.000 0.482 90 E N 2.647 123.033 120.200 0.309 0.000 2.358 90 E HA 0.007 4.366 4.350 0.015 0.000 0.195 90 E C 0.182 176.856 176.600 0.124 0.000 1.010 90 E CA 0.678 57.210 56.400 0.220 0.000 0.856 90 E CB -0.296 29.463 29.700 0.098 0.000 0.795 90 E HN 0.572 nan 8.360 nan 0.000 0.504 91 N N 0.843 119.604 118.700 0.102 0.000 2.451 91 N HA 0.141 4.890 4.740 0.015 0.000 0.264 91 N C -1.093 174.453 175.510 0.061 0.000 1.167 91 N CA -0.161 52.928 53.050 0.065 0.000 0.898 91 N CB 0.691 39.207 38.487 0.049 0.000 1.176 91 N HN -0.005 nan 8.380 nan 0.000 0.507 92 R N 0.810 121.357 120.500 0.078 0.000 2.500 92 R HA 0.187 4.535 4.340 0.015 0.000 0.299 92 R C 0.744 177.085 176.300 0.067 0.000 1.038 92 R CA -0.475 55.663 56.100 0.064 0.000 0.903 92 R CB 0.704 31.040 30.300 0.061 0.000 1.177 92 R HN 0.013 nan 8.270 nan 0.000 0.455 93 K N 2.230 122.656 120.400 0.043 0.000 2.030 93 K HA -0.334 3.995 4.320 0.015 0.000 0.222 93 K C 1.486 178.103 176.600 0.029 0.000 1.056 93 K CA 2.747 59.051 56.287 0.029 0.000 0.957 93 K CB 0.106 32.615 32.500 0.015 0.000 0.727 93 K HN 0.735 nan 8.250 nan 0.000 0.452 94 Q N -0.513 119.305 119.800 0.029 0.000 2.291 94 Q HA -0.155 4.194 4.340 0.015 0.000 0.206 94 Q C 0.756 176.789 176.000 0.055 0.000 0.976 94 Q CA 1.695 57.512 55.803 0.022 0.000 0.875 94 Q CB 0.009 28.760 28.738 0.021 0.000 0.927 94 Q HN 0.288 nan 8.270 nan 0.000 0.450 95 D N 1.056 121.528 120.400 0.120 0.000 2.355 95 D HA -0.028 4.620 4.640 0.015 0.000 0.218 95 D C 1.329 177.796 176.300 0.279 0.000 1.004 95 D CA 0.452 54.603 54.000 0.252 0.000 0.880 95 D CB 0.025 40.937 40.800 0.186 0.000 0.911 95 D HN 0.336 nan 8.370 nan 0.000 0.528 96 K N 1.336 121.819 120.400 0.138 0.000 2.211 96 K HA -0.163 4.166 4.320 0.015 0.000 0.204 96 K C 1.903 178.503 176.600 0.001 0.000 1.047 96 K CA 0.742 57.084 56.287 0.093 0.000 0.935 96 K CB 0.142 32.654 32.500 0.019 0.000 0.728 96 K HN 0.155 nan 8.250 nan 0.000 0.452 97 R N -0.706 119.725 120.500 -0.116 0.000 2.241 97 R HA -0.117 4.231 4.340 0.015 0.000 0.224 97 R C 1.087 177.188 176.300 -0.332 0.000 1.101 97 R CA 1.212 57.132 56.100 -0.299 0.000 0.995 97 R CB -0.330 29.709 30.300 -0.434 0.000 0.870 97 R HN 0.127 nan 8.270 nan 0.000 0.463 98 F N 1.307 121.266 119.950 0.014 0.000 2.746 98 F HA 0.364 4.899 4.527 0.014 0.000 0.297 98 F C 1.291 177.237 175.800 0.242 0.000 1.113 98 F CA -0.186 57.893 58.000 0.131 0.000 1.367 98 F CB 0.158 39.221 39.000 0.104 0.000 1.111 98 F HN 0.045 nan 8.300 nan 0.000 0.590 99 A N 0.490 123.463 122.820 0.255 0.000 2.440 99 A HA 0.466 4.795 4.320 0.015 0.000 0.251 99 A C -0.924 176.484 177.584 -0.294 0.000 1.089 99 A CA 0.204 52.272 52.037 0.052 0.000 0.779 99 A CB -0.232 18.761 19.000 -0.013 0.000 1.022 99 A HN 0.159 nan 8.150 nan 0.000 0.492 100 F N 0.669 120.640 119.950 0.035 0.000 2.565 100 F HA 0.554 5.088 4.527 0.012 0.000 0.313 100 F C -0.042 175.765 175.800 0.011 0.000 1.091 100 F CA -0.405 57.615 58.000 0.033 0.000 0.915 100 F CB 2.110 41.158 39.000 0.080 0.000 1.208 100 F HN 0.372 nan 8.300 nan 0.000 0.453 101 I N 3.101 123.760 120.570 0.147 0.000 2.354 101 I HA 0.413 4.592 4.170 0.015 0.000 0.292 101 I C -0.134 175.958 176.117 -0.041 0.000 0.989 101 I CA -0.611 60.696 61.300 0.011 0.000 1.188 101 I CB 1.517 39.443 38.000 -0.123 0.000 1.342 101 I HN 0.489 nan 8.210 nan 0.000 0.457 102 R N 4.924 125.370 120.500 -0.090 0.000 2.428 102 R HA 0.642 4.991 4.340 0.015 0.000 0.294 102 R C -0.752 175.393 176.300 -0.258 0.000 1.000 102 R CA -0.255 55.689 56.100 -0.260 0.000 0.960 102 R CB 1.330 31.507 30.300 -0.205 0.000 1.076 102 R HN 0.799 nan 8.270 nan 0.000 0.475 103 S N 1.707 117.231 115.700 -0.293 0.000 2.540 103 S HA 0.441 4.920 4.470 0.015 0.000 0.275 103 S C -1.539 172.947 174.600 -0.189 0.000 1.123 103 S CA -1.060 57.030 58.200 -0.184 0.000 0.907 103 S CB 2.207 65.341 63.200 -0.110 0.000 1.081 103 S HN 0.648 nan 8.310 nan 0.000 0.476 104 D N 0.831 121.163 120.400 -0.114 0.000 2.481 104 D HA 0.669 5.318 4.640 0.015 0.000 0.244 104 D C -1.232 175.029 176.300 -0.067 0.000 1.057 104 D CA -0.477 53.467 54.000 -0.093 0.000 0.848 104 D CB 1.977 42.752 40.800 -0.042 0.000 1.388 104 D HN 0.452 nan 8.370 nan 0.000 0.475 105 S N 1.121 116.779 115.700 -0.070 0.000 2.746 105 S HA 0.598 5.077 4.470 0.015 0.000 0.273 105 S C 0.441 175.017 174.600 -0.039 0.000 1.172 105 S CA 0.231 58.396 58.200 -0.058 0.000 1.116 105 S CB 0.052 63.202 63.200 -0.083 0.000 1.057 105 S HN 0.819 nan 8.310 nan 0.000 0.483 106 G N 6.327 115.119 108.800 -0.013 0.000 2.561 106 G HA2 -0.231 3.737 3.960 0.015 0.000 0.289 106 G HA3 -0.231 3.737 3.960 0.015 0.000 0.289 106 G C -1.594 173.325 174.900 0.031 0.000 1.169 106 G CA 0.215 45.321 45.100 0.010 0.000 0.980 106 G HN 0.587 nan 8.290 nan 0.000 0.550 107 P HA 0.177 nan 4.420 nan 0.000 0.255 107 P C 0.886 178.259 177.300 0.122 0.000 1.248 107 P CA 1.766 64.941 63.100 0.126 0.000 0.807 107 P CB -0.023 31.792 31.700 0.191 0.000 1.150 108 T N -2.583 111.963 114.554 -0.013 0.000 2.912 108 T HA 0.592 4.950 4.350 0.015 0.000 0.280 108 T C -0.163 174.460 174.700 -0.129 0.000 0.989 108 T CA -0.348 61.656 62.100 -0.161 0.000 0.995 108 T CB 1.413 70.103 68.868 -0.296 0.000 1.077 108 T HN -0.185 nan 8.240 nan 0.000 0.531 109 T N 1.011 115.462 114.554 -0.172 0.000 2.909 109 T HA 0.665 5.024 4.350 0.015 0.000 0.299 109 T C -0.877 173.662 174.700 -0.268 0.000 1.073 109 T CA -0.707 61.242 62.100 -0.252 0.000 0.999 109 T CB 1.890 70.582 68.868 -0.294 0.000 1.098 109 T HN 0.709 nan 8.240 nan 0.000 0.477 110 S N 0.856 116.307 115.700 -0.415 0.000 2.570 110 S HA 0.804 5.283 4.470 0.015 0.000 0.286 110 S C -1.597 172.683 174.600 -0.533 0.000 1.099 110 S CA -0.696 57.387 58.200 -0.195 0.000 0.913 110 S CB 0.885 64.109 63.200 0.040 0.000 1.085 110 S HN 0.540 nan 8.310 nan 0.000 0.480 111 F N 1.456 121.476 119.950 0.116 0.000 2.499 111 F HA 0.445 4.982 4.527 0.017 0.000 0.333 111 F C 0.279 176.140 175.800 0.101 0.000 1.138 111 F CA -0.552 57.456 58.000 0.012 0.000 0.945 111 F CB 1.397 40.242 39.000 -0.258 0.000 1.181 111 F HN 0.464 nan 8.300 nan 0.000 0.435 112 E N 1.731 121.977 120.200 0.076 0.000 2.179 112 E HA 0.317 4.676 4.350 0.015 0.000 0.275 112 E C -0.672 175.890 176.600 -0.063 0.000 0.945 112 E CA -0.561 55.649 56.400 -0.316 0.000 0.792 112 E CB 1.721 30.950 29.700 -0.785 0.000 1.125 112 E HN 0.523 nan 8.360 nan 0.000 0.397 113 S N 2.700 118.318 115.700 -0.136 0.000 2.516 113 S HA 0.183 4.661 4.470 0.015 0.000 0.282 113 S C 0.834 175.264 174.600 -0.283 0.000 1.286 113 S CA 0.352 58.325 58.200 -0.378 0.000 1.066 113 S CB 0.903 63.960 63.200 -0.237 0.000 0.884 113 S HN 0.606 nan 8.310 nan 0.000 0.491 114 A N 5.208 127.832 122.820 -0.327 0.000 1.930 114 A HA 0.241 4.570 4.320 0.015 0.000 0.215 114 A C 2.252 179.745 177.584 -0.151 0.000 1.176 114 A CA 1.241 53.169 52.037 -0.182 0.000 0.632 114 A CB -1.040 17.874 19.000 -0.144 0.000 0.819 114 A HN 1.112 nan 8.150 nan 0.000 0.445 115 A N -1.567 121.132 122.820 -0.201 0.000 2.066 115 A HA 0.066 4.394 4.320 0.015 0.000 0.218 115 A C 1.010 178.512 177.584 -0.135 0.000 1.157 115 A CA 1.280 53.221 52.037 -0.160 0.000 0.670 115 A CB -0.595 18.287 19.000 -0.198 0.000 0.804 115 A HN 0.625 nan 8.150 nan 0.000 0.453 116 c N 1.157 119.677 118.600 -0.134 0.000 3.414 116 c HA 0.347 4.926 4.570 0.015 0.000 0.208 116 c C -2.696 171.468 174.090 0.123 0.000 1.422 116 c CA -1.834 54.463 56.329 -0.053 0.000 1.437 116 c CB -0.058 42.314 42.510 -0.229 0.000 1.850 116 c HN 0.380 nan 8.230 nan 0.000 0.481 117 P HA 0.162 nan 4.420 nan 0.000 0.262 117 P C 0.969 178.328 177.300 0.098 0.000 1.182 117 P CA 1.878 64.996 63.100 0.031 0.000 0.761 117 P CB 0.515 32.220 31.700 0.009 0.000 0.795 118 G N 1.549 110.327 108.800 -0.037 0.000 2.176 118 G HA2 -0.196 3.773 3.960 0.015 0.000 0.232 118 G HA3 -0.196 3.773 3.960 0.015 0.000 0.232 118 G C -0.719 174.082 174.900 -0.164 0.000 0.986 118 G CA -0.605 44.461 45.100 -0.055 0.000 0.643 118 G HN 0.428 nan 8.290 nan 0.000 0.522 119 W N 0.433 121.666 121.300 -0.113 0.000 2.361 119 W HA 0.773 5.441 4.660 0.014 0.000 0.314 119 W C -0.268 176.187 176.519 -0.107 0.000 1.041 119 W CA -1.137 56.209 57.345 0.002 0.000 1.241 119 W CB 0.616 30.074 29.460 -0.003 0.000 1.279 119 W HN 0.010 nan 8.180 nan 0.000 0.436 120 F N 3.495 123.590 119.950 0.240 0.000 2.422 120 F HA 0.399 4.933 4.527 0.012 0.000 0.333 120 F C 0.335 176.306 175.800 0.284 0.000 1.095 120 F CA -1.303 56.842 58.000 0.241 0.000 1.038 120 F CB 0.777 39.858 39.000 0.135 0.000 1.156 120 F HN 0.003 nan 8.300 nan 0.000 0.483 121 L N 4.450 125.940 121.223 0.446 0.000 2.490 121 L HA 0.367 4.716 4.340 0.015 0.000 0.274 121 L C -0.166 176.971 176.870 0.445 0.000 1.201 121 L CA 0.090 55.107 54.840 0.295 0.000 0.869 121 L CB -0.311 41.764 42.059 0.027 0.000 1.123 121 L HN 0.877 nan 8.230 nan 0.000 0.484 122 C N 1.477 120.995 119.300 0.363 0.000 3.321 122 C HA 0.930 5.399 4.460 0.015 0.000 0.329 122 C C -0.100 175.053 174.990 0.273 0.000 1.394 122 C CA -0.074 59.170 59.018 0.376 0.000 1.291 122 C CB 1.241 29.114 27.740 0.221 0.000 1.606 122 C HN 1.054 nan 8.230 nan 0.000 0.463 123 T N -0.385 114.286 114.554 0.194 0.000 2.924 123 T HA 0.829 5.188 4.350 0.015 0.000 0.291 123 T C 0.011 174.742 174.700 0.051 0.000 1.045 123 T CA 0.131 62.301 62.100 0.117 0.000 1.015 123 T CB 1.393 70.363 68.868 0.170 0.000 1.103 123 T HN 2.092 nan 8.240 nan 0.000 0.496 124 A N 1.522 124.364 122.820 0.037 0.000 2.332 124 A HA 0.573 4.902 4.320 0.015 0.000 0.258 124 A C 1.285 178.890 177.584 0.035 0.000 1.087 124 A CA -0.737 51.318 52.037 0.030 0.000 0.802 124 A CB 0.140 19.155 19.000 0.026 0.000 1.042 124 A HN 0.949 nan 8.150 nan 0.000 0.489 125 M N 0.321 119.941 119.600 0.033 0.000 2.229 125 M HA -0.039 4.450 4.480 0.015 0.000 0.264 125 M C 0.946 177.291 176.300 0.076 0.000 1.063 125 M CA 1.456 56.782 55.300 0.044 0.000 1.114 125 M CB -0.516 32.103 32.600 0.032 0.000 1.387 125 M HN 0.818 nan 8.290 nan 0.000 0.420 126 E N -0.276 119.966 120.200 0.070 0.000 2.250 126 E HA 0.605 4.964 4.350 0.015 0.000 0.265 126 E C -0.617 176.041 176.600 0.095 0.000 1.033 126 E CA -0.771 55.685 56.400 0.093 0.000 0.888 126 E CB 0.949 30.693 29.700 0.073 0.000 1.151 126 E HN 0.177 nan 8.360 nan 0.000 0.412 127 A N 1.479 124.379 122.820 0.134 0.000 2.304 127 A HA 0.291 4.620 4.320 0.015 0.000 0.271 127 A C -0.253 177.387 177.584 0.093 0.000 1.091 127 A CA 0.055 52.163 52.037 0.118 0.000 0.812 127 A CB -0.205 18.926 19.000 0.219 0.000 1.056 127 A HN 0.856 nan 8.150 nan 0.000 0.489 128 D N -1.112 119.338 120.400 0.083 0.000 3.041 128 D HA -0.101 4.548 4.640 0.015 0.000 0.220 128 D C -0.106 176.191 176.300 -0.005 0.000 1.157 128 D CA 1.480 55.516 54.000 0.061 0.000 0.876 128 D CB -0.769 40.096 40.800 0.110 0.000 1.107 128 D HN 0.523 nan 8.370 nan 0.000 0.422 129 Q N -0.664 119.124 119.800 -0.021 0.000 2.204 129 Q HA 0.590 4.939 4.340 0.015 0.000 0.254 129 Q C -2.307 173.638 176.000 -0.091 0.000 0.981 129 Q CA -1.759 54.021 55.803 -0.037 0.000 0.897 129 Q CB 0.560 29.292 28.738 -0.010 0.000 1.273 129 Q HN 0.037 nan 8.270 nan 0.000 0.464 130 P HA 0.086 nan 4.420 nan 0.000 0.275 130 P C -0.503 176.707 177.300 -0.150 0.000 1.228 130 P CA -0.288 62.727 63.100 -0.141 0.000 0.786 130 P CB 0.568 32.206 31.700 -0.102 0.000 0.927 131 V N 2.242 122.006 119.914 -0.250 0.000 2.740 131 V HA 0.290 4.419 4.120 0.015 0.000 0.303 131 V C 0.850 176.864 176.094 -0.134 0.000 1.054 131 V CA 1.003 63.139 62.300 -0.274 0.000 1.106 131 V CB 0.784 32.255 31.823 -0.586 0.000 0.957 131 V HN 0.682 nan 8.190 nan 0.000 0.486 132 S N 3.254 118.934 115.700 -0.034 0.000 2.998 132 S HA 0.805 5.284 4.470 0.015 0.000 0.321 132 S C -1.400 173.277 174.600 0.128 0.000 1.171 132 S CA -0.711 57.509 58.200 0.034 0.000 0.882 132 S CB 1.238 64.469 63.200 0.052 0.000 1.301 132 S HN 0.473 nan 8.310 nan 0.000 0.629 133 L N 1.056 122.402 121.223 0.205 0.000 2.381 133 L HA 0.682 5.031 4.340 0.015 0.000 0.268 133 L C -0.602 176.578 176.870 0.516 0.000 0.997 133 L CA -0.465 54.595 54.840 0.367 0.000 0.818 133 L CB 2.284 44.562 42.059 0.365 0.000 1.310 133 L HN 0.634 nan 8.230 nan 0.000 0.416 134 T N -0.156 114.675 114.554 0.462 0.000 2.893 134 T HA 0.273 4.632 4.350 0.015 0.000 0.293 134 T C 0.341 174.931 174.700 -0.184 0.000 1.027 134 T CA -0.648 61.566 62.100 0.190 0.000 0.988 134 T CB 1.035 69.958 68.868 0.092 0.000 1.043 134 T HN 0.736 nan 8.240 nan 0.000 0.461 135 N N 3.550 121.727 118.700 -0.871 0.000 2.422 135 N HA 0.064 4.812 4.740 0.015 0.000 0.181 135 N C 0.548 175.803 175.510 -0.426 0.000 1.080 135 N CA 0.254 52.668 53.050 -1.060 0.000 0.893 135 N CB -0.174 37.343 38.487 -1.616 0.000 0.973 135 N HN 0.722 nan 8.380 nan 0.000 0.456 136 M N -1.082 118.346 119.600 -0.285 0.000 2.182 136 M HA 0.511 5.000 4.480 0.015 0.000 0.285 136 M C -2.320 173.875 176.300 -0.175 0.000 0.956 136 M CA -1.628 53.557 55.300 -0.193 0.000 0.878 136 M CB 2.086 34.593 32.600 -0.155 0.000 1.373 136 M HN -0.289 nan 8.290 nan 0.000 0.393 137 P HA -0.007 nan 4.420 nan 0.000 0.231 137 P C 0.132 177.276 177.300 -0.259 0.000 1.168 137 P CA 0.893 63.803 63.100 -0.317 0.000 0.779 137 P CB 0.383 31.665 31.700 -0.697 0.000 0.844 138 D N 0.638 120.909 120.400 -0.214 0.000 2.110 138 D HA -0.052 4.597 4.640 0.015 0.000 0.202 138 D C 0.662 176.889 176.300 -0.121 0.000 0.975 138 D CA 1.023 54.925 54.000 -0.162 0.000 0.839 138 D CB -0.294 40.424 40.800 -0.136 0.000 0.996 138 D HN 0.187 nan 8.370 nan 0.000 0.464 139 E N 1.677 121.813 120.200 -0.106 0.000 1.842 139 E HA 0.210 4.569 4.350 0.015 0.000 0.278 139 E C 0.479 177.033 176.600 -0.076 0.000 1.171 139 E CA -0.187 56.166 56.400 -0.080 0.000 1.127 139 E CB -0.573 29.085 29.700 -0.069 0.000 1.100 139 E HN 0.056 nan 8.360 nan 0.000 0.456 140 G N 1.998 110.751 108.800 -0.078 0.000 2.406 140 G HA2 -0.009 3.960 3.960 0.015 0.000 0.291 140 G HA3 -0.009 3.960 3.960 0.015 0.000 0.291 140 G C 0.859 175.728 174.900 -0.051 0.000 0.640 140 G CA -0.076 44.981 45.100 -0.072 0.000 2.035 140 G HN 0.317 nan 8.290 nan 0.000 0.489 141 V N 2.766 122.652 119.914 -0.045 0.000 2.806 141 V HA 0.238 4.367 4.120 0.015 0.000 0.239 141 V C 1.268 177.351 176.094 -0.018 0.000 1.113 141 V CA 0.748 63.033 62.300 -0.025 0.000 1.137 141 V CB -0.054 31.758 31.823 -0.017 0.000 0.865 141 V HN 0.470 nan 8.190 nan 0.000 0.482 142 M N 0.376 119.962 119.600 -0.022 0.000 2.478 142 M HA 0.447 4.936 4.480 0.015 0.000 0.327 142 M C -0.657 175.615 176.300 -0.047 0.000 1.187 142 M CA -0.590 54.704 55.300 -0.010 0.000 1.022 142 M CB 1.673 34.287 32.600 0.022 0.000 1.629 142 M HN -0.079 nan 8.290 nan 0.000 0.461 143 V N 2.043 121.921 119.914 -0.060 0.000 2.432 143 V HA 0.348 4.476 4.120 0.015 0.000 0.275 143 V C 1.050 177.024 176.094 -0.201 0.000 1.043 143 V CA -0.124 62.083 62.300 -0.155 0.000 0.925 143 V CB 0.820 32.531 31.823 -0.187 0.000 0.985 143 V HN 1.058 nan 8.190 nan 0.000 0.466 144 T N 0.262 114.668 114.554 -0.247 0.000 3.043 144 T HA 0.281 4.640 4.350 0.015 0.000 0.272 144 T C 0.419 174.957 174.700 -0.271 0.000 0.990 144 T CA -0.397 61.617 62.100 -0.143 0.000 0.897 144 T CB 0.241 69.050 68.868 -0.099 0.000 1.111 144 T HN 0.309 nan 8.240 nan 0.000 0.529 145 K N 1.588 121.674 120.400 -0.524 0.000 2.213 145 K HA 0.665 4.994 4.320 0.015 0.000 0.270 145 K C -1.355 174.756 176.600 -0.815 0.000 1.002 145 K CA -0.716 55.276 56.287 -0.492 0.000 0.868 145 K CB 1.089 33.358 32.500 -0.384 0.000 1.093 145 K HN 0.258 nan 8.250 nan 0.000 0.454 146 F N 1.415 121.162 119.950 -0.338 0.000 2.593 146 F HA 0.376 4.911 4.527 0.013 0.000 0.320 146 F C -0.287 175.162 175.800 -0.585 0.000 1.060 146 F CA -1.006 56.752 58.000 -0.404 0.000 0.940 146 F CB 1.107 40.026 39.000 -0.135 0.000 1.268 146 F HN 0.275 nan 8.300 nan 0.000 0.475 147 Y N 1.591 121.694 120.300 -0.327 0.000 2.328 147 Y HA 0.432 4.990 4.550 0.013 0.000 0.337 147 Y C -0.710 174.981 175.900 -0.348 0.000 1.008 147 Y CA -1.018 56.694 58.100 -0.648 0.000 1.129 147 Y CB 0.953 38.386 38.460 -1.711 0.000 1.185 147 Y HN 0.347 nan 8.280 nan 0.000 0.476 148 F N 4.222 124.135 119.950 -0.061 0.000 2.430 148 F HA 0.364 4.897 4.527 0.010 0.000 0.362 148 F C -0.380 175.627 175.800 0.346 0.000 1.103 148 F CA -1.170 56.923 58.000 0.155 0.000 1.045 148 F CB 0.959 40.047 39.000 0.146 0.000 1.276 148 F HN 0.450 nan 8.300 nan 0.000 0.444 149 Q N 4.463 124.480 119.800 0.362 0.000 2.303 149 Q HA 0.193 4.542 4.340 0.015 0.000 0.257 149 Q C -0.346 175.654 176.000 -0.001 0.000 0.941 149 Q CA -0.541 55.425 55.803 0.270 0.000 0.931 149 Q CB 1.007 29.997 28.738 0.421 0.000 1.215 149 Q HN 0.701 nan 8.270 nan 0.000 0.437 150 E N 3.425 123.469 120.200 -0.261 0.000 2.351 150 E HA -0.042 4.317 4.350 0.015 0.000 0.266 150 E C -0.986 175.335 176.600 -0.464 0.000 1.031 150 E CA -0.236 55.622 56.400 -0.903 0.000 0.911 150 E CB 0.579 29.836 29.700 -0.738 0.000 0.986 150 E HN 0.464 nan 8.360 nan 0.000 0.446 151 D N 4.510 124.635 120.400 -0.458 0.000 2.359 151 D HA 0.034 4.683 4.640 0.015 0.000 0.250 151 D C -0.270 175.903 176.300 -0.211 0.000 1.264 151 D CA 0.149 54.014 54.000 -0.226 0.000 0.911 151 D CB 0.405 41.114 40.800 -0.151 0.000 1.056 151 D HN 0.421 nan 8.370 nan 0.000 0.499 152 E N 0.000 120.108 120.200 -0.153 0.000 2.725 152 E HA 0.000 4.359 4.350 0.015 0.000 0.291 152 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 152 E CB 0.000 29.638 29.700 -0.103 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440