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 3mls_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.647 176.600 0.078 0.000 1.382 1 E CA 0.000 56.433 56.400 0.054 0.000 0.976 1 E CB 0.000 29.730 29.700 0.050 0.000 0.812 2 V N 1.108 121.084 119.914 0.103 0.000 2.530 2 V HA 0.731 4.851 4.120 0.000 0.000 0.282 2 V C -0.459 175.725 176.094 0.151 0.000 1.048 2 V CA 0.623 63.023 62.300 0.167 0.000 0.997 2 V CB 0.351 32.294 31.823 0.199 0.000 0.987 2 V HN 0.685 nan 8.190 nan 0.000 0.477 3 Q N 4.276 124.183 119.800 0.179 0.000 2.687 3 Q HA 0.709 5.050 4.340 0.000 0.000 0.295 3 Q C -2.037 174.059 176.000 0.161 0.000 0.920 3 Q CA -1.164 54.728 55.803 0.149 0.000 0.766 3 Q CB 2.276 31.075 28.738 0.102 0.000 1.467 3 Q HN 0.694 nan 8.270 nan 0.000 0.415 4 L N 1.420 122.723 121.223 0.134 0.000 2.376 4 L HA 0.659 4.999 4.340 0.000 0.000 0.275 4 L C -1.151 175.765 176.870 0.078 0.000 0.987 4 L CA -1.142 53.760 54.840 0.104 0.000 0.828 4 L CB 2.236 44.354 42.059 0.099 0.000 1.249 4 L HN 0.481 nan 8.230 nan 0.000 0.409 5 V N 3.018 122.957 119.914 0.042 0.000 2.357 5 V HA 0.316 4.436 4.120 0.000 0.000 0.284 5 V C 0.084 176.197 176.094 0.033 0.000 1.018 5 V CA -0.680 61.644 62.300 0.041 0.000 0.841 5 V CB 1.611 33.448 31.823 0.023 0.000 0.991 5 V HN 0.701 nan 8.190 nan 0.000 0.437 6 E N 2.235 122.470 120.200 0.058 0.000 2.283 6 E HA 0.435 4.786 4.350 0.000 0.000 0.267 6 E C 0.152 176.790 176.600 0.063 0.000 1.045 6 E CA -0.437 56.008 56.400 0.076 0.000 0.884 6 E CB 1.350 31.114 29.700 0.107 0.000 1.106 6 E HN 0.768 nan 8.360 nan 0.000 0.408 7 S N 0.182 115.927 115.700 0.075 0.000 2.596 7 S HA 0.263 4.733 4.470 0.000 0.000 0.260 7 S C 0.608 175.238 174.600 0.050 0.000 1.336 7 S CA -0.693 57.542 58.200 0.058 0.000 0.993 7 S CB 0.691 63.932 63.200 0.069 0.000 0.923 7 S HN 0.602 nan 8.310 nan 0.000 0.567 8 G N -0.467 108.356 108.800 0.038 0.000 2.527 8 G HA2 0.494 4.454 3.960 0.000 0.000 0.248 8 G HA3 0.494 4.454 3.960 0.000 0.000 0.248 8 G C 0.467 175.386 174.900 0.031 0.000 1.231 8 G CA -0.424 44.694 45.100 0.031 0.000 0.838 8 G HN 0.965 nan 8.290 nan 0.000 0.570 9 G N -0.261 108.557 108.800 0.030 0.000 2.614 9 G HA2 0.482 4.442 3.960 0.000 0.000 0.239 9 G HA3 0.482 4.442 3.960 0.000 0.000 0.239 9 G C -0.219 174.701 174.900 0.034 0.000 1.240 9 G CA -0.172 44.949 45.100 0.035 0.000 0.842 9 G HN 0.619 nan 8.290 nan 0.000 0.584 10 E N -1.518 118.707 120.200 0.041 0.000 2.449 10 E HA 0.502 4.852 4.350 0.000 0.000 0.278 10 E C -1.466 175.176 176.600 0.070 0.000 0.992 10 E CA -0.826 55.600 56.400 0.045 0.000 0.807 10 E CB 2.682 32.399 29.700 0.028 0.000 1.350 10 E HN 0.258 nan 8.360 nan 0.000 0.462 11 V N 2.113 122.078 119.914 0.085 0.000 2.483 11 V HA 0.409 4.529 4.120 0.000 0.000 0.297 11 V C -0.528 175.627 176.094 0.102 0.000 1.027 11 V CA -0.775 61.604 62.300 0.132 0.000 0.855 11 V CB 1.376 33.329 31.823 0.216 0.000 0.995 11 V HN 0.473 nan 8.190 nan 0.000 0.424 12 K N 3.381 123.828 120.400 0.078 0.000 2.346 12 K HA 0.659 4.979 4.320 0.000 0.000 0.238 12 K C -0.732 175.889 176.600 0.036 0.000 1.039 12 K CA -0.795 55.519 56.287 0.046 0.000 0.861 12 K CB 2.429 34.942 32.500 0.021 0.000 1.278 12 K HN 0.804 nan 8.250 nan 0.000 0.460 13 Q N 0.017 119.827 119.800 0.017 0.000 2.297 13 Q HA 0.528 4.868 4.340 0.000 0.000 0.268 13 Q C -2.606 173.391 176.000 -0.005 0.000 1.045 13 Q CA -2.282 53.521 55.803 -0.001 0.000 0.861 13 Q CB 0.810 29.543 28.738 -0.008 0.000 1.344 13 Q HN 0.094 nan 8.270 nan 0.000 0.452 14 P HA -0.054 nan 4.420 nan 0.000 0.264 14 P C 0.608 177.901 177.300 -0.011 0.000 1.179 14 P CA 1.858 64.951 63.100 -0.011 0.000 0.763 14 P CB 0.320 32.010 31.700 -0.017 0.000 0.806 15 G N 1.188 109.982 108.800 -0.010 0.000 2.268 15 G HA2 -0.237 3.723 3.960 0.000 0.000 0.240 15 G HA3 -0.237 3.723 3.960 0.000 0.000 0.240 15 G C 0.205 175.097 174.900 -0.012 0.000 1.010 15 G CA -0.300 44.793 45.100 -0.012 0.000 0.618 15 G HN 0.579 nan 8.290 nan 0.000 0.516 16 Q N 1.064 120.857 119.800 -0.011 0.000 2.443 16 Q HA 0.510 4.851 4.340 0.000 0.000 0.232 16 Q C 0.806 176.794 176.000 -0.020 0.000 1.026 16 Q CA 0.463 56.258 55.803 -0.013 0.000 0.924 16 Q CB 0.989 29.722 28.738 -0.008 0.000 1.256 16 Q HN 0.697 nan 8.270 nan 0.000 0.519 17 S N 0.522 116.207 115.700 -0.024 0.000 2.687 17 S HA 0.733 5.203 4.470 0.000 0.000 0.283 17 S C -0.790 173.785 174.600 -0.042 0.000 1.170 17 S CA -0.818 57.362 58.200 -0.034 0.000 1.008 17 S CB 1.212 64.391 63.200 -0.036 0.000 1.026 17 S HN 0.454 nan 8.310 nan 0.000 0.541 18 L N 0.248 121.436 121.223 -0.059 0.000 2.545 18 L HA 0.689 5.029 4.340 0.000 0.000 0.258 18 L C -1.421 175.394 176.870 -0.091 0.000 0.942 18 L CA -0.366 54.431 54.840 -0.072 0.000 0.855 18 L CB 2.089 44.096 42.059 -0.087 0.000 1.374 18 L HN 0.990 nan 8.230 nan 0.000 0.411 19 K N 5.566 125.920 120.400 -0.076 0.000 2.668 19 K HA 0.614 4.934 4.320 0.000 0.000 0.246 19 K C -1.334 175.261 176.600 -0.008 0.000 0.976 19 K CA -0.581 55.667 56.287 -0.065 0.000 0.902 19 K CB 1.005 33.460 32.500 -0.075 0.000 1.172 19 K HN 0.711 nan 8.250 nan 0.000 0.452 20 I N 0.441 120.991 120.570 -0.034 0.000 2.676 20 I HA 0.623 4.793 4.170 0.000 0.000 0.309 20 I C -0.197 176.012 176.117 0.152 0.000 0.990 20 I CA -0.534 60.780 61.300 0.023 0.000 1.168 20 I CB 1.959 39.920 38.000 -0.065 0.000 1.343 20 I HN 0.584 nan 8.210 nan 0.000 0.482 21 S N 3.809 119.615 115.700 0.176 0.000 2.709 21 S HA 0.734 5.204 4.470 0.000 0.000 0.302 21 S C -0.959 173.723 174.600 0.138 0.000 1.127 21 S CA -0.717 57.550 58.200 0.112 0.000 0.905 21 S CB 1.750 64.938 63.200 -0.019 0.000 1.151 21 S HN 1.002 nan 8.310 nan 0.000 0.510 22 c N 1.539 120.140 118.600 0.001 0.000 2.620 22 c HA 0.651 5.222 4.570 0.000 0.000 0.356 22 c C -0.894 173.111 174.090 -0.142 0.000 1.082 22 c CA -0.465 55.857 56.329 -0.011 0.000 1.293 22 c CB 0.078 42.586 42.510 -0.004 0.000 1.836 22 c HN 1.059 nan 8.230 nan 0.000 0.453 23 K N 4.116 124.435 120.400 -0.135 0.000 2.240 23 K HA 0.626 4.946 4.320 0.000 0.000 0.271 23 K C 0.332 176.843 176.600 -0.147 0.000 1.018 23 K CA 0.026 56.187 56.287 -0.210 0.000 0.874 23 K CB 1.152 33.552 32.500 -0.167 0.000 1.098 23 K HN 0.864 nan 8.250 nan 0.000 0.458 24 S N 2.065 117.629 115.700 -0.227 0.000 2.713 24 S HA 0.653 5.123 4.470 0.000 0.000 0.283 24 S C -0.675 173.820 174.600 -0.175 0.000 1.161 24 S CA -0.514 57.633 58.200 -0.090 0.000 0.999 24 S CB 1.370 64.567 63.200 -0.004 0.000 1.039 24 S HN 0.663 nan 8.310 nan 0.000 0.548 25 S N -1.097 114.545 115.700 -0.095 0.000 2.560 25 S HA 0.666 5.136 4.470 0.000 0.000 0.283 25 S C 0.266 174.872 174.600 0.010 0.000 1.141 25 S CA -0.331 57.812 58.200 -0.095 0.000 0.902 25 S CB 0.682 63.853 63.200 -0.050 0.000 1.104 25 S HN 2.497 nan 8.310 nan 0.000 0.454 26 G N 0.662 109.455 108.800 -0.011 0.000 2.179 26 G HA2 -0.058 3.902 3.960 0.000 0.000 0.220 26 G HA3 -0.058 3.902 3.960 0.000 0.000 0.220 26 G C -0.330 174.673 174.900 0.172 0.000 0.990 26 G CA 0.684 45.836 45.100 0.086 0.000 0.646 26 G HN 2.201 nan 8.290 nan 0.000 0.517 27 Y N -1.312 119.016 120.300 0.046 0.000 2.670 27 Y HA 0.759 5.309 4.550 0.000 0.000 0.334 27 Y C -0.651 175.281 175.900 0.054 0.000 1.185 27 Y CA -1.661 56.465 58.100 0.044 0.000 1.053 27 Y CB 0.493 38.983 38.460 0.050 0.000 1.298 27 Y HN 0.002 nan 8.280 nan 0.000 0.459 28 N N 2.184 120.970 118.700 0.144 0.000 2.406 28 N HA -0.017 4.723 4.740 0.000 0.000 0.265 28 N C 0.358 175.875 175.510 0.011 0.000 1.203 28 N CA -0.021 53.046 53.050 0.028 0.000 0.945 28 N CB -0.035 38.479 38.487 0.045 0.000 1.165 28 N HN 0.813 nan 8.380 nan 0.000 0.485 29 F N 4.775 124.518 119.950 -0.345 0.000 2.120 29 F HA -0.174 4.354 4.527 0.000 0.000 0.300 29 F C 1.610 177.376 175.800 -0.056 0.000 1.095 29 F CA 1.501 59.325 58.000 -0.292 0.000 1.249 29 F CB -0.026 38.803 39.000 -0.285 0.000 0.995 29 F HN 0.587 nan 8.300 nan 0.000 0.480 30 L N -0.460 120.655 121.223 -0.180 0.000 2.456 30 L HA -0.123 4.217 4.340 0.000 0.000 0.224 30 L C 1.140 177.862 176.870 -0.247 0.000 1.148 30 L CA 0.872 55.554 54.840 -0.264 0.000 0.825 30 L CB -0.743 41.253 42.059 -0.105 0.000 0.937 30 L HN 0.027 nan 8.230 nan 0.000 0.450 31 D N -0.667 119.643 120.400 -0.151 0.000 2.339 31 D HA 0.086 4.726 4.640 0.000 0.000 0.217 31 D C 0.222 176.429 176.300 -0.156 0.000 1.050 31 D CA 0.401 54.319 54.000 -0.136 0.000 0.856 31 D CB 0.586 41.343 40.800 -0.072 0.000 0.922 31 D HN 0.073 nan 8.370 nan 0.000 0.518 32 S N -0.021 115.584 115.700 -0.158 0.000 2.571 32 S HA 0.303 4.773 4.470 0.000 0.000 0.284 32 S C -0.765 173.764 174.600 -0.118 0.000 1.128 32 S CA -0.894 57.232 58.200 -0.124 0.000 0.970 32 S CB 1.275 64.392 63.200 -0.137 0.000 1.039 32 S HN 0.065 nan 8.310 nan 0.000 0.485 33 W N 2.683 123.900 121.300 -0.138 0.000 2.209 33 W HA 0.289 4.949 4.660 0.000 0.000 0.344 33 W C 0.070 176.554 176.519 -0.058 0.000 1.285 33 W CA -0.207 57.091 57.345 -0.079 0.000 1.267 33 W CB 0.244 29.687 29.460 -0.028 0.000 1.167 33 W HN 0.292 nan 8.180 nan 0.000 0.574 34 I N 2.799 123.491 120.570 0.203 0.000 2.389 34 I HA 0.407 4.577 4.170 0.000 0.000 0.288 34 I C 0.640 176.830 176.117 0.122 0.000 0.999 34 I CA -0.576 60.766 61.300 0.071 0.000 1.129 34 I CB 0.587 38.582 38.000 -0.008 0.000 1.288 34 I HN 0.508 nan 8.210 nan 0.000 0.444 35 G N 4.887 113.701 108.800 0.023 0.000 2.471 35 G HA2 0.603 4.563 3.960 0.000 0.000 0.332 35 G HA3 0.603 4.563 3.960 0.000 0.000 0.332 35 G C -2.092 172.633 174.900 -0.292 0.000 1.176 35 G CA -0.417 44.712 45.100 0.048 0.000 0.949 35 G HN 0.519 nan 8.290 nan 0.000 0.488 36 W N 0.117 121.402 121.300 -0.026 0.000 2.781 36 W HA 0.553 5.213 4.660 0.000 0.000 0.333 36 W C -0.757 175.726 176.519 -0.061 0.000 1.047 36 W CA -0.620 56.697 57.345 -0.045 0.000 1.236 36 W CB 2.610 32.028 29.460 -0.070 0.000 1.394 36 W HN 0.316 nan 8.180 nan 0.000 0.466 37 V N 3.656 123.727 119.914 0.261 0.000 2.656 37 V HA 0.558 4.678 4.120 0.000 0.000 0.307 37 V C -0.253 175.941 176.094 0.167 0.000 1.051 37 V CA -1.282 61.147 62.300 0.215 0.000 0.893 37 V CB 1.800 33.803 31.823 0.300 0.000 0.999 37 V HN 0.533 nan 8.190 nan 0.000 0.426 38 R N 2.860 123.349 120.500 -0.019 0.000 2.668 38 R HA 0.676 5.017 4.340 0.000 0.000 0.279 38 R C -0.771 175.501 176.300 -0.047 0.000 0.976 38 R CA -0.555 55.374 56.100 -0.284 0.000 0.978 38 R CB 1.484 31.533 30.300 -0.418 0.000 1.133 38 R HN 0.796 nan 8.270 nan 0.000 0.484 39 Q N 4.865 124.619 119.800 -0.075 0.000 2.650 39 Q HA 0.256 4.596 4.340 0.000 0.000 0.239 39 Q C -1.162 174.854 176.000 0.028 0.000 0.893 39 Q CA -0.432 55.402 55.803 0.052 0.000 0.755 39 Q CB 0.952 29.800 28.738 0.183 0.000 1.349 39 Q HN 0.628 nan 8.270 nan 0.000 0.461 40 I N 3.742 124.331 120.570 0.032 0.000 2.754 40 I HA 0.181 4.351 4.170 0.000 0.000 0.285 40 I C -1.891 174.264 176.117 0.063 0.000 1.166 40 I CA -1.914 59.416 61.300 0.050 0.000 1.417 40 I CB 0.231 38.267 38.000 0.059 0.000 1.382 40 I HN 0.414 nan 8.210 nan 0.000 0.588 41 P HA -0.077 nan 4.420 nan 0.000 0.259 41 P C 0.867 178.206 177.300 0.064 0.000 1.163 41 P CA 1.317 64.462 63.100 0.074 0.000 0.760 41 P CB 0.388 32.138 31.700 0.083 0.000 0.762 42 G N 2.408 111.245 108.800 0.061 0.000 2.417 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.233 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.233 42 G C 0.461 175.388 174.900 0.046 0.000 1.103 42 G CA 0.010 45.141 45.100 0.051 0.000 0.647 42 G HN 0.486 nan 8.290 nan 0.000 0.512 43 K N 1.589 122.018 120.400 0.050 0.000 2.136 43 K HA 0.530 4.850 4.320 0.000 0.000 0.237 43 K C 1.233 177.861 176.600 0.048 0.000 1.048 43 K CA 0.302 56.618 56.287 0.048 0.000 0.880 43 K CB -0.230 32.302 32.500 0.054 0.000 1.105 43 K HN 0.482 nan 8.250 nan 0.000 0.507 44 G N -0.204 108.625 108.800 0.049 0.000 2.543 44 G HA2 0.418 4.378 3.960 0.000 0.000 0.290 44 G HA3 0.418 4.378 3.960 0.000 0.000 0.290 44 G C -0.425 174.512 174.900 0.063 0.000 1.310 44 G CA -0.812 44.314 45.100 0.045 0.000 1.025 44 G HN 0.333 nan 8.290 nan 0.000 0.502 45 L N 0.720 121.978 121.223 0.058 0.000 2.361 45 L HA 0.262 4.602 4.340 0.000 0.000 0.278 45 L C 0.159 177.110 176.870 0.136 0.000 1.113 45 L CA 0.112 55.006 54.840 0.090 0.000 0.849 45 L CB 0.478 42.575 42.059 0.065 0.000 1.155 45 L HN 0.493 nan 8.230 nan 0.000 0.452 46 E N 2.407 122.702 120.200 0.160 0.000 2.183 46 E HA 0.185 4.535 4.350 0.000 0.000 0.271 46 E C -1.332 175.421 176.600 0.256 0.000 0.919 46 E CA -0.793 55.739 56.400 0.220 0.000 0.781 46 E CB 2.086 31.930 29.700 0.240 0.000 1.140 46 E HN 0.417 nan 8.360 nan 0.000 0.402 47 W N 4.502 125.873 121.300 0.119 0.000 2.316 47 W HA 0.303 4.963 4.660 0.000 0.000 0.311 47 W C -0.261 176.294 176.519 0.061 0.000 1.217 47 W CA -0.375 57.011 57.345 0.068 0.000 1.199 47 W CB 0.407 29.914 29.460 0.079 0.000 1.202 47 W HN 0.613 nan 8.180 nan 0.000 0.528 48 I N 4.517 124.661 120.570 -0.709 0.000 3.172 48 I HA 0.397 4.567 4.170 0.000 0.000 0.278 48 I C 1.299 176.710 176.117 -1.176 0.000 1.174 48 I CA 0.731 61.422 61.300 -1.014 0.000 1.445 48 I CB -0.194 37.302 38.000 -0.841 0.000 1.175 48 I HN 0.590 nan 8.210 nan 0.000 0.447 49 G N 1.510 109.552 108.800 -1.264 0.000 2.337 49 G HA2 0.382 4.342 3.960 0.000 0.000 0.298 49 G HA3 0.382 4.342 3.960 0.000 0.000 0.298 49 G C -1.713 173.358 174.900 0.285 0.000 1.335 49 G CA -0.616 44.075 45.100 -0.682 0.000 0.875 49 G HN 0.154 nan 8.290 nan 0.000 0.579 50 I N -1.740 119.094 120.570 0.441 0.000 2.769 50 I HA 0.905 5.075 4.170 0.000 0.000 0.298 50 I C -0.478 175.962 176.117 0.537 0.000 1.128 50 I CA -1.126 60.496 61.300 0.537 0.000 1.031 50 I CB 2.347 40.683 38.000 0.560 0.000 1.235 50 I HN 0.863 nan 8.210 nan 0.000 0.423 51 I N 3.779 124.660 120.570 0.518 0.000 4.020 51 I HA 0.600 4.770 4.170 0.000 0.000 0.256 51 I C -2.453 173.690 176.117 0.044 0.000 1.058 51 I CA -1.769 59.719 61.300 0.313 0.000 1.397 51 I CB 2.834 40.941 38.000 0.179 0.000 1.298 51 I HN 0.458 nan 8.210 nan 0.000 0.416 52 P HA 0.197 nan 4.420 nan 0.000 0.411 52 P C -0.031 177.137 177.300 -0.221 0.000 1.133 52 P CA 0.034 62.923 63.100 -0.352 0.000 1.549 52 P CB 0.850 32.035 31.700 -0.858 0.000 1.380 53 D N 0.934 121.177 120.400 -0.261 0.000 2.117 53 D HA -0.149 4.491 4.640 0.000 0.000 0.198 53 D C 0.662 176.893 176.300 -0.115 0.000 0.982 53 D CA 1.693 55.596 54.000 -0.162 0.000 0.828 53 D CB -0.052 40.643 40.800 -0.174 0.000 0.967 53 D HN 0.163 nan 8.370 nan 0.000 0.464 54 D N -2.547 117.766 120.400 -0.145 0.000 2.527 54 D HA 0.178 4.818 4.640 0.000 0.000 0.224 54 D C 0.014 176.271 176.300 -0.073 0.000 1.217 54 D CA -0.015 53.931 54.000 -0.089 0.000 0.819 54 D CB 0.180 40.931 40.800 -0.081 0.000 1.061 54 D HN -0.142 nan 8.370 nan 0.000 0.515 55 S N -0.167 115.476 115.700 -0.096 0.000 3.521 55 S HA -0.203 4.267 4.470 0.000 0.000 0.328 55 S C -0.363 174.224 174.600 -0.021 0.000 1.165 55 S CA 0.716 58.891 58.200 -0.041 0.000 0.941 55 S CB -1.645 61.569 63.200 0.023 0.000 0.951 55 S HN 0.532 nan 8.310 nan 0.000 0.539 56 D N 1.117 121.467 120.400 -0.082 0.000 2.424 56 D HA 0.595 5.235 4.640 0.000 0.000 0.244 56 D C 0.176 176.533 176.300 0.096 0.000 1.134 56 D CA 1.167 55.166 54.000 -0.002 0.000 0.881 56 D CB 0.715 41.517 40.800 0.004 0.000 1.191 56 D HN 0.539 nan 8.370 nan 0.000 0.445 57 A N 2.869 125.756 122.820 0.112 0.000 2.498 57 A HA 0.622 4.942 4.320 0.000 0.000 0.298 57 A C -1.306 176.280 177.584 0.003 0.000 1.075 57 A CA -0.690 51.452 52.037 0.175 0.000 0.714 57 A CB 1.465 20.565 19.000 0.166 0.000 1.299 57 A HN 0.636 nan 8.150 nan 0.000 0.407 58 H N 0.571 119.841 119.070 0.334 0.000 2.744 58 H HA 0.432 4.988 4.556 0.000 0.000 0.339 58 H C -1.711 173.771 175.328 0.256 0.000 1.004 58 H CA 0.066 56.340 56.048 0.378 0.000 1.257 58 H CB 1.297 31.290 29.762 0.384 0.000 1.552 58 H HN 0.614 nan 8.280 nan 0.000 0.522 59 Y N 0.461 120.866 120.300 0.175 0.000 2.457 59 Y HA 0.154 4.704 4.550 0.000 0.000 0.333 59 Y C 0.960 176.747 175.900 -0.187 0.000 1.119 59 Y CA -0.603 57.440 58.100 -0.094 0.000 1.143 59 Y CB 1.691 40.143 38.460 -0.014 0.000 1.230 59 Y HN 0.456 nan 8.280 nan 0.000 0.469 60 S N 3.100 118.583 115.700 -0.361 0.000 2.531 60 S HA 0.137 4.607 4.470 0.000 0.000 0.279 60 S C -1.774 172.921 174.600 0.158 0.000 1.305 60 S CA -1.130 57.010 58.200 -0.099 0.000 1.058 60 S CB 0.694 63.878 63.200 -0.028 0.000 0.899 60 S HN 0.468 nan 8.310 nan 0.000 0.493 61 P HA -0.103 nan 4.420 nan 0.000 0.218 61 P C 1.226 178.548 177.300 0.036 0.000 1.146 61 P CA 1.233 64.399 63.100 0.110 0.000 0.820 61 P CB 0.035 31.801 31.700 0.110 0.000 0.778 62 S N -2.055 113.642 115.700 -0.005 0.000 2.406 62 S HA -0.039 4.431 4.470 0.000 0.000 0.228 62 S C 1.270 175.638 174.600 -0.386 0.000 1.020 62 S CA 1.121 59.177 58.200 -0.239 0.000 0.965 62 S CB -0.752 62.198 63.200 -0.417 0.000 0.798 62 S HN 0.193 nan 8.310 nan 0.000 0.488 63 F N 0.939 120.894 119.950 0.008 0.000 2.717 63 F HA 0.295 4.822 4.527 0.000 0.000 0.295 63 F C 1.040 176.845 175.800 0.010 0.000 1.117 63 F CA -0.356 57.657 58.000 0.023 0.000 1.361 63 F CB 0.119 39.140 39.000 0.035 0.000 1.112 63 F HN 0.005 nan 8.300 nan 0.000 0.594 64 E N 1.269 121.547 120.200 0.130 0.000 2.498 64 E HA 0.129 4.479 4.350 0.000 0.000 0.252 64 E C 1.210 177.733 176.600 -0.129 0.000 1.025 64 E CA 1.104 57.439 56.400 -0.109 0.000 0.938 64 E CB 0.266 29.916 29.700 -0.082 0.000 0.947 64 E HN 0.580 nan 8.360 nan 0.000 0.478 65 G N 4.348 113.026 108.800 -0.203 0.000 2.234 65 G HA2 -0.345 3.615 3.960 0.000 0.000 0.235 65 G HA3 -0.345 3.615 3.960 0.000 0.000 0.235 65 G C 0.896 175.763 174.900 -0.056 0.000 0.997 65 G CA 0.549 45.575 45.100 -0.124 0.000 0.623 65 G HN 0.574 nan 8.290 nan 0.000 0.514 66 Q N -0.511 119.287 119.800 -0.004 0.000 2.349 66 Q HA 0.576 4.916 4.340 0.000 0.000 0.209 66 Q C 0.811 176.852 176.000 0.068 0.000 0.920 66 Q CA 1.154 56.978 55.803 0.037 0.000 0.901 66 Q CB 0.519 29.292 28.738 0.060 0.000 1.021 66 Q HN 0.697 nan 8.270 nan 0.000 0.519 67 V N -0.203 119.776 119.914 0.109 0.000 3.078 67 V HA 0.511 4.631 4.120 0.000 0.000 0.311 67 V C -1.365 174.815 176.094 0.144 0.000 1.138 67 V CA -0.472 61.883 62.300 0.092 0.000 1.007 67 V CB 2.585 34.462 31.823 0.091 0.000 1.045 67 V HN 0.104 nan 8.190 nan 0.000 0.432 68 T N 6.093 120.702 114.554 0.092 0.000 2.841 68 T HA 0.546 4.896 4.350 0.000 0.000 0.285 68 T C -0.450 174.308 174.700 0.097 0.000 0.991 68 T CA -0.298 61.904 62.100 0.169 0.000 0.966 68 T CB 1.258 70.165 68.868 0.064 0.000 0.962 68 T HN 0.599 nan 8.240 nan 0.000 0.438 69 M N 2.922 122.623 119.600 0.167 0.000 2.314 69 M HA 0.642 5.122 4.480 0.000 0.000 0.342 69 M C 0.118 176.502 176.300 0.141 0.000 1.171 69 M CA -0.325 54.993 55.300 0.031 0.000 1.098 69 M CB 1.493 34.041 32.600 -0.085 0.000 1.559 69 M HN 0.832 nan 8.290 nan 0.000 0.459 70 S N 1.163 116.982 115.700 0.199 0.000 2.597 70 S HA 0.729 5.199 4.470 0.000 0.000 0.274 70 S C -1.168 173.646 174.600 0.356 0.000 1.132 70 S CA -1.002 57.337 58.200 0.230 0.000 0.835 70 S CB 1.240 64.543 63.200 0.171 0.000 1.092 70 S HN 0.851 nan 8.310 nan 0.000 0.457 71 V N -1.181 118.927 119.914 0.324 0.000 3.078 71 V HA 0.866 4.986 4.120 0.000 0.000 0.311 71 V C -1.689 174.608 176.094 0.337 0.000 1.138 71 V CA -0.630 61.898 62.300 0.380 0.000 1.007 71 V CB 2.060 34.132 31.823 0.415 0.000 1.045 71 V HN 1.057 nan 8.190 nan 0.000 0.432 72 D N 1.621 122.209 120.400 0.314 0.000 2.464 72 D HA 0.400 5.040 4.640 0.000 0.000 0.243 72 D C 0.820 177.201 176.300 0.134 0.000 1.104 72 D CA -0.411 53.724 54.000 0.225 0.000 0.883 72 D CB 1.726 42.692 40.800 0.276 0.000 1.050 72 D HN 0.681 nan 8.370 nan 0.000 0.524 73 K N 0.750 121.244 120.400 0.157 0.000 2.044 73 K HA -0.194 4.127 4.320 0.000 0.000 0.210 73 K C 1.888 178.520 176.600 0.054 0.000 1.049 73 K CA 1.722 58.098 56.287 0.149 0.000 0.927 73 K CB -0.132 32.436 32.500 0.113 0.000 0.713 73 K HN 0.422 nan 8.250 nan 0.000 0.443 74 S N 1.356 117.077 115.700 0.035 0.000 2.462 74 S HA -0.136 4.334 4.470 0.000 0.000 0.243 74 S C 1.590 176.172 174.600 -0.031 0.000 1.003 74 S CA 1.342 59.545 58.200 0.005 0.000 0.970 74 S CB -0.714 62.493 63.200 0.013 0.000 0.762 74 S HN 0.520 nan 8.310 nan 0.000 0.510 75 I N -4.162 116.367 120.570 -0.068 0.000 4.026 75 I HA 0.441 4.611 4.170 0.000 0.000 0.324 75 I C -0.107 175.830 176.117 -0.300 0.000 1.474 75 I CA -0.574 60.647 61.300 -0.131 0.000 1.107 75 I CB -0.040 37.913 38.000 -0.078 0.000 1.345 75 I HN 0.033 nan 8.210 nan 0.000 0.531 76 S N 1.445 116.879 115.700 -0.443 0.000 3.524 76 S HA -0.149 4.321 4.470 0.000 0.000 0.377 76 S C 0.154 173.966 174.600 -1.313 0.000 0.949 76 S CA 1.244 58.757 58.200 -1.144 0.000 1.264 76 S CB -1.707 61.036 63.200 -0.761 0.000 0.918 76 S HN 0.771 nan 8.310 nan 0.000 0.517 77 T N 1.264 115.258 114.554 -0.933 0.000 2.921 77 T HA 0.695 5.045 4.350 0.000 0.000 0.297 77 T C -0.012 174.472 174.700 -0.360 0.000 1.013 77 T CA 0.002 61.724 62.100 -0.630 0.000 0.990 77 T CB 1.892 70.427 68.868 -0.556 0.000 1.023 77 T HN 0.603 nan 8.240 nan 0.000 0.447 78 A N 2.962 125.705 122.820 -0.128 0.000 2.303 78 A HA 0.869 5.189 4.320 0.000 0.000 0.317 78 A C -1.373 176.263 177.584 0.087 0.000 1.149 78 A CA -0.521 51.643 52.037 0.213 0.000 0.822 78 A CB 0.508 19.764 19.000 0.427 0.000 1.131 78 A HN 0.804 nan 8.150 nan 0.000 0.493 79 Y N -0.123 120.386 120.300 0.348 0.000 2.633 79 Y HA 0.718 5.268 4.550 0.000 0.000 0.339 79 Y C -0.528 175.269 175.900 -0.172 0.000 1.045 79 Y CA -1.022 57.156 58.100 0.130 0.000 1.098 79 Y CB 2.106 40.588 38.460 0.036 0.000 1.296 79 Y HN 0.568 nan 8.280 nan 0.000 0.494 80 L N 2.591 123.661 121.223 -0.254 0.000 2.516 80 L HA 0.440 4.780 4.340 0.000 0.000 0.267 80 L C -1.444 175.238 176.870 -0.313 0.000 0.957 80 L CA -0.522 53.975 54.840 -0.572 0.000 0.860 80 L CB 1.785 43.061 42.059 -1.305 0.000 1.265 80 L HN 0.765 nan 8.230 nan 0.000 0.403 81 Q N 4.927 124.606 119.800 -0.201 0.000 2.347 81 Q HA 0.862 5.203 4.340 0.000 0.000 0.271 81 Q C -1.883 174.053 176.000 -0.106 0.000 1.064 81 Q CA -0.964 54.754 55.803 -0.142 0.000 0.800 81 Q CB 2.888 31.566 28.738 -0.100 0.000 1.304 81 Q HN 0.642 nan 8.270 nan 0.000 0.438 82 L N 0.950 122.167 121.223 -0.011 0.000 2.518 82 L HA 0.501 4.841 4.340 0.000 0.000 0.257 82 L C -0.932 175.941 176.870 0.005 0.000 0.980 82 L CA -0.617 54.222 54.840 -0.002 0.000 0.837 82 L CB 2.962 45.017 42.059 -0.007 0.000 1.410 82 L HN 0.736 nan 8.230 nan 0.000 0.410 83 Q N -0.138 119.673 119.800 0.018 0.000 2.484 83 Q HA 0.550 4.890 4.340 0.000 0.000 0.285 83 Q C 0.331 176.348 176.000 0.027 0.000 1.097 83 Q CA -0.410 55.403 55.803 0.016 0.000 0.802 83 Q CB 2.475 31.222 28.738 0.015 0.000 1.444 83 Q HN 0.781 nan 8.270 nan 0.000 0.429 84 A N 0.466 123.296 122.820 0.016 0.000 1.972 84 A HA -0.166 4.155 4.320 0.000 0.000 0.219 84 A C 1.840 179.448 177.584 0.040 0.000 1.169 84 A CA 2.086 54.134 52.037 0.018 0.000 0.635 84 A CB -0.585 18.413 19.000 -0.002 0.000 0.810 84 A HN 0.722 nan 8.150 nan 0.000 0.446 85 S N -0.582 115.142 115.700 0.040 0.000 2.603 85 S HA -0.069 4.401 4.470 0.000 0.000 0.229 85 S C 0.815 175.478 174.600 0.105 0.000 0.972 85 S CA 0.989 59.222 58.200 0.054 0.000 0.935 85 S CB -0.231 62.986 63.200 0.028 0.000 0.769 85 S HN 0.511 nan 8.310 nan 0.000 0.536 86 D N 1.639 122.115 120.400 0.126 0.000 2.349 86 D HA 0.087 4.727 4.640 0.000 0.000 0.215 86 D C 0.085 176.543 176.300 0.264 0.000 1.016 86 D CA 0.332 54.462 54.000 0.216 0.000 0.870 86 D CB 0.020 40.915 40.800 0.158 0.000 0.917 86 D HN 0.340 nan 8.370 nan 0.000 0.524 87 T N 0.663 115.322 114.554 0.176 0.000 2.946 87 T HA 0.412 4.762 4.350 0.000 0.000 0.311 87 T C 0.670 175.490 174.700 0.199 0.000 1.063 87 T CA 0.481 62.686 62.100 0.175 0.000 1.139 87 T CB 1.172 70.107 68.868 0.112 0.000 0.994 87 T HN 0.299 nan 8.240 nan 0.000 0.547 88 G N 1.541 110.471 108.800 0.217 0.000 2.368 88 G HA2 0.247 4.207 3.960 0.000 0.000 0.302 88 G HA3 0.247 4.207 3.960 0.000 0.000 0.302 88 G C -1.591 173.394 174.900 0.142 0.000 1.329 88 G CA -1.033 44.142 45.100 0.125 0.000 0.935 88 G HN 0.677 nan 8.290 nan 0.000 0.590 89 K N 0.155 120.552 120.400 -0.005 0.000 2.240 89 K HA 0.584 4.904 4.320 0.000 0.000 0.271 89 K C -1.209 175.273 176.600 -0.197 0.000 1.018 89 K CA -0.578 55.680 56.287 -0.049 0.000 0.874 89 K CB 0.695 33.126 32.500 -0.114 0.000 1.098 89 K HN 0.402 nan 8.250 nan 0.000 0.458 90 Y N 3.587 123.820 120.300 -0.113 0.000 2.335 90 Y HA 0.300 4.850 4.550 0.000 0.000 0.339 90 Y C -0.385 175.500 175.900 -0.024 0.000 0.987 90 Y CA -0.461 57.661 58.100 0.037 0.000 1.140 90 Y CB 0.716 39.247 38.460 0.118 0.000 1.173 90 Y HN 0.396 nan 8.280 nan 0.000 0.486 91 F N 1.979 122.136 119.950 0.343 0.000 2.425 91 F HA 0.519 5.046 4.527 0.000 0.000 0.331 91 F C 0.014 175.861 175.800 0.079 0.000 1.085 91 F CA -0.803 57.365 58.000 0.280 0.000 1.028 91 F CB 1.212 40.455 39.000 0.405 0.000 1.177 91 F HN 0.406 nan 8.300 nan 0.000 0.487 92 c N 2.838 121.460 118.600 0.038 0.000 2.345 92 c HA 0.812 5.382 4.570 0.000 0.000 0.323 92 c C -0.301 173.566 174.090 -0.372 0.000 1.276 92 c CA -0.063 55.907 56.329 -0.599 0.000 1.543 92 c CB 0.218 42.316 42.510 -0.687 0.000 2.211 92 c HN 0.901 nan 8.230 nan 0.000 0.493 93 T N 3.891 118.103 114.554 -0.571 0.000 2.900 93 T HA 0.701 5.051 4.350 0.000 0.000 0.303 93 T C -0.992 173.540 174.700 -0.280 0.000 1.142 93 T CA -0.594 61.141 62.100 -0.607 0.000 1.007 93 T CB 1.150 69.092 68.868 -1.544 0.000 1.156 93 T HN 0.971 nan 8.240 nan 0.000 0.490 94 R N 3.076 123.480 120.500 -0.160 0.000 2.346 94 R HA 0.736 5.076 4.340 0.000 0.000 0.311 94 R C -1.031 175.264 176.300 -0.008 0.000 0.983 94 R CA -0.857 55.215 56.100 -0.047 0.000 0.880 94 R CB 0.744 30.955 30.300 -0.147 0.000 1.100 94 R HN 0.417 nan 8.270 nan 0.000 0.453 95 L N 4.390 125.586 121.223 -0.045 0.000 2.278 95 L HA 0.320 4.661 4.340 0.000 0.000 0.287 95 L C -1.296 175.450 176.870 -0.207 0.000 1.072 95 L CA -0.348 54.280 54.840 -0.353 0.000 0.819 95 L CB 0.108 41.896 42.059 -0.450 0.000 1.176 95 L HN 0.718 nan 8.230 nan 0.000 0.435 96 Y N 5.010 125.122 120.300 -0.312 0.000 2.308 96 Y HA 0.473 5.023 4.550 0.000 0.000 0.329 96 Y C -0.593 175.095 175.900 -0.353 0.000 1.111 96 Y CA -0.583 57.296 58.100 -0.370 0.000 1.179 96 Y CB 1.441 39.590 38.460 -0.520 0.000 1.201 96 Y HN 0.642 nan 8.280 nan 0.000 0.483 97 L N 7.222 128.049 121.223 -0.660 0.000 2.255 97 L HA 0.428 4.768 4.340 0.000 0.000 0.289 97 L C -1.786 174.941 176.870 -0.237 0.000 1.046 97 L CA -0.208 54.442 54.840 -0.317 0.000 0.816 97 L CB -0.550 41.335 42.059 -0.289 0.000 1.197 97 L HN 0.456 nan 8.230 nan 0.000 0.427 98 F N 4.080 124.099 119.950 0.116 0.000 2.368 98 F HA 0.309 4.836 4.527 0.000 0.000 0.362 98 F C 1.179 177.011 175.800 0.054 0.000 1.137 98 F CA -0.173 57.922 58.000 0.158 0.000 1.161 98 F CB 0.654 39.714 39.000 0.100 0.000 1.265 98 F HN 0.572 nan 8.300 nan 0.000 0.530 99 E N 2.886 123.183 120.200 0.162 0.000 2.320 99 E HA 0.065 4.416 4.350 0.000 0.000 0.189 99 E C -0.464 176.195 176.600 0.097 0.000 1.100 99 E CA -0.243 56.211 56.400 0.091 0.000 1.009 99 E CB -0.009 29.712 29.700 0.035 0.000 1.145 99 E HN 0.384 nan 8.360 nan 0.000 0.454 100 F N 2.055 122.066 119.950 0.101 0.000 2.512 100 F HA -0.014 4.513 4.527 0.000 0.000 0.350 100 F C 1.605 177.498 175.800 0.155 0.000 1.212 100 F CA -0.170 57.825 58.000 -0.008 0.000 1.099 100 F CB 0.261 39.139 39.000 -0.203 0.000 1.238 100 F HN 0.116 nan 8.300 nan 0.000 0.600 101 D N 2.261 122.787 120.400 0.210 0.000 2.240 101 D HA -0.062 4.578 4.640 0.000 0.000 0.206 101 D C 0.438 176.875 176.300 0.227 0.000 0.963 101 D CA 0.644 54.769 54.000 0.209 0.000 0.863 101 D CB 0.462 41.287 40.800 0.042 0.000 0.973 101 D HN 0.236 nan 8.370 nan 0.000 0.501 102 L N 0.793 122.075 121.223 0.099 0.000 2.322 102 L HA 0.388 4.729 4.340 0.000 0.000 0.281 102 L C -1.542 175.345 176.870 0.028 0.000 1.014 102 L CA -0.401 54.503 54.840 0.107 0.000 0.815 102 L CB 1.413 43.468 42.059 -0.005 0.000 1.247 102 L HN 0.027 nan 8.230 nan 0.000 0.421 103 W N 2.679 124.006 121.300 0.046 0.000 2.936 103 W HA 0.666 5.326 4.660 0.000 0.000 0.338 103 W C 0.517 177.095 176.519 0.098 0.000 1.121 103 W CA -0.444 56.932 57.345 0.051 0.000 1.209 103 W CB 1.706 31.161 29.460 -0.009 0.000 1.420 103 W HN 0.680 nan 8.180 nan 0.000 0.516 104 G N 1.027 110.046 108.800 0.366 0.000 2.588 104 G HA2 0.268 4.228 3.960 0.000 0.000 0.281 104 G HA3 0.268 4.228 3.960 0.000 0.000 0.281 104 G C 0.593 175.730 174.900 0.396 0.000 1.236 104 G CA -0.365 44.904 45.100 0.282 0.000 0.969 104 G HN 0.508 nan 8.290 nan 0.000 0.504 105 Q N -0.394 119.559 119.800 0.255 0.000 2.432 105 Q HA 0.237 4.577 4.340 0.000 0.000 0.205 105 Q C 0.843 176.927 176.000 0.141 0.000 0.945 105 Q CA 0.925 56.873 55.803 0.242 0.000 0.924 105 Q CB -0.258 28.561 28.738 0.136 0.000 1.016 105 Q HN 1.805 nan 8.270 nan 0.000 0.503 106 G N 0.388 109.179 108.800 -0.015 0.000 2.719 106 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 106 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 106 G C -0.912 173.885 174.900 -0.172 0.000 1.201 106 G CA -0.248 44.580 45.100 -0.453 0.000 0.768 106 G HN 0.176 nan 8.290 nan 0.000 0.629 107 T N 2.803 117.302 114.554 -0.091 0.000 2.842 107 T HA 0.501 4.851 4.350 0.000 0.000 0.308 107 T C 0.506 175.241 174.700 0.059 0.000 1.041 107 T CA -0.303 61.811 62.100 0.023 0.000 0.964 107 T CB 1.229 70.150 68.868 0.088 0.000 0.972 107 T HN 0.820 nan 8.240 nan 0.000 0.460 108 M N 5.385 125.008 119.600 0.039 0.000 2.217 108 M HA 0.352 4.832 4.480 0.000 0.000 0.352 108 M C -1.161 175.204 176.300 0.108 0.000 1.376 108 M CA -0.389 54.959 55.300 0.079 0.000 1.107 108 M CB -0.183 32.454 32.600 0.061 0.000 1.723 108 M HN 0.375 nan 8.290 nan 0.000 0.461 109 I N 6.975 127.642 120.570 0.162 0.000 2.439 109 I HA 0.319 4.489 4.170 0.000 0.000 0.285 109 I C -1.403 174.801 176.117 0.145 0.000 1.021 109 I CA -0.772 60.603 61.300 0.125 0.000 1.091 109 I CB 1.281 39.322 38.000 0.069 0.000 1.242 109 I HN 0.615 nan 8.210 nan 0.000 0.439 110 L N 8.782 130.083 121.223 0.129 0.000 2.280 110 L HA 0.519 4.859 4.340 0.000 0.000 0.287 110 L C -0.725 176.214 176.870 0.114 0.000 1.023 110 L CA -0.372 54.554 54.840 0.143 0.000 0.819 110 L CB 1.491 43.671 42.059 0.200 0.000 1.212 110 L HN 0.258 nan 8.230 nan 0.000 0.420 111 V N 4.748 124.713 119.914 0.084 0.000 2.333 111 V HA 0.716 4.836 4.120 0.000 0.000 0.274 111 V C 0.159 176.262 176.094 0.016 0.000 1.028 111 V CA -0.109 62.220 62.300 0.049 0.000 0.851 111 V CB 0.701 32.550 31.823 0.042 0.000 1.000 111 V HN 0.881 nan 8.190 nan 0.000 0.456 112 S N 2.724 118.418 115.700 -0.011 0.000 2.570 112 S HA 0.419 4.889 4.470 0.000 0.000 0.270 112 S C 0.881 175.407 174.600 -0.123 0.000 1.149 112 S CA 0.147 58.290 58.200 -0.095 0.000 0.837 112 S CB 2.221 65.314 63.200 -0.179 0.000 1.124 112 S HN 0.858 nan 8.310 nan 0.000 0.465 113 S N 1.658 117.260 115.700 -0.163 0.000 2.501 113 S HA 0.268 4.738 4.470 0.000 0.000 0.220 113 S C 1.138 175.613 174.600 -0.208 0.000 0.997 113 S CA 0.294 58.409 58.200 -0.142 0.000 0.919 113 S CB -0.784 62.346 63.200 -0.116 0.000 0.778 113 S HN 1.138 nan 8.310 nan 0.000 0.523 114 G N 1.906 110.468 108.800 -0.397 0.000 2.559 114 G HA2 0.405 4.365 3.960 0.000 0.000 0.235 114 G HA3 0.405 4.365 3.960 0.000 0.000 0.235 114 G C -0.146 174.533 174.900 -0.369 0.000 1.266 114 G CA 0.402 45.153 45.100 -0.581 0.000 0.847 114 G HN 0.593 nan 8.290 nan 0.000 0.583 115 T N -1.979 112.496 114.554 -0.131 0.000 2.900 115 T HA 0.502 4.852 4.350 0.000 0.000 0.295 115 T C 0.014 174.903 174.700 0.315 0.000 1.044 115 T CA -0.717 61.461 62.100 0.129 0.000 0.995 115 T CB 1.537 70.447 68.868 0.070 0.000 1.072 115 T HN 0.445 nan 8.240 nan 0.000 0.473 116 T N 3.844 118.629 114.554 0.385 0.000 2.750 116 T HA 0.161 4.512 4.350 0.000 0.000 0.277 116 T C -0.118 174.747 174.700 0.274 0.000 0.996 116 T CA 0.520 62.835 62.100 0.358 0.000 1.195 116 T CB -0.433 68.573 68.868 0.229 0.000 0.963 116 T HN 0.558 nan 8.240 nan 0.000 0.516 117 K N 1.528 122.110 120.400 0.303 0.000 2.502 117 K HA 0.576 4.896 4.320 0.000 0.000 0.257 117 K C 0.356 177.024 176.600 0.113 0.000 0.938 117 K CA -1.049 55.350 56.287 0.187 0.000 0.819 117 K CB 2.206 34.786 32.500 0.133 0.000 1.333 117 K HN 0.589 nan 8.250 nan 0.000 0.434 118 G N 1.701 110.549 108.800 0.080 0.000 2.537 118 G HA2 0.436 4.396 3.960 0.000 0.000 0.273 118 G HA3 0.436 4.396 3.960 0.000 0.000 0.273 118 G C -2.421 172.438 174.900 -0.068 0.000 1.189 118 G CA -0.909 44.184 45.100 -0.012 0.000 0.881 118 G HN 0.315 nan 8.290 nan 0.000 0.535 119 P HA 0.365 nan 4.420 nan 0.000 0.285 119 P C -0.669 176.572 177.300 -0.098 0.000 1.280 119 P CA -0.537 62.538 63.100 -0.042 0.000 0.862 119 P CB 2.018 33.705 31.700 -0.022 0.000 1.153 120 S N 0.063 115.684 115.700 -0.131 0.000 2.525 120 S HA 0.382 4.852 4.470 0.000 0.000 0.278 120 S C -0.067 174.236 174.600 -0.496 0.000 1.234 120 S CA -0.510 57.490 58.200 -0.332 0.000 1.058 120 S CB 0.495 63.477 63.200 -0.362 0.000 0.983 120 S HN 0.187 nan 8.310 nan 0.000 0.495 121 V N 4.664 124.244 119.914 -0.557 0.000 2.417 121 V HA 0.526 4.646 4.120 0.000 0.000 0.291 121 V C -1.050 174.730 176.094 -0.524 0.000 1.024 121 V CA -0.582 61.466 62.300 -0.420 0.000 0.861 121 V CB 0.644 32.334 31.823 -0.221 0.000 0.985 121 V HN 0.714 nan 8.190 nan 0.000 0.436 122 F N 6.061 126.029 119.950 0.031 0.000 2.495 122 F HA 0.611 5.138 4.527 0.000 0.000 0.327 122 F C -2.106 173.728 175.800 0.056 0.000 1.103 122 F CA -2.877 55.146 58.000 0.038 0.000 0.949 122 F CB 2.051 41.073 39.000 0.036 0.000 1.142 122 F HN 0.286 nan 8.300 nan 0.000 0.457 123 P HA 0.211 nan 4.420 nan 0.000 0.275 123 P C -0.738 176.669 177.300 0.179 0.000 1.227 123 P CA -0.141 63.079 63.100 0.200 0.000 0.781 123 P CB 1.413 33.216 31.700 0.171 0.000 0.906 124 L N 2.186 123.511 121.223 0.171 0.000 2.603 124 L HA 0.372 4.712 4.340 0.000 0.000 0.242 124 L C 0.975 177.896 176.870 0.086 0.000 1.169 124 L CA -0.895 54.013 54.840 0.114 0.000 1.029 124 L CB 0.294 42.418 42.059 0.108 0.000 1.361 124 L HN 0.391 nan 8.230 nan 0.000 0.439 125 A N 3.380 126.249 122.820 0.080 0.000 2.587 125 A HA 0.231 4.551 4.320 0.000 0.000 0.233 125 A C -1.984 175.617 177.584 0.028 0.000 1.049 125 A CA -0.396 51.679 52.037 0.063 0.000 0.754 125 A CB -0.492 18.545 19.000 0.061 0.000 0.977 125 A HN 0.346 nan 8.150 nan 0.000 0.509 126 P HA 0.419 nan 4.420 nan 0.000 0.276 126 P C -0.427 176.874 177.300 0.001 0.000 1.244 126 P CA -0.154 62.938 63.100 -0.013 0.000 0.801 126 P CB 1.409 33.088 31.700 -0.035 0.000 1.006 127 S N -0.333 115.363 115.700 -0.007 0.000 2.727 127 S HA 0.202 4.672 4.470 0.000 0.000 0.278 127 S C 0.984 175.580 174.600 -0.005 0.000 1.186 127 S CA -0.291 57.909 58.200 -0.001 0.000 0.836 127 S CB 0.694 63.894 63.200 -0.000 0.000 1.186 127 S HN 0.533 nan 8.310 nan 0.000 0.499 128 S N 0.364 116.063 115.700 -0.002 0.000 2.547 128 S HA 0.014 4.484 4.470 0.000 0.000 0.235 128 S C 1.111 175.707 174.600 -0.007 0.000 0.980 128 S CA 0.690 58.888 58.200 -0.004 0.000 0.941 128 S CB -0.215 62.984 63.200 -0.001 0.000 0.763 128 S HN 0.440 nan 8.310 nan 0.000 0.532 129 K N 1.163 121.557 120.400 -0.009 0.000 2.323 129 K HA 0.294 4.614 4.320 0.000 0.000 0.197 129 K C 1.102 177.692 176.600 -0.016 0.000 1.043 129 K CA 0.437 56.717 56.287 -0.012 0.000 0.997 129 K CB 0.066 32.559 32.500 -0.012 0.000 0.807 129 K HN 0.373 nan 8.250 nan 0.000 0.497 130 S N 0.819 116.508 115.700 -0.019 0.000 2.554 130 S HA 0.019 4.489 4.470 0.000 0.000 0.226 130 S C 0.360 174.942 174.600 -0.029 0.000 0.980 130 S CA -0.252 57.931 58.200 -0.027 0.000 0.939 130 S CB 0.582 63.762 63.200 -0.033 0.000 0.832 130 S HN 0.317 nan 8.310 nan 0.000 0.486 131 T N -0.469 114.072 114.554 -0.021 0.000 2.743 131 T HA 0.613 4.963 4.350 0.000 0.000 0.292 131 T C 0.414 175.105 174.700 -0.015 0.000 0.972 131 T CA -0.504 61.584 62.100 -0.019 0.000 0.967 131 T CB 1.862 70.722 68.868 -0.012 0.000 0.926 131 T HN -0.031 nan 8.240 nan 0.000 0.459 132 S N 2.624 118.314 115.700 -0.016 0.000 3.464 132 S HA 0.569 5.039 4.470 0.000 0.000 0.176 132 S C 1.302 175.897 174.600 -0.009 0.000 0.824 132 S CA 0.084 58.278 58.200 -0.012 0.000 1.290 132 S CB -0.410 62.783 63.200 -0.012 0.000 0.644 132 S HN 1.043 nan 8.310 nan 0.000 0.659 133 G N -0.552 108.243 108.800 -0.008 0.000 3.727 133 G HA2 0.481 4.441 3.960 0.000 0.000 0.301 133 G HA3 0.481 4.441 3.960 0.000 0.000 0.301 133 G C 0.773 175.669 174.900 -0.006 0.000 1.128 133 G CA 0.095 45.192 45.100 -0.006 0.000 1.545 133 G HN 1.460 nan 8.290 nan 0.000 0.555 134 G N 1.046 109.842 108.800 -0.006 0.000 2.179 134 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 134 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 134 G C 0.579 175.472 174.900 -0.011 0.000 0.977 134 G CA 0.815 45.912 45.100 -0.005 0.000 0.641 134 G HN 1.643 nan 8.290 nan 0.000 0.533 135 T N -1.947 112.596 114.554 -0.017 0.000 2.829 135 T HA 0.879 5.229 4.350 0.000 0.000 0.280 135 T C -0.210 174.465 174.700 -0.040 0.000 0.999 135 T CA 0.396 62.478 62.100 -0.031 0.000 0.983 135 T CB 2.393 71.242 68.868 -0.032 0.000 0.968 135 T HN 1.731 nan 8.240 nan 0.000 0.446 136 A N 1.960 124.743 122.820 -0.063 0.000 2.350 136 A HA 0.912 5.232 4.320 0.000 0.000 0.324 136 A C -0.049 177.464 177.584 -0.118 0.000 1.118 136 A CA -0.985 51.008 52.037 -0.074 0.000 0.783 136 A CB 1.152 20.113 19.000 -0.065 0.000 1.236 136 A HN 1.486 nan 8.150 nan 0.000 0.457 137 A N 1.698 124.458 122.820 -0.102 0.000 2.288 137 A HA 0.704 5.024 4.320 0.000 0.000 0.320 137 A C -0.582 176.925 177.584 -0.127 0.000 1.217 137 A CA -0.403 51.562 52.037 -0.121 0.000 0.840 137 A CB 0.072 19.029 19.000 -0.072 0.000 1.179 137 A HN 1.786 nan 8.150 nan 0.000 0.504 138 L N 0.479 121.584 121.223 -0.197 0.000 2.350 138 L HA 1.091 5.431 4.340 0.000 0.000 0.260 138 L C 0.090 176.883 176.870 -0.128 0.000 1.015 138 L CA -0.226 54.524 54.840 -0.150 0.000 0.821 138 L CB 1.564 43.500 42.059 -0.204 0.000 1.370 138 L HN 0.950 nan 8.230 nan 0.000 0.416 139 G N -1.095 107.748 108.800 0.071 0.000 2.634 139 G HA2 0.620 4.580 3.960 0.000 0.000 0.309 139 G HA3 0.620 4.580 3.960 0.000 0.000 0.309 139 G C -1.926 173.242 174.900 0.448 0.000 1.299 139 G CA -0.507 44.769 45.100 0.292 0.000 0.798 139 G HN 0.806 nan 8.290 nan 0.000 0.490 140 c N -0.705 118.147 118.600 0.420 0.000 2.698 140 c HA 0.716 5.286 4.570 0.000 0.000 0.309 140 c C -0.715 173.484 174.090 0.182 0.000 1.186 140 c CA -0.510 55.963 56.329 0.239 0.000 1.474 140 c CB 0.965 43.513 42.510 0.065 0.000 2.020 140 c HN 0.748 nan 8.230 nan 0.000 0.474 141 L N 4.168 125.493 121.223 0.171 0.000 2.276 141 L HA 0.643 4.983 4.340 0.000 0.000 0.286 141 L C -0.594 176.357 176.870 0.135 0.000 1.024 141 L CA 0.135 55.085 54.840 0.183 0.000 0.826 141 L CB 1.116 43.331 42.059 0.260 0.000 1.211 141 L HN 0.522 nan 8.230 nan 0.000 0.422 142 V N 5.614 125.601 119.914 0.123 0.000 2.304 142 V HA 0.363 4.483 4.120 0.000 0.000 0.262 142 V C 0.248 176.462 176.094 0.200 0.000 1.061 142 V CA -0.572 61.781 62.300 0.089 0.000 0.872 142 V CB 0.498 32.353 31.823 0.053 0.000 1.077 142 V HN 0.708 nan 8.190 nan 0.000 0.480 143 K N 2.899 123.390 120.400 0.151 0.000 2.118 143 K HA 0.367 4.687 4.320 0.000 0.000 0.254 143 K C -0.337 176.361 176.600 0.163 0.000 0.961 143 K CA -0.581 55.819 56.287 0.188 0.000 0.876 143 K CB 0.879 33.523 32.500 0.241 0.000 1.077 143 K HN 0.652 nan 8.250 nan 0.000 0.440 144 D N 2.266 122.734 120.400 0.114 0.000 2.904 144 D HA -0.239 4.401 4.640 0.000 0.000 0.231 144 D C -1.039 175.323 176.300 0.103 0.000 1.185 144 D CA 1.239 55.276 54.000 0.061 0.000 0.783 144 D CB -1.301 39.534 40.800 0.060 0.000 0.961 144 D HN 0.478 nan 8.370 nan 0.000 0.409 145 Y N -1.196 119.145 120.300 0.068 0.000 2.630 145 Y HA 0.817 5.367 4.550 0.000 0.000 0.337 145 Y C -0.903 175.159 175.900 0.270 0.000 1.051 145 Y CA -1.889 56.204 58.100 -0.011 0.000 1.121 145 Y CB 1.620 39.913 38.460 -0.279 0.000 1.299 145 Y HN -0.009 nan 8.280 nan 0.000 0.498 146 F N 2.859 122.975 119.950 0.277 0.000 2.662 146 F HA 0.513 5.040 4.527 0.000 0.000 0.319 146 F C -3.104 172.947 175.800 0.420 0.000 1.079 146 F CA -1.526 56.688 58.000 0.356 0.000 1.062 146 F CB 1.842 40.931 39.000 0.147 0.000 1.299 146 F HN 0.483 nan 8.300 nan 0.000 0.487 147 P HA 0.291 nan 4.420 nan 0.000 0.348 147 P C -0.908 176.470 177.300 0.131 0.000 1.286 147 P CA -0.082 62.711 63.100 -0.513 0.000 0.781 147 P CB 1.186 32.354 31.700 -0.886 0.000 1.688 148 E N 0.155 120.319 120.200 -0.060 0.000 2.374 148 E HA 0.330 4.680 4.350 0.000 0.000 0.260 148 E C -1.761 174.813 176.600 -0.044 0.000 1.101 148 E CA -1.021 55.361 56.400 -0.030 0.000 0.907 148 E CB -0.175 29.416 29.700 -0.182 0.000 1.014 148 E HN 0.435 nan 8.360 nan 0.000 0.427 149 P HA 0.412 nan 4.420 nan 0.000 0.293 149 P C -1.200 176.050 177.300 -0.083 0.000 1.303 149 P CA -0.700 62.371 63.100 -0.048 0.000 0.972 149 P CB 1.794 33.454 31.700 -0.066 0.000 1.377 150 V N -2.839 116.977 119.914 -0.164 0.000 2.789 150 V HA 0.834 4.954 4.120 0.000 0.000 0.311 150 V C -0.316 175.692 176.094 -0.143 0.000 1.073 150 V CA -0.578 61.590 62.300 -0.220 0.000 0.921 150 V CB 1.195 32.706 31.823 -0.520 0.000 1.009 150 V HN 0.809 nan 8.190 nan 0.000 0.426 151 T N 1.017 115.501 114.554 -0.117 0.000 2.918 151 T HA 0.873 5.223 4.350 0.000 0.000 0.286 151 T C -0.613 174.026 174.700 -0.101 0.000 1.026 151 T CA -0.787 61.263 62.100 -0.084 0.000 1.031 151 T CB 1.757 70.584 68.868 -0.069 0.000 1.046 151 T HN 1.104 nan 8.240 nan 0.000 0.479 152 V N 2.080 121.945 119.914 -0.082 0.000 2.733 152 V HA 0.762 4.882 4.120 0.000 0.000 0.306 152 V C -0.211 175.811 176.094 -0.119 0.000 1.084 152 V CA -0.743 61.472 62.300 -0.143 0.000 0.905 152 V CB 1.956 33.699 31.823 -0.133 0.000 1.010 152 V HN 1.358 nan 8.190 nan 0.000 0.424 153 S N 2.362 117.935 115.700 -0.211 0.000 2.697 153 S HA 0.860 5.330 4.470 0.000 0.000 0.289 153 S C -1.852 172.590 174.600 -0.264 0.000 1.149 153 S CA -0.827 57.320 58.200 -0.088 0.000 0.850 153 S CB 2.062 65.248 63.200 -0.023 0.000 1.151 153 S HN 0.528 nan 8.310 nan 0.000 0.491 154 W N 0.671 121.998 121.300 0.044 0.000 2.785 154 W HA 0.562 5.222 4.660 0.000 0.000 0.333 154 W C -0.313 176.247 176.519 0.067 0.000 1.062 154 W CA -0.309 57.078 57.345 0.070 0.000 1.233 154 W CB 0.912 30.428 29.460 0.094 0.000 1.413 154 W HN 0.814 nan 8.180 nan 0.000 0.489 155 N N 1.941 120.810 118.700 0.283 0.000 2.705 155 N HA -0.233 4.507 4.740 0.000 0.000 0.255 155 N C 0.134 175.704 175.510 0.101 0.000 1.008 155 N CA 1.612 54.764 53.050 0.171 0.000 0.742 155 N CB -1.666 36.930 38.487 0.183 0.000 0.906 155 N HN 0.575 nan 8.380 nan 0.000 0.541 156 S N -2.465 113.270 115.700 0.059 0.000 3.533 156 S HA -0.160 4.310 4.470 0.000 0.000 0.347 156 S C 1.347 175.972 174.600 0.042 0.000 1.101 156 S CA 1.936 60.155 58.200 0.030 0.000 1.009 156 S CB -1.553 61.659 63.200 0.020 0.000 0.916 156 S HN 1.660 nan 8.310 nan 0.000 0.496 157 G N -0.715 108.127 108.800 0.070 0.000 2.176 157 G HA2 -0.121 3.839 3.960 0.000 0.000 0.253 157 G HA3 -0.121 3.839 3.960 0.000 0.000 0.253 157 G C 0.751 175.698 174.900 0.078 0.000 0.979 157 G CA 0.837 45.979 45.100 0.071 0.000 0.641 157 G HN 1.647 nan 8.290 nan 0.000 0.530 158 A N -1.058 121.815 122.820 0.089 0.000 2.021 158 A HA 0.623 4.943 4.320 0.000 0.000 0.216 158 A C 1.096 178.739 177.584 0.098 0.000 1.163 158 A CA 1.525 53.609 52.037 0.078 0.000 0.676 158 A CB 0.142 19.182 19.000 0.066 0.000 0.818 158 A HN 1.230 nan 8.150 nan 0.000 0.453 159 L N 1.033 122.345 121.223 0.149 0.000 2.276 159 L HA 0.482 4.822 4.340 0.000 0.000 0.286 159 L C 0.849 177.807 176.870 0.147 0.000 1.024 159 L CA 0.803 55.736 54.840 0.155 0.000 0.826 159 L CB 1.424 43.619 42.059 0.227 0.000 1.211 159 L HN 0.309 nan 8.230 nan 0.000 0.422 160 T N -1.269 113.335 114.554 0.083 0.000 3.115 160 T HA 0.208 4.558 4.350 0.000 0.000 0.256 160 T C 0.774 175.487 174.700 0.022 0.000 0.970 160 T CA 0.063 62.203 62.100 0.067 0.000 1.010 160 T CB -0.178 68.721 68.868 0.052 0.000 1.151 160 T HN 0.406 nan 8.240 nan 0.000 0.479 161 S N 1.289 116.994 115.700 0.008 0.000 2.558 161 S HA 0.432 4.902 4.470 0.000 0.000 0.288 161 S C 1.579 176.156 174.600 -0.038 0.000 1.318 161 S CA 0.649 58.841 58.200 -0.012 0.000 1.056 161 S CB 0.041 63.236 63.200 -0.007 0.000 0.853 161 S HN 1.188 nan 8.310 nan 0.000 0.505 162 G N 1.496 110.272 108.800 -0.040 0.000 2.166 162 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 162 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 162 G C 0.088 174.948 174.900 -0.066 0.000 0.986 162 G CA 0.208 45.276 45.100 -0.053 0.000 0.683 162 G HN 0.702 nan 8.290 nan 0.000 0.527 163 V N 1.411 121.297 119.914 -0.048 0.000 2.432 163 V HA 0.549 4.669 4.120 0.000 0.000 0.275 163 V C 0.227 176.359 176.094 0.064 0.000 1.043 163 V CA -0.628 61.664 62.300 -0.013 0.000 0.925 163 V CB 1.604 33.465 31.823 0.063 0.000 0.985 163 V HN 0.419 nan 8.190 nan 0.000 0.466 164 H N 2.989 122.075 119.070 0.026 0.000 3.092 164 H HA 0.382 4.938 4.556 0.000 0.000 0.308 164 H C -0.621 174.725 175.328 0.029 0.000 1.047 164 H CA -0.503 55.513 56.048 -0.053 0.000 1.466 164 H CB 1.377 31.060 29.762 -0.132 0.000 1.597 164 H HN 0.604 nan 8.280 nan 0.000 0.512 165 T N 6.598 121.336 114.554 0.307 0.000 2.728 165 T HA 0.235 4.585 4.350 0.000 0.000 0.296 165 T C 0.162 175.010 174.700 0.246 0.000 0.940 165 T CA -0.254 62.034 62.100 0.314 0.000 1.013 165 T CB -0.283 68.706 68.868 0.201 0.000 0.912 165 T HN 0.209 nan 8.240 nan 0.000 0.484 166 F N 4.011 124.090 119.950 0.215 0.000 2.399 166 F HA 0.381 4.908 4.527 0.000 0.000 0.342 166 F C -1.673 174.206 175.800 0.130 0.000 1.106 166 F CA -2.497 55.593 58.000 0.151 0.000 1.196 166 F CB -0.022 38.998 39.000 0.033 0.000 1.163 166 F HN 0.338 nan 8.300 nan 0.000 0.547 167 P HA 0.156 nan 4.420 nan 0.000 0.269 167 P C -0.720 176.704 177.300 0.206 0.000 1.209 167 P CA -0.111 63.099 63.100 0.183 0.000 0.776 167 P CB 0.543 32.328 31.700 0.142 0.000 0.876 168 A N 2.522 125.450 122.820 0.180 0.000 2.327 168 A HA 0.451 4.771 4.320 0.000 0.000 0.255 168 A C -0.018 177.688 177.584 0.203 0.000 1.099 168 A CA -0.210 51.949 52.037 0.202 0.000 0.801 168 A CB -0.025 19.101 19.000 0.209 0.000 1.062 168 A HN 0.453 nan 8.150 nan 0.000 0.496 169 V N -1.160 118.876 119.914 0.203 0.000 2.555 169 V HA 0.649 4.769 4.120 0.000 0.000 0.302 169 V C -0.481 175.724 176.094 0.185 0.000 1.038 169 V CA -0.938 61.462 62.300 0.168 0.000 0.887 169 V CB 1.199 33.079 31.823 0.094 0.000 0.991 169 V HN 0.815 nan 8.190 nan 0.000 0.434 170 L N 4.960 126.258 121.223 0.124 0.000 2.268 170 L HA 0.481 4.821 4.340 0.000 0.000 0.289 170 L C 0.462 177.266 176.870 -0.110 0.000 1.064 170 L CA 0.234 54.997 54.840 -0.128 0.000 0.824 170 L CB 0.551 42.512 42.059 -0.163 0.000 1.202 170 L HN 0.905 nan 8.230 nan 0.000 0.433 171 Q N 1.946 121.665 119.800 -0.136 0.000 2.492 171 Q HA 0.098 4.438 4.340 0.000 0.000 0.238 171 Q C 1.332 177.269 176.000 -0.105 0.000 1.045 171 Q CA 0.517 56.265 55.803 -0.091 0.000 0.934 171 Q CB 0.475 29.164 28.738 -0.082 0.000 1.276 171 Q HN 0.820 nan 8.270 nan 0.000 0.521 172 S N -0.487 115.170 115.700 -0.071 0.000 2.469 172 S HA -0.171 4.299 4.470 0.000 0.000 0.238 172 S C 1.689 176.236 174.600 -0.088 0.000 0.998 172 S CA 1.234 59.394 58.200 -0.067 0.000 0.957 172 S CB -0.296 62.877 63.200 -0.045 0.000 0.764 172 S HN 0.667 nan 8.310 nan 0.000 0.514 173 S N 0.250 115.889 115.700 -0.101 0.000 2.527 173 S HA 0.426 4.896 4.470 0.000 0.000 0.222 173 S C 1.728 176.222 174.600 -0.177 0.000 0.985 173 S CA 0.558 58.689 58.200 -0.115 0.000 0.921 173 S CB -0.577 62.567 63.200 -0.094 0.000 0.772 173 S HN 1.396 nan 8.310 nan 0.000 0.529 174 G N 0.651 109.319 108.800 -0.220 0.000 2.213 174 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 174 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 174 G C -0.042 174.592 174.900 -0.443 0.000 0.991 174 G CA 0.156 45.054 45.100 -0.336 0.000 0.629 174 G HN 0.516 nan 8.290 nan 0.000 0.517 175 L N 0.193 121.228 121.223 -0.313 0.000 2.379 175 L HA 0.653 4.993 4.340 0.000 0.000 0.269 175 L C 0.591 177.286 176.870 -0.292 0.000 1.084 175 L CA -1.285 53.409 54.840 -0.242 0.000 0.802 175 L CB 0.721 42.708 42.059 -0.120 0.000 1.175 175 L HN 0.125 nan 8.230 nan 0.000 0.448 176 Y N -0.072 120.057 120.300 -0.285 0.000 2.403 176 Y HA 0.390 4.940 4.550 0.000 0.000 0.323 176 Y C 0.389 175.981 175.900 -0.513 0.000 1.226 176 Y CA -0.193 57.607 58.100 -0.500 0.000 1.235 176 Y CB 1.866 39.756 38.460 -0.950 0.000 1.248 176 Y HN 0.443 nan 8.280 nan 0.000 0.489 177 S N 2.530 118.208 115.700 -0.037 0.000 2.548 177 S HA 0.636 5.106 4.470 0.000 0.000 0.276 177 S C -1.581 173.151 174.600 0.220 0.000 1.129 177 S CA -0.746 57.522 58.200 0.113 0.000 0.931 177 S CB 1.453 64.710 63.200 0.094 0.000 1.068 177 S HN 0.581 nan 8.310 nan 0.000 0.480 178 L N 1.614 123.021 121.223 0.307 0.000 2.359 178 L HA 0.854 5.194 4.340 0.000 0.000 0.256 178 L C -1.203 175.791 176.870 0.206 0.000 1.026 178 L CA -0.249 54.755 54.840 0.274 0.000 0.828 178 L CB 2.200 44.465 42.059 0.342 0.000 1.406 178 L HN 0.657 nan 8.230 nan 0.000 0.413 179 S N 1.068 116.892 115.700 0.206 0.000 2.547 179 S HA 0.569 5.039 4.470 0.000 0.000 0.281 179 S C -1.383 173.400 174.600 0.305 0.000 1.118 179 S CA -0.474 57.840 58.200 0.189 0.000 0.947 179 S CB 1.860 65.101 63.200 0.068 0.000 1.053 179 S HN 0.595 nan 8.310 nan 0.000 0.482 180 S N 2.195 118.091 115.700 0.327 0.000 2.561 180 S HA 0.756 5.226 4.470 0.000 0.000 0.303 180 S C -1.093 173.802 174.600 0.493 0.000 1.110 180 S CA -0.509 57.966 58.200 0.460 0.000 1.034 180 S CB 1.197 64.667 63.200 0.449 0.000 1.010 180 S HN 0.601 nan 8.310 nan 0.000 0.482 181 V N 5.411 125.565 119.914 0.400 0.000 2.769 181 V HA 0.871 4.991 4.120 0.000 0.000 0.312 181 V C -1.325 174.758 176.094 -0.018 0.000 1.061 181 V CA -0.375 62.028 62.300 0.172 0.000 0.931 181 V CB 2.113 34.014 31.823 0.129 0.000 1.010 181 V HN 0.757 nan 8.190 nan 0.000 0.433 182 V N 4.429 124.148 119.914 -0.326 0.000 2.577 182 V HA 0.485 4.605 4.120 0.000 0.000 0.303 182 V C -0.084 175.792 176.094 -0.362 0.000 1.042 182 V CA -0.346 61.687 62.300 -0.445 0.000 0.872 182 V CB 2.299 33.567 31.823 -0.926 0.000 0.998 182 V HN 1.030 nan 8.190 nan 0.000 0.423 183 T N 2.259 116.680 114.554 -0.222 0.000 2.743 183 T HA 0.742 5.092 4.350 0.000 0.000 0.293 183 T C -0.315 174.267 174.700 -0.197 0.000 0.945 183 T CA -0.521 61.472 62.100 -0.179 0.000 1.030 183 T CB 1.280 70.095 68.868 -0.088 0.000 0.912 183 T HN 0.937 nan 8.240 nan 0.000 0.483 184 V N -0.060 119.722 119.914 -0.220 0.000 3.102 184 V HA 0.813 4.933 4.120 0.000 0.000 0.312 184 V C -3.168 172.879 176.094 -0.079 0.000 1.135 184 V CA -3.497 58.704 62.300 -0.166 0.000 1.022 184 V CB 1.553 33.201 31.823 -0.292 0.000 1.056 184 V HN 0.576 nan 8.190 nan 0.000 0.436 185 P HA 0.230 nan 4.420 nan 0.000 0.264 185 P C 0.699 178.007 177.300 0.013 0.000 1.193 185 P CA 0.368 63.470 63.100 0.004 0.000 0.763 185 P CB 0.845 32.560 31.700 0.025 0.000 0.810 186 S N 1.044 116.746 115.700 0.003 0.000 2.383 186 S HA -0.137 4.333 4.470 0.000 0.000 0.227 186 S C 1.842 176.458 174.600 0.027 0.000 1.026 186 S CA 1.383 59.589 58.200 0.010 0.000 0.981 186 S CB -0.720 62.480 63.200 0.001 0.000 0.818 186 S HN 0.452 nan 8.310 nan 0.000 0.472 187 S N 2.216 117.931 115.700 0.025 0.000 2.387 187 S HA -0.141 4.329 4.470 0.000 0.000 0.230 187 S C 2.248 176.871 174.600 0.039 0.000 1.035 187 S CA 1.437 59.654 58.200 0.027 0.000 1.014 187 S CB -0.512 62.701 63.200 0.021 0.000 0.836 187 S HN 0.808 nan 8.310 nan 0.000 0.466 188 S N 1.287 117.022 115.700 0.058 0.000 2.481 188 S HA 0.052 4.522 4.470 0.000 0.000 0.231 188 S C 1.619 176.281 174.600 0.104 0.000 0.996 188 S CA 0.252 58.499 58.200 0.078 0.000 0.942 188 S CB -0.451 62.819 63.200 0.115 0.000 0.768 188 S HN 0.201 nan 8.310 nan 0.000 0.520 189 L N 2.273 123.564 121.223 0.113 0.000 2.103 189 L HA -0.047 4.293 4.340 0.000 0.000 0.215 189 L C 2.619 179.542 176.870 0.089 0.000 1.080 189 L CA 1.885 56.803 54.840 0.129 0.000 0.764 189 L CB -1.352 40.758 42.059 0.085 0.000 0.890 189 L HN 0.565 nan 8.230 nan 0.000 0.435 190 G N -3.002 105.830 108.800 0.054 0.000 2.712 190 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 190 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 190 G C 1.336 176.246 174.900 0.017 0.000 1.142 190 G CA 0.963 46.084 45.100 0.034 0.000 0.789 190 G HN 0.481 nan 8.290 nan 0.000 0.535 191 T N -3.523 111.036 114.554 0.008 0.000 2.954 191 T HA 0.264 4.614 4.350 0.000 0.000 0.252 191 T C 0.695 175.358 174.700 -0.060 0.000 0.983 191 T CA -0.186 61.904 62.100 -0.017 0.000 0.941 191 T CB 0.422 69.284 68.868 -0.010 0.000 1.141 191 T HN 0.118 nan 8.240 nan 0.000 0.500 192 Q N 2.273 122.015 119.800 -0.097 0.000 2.241 192 Q HA 0.533 4.873 4.340 0.000 0.000 0.254 192 Q C -0.996 174.744 176.000 -0.434 0.000 0.917 192 Q CA -0.013 55.630 55.803 -0.265 0.000 0.919 192 Q CB 1.324 29.874 28.738 -0.314 0.000 1.237 192 Q HN 0.185 nan 8.270 nan 0.000 0.434 193 T N 4.534 118.837 114.554 -0.419 0.000 2.806 193 T HA 0.414 4.764 4.350 0.000 0.000 0.290 193 T C -1.131 173.282 174.700 -0.479 0.000 0.966 193 T CA 0.001 61.912 62.100 -0.315 0.000 1.060 193 T CB 0.137 68.929 68.868 -0.128 0.000 0.927 193 T HN 0.360 nan 8.240 nan 0.000 0.485 194 Y N 3.175 123.545 120.300 0.117 0.000 2.328 194 Y HA 0.558 5.108 4.550 0.000 0.000 0.336 194 Y C 0.001 176.066 175.900 0.275 0.000 0.960 194 Y CA -1.440 56.783 58.100 0.205 0.000 1.134 194 Y CB 1.048 39.607 38.460 0.164 0.000 1.166 194 Y HN 0.369 nan 8.280 nan 0.000 0.464 195 I N 3.521 124.363 120.570 0.454 0.000 2.499 195 I HA 0.313 4.483 4.170 0.000 0.000 0.288 195 I C -0.439 175.711 176.117 0.055 0.000 1.048 195 I CA -0.986 60.451 61.300 0.230 0.000 1.062 195 I CB 1.332 39.391 38.000 0.099 0.000 1.238 195 I HN 0.691 nan 8.210 nan 0.000 0.426 196 c N 3.488 121.868 118.600 -0.367 0.000 2.319 196 c HA 0.637 5.207 4.570 0.000 0.000 0.335 196 c C -0.046 173.742 174.090 -0.503 0.000 1.274 196 c CA -0.745 54.977 56.329 -1.012 0.000 1.806 196 c CB -0.436 41.113 42.510 -1.602 0.000 2.329 196 c HN 0.797 nan 8.230 nan 0.000 0.524 197 N N 2.206 120.646 118.700 -0.433 0.000 2.457 197 N HA 0.529 5.270 4.740 0.000 0.000 0.250 197 N C -0.777 174.589 175.510 -0.240 0.000 0.982 197 N CA -0.397 52.505 53.050 -0.245 0.000 0.941 197 N CB 1.524 39.919 38.487 -0.154 0.000 1.120 197 N HN 0.656 nan 8.380 nan 0.000 0.505 198 V N 2.031 121.825 119.914 -0.201 0.000 2.427 198 V HA 0.422 4.542 4.120 0.000 0.000 0.286 198 V C -0.180 175.839 176.094 -0.124 0.000 1.034 198 V CA -0.743 61.453 62.300 -0.173 0.000 0.893 198 V CB 1.293 33.011 31.823 -0.175 0.000 0.982 198 V HN 0.669 nan 8.190 nan 0.000 0.452 199 N N 1.796 120.429 118.700 -0.112 0.000 2.410 199 N HA 0.297 5.037 4.740 0.000 0.000 0.287 199 N C -0.945 174.531 175.510 -0.056 0.000 1.044 199 N CA -0.503 52.501 53.050 -0.077 0.000 0.881 199 N CB 1.159 39.600 38.487 -0.077 0.000 1.405 199 N HN 0.811 nan 8.380 nan 0.000 0.490 200 H N 4.540 123.522 119.070 -0.146 0.000 2.632 200 H HA 0.217 4.773 4.556 0.000 0.000 0.258 200 H C 0.277 175.550 175.328 -0.093 0.000 1.278 200 H CA -0.469 55.486 56.048 -0.155 0.000 1.352 200 H CB 0.663 30.329 29.762 -0.160 0.000 1.418 200 H HN 0.488 nan 8.280 nan 0.000 0.513 201 K N 2.629 122.863 120.400 -0.277 0.000 2.059 201 K HA -0.124 4.196 4.320 0.000 0.000 0.212 201 K C -0.928 175.484 176.600 -0.314 0.000 1.050 201 K CA 1.188 57.332 56.287 -0.238 0.000 0.927 201 K CB -1.171 31.220 32.500 -0.182 0.000 0.714 201 K HN 0.522 nan 8.250 nan 0.000 0.447 202 P HA -0.147 nan 4.420 nan 0.000 0.217 202 P C 1.120 178.294 177.300 -0.210 0.000 1.148 202 P CA 1.841 64.698 63.100 -0.405 0.000 0.834 202 P CB 0.009 31.393 31.700 -0.527 0.000 0.783 203 S N -4.084 111.511 115.700 -0.175 0.000 2.629 203 S HA 0.164 4.634 4.470 0.000 0.000 0.236 203 S C 0.537 175.163 174.600 0.043 0.000 1.010 203 S CA -0.418 57.824 58.200 0.070 0.000 0.981 203 S CB -0.820 62.551 63.200 0.284 0.000 0.919 203 S HN -0.020 nan 8.310 nan 0.000 0.514 204 N N 1.431 120.119 118.700 -0.020 0.000 2.738 204 N HA -0.112 4.628 4.740 0.000 0.000 0.249 204 N C -1.264 174.254 175.510 0.013 0.000 1.047 204 N CA 1.212 54.254 53.050 -0.014 0.000 0.707 204 N CB -1.447 37.035 38.487 -0.009 0.000 0.937 204 N HN 0.556 nan 8.380 nan 0.000 0.545 205 T N 1.333 115.910 114.554 0.038 0.000 2.809 205 T HA 0.336 4.686 4.350 0.000 0.000 0.296 205 T C 0.221 174.924 174.700 0.004 0.000 1.015 205 T CA -0.415 61.708 62.100 0.037 0.000 0.954 205 T CB 1.929 70.844 68.868 0.078 0.000 0.950 205 T HN 0.015 nan 8.240 nan 0.000 0.450 206 K N 2.282 122.670 120.400 -0.020 0.000 2.292 206 K HA 0.735 5.055 4.320 0.000 0.000 0.257 206 K C -1.344 175.225 176.600 -0.052 0.000 0.940 206 K CA -0.846 55.416 56.287 -0.041 0.000 0.811 206 K CB 2.414 34.890 32.500 -0.040 0.000 1.120 206 K HN 0.395 nan 8.250 nan 0.000 0.428 207 V N 3.160 123.030 119.914 -0.074 0.000 2.777 207 V HA 0.348 4.468 4.120 0.000 0.000 0.306 207 V C -1.877 174.157 176.094 -0.101 0.000 1.112 207 V CA -0.698 61.553 62.300 -0.081 0.000 0.917 207 V CB 2.019 33.787 31.823 -0.092 0.000 1.018 207 V HN 0.701 nan 8.190 nan 0.000 0.426 208 D N 4.841 125.192 120.400 -0.082 0.000 2.217 208 D HA 0.519 5.159 4.640 0.000 0.000 0.243 208 D C -0.798 175.461 176.300 -0.068 0.000 1.054 208 D CA -0.331 53.618 54.000 -0.085 0.000 0.838 208 D CB 2.151 42.917 40.800 -0.056 0.000 1.162 208 D HN 0.490 nan 8.370 nan 0.000 0.472 209 K N 1.537 121.889 120.400 -0.080 0.000 2.502 209 K HA 0.189 4.509 4.320 0.000 0.000 0.254 209 K C -0.687 175.934 176.600 0.035 0.000 0.947 209 K CA -0.675 55.594 56.287 -0.031 0.000 0.834 209 K CB 1.252 33.723 32.500 -0.050 0.000 1.112 209 K HN 0.112 nan 8.250 nan 0.000 0.427 210 K N 3.314 123.753 120.400 0.064 0.000 2.339 210 K HA 0.236 4.557 4.320 0.000 0.000 0.286 210 K C -0.943 175.747 176.600 0.150 0.000 1.050 210 K CA -0.427 55.927 56.287 0.112 0.000 0.956 210 K CB 0.640 33.186 32.500 0.077 0.000 0.990 210 K HN 0.331 nan 8.250 nan 0.000 0.475 211 V N 5.641 125.692 119.914 0.230 0.000 2.311 211 V HA 0.182 4.302 4.120 0.000 0.000 0.275 211 V C -0.363 175.856 176.094 0.208 0.000 1.022 211 V CA -0.664 61.775 62.300 0.232 0.000 0.830 211 V CB 0.942 32.957 31.823 0.320 0.000 1.012 211 V HN 0.815 nan 8.190 nan 0.000 0.452 212 E N 5.372 125.660 120.200 0.146 0.000 2.248 212 E HA 0.428 4.778 4.350 0.000 0.000 0.272 212 E C -2.537 174.124 176.600 0.102 0.000 1.008 212 E CA -2.089 54.383 56.400 0.121 0.000 0.856 212 E CB 1.025 30.777 29.700 0.087 0.000 1.120 212 E HN 0.417 nan 8.360 nan 0.000 0.397 213 P HA -0.102 nan 4.420 nan 0.000 0.264 213 P C -0.552 176.779 177.300 0.052 0.000 1.183 213 P CA 0.220 63.361 63.100 0.068 0.000 0.763 213 P CB 0.279 32.016 31.700 0.062 0.000 0.807 214 K N 2.165 122.590 120.400 0.041 0.000 2.570 214 K HA -0.068 4.252 4.320 0.000 0.000 0.274 214 K C 0.607 177.224 176.600 0.028 0.000 0.967 214 K CA -0.041 56.265 56.287 0.032 0.000 0.963 214 K CB -0.265 32.248 32.500 0.021 0.000 0.883 214 K HN 0.417 nan 8.250 nan 0.000 0.519 215 S N 0.000 115.714 115.700 0.023 0.000 2.498 215 S HA 0.000 4.470 4.470 0.000 0.000 0.327 215 S CA 0.000 58.212 58.200 0.019 0.000 1.107 215 S CB 0.000 63.208 63.200 0.013 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517