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 1hgt_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.001 0.000 1.063 16 I CA 0.000 61.311 61.300 0.018 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 17 V N 5.781 125.708 119.914 0.022 0.000 2.383 17 V HA 0.400 4.450 4.120 -0.117 0.000 0.275 17 V C 1.037 177.146 176.094 0.025 0.000 1.036 17 V CA -0.203 62.105 62.300 0.014 0.000 0.889 17 V CB 0.967 32.808 31.823 0.030 0.000 0.985 17 V HN 0.874 nan 8.190 nan 0.000 0.459 18 E N 2.227 122.433 120.200 0.010 0.000 2.553 18 E HA -0.171 4.109 4.350 -0.117 0.000 0.264 18 E C 0.570 177.184 176.600 0.023 0.000 1.068 18 E CA 0.811 57.220 56.400 0.016 0.000 0.774 18 E CB -0.766 28.951 29.700 0.028 0.000 1.349 18 E HN 0.984 nan 8.360 nan 0.000 0.404 19 G N -0.522 108.283 108.800 0.009 0.000 2.671 19 G HA2 0.712 4.602 3.960 -0.117 0.000 0.275 19 G HA3 0.712 4.602 3.960 -0.117 0.000 0.275 19 G C -0.306 174.589 174.900 -0.008 0.000 1.368 19 G CA 0.253 45.356 45.100 0.005 0.000 1.044 19 G HN 0.140 nan 8.290 nan 0.000 0.543 20 S N -0.899 114.792 115.700 -0.016 0.000 2.661 20 S HA 0.490 4.890 4.470 -0.117 0.000 0.285 20 S C -1.619 172.965 174.600 -0.027 0.000 1.138 20 S CA -0.862 57.329 58.200 -0.016 0.000 0.855 20 S CB 1.929 65.124 63.200 -0.008 0.000 1.136 20 S HN 0.484 nan 8.310 nan 0.000 0.484 21 D N 1.646 122.038 120.400 -0.013 0.000 2.414 21 D HA 0.449 5.019 4.640 -0.117 0.000 0.242 21 D C 0.259 176.567 176.300 0.013 0.000 1.129 21 D CA 0.219 54.220 54.000 0.001 0.000 0.885 21 D CB 0.704 41.531 40.800 0.044 0.000 1.198 21 D HN 0.715 nan 8.370 nan 0.000 0.437 22 A N 2.592 125.429 122.820 0.029 0.000 2.371 22 A HA 0.184 4.434 4.320 -0.117 0.000 0.257 22 A C 0.519 178.148 177.584 0.075 0.000 1.089 22 A CA -0.349 51.700 52.037 0.021 0.000 0.794 22 A CB 0.346 19.348 19.000 0.004 0.000 1.029 22 A HN 0.517 nan 8.150 nan 0.000 0.488 23 E N 0.783 120.956 120.200 -0.044 0.000 2.345 23 E HA 0.244 4.524 4.350 -0.117 0.000 0.259 23 E C -0.215 176.264 176.600 -0.201 0.000 1.117 23 E CA -0.660 55.675 56.400 -0.108 0.000 0.913 23 E CB 0.596 30.238 29.700 -0.096 0.000 1.057 23 E HN 0.484 nan 8.360 nan 0.000 0.432 24 I N 1.629 122.031 120.570 -0.281 0.000 2.710 24 I HA -0.025 4.075 4.170 -0.117 0.000 0.286 24 I C 1.493 177.529 176.117 -0.135 0.000 1.181 24 I CA 0.915 62.053 61.300 -0.270 0.000 1.430 24 I CB -0.429 37.456 38.000 -0.191 0.000 1.367 24 I HN 0.917 nan 8.210 nan 0.000 0.577 25 G N 5.329 114.077 108.800 -0.087 0.000 2.168 25 G HA2 -0.350 3.540 3.960 -0.117 0.000 0.257 25 G HA3 -0.350 3.540 3.960 -0.117 0.000 0.257 25 G C 0.977 175.701 174.900 -0.294 0.000 0.997 25 G CA 0.729 45.728 45.100 -0.168 0.000 0.708 25 G HN 0.661 nan 8.290 nan 0.000 0.520 26 M N -0.212 119.217 119.600 -0.285 0.000 2.254 26 M HA 0.206 4.616 4.480 -0.117 0.000 0.265 26 M C 1.447 177.405 176.300 -0.570 0.000 1.066 26 M CA 1.836 56.929 55.300 -0.345 0.000 1.123 26 M CB 0.306 32.760 32.600 -0.243 0.000 1.388 26 M HN 0.364 nan 8.290 nan 0.000 0.425 27 S N 0.218 115.545 115.700 -0.622 0.000 2.204 27 S HA 0.342 4.742 4.470 -0.117 0.000 0.147 27 S C -2.203 171.732 174.600 -1.107 0.000 1.711 27 S CA -1.370 56.239 58.200 -0.984 0.000 1.274 27 S CB 0.542 63.448 63.200 -0.489 0.000 1.257 27 S HN 0.127 nan 8.310 nan 0.000 0.404 28 P HA 0.061 nan 4.420 nan 0.000 0.230 28 P C 0.668 177.684 177.300 -0.474 0.000 1.158 28 P CA 0.512 63.187 63.100 -0.708 0.000 0.769 28 P CB -0.277 31.112 31.700 -0.519 0.000 0.807 29 W N -0.981 120.309 121.300 -0.017 0.000 3.290 29 W HA 0.383 4.978 4.660 -0.108 0.000 0.287 29 W C 0.568 177.117 176.519 0.050 0.000 1.288 29 W CA -0.606 56.743 57.345 0.007 0.000 1.725 29 W CB -1.559 27.895 29.460 -0.010 0.000 1.103 29 W HN -0.146 nan 8.180 nan 0.000 0.670 30 Q N 2.218 121.999 119.800 -0.032 0.000 2.300 30 Q HA 0.306 4.576 4.340 -0.117 0.000 0.280 30 Q C -0.668 175.471 176.000 0.231 0.000 1.033 30 Q CA 0.334 56.202 55.803 0.109 0.000 0.903 30 Q CB 0.879 29.563 28.738 -0.089 0.000 1.195 30 Q HN 0.117 nan 8.270 nan 0.000 0.386 31 V N 5.119 125.211 119.914 0.297 0.000 2.914 31 V HA 0.479 4.529 4.120 -0.117 0.000 0.314 31 V C -0.476 175.856 176.094 0.397 0.000 1.084 31 V CA -0.974 61.513 62.300 0.313 0.000 0.963 31 V CB 1.986 33.953 31.823 0.240 0.000 1.025 31 V HN 0.953 nan 8.190 nan 0.000 0.432 32 M N 4.084 123.853 119.600 0.281 0.000 2.227 32 M HA 0.549 4.959 4.480 -0.117 0.000 0.335 32 M C -1.692 174.711 176.300 0.171 0.000 1.053 32 M CA -0.579 54.840 55.300 0.198 0.000 0.973 32 M CB 1.258 33.776 32.600 -0.136 0.000 1.623 32 M HN 0.575 nan 8.290 nan 0.000 0.434 33 L N 5.993 127.332 121.223 0.193 0.000 2.261 33 L HA 0.420 4.690 4.340 -0.117 0.000 0.289 33 L C -1.550 175.447 176.870 0.211 0.000 1.059 33 L CA -0.221 54.722 54.840 0.172 0.000 0.816 33 L CB 0.607 42.748 42.059 0.136 0.000 1.191 33 L HN 0.716 nan 8.230 nan 0.000 0.431 34 F N 4.705 124.663 119.950 0.013 0.000 2.518 34 F HA 0.462 4.931 4.527 -0.096 0.000 0.323 34 F C 0.287 176.084 175.800 -0.005 0.000 1.129 34 F CA -0.700 57.296 58.000 -0.008 0.000 0.920 34 F CB 1.325 40.304 39.000 -0.035 0.000 1.160 34 F HN 0.377 nan 8.300 nan 0.000 0.440 35 R N 2.111 122.310 120.500 -0.502 0.000 2.747 35 R HA 0.322 4.592 4.340 -0.117 0.000 0.278 35 R C -0.343 175.582 176.300 -0.624 0.000 1.153 35 R CA -0.273 55.548 56.100 -0.464 0.000 1.206 35 R CB 1.018 31.086 30.300 -0.386 0.000 1.161 35 R HN 0.682 nan 8.270 nan 0.000 0.589 36 S N 1.549 117.171 115.700 -0.130 0.000 2.499 36 S HA 0.266 4.665 4.470 -0.117 0.000 0.275 36 S C -2.007 172.532 174.600 -0.102 0.000 1.257 36 S CA -1.530 56.605 58.200 -0.109 0.000 1.050 36 S CB 0.607 63.769 63.200 -0.064 0.000 0.937 36 S HN 0.371 nan 8.310 nan 0.000 0.490 37 P HA 0.067 nan 4.420 nan 0.000 0.269 37 P C -0.785 176.392 177.300 -0.206 0.000 1.217 37 P CA -0.102 62.931 63.100 -0.112 0.000 0.783 37 P CB 0.249 31.898 31.700 -0.085 0.000 0.898 38 Q N 1.625 121.301 119.800 -0.206 0.000 2.369 38 Q HA 0.146 4.416 4.340 -0.117 0.000 0.247 38 Q C -0.008 175.655 176.000 -0.562 0.000 1.083 38 Q CA 0.213 55.769 55.803 -0.412 0.000 0.905 38 Q CB 0.155 28.872 28.738 -0.035 0.000 1.305 38 Q HN 0.501 nan 8.270 nan 0.000 0.465 39 E N 1.590 121.232 120.200 -0.931 0.000 2.423 39 E HA 0.353 4.633 4.350 -0.117 0.000 0.280 39 E C -1.367 175.027 176.600 -0.343 0.000 1.030 39 E CA -1.034 55.091 56.400 -0.459 0.000 0.812 39 E CB 0.911 30.501 29.700 -0.184 0.000 1.313 39 E HN 0.238 nan 8.360 nan 0.000 0.456 40 L N 2.256 123.487 121.223 0.013 0.000 2.369 40 L HA 0.161 4.431 4.340 -0.117 0.000 0.279 40 L C 0.233 177.146 176.870 0.073 0.000 1.108 40 L CA -0.111 54.807 54.840 0.129 0.000 0.852 40 L CB 0.428 42.577 42.059 0.149 0.000 1.169 40 L HN 0.735 nan 8.230 nan 0.000 0.452 41 L N 3.356 124.624 121.223 0.076 0.000 2.388 41 L HA 0.509 4.779 4.340 -0.117 0.000 0.209 41 L C 0.421 177.355 176.870 0.106 0.000 1.061 41 L CA 0.143 55.022 54.840 0.065 0.000 0.834 41 L CB 0.052 42.122 42.059 0.019 0.000 1.029 41 L HN 0.594 nan 8.230 nan 0.000 0.473 42 c N -0.987 117.694 118.600 0.135 0.000 3.231 42 c HA 0.672 5.172 4.570 -0.117 0.000 0.343 42 c C 0.583 174.796 174.090 0.205 0.000 1.349 42 c CA -0.667 55.754 56.329 0.153 0.000 1.209 42 c CB 1.003 43.566 42.510 0.088 0.000 1.475 42 c HN 0.610 nan 8.230 nan 0.000 0.460 43 G N 0.199 109.128 108.800 0.215 0.000 2.557 43 G HA2 0.863 4.753 3.960 -0.117 0.000 0.292 43 G HA3 0.863 4.753 3.960 -0.117 0.000 0.292 43 G C -0.430 174.593 174.900 0.206 0.000 1.237 43 G CA 0.518 45.771 45.100 0.255 0.000 0.978 43 G HN 1.829 nan 8.290 nan 0.000 0.498 44 A N -1.313 121.640 122.820 0.222 0.000 2.410 44 A HA 0.823 5.073 4.320 -0.117 0.000 0.300 44 A C -0.453 177.272 177.584 0.235 0.000 1.077 44 A CA 0.265 52.425 52.037 0.206 0.000 0.610 44 A CB 0.776 19.891 19.000 0.191 0.000 1.371 44 A HN 2.312 nan 8.150 nan 0.000 0.510 45 S N -0.411 115.429 115.700 0.234 0.000 2.547 45 S HA 0.660 5.060 4.470 -0.117 0.000 0.270 45 S C -1.385 173.364 174.600 0.249 0.000 1.150 45 S CA -0.655 57.705 58.200 0.267 0.000 0.850 45 S CB 1.482 64.842 63.200 0.267 0.000 1.118 45 S HN 1.584 nan 8.310 nan 0.000 0.461 46 L N 3.519 124.903 121.223 0.269 0.000 2.265 46 L HA 0.509 4.778 4.340 -0.117 0.000 0.288 46 L C 0.234 177.213 176.870 0.182 0.000 1.058 46 L CA -0.639 54.340 54.840 0.233 0.000 0.809 46 L CB 0.741 42.934 42.059 0.223 0.000 1.179 46 L HN 0.980 nan 8.230 nan 0.000 0.429 47 I N 1.411 122.087 120.570 0.178 0.000 4.139 47 I HA 0.245 4.345 4.170 -0.117 0.000 0.335 47 I C 0.495 176.693 176.117 0.136 0.000 1.327 47 I CA -0.117 61.253 61.300 0.117 0.000 1.112 47 I CB 0.493 38.561 38.000 0.114 0.000 1.058 47 I HN 0.532 nan 8.210 nan 0.000 0.396 48 S N 0.400 116.233 115.700 0.222 0.000 2.655 48 S HA 0.145 4.545 4.470 -0.117 0.000 0.266 48 S C -0.119 174.716 174.600 0.392 0.000 1.149 48 S CA -0.079 58.298 58.200 0.294 0.000 0.818 48 S CB 0.904 64.308 63.200 0.339 0.000 1.130 48 S HN 0.292 nan 8.310 nan 0.000 0.476 49 D N -0.115 120.551 120.400 0.444 0.000 2.378 49 D HA 0.030 4.600 4.640 -0.117 0.000 0.227 49 D C 0.984 177.352 176.300 0.113 0.000 1.012 49 D CA 0.324 54.507 54.000 0.305 0.000 0.905 49 D CB -0.099 40.681 40.800 -0.034 0.000 0.895 49 D HN 0.530 nan 8.370 nan 0.000 0.532 50 R N -1.629 118.917 120.500 0.076 0.000 2.541 50 R HA 0.171 4.440 4.340 -0.117 0.000 0.332 50 R C -0.716 175.376 176.300 -0.346 0.000 0.951 50 R CA -0.316 55.685 56.100 -0.165 0.000 1.136 50 R CB 0.710 30.821 30.300 -0.314 0.000 1.449 50 R HN 0.037 nan 8.270 nan 0.000 0.531 51 W N 0.613 121.976 121.300 0.105 0.000 2.656 51 W HA 0.498 5.088 4.660 -0.117 0.000 0.327 51 W C -0.563 176.025 176.519 0.114 0.000 1.041 51 W CA -0.763 56.639 57.345 0.095 0.000 1.229 51 W CB 1.905 31.402 29.460 0.062 0.000 1.397 51 W HN -0.362 nan 8.180 nan 0.000 0.479 52 V N 4.526 124.677 119.914 0.395 0.000 2.604 52 V HA 0.431 4.481 4.120 -0.117 0.000 0.305 52 V C -0.959 175.315 176.094 0.299 0.000 1.043 52 V CA -1.087 61.389 62.300 0.294 0.000 0.888 52 V CB 1.759 33.717 31.823 0.225 0.000 0.995 52 V HN 0.307 nan 8.190 nan 0.000 0.429 53 L N 3.902 125.275 121.223 0.250 0.000 2.282 53 L HA 0.832 5.102 4.340 -0.117 0.000 0.288 53 L C 0.011 177.003 176.870 0.204 0.000 1.033 53 L CA 0.958 55.937 54.840 0.232 0.000 0.807 53 L CB 1.575 43.757 42.059 0.206 0.000 1.209 53 L HN 0.882 nan 8.230 nan 0.000 0.423 54 T N 2.965 117.632 114.554 0.187 0.000 2.696 54 T HA 0.825 5.105 4.350 -0.117 0.000 0.291 54 T C -1.258 173.485 174.700 0.072 0.000 1.095 54 T CA -0.099 62.076 62.100 0.126 0.000 1.026 54 T CB 1.340 70.271 68.868 0.104 0.000 1.390 54 T HN 0.784 nan 8.240 nan 0.000 0.513 55 A N 0.724 123.525 122.820 -0.032 0.000 2.331 55 A HA 0.695 4.945 4.320 -0.117 0.000 0.283 55 A C 1.453 178.890 177.584 -0.246 0.000 1.142 55 A CA 0.225 52.174 52.037 -0.147 0.000 0.812 55 A CB 0.255 19.084 19.000 -0.286 0.000 1.074 55 A HN 1.146 nan 8.150 nan 0.000 0.497 56 A N 1.509 124.135 122.820 -0.323 0.000 2.024 56 A HA -0.178 4.072 4.320 -0.117 0.000 0.220 56 A C 1.804 179.167 177.584 -0.368 0.000 1.164 56 A CA 1.830 53.599 52.037 -0.448 0.000 0.643 56 A CB -1.014 17.393 19.000 -0.988 0.000 0.806 56 A HN 1.097 nan 8.150 nan 0.000 0.451 57 H N -1.782 117.145 119.070 -0.239 0.000 2.491 57 H HA -0.101 4.385 4.556 -0.117 0.000 0.290 57 H C 1.841 177.197 175.328 0.047 0.000 1.050 57 H CA 1.461 57.532 56.048 0.038 0.000 1.309 57 H CB -0.780 29.078 29.762 0.160 0.000 1.392 57 H HN 0.425 nan 8.280 nan 0.000 0.554 58 c N 1.466 119.871 118.600 -0.325 0.000 2.432 58 c HA 0.153 4.653 4.570 -0.117 0.000 0.282 58 c C 1.574 175.649 174.090 -0.025 0.000 1.388 58 c CA -0.123 56.132 56.329 -0.124 0.000 1.777 58 c CB -0.796 41.624 42.510 -0.150 0.000 1.882 58 c HN 0.342 nan 8.230 nan 0.000 0.520 59 L N -0.216 120.988 121.223 -0.031 0.000 2.387 59 L HA 0.379 4.649 4.340 -0.117 0.000 0.266 59 L C 0.407 177.282 176.870 0.009 0.000 1.059 59 L CA 0.067 54.906 54.840 -0.002 0.000 0.801 59 L CB 0.649 42.711 42.059 0.004 0.000 1.223 59 L HN -0.084 nan 8.230 nan 0.000 0.456 60 T N -0.675 113.863 114.554 -0.026 0.000 2.943 60 T HA 0.130 4.409 4.350 -0.117 0.000 0.284 60 T C 1.031 175.717 174.700 -0.024 0.000 1.015 60 T CA -0.541 61.541 62.100 -0.029 0.000 1.042 60 T CB 1.038 69.887 68.868 -0.033 0.000 1.055 60 T HN 0.653 nan 8.240 nan 0.000 0.500 61 E N 2.031 122.212 120.200 -0.031 0.000 2.253 61 E HA -0.259 4.020 4.350 -0.117 0.000 0.202 61 E C 1.400 177.990 176.600 -0.017 0.000 1.014 61 E CA 1.057 57.442 56.400 -0.025 0.000 0.823 61 E CB -0.041 29.633 29.700 -0.044 0.000 0.736 61 E HN 0.431 nan 8.360 nan 0.000 0.478 62 N N 1.142 119.830 118.700 -0.021 0.000 2.216 62 N HA -0.096 4.574 4.740 -0.117 0.000 0.183 62 N C 1.190 176.690 175.510 -0.017 0.000 1.017 62 N CA 0.941 53.980 53.050 -0.019 0.000 0.861 62 N CB -0.069 38.404 38.487 -0.024 0.000 0.986 62 N HN 0.162 nan 8.380 nan 0.000 0.428 63 D N 0.220 120.608 120.400 -0.021 0.000 2.348 63 D HA 0.037 4.607 4.640 -0.117 0.000 0.216 63 D C 0.457 176.740 176.300 -0.028 0.000 0.970 63 D CA 0.392 54.375 54.000 -0.029 0.000 0.889 63 D CB 0.574 41.354 40.800 -0.033 0.000 0.912 63 D HN 0.211 nan 8.370 nan 0.000 0.524 64 L N -0.066 121.153 121.223 -0.006 0.000 2.333 64 L HA 0.440 4.710 4.340 -0.117 0.000 0.263 64 L C -1.143 175.761 176.870 0.056 0.000 1.014 64 L CA -0.878 53.974 54.840 0.019 0.000 0.820 64 L CB 2.392 44.467 42.059 0.026 0.000 1.352 64 L HN -0.243 nan 8.230 nan 0.000 0.421 65 L N 1.445 122.734 121.223 0.109 0.000 2.371 65 L HA 0.632 4.902 4.340 -0.117 0.000 0.262 65 L C -0.992 175.970 176.870 0.153 0.000 1.006 65 L CA -0.468 54.456 54.840 0.140 0.000 0.818 65 L CB 2.402 44.575 42.059 0.190 0.000 1.354 65 L HN 0.153 nan 8.230 nan 0.000 0.415 66 V N 3.538 123.516 119.914 0.108 0.000 2.384 66 V HA 0.559 4.609 4.120 -0.117 0.000 0.287 66 V C -0.404 175.733 176.094 0.070 0.000 1.020 66 V CA -0.621 61.741 62.300 0.103 0.000 0.850 66 V CB 1.596 33.478 31.823 0.097 0.000 0.987 66 V HN 0.619 nan 8.190 nan 0.000 0.436 67 R N 5.977 126.506 120.500 0.049 0.000 2.320 67 R HA 0.632 4.902 4.340 -0.117 0.000 0.319 67 R C -1.226 175.104 176.300 0.050 0.000 0.969 67 R CA -0.447 55.650 56.100 -0.006 0.000 0.857 67 R CB 1.512 31.723 30.300 -0.149 0.000 1.160 67 R HN 0.568 nan 8.270 nan 0.000 0.491 68 I N 0.806 121.421 120.570 0.076 0.000 2.412 68 I HA 0.461 4.561 4.170 -0.117 0.000 0.296 68 I C 1.119 177.300 176.117 0.108 0.000 0.987 68 I CA -0.219 61.154 61.300 0.121 0.000 1.180 68 I CB 2.004 40.090 38.000 0.143 0.000 1.340 68 I HN 0.864 nan 8.210 nan 0.000 0.455 69 G N 3.659 112.541 108.800 0.137 0.000 2.179 69 G HA2 -0.202 3.687 3.960 -0.117 0.000 0.220 69 G HA3 -0.202 3.687 3.960 -0.117 0.000 0.220 69 G C 0.166 175.122 174.900 0.094 0.000 0.990 69 G CA -0.595 44.582 45.100 0.129 0.000 0.646 69 G HN 0.553 nan 8.290 nan 0.000 0.517 70 K N -0.486 119.996 120.400 0.137 0.000 2.295 70 K HA 0.495 4.745 4.320 -0.117 0.000 0.270 70 K C 0.802 177.637 176.600 0.393 0.000 1.011 70 K CA -0.060 56.318 56.287 0.152 0.000 0.953 70 K CB 1.060 33.536 32.500 -0.041 0.000 0.956 70 K HN 0.324 nan 8.250 nan 0.000 0.477 71 H N 0.281 119.461 119.070 0.182 0.000 2.326 71 H HA 0.094 4.569 4.556 -0.135 0.000 0.272 71 H C 0.196 175.723 175.328 0.331 0.000 0.949 71 H CA 0.459 56.629 56.048 0.203 0.000 1.175 71 H CB 0.473 30.256 29.762 0.035 0.000 1.462 71 H HN 0.495 nan 8.280 nan 0.000 0.514 72 S N 0.622 116.330 115.700 0.014 0.000 2.545 72 S HA 0.141 4.541 4.470 -0.117 0.000 0.275 72 S C 1.453 175.910 174.600 -0.238 0.000 1.299 72 S CA -0.457 57.700 58.200 -0.073 0.000 1.048 72 S CB 0.974 64.126 63.200 -0.079 0.000 0.938 72 S HN 0.548 nan 8.310 nan 0.000 0.496 73 R N 2.808 123.156 120.500 -0.252 0.000 2.062 73 R HA -0.067 4.203 4.340 -0.117 0.000 0.231 73 R C 1.716 177.783 176.300 -0.389 0.000 1.136 73 R CA 2.195 57.970 56.100 -0.543 0.000 0.948 73 R CB -0.851 29.372 30.300 -0.128 0.000 0.845 73 R HN 0.712 nan 8.270 nan 0.000 0.430 74 T N 0.235 114.671 114.554 -0.196 0.000 2.983 74 T HA 0.127 4.407 4.350 -0.117 0.000 0.250 74 T C 0.284 174.921 174.700 -0.105 0.000 1.037 74 T CA 0.280 62.311 62.100 -0.115 0.000 1.142 74 T CB 0.163 69.005 68.868 -0.044 0.000 0.876 74 T HN 0.232 nan 8.240 nan 0.000 0.455 75 R N 0.363 120.800 120.500 -0.105 0.000 2.531 75 R HA 0.410 4.680 4.340 -0.117 0.000 0.273 75 R C -0.250 175.987 176.300 -0.104 0.000 1.070 75 R CA -0.572 55.484 56.100 -0.074 0.000 1.112 75 R CB 0.478 30.742 30.300 -0.060 0.000 1.049 75 R HN 0.258 nan 8.270 nan 0.000 0.508 76 Y N 0.615 120.829 120.300 -0.145 0.000 2.488 76 Y HA 0.227 4.746 4.550 -0.051 0.000 0.385 76 Y C 0.995 176.822 175.900 -0.121 0.000 1.371 76 Y CA -0.229 57.776 58.100 -0.158 0.000 1.712 76 Y CB 0.639 39.019 38.460 -0.132 0.000 1.715 76 Y HN 0.462 nan 8.280 nan 0.000 0.607 77 R N -0.903 119.121 120.500 -0.794 0.000 4.142 77 R HA 0.295 4.565 4.340 -0.117 0.000 0.135 77 R C 0.480 176.592 176.300 -0.314 0.000 0.823 77 R CA 0.480 56.243 56.100 -0.563 0.000 0.963 77 R CB 0.172 30.340 30.300 -0.219 0.000 1.474 77 R HN 0.786 nan 8.270 nan 0.000 0.460 78 N N 0.191 118.762 118.700 -0.216 0.000 2.235 78 N HA 0.130 4.800 4.740 -0.117 0.000 0.231 78 N C 0.795 176.232 175.510 -0.122 0.000 1.177 78 N CA 0.048 53.029 53.050 -0.115 0.000 0.874 78 N CB 1.101 39.552 38.487 -0.060 0.000 1.097 78 N HN 0.237 nan 8.380 nan 0.000 0.518 79 I N -0.525 119.918 120.570 -0.211 0.000 3.194 79 I HA 0.164 4.264 4.170 -0.117 0.000 0.271 79 I C 0.494 176.529 176.117 -0.136 0.000 1.150 79 I CA 0.162 61.312 61.300 -0.251 0.000 1.440 79 I CB 0.204 37.878 38.000 -0.544 0.000 1.276 79 I HN -0.045 nan 8.210 nan 0.000 0.457 80 E N 2.282 122.379 120.200 -0.171 0.000 2.343 80 E HA 0.387 4.667 4.350 -0.117 0.000 0.269 80 E C -0.999 175.592 176.600 -0.016 0.000 1.047 80 E CA -0.662 55.686 56.400 -0.088 0.000 0.874 80 E CB 0.838 30.457 29.700 -0.134 0.000 1.033 80 E HN 0.136 nan 8.360 nan 0.000 0.409 81 K N 2.744 123.166 120.400 0.036 0.000 2.323 81 K HA 0.456 4.706 4.320 -0.117 0.000 0.259 81 K C -0.936 175.700 176.600 0.060 0.000 0.947 81 K CA -0.322 56.002 56.287 0.062 0.000 0.819 81 K CB 1.609 34.151 32.500 0.069 0.000 1.109 81 K HN 0.504 nan 8.250 nan 0.000 0.429 82 I N 2.447 123.054 120.570 0.062 0.000 2.362 82 I HA 0.340 4.440 4.170 -0.117 0.000 0.289 82 I C -0.368 175.771 176.117 0.037 0.000 0.994 82 I CA -0.534 60.791 61.300 0.042 0.000 1.158 82 I CB 1.748 39.764 38.000 0.027 0.000 1.315 82 I HN 0.540 nan 8.210 nan 0.000 0.451 83 S N 6.680 122.405 115.700 0.041 0.000 2.689 83 S HA 0.700 5.100 4.470 -0.117 0.000 0.306 83 S C -0.409 174.211 174.600 0.033 0.000 1.104 83 S CA -1.006 57.212 58.200 0.031 0.000 0.973 83 S CB 2.153 65.369 63.200 0.027 0.000 1.121 83 S HN 0.456 nan 8.310 nan 0.000 0.523 84 M N 1.942 121.552 119.600 0.016 0.000 2.336 84 M HA 0.465 4.875 4.480 -0.117 0.000 0.342 84 M C -1.206 175.093 176.300 -0.002 0.000 1.128 84 M CA -0.568 54.739 55.300 0.011 0.000 1.016 84 M CB 0.876 33.477 32.600 0.001 0.000 1.665 84 M HN 0.429 nan 8.290 nan 0.000 0.445 85 L N 0.982 122.206 121.223 0.001 0.000 2.326 85 L HA 0.376 4.646 4.340 -0.117 0.000 0.278 85 L C 1.097 177.949 176.870 -0.030 0.000 1.092 85 L CA -0.427 54.405 54.840 -0.013 0.000 0.810 85 L CB 0.737 42.801 42.059 0.009 0.000 1.153 85 L HN 0.847 nan 8.230 nan 0.000 0.439 86 E N 1.341 121.510 120.200 -0.051 0.000 2.042 86 E HA 0.015 4.295 4.350 -0.117 0.000 0.189 86 E C 0.227 176.793 176.600 -0.057 0.000 0.974 86 E CA 0.862 57.228 56.400 -0.056 0.000 0.806 86 E CB 0.614 30.267 29.700 -0.078 0.000 0.769 86 E HN 0.392 nan 8.360 nan 0.000 0.451 87 K N 0.239 120.611 120.400 -0.047 0.000 2.532 87 K HA 0.442 4.692 4.320 -0.117 0.000 0.265 87 K C -1.481 175.100 176.600 -0.031 0.000 0.948 87 K CA -0.645 55.594 56.287 -0.080 0.000 0.842 87 K CB 1.673 34.135 32.500 -0.062 0.000 1.392 87 K HN 0.034 nan 8.250 nan 0.000 0.436 88 I N 3.042 123.491 120.570 -0.201 0.000 2.474 88 I HA 0.377 4.477 4.170 -0.117 0.000 0.294 88 I C -1.111 174.811 176.117 -0.325 0.000 1.005 88 I CA -0.959 60.297 61.300 -0.073 0.000 1.113 88 I CB 1.332 39.320 38.000 -0.021 0.000 1.289 88 I HN 0.422 nan 8.210 nan 0.000 0.436 89 Y N 6.170 126.579 120.300 0.182 0.000 2.346 89 Y HA 0.503 4.983 4.550 -0.118 0.000 0.332 89 Y C -0.183 175.938 175.900 0.368 0.000 0.985 89 Y CA -0.894 57.361 58.100 0.259 0.000 1.112 89 Y CB 1.352 40.000 38.460 0.314 0.000 1.170 89 Y HN 0.186 nan 8.280 nan 0.000 0.447 90 I N 2.622 123.421 120.570 0.380 0.000 2.498 90 I HA 0.175 4.275 4.170 -0.117 0.000 0.301 90 I C 0.463 176.659 176.117 0.132 0.000 0.984 90 I CA -0.807 60.637 61.300 0.240 0.000 1.204 90 I CB 1.288 39.394 38.000 0.177 0.000 1.362 90 I HN 0.677 nan 8.210 nan 0.000 0.471 91 H N 7.392 126.280 119.070 -0.303 0.000 3.004 91 H HA 0.054 4.539 4.556 -0.117 0.000 0.316 91 H C -1.647 173.571 175.328 -0.184 0.000 1.014 91 H CA -0.868 54.751 56.048 -0.717 0.000 1.454 91 H CB 1.371 30.640 29.762 -0.820 0.000 1.472 91 H HN 0.285 nan 8.280 nan 0.000 0.571 92 P HA -0.158 nan 4.420 nan 0.000 0.216 92 P C 0.304 177.674 177.300 0.118 0.000 1.150 92 P CA 1.595 64.653 63.100 -0.071 0.000 0.843 92 P CB 0.182 31.814 31.700 -0.113 0.000 0.787 93 R N -1.824 118.903 120.500 0.378 0.000 2.694 93 R HA 0.161 4.431 4.340 -0.117 0.000 0.334 93 R C 0.056 176.454 176.300 0.163 0.000 1.143 93 R CA -0.663 55.580 56.100 0.239 0.000 1.073 93 R CB -0.592 29.804 30.300 0.160 0.000 1.366 93 R HN 0.142 nan 8.270 nan 0.000 0.577 94 Y N 1.959 122.315 120.300 0.093 0.000 2.632 94 Y HA 0.028 4.508 4.550 -0.116 0.000 0.329 94 Y C -0.096 175.805 175.900 0.001 0.000 1.174 94 Y CA -0.933 57.178 58.100 0.019 0.000 1.469 94 Y CB 0.245 38.762 38.460 0.095 0.000 1.242 94 Y HN -0.015 nan 8.280 nan 0.000 0.540 95 N N 8.439 126.968 118.700 -0.284 0.000 2.949 95 N HA 0.054 4.723 4.740 -0.117 0.000 0.243 95 N C -0.208 174.945 175.510 -0.595 0.000 1.113 95 N CA -0.716 52.039 53.050 -0.491 0.000 0.980 95 N CB -0.226 38.084 38.487 -0.294 0.000 1.256 95 N HN 0.784 nan 8.380 nan 0.000 0.508 96 W N 3.141 123.921 121.300 -0.867 0.000 3.278 96 W HA 0.144 4.735 4.660 -0.116 0.000 0.375 96 W C 0.897 177.233 176.519 -0.306 0.000 1.110 96 W CA -0.537 56.462 57.345 -0.577 0.000 1.814 96 W CB -0.803 28.369 29.460 -0.481 0.000 0.899 96 W HN 0.517 nan 8.180 nan 0.000 0.774 97 E N 3.120 123.119 120.200 -0.335 0.000 2.119 97 E HA -0.337 3.943 4.350 -0.117 0.000 0.221 97 E C 1.134 177.561 176.600 -0.288 0.000 1.062 97 E CA 2.903 59.145 56.400 -0.264 0.000 0.894 97 E CB -0.133 29.425 29.700 -0.236 0.000 0.785 97 E HN 0.435 nan 8.360 nan 0.000 0.472 98 N N -1.016 117.504 118.700 -0.300 0.000 2.143 98 N HA 0.060 4.730 4.740 -0.117 0.000 0.229 98 N C 0.290 175.564 175.510 -0.393 0.000 1.294 98 N CA 0.091 52.891 53.050 -0.417 0.000 0.883 98 N CB 0.181 38.480 38.487 -0.314 0.000 1.148 98 N HN 0.295 nan 8.380 nan 0.000 0.511 99 L N 0.121 121.226 121.223 -0.196 0.000 3.730 99 L HA -0.212 4.058 4.340 -0.117 0.000 0.410 99 L C -0.674 176.297 176.870 0.169 0.000 1.234 99 L CA 0.487 55.372 54.840 0.075 0.000 0.911 99 L CB -1.730 40.359 42.059 0.051 0.000 1.942 99 L HN 0.245 nan 8.230 nan 0.000 0.860 100 D N 1.498 121.930 120.400 0.053 0.000 2.424 100 D HA 0.232 4.802 4.640 -0.117 0.000 0.244 100 D C 0.894 177.248 176.300 0.090 0.000 1.134 100 D CA 0.457 54.489 54.000 0.054 0.000 0.881 100 D CB 0.456 41.240 40.800 -0.025 0.000 1.191 100 D HN 0.229 nan 8.370 nan 0.000 0.445 101 R N 1.587 122.095 120.500 0.012 0.000 3.332 101 R HA -0.204 4.066 4.340 -0.117 0.000 0.263 101 R C -0.840 175.462 176.300 0.004 0.000 1.053 101 R CA 0.413 56.429 56.100 -0.139 0.000 0.705 101 R CB -1.906 28.101 30.300 -0.488 0.000 1.166 101 R HN 0.424 nan 8.270 nan 0.000 0.427 102 D N 1.494 121.934 120.400 0.066 0.000 2.558 102 D HA 0.397 4.967 4.640 -0.117 0.000 0.221 102 D C -0.195 176.059 176.300 -0.076 0.000 1.143 102 D CA 0.024 54.005 54.000 -0.031 0.000 1.010 102 D CB 0.178 41.105 40.800 0.212 0.000 1.068 102 D HN 0.412 nan 8.370 nan 0.000 0.511 103 I N 1.012 121.481 120.570 -0.169 0.000 2.841 103 I HA 0.681 4.781 4.170 -0.117 0.000 0.298 103 I C -1.930 174.182 176.117 -0.009 0.000 1.304 103 I CA -0.619 60.666 61.300 -0.023 0.000 1.019 103 I CB 1.780 39.823 38.000 0.072 0.000 1.282 103 I HN 0.278 nan 8.210 nan 0.000 0.432 104 A N 7.069 130.007 122.820 0.197 0.000 2.566 104 A HA 0.765 5.015 4.320 -0.117 0.000 0.297 104 A C -2.127 175.711 177.584 0.423 0.000 1.059 104 A CA -0.495 51.741 52.037 0.332 0.000 0.691 104 A CB 1.579 20.677 19.000 0.163 0.000 1.282 104 A HN 0.609 nan 8.150 nan 0.000 0.401 105 L N 1.629 123.167 121.223 0.525 0.000 2.334 105 L HA 0.741 5.011 4.340 -0.117 0.000 0.273 105 L C -0.373 176.810 176.870 0.523 0.000 1.013 105 L CA -0.443 54.675 54.840 0.463 0.000 0.816 105 L CB 1.974 44.213 42.059 0.299 0.000 1.278 105 L HN 0.757 nan 8.230 nan 0.000 0.431 106 M N 3.131 123.025 119.600 0.491 0.000 2.263 106 M HA 0.394 4.804 4.480 -0.117 0.000 0.295 106 M C -0.939 175.480 176.300 0.197 0.000 1.028 106 M CA -0.673 54.824 55.300 0.328 0.000 0.921 106 M CB 2.395 35.117 32.600 0.203 0.000 1.601 106 M HN 0.401 nan 8.290 nan 0.000 0.440 107 K N 4.077 124.453 120.400 -0.040 0.000 2.235 107 K HA 0.694 4.944 4.320 -0.117 0.000 0.266 107 K C -1.393 175.039 176.600 -0.280 0.000 0.980 107 K CA -0.592 55.330 56.287 -0.609 0.000 0.849 107 K CB 1.296 33.203 32.500 -0.990 0.000 1.098 107 K HN 0.747 nan 8.250 nan 0.000 0.445 108 L N 4.005 125.048 121.223 -0.300 0.000 2.417 108 L HA 0.152 4.422 4.340 -0.117 0.000 0.268 108 L C 1.488 178.273 176.870 -0.141 0.000 1.158 108 L CA -0.360 54.392 54.840 -0.147 0.000 0.819 108 L CB 0.742 42.743 42.059 -0.098 0.000 1.112 108 L HN 0.866 nan 8.230 nan 0.000 0.458 109 K N 1.124 121.476 120.400 -0.080 0.000 2.209 109 K HA -0.049 4.201 4.320 -0.117 0.000 0.204 109 K C -0.174 176.388 176.600 -0.064 0.000 1.048 109 K CA 1.401 57.648 56.287 -0.066 0.000 0.940 109 K CB 0.237 32.714 32.500 -0.039 0.000 0.729 109 K HN 0.435 nan 8.250 nan 0.000 0.451 110 K N -0.231 120.130 120.400 -0.064 0.000 2.542 110 K HA 0.264 4.514 4.320 -0.117 0.000 0.259 110 K C -2.861 173.702 176.600 -0.062 0.000 0.932 110 K CA -2.087 54.166 56.287 -0.058 0.000 0.820 110 K CB 2.231 34.707 32.500 -0.040 0.000 1.345 110 K HN -0.251 nan 8.250 nan 0.000 0.432 111 P HA -0.028 nan 4.420 nan 0.000 0.268 111 P C -0.447 176.808 177.300 -0.076 0.000 1.204 111 P CA -0.515 62.540 63.100 -0.076 0.000 0.768 111 P CB 0.553 32.198 31.700 -0.091 0.000 0.842 112 V N 0.924 120.803 119.914 -0.059 0.000 2.686 112 V HA 0.730 4.780 4.120 -0.117 0.000 0.295 112 V C -0.216 175.737 176.094 -0.235 0.000 1.057 112 V CA -0.786 61.492 62.300 -0.037 0.000 1.012 112 V CB 0.819 32.710 31.823 0.114 0.000 1.006 112 V HN 0.658 nan 8.190 nan 0.000 0.477 113 A N 4.720 127.439 122.820 -0.168 0.000 2.317 113 A HA 0.818 5.068 4.320 -0.117 0.000 0.327 113 A C -0.481 177.074 177.584 -0.048 0.000 1.178 113 A CA -0.599 51.267 52.037 -0.286 0.000 0.817 113 A CB 0.413 19.329 19.000 -0.140 0.000 1.189 113 A HN 0.768 nan 8.150 nan 0.000 0.489 114 F N 1.527 121.507 119.950 0.050 0.000 2.444 114 F HA 0.550 5.005 4.527 -0.121 0.000 0.331 114 F C 1.351 177.191 175.800 0.067 0.000 1.167 114 F CA 0.133 58.176 58.000 0.071 0.000 1.262 114 F CB 0.688 39.742 39.000 0.089 0.000 1.196 114 F HN 0.819 nan 8.300 nan 0.000 0.583 115 S N -0.850 115.025 115.700 0.292 0.000 2.671 115 S HA 0.260 4.660 4.470 -0.117 0.000 0.270 115 S C -0.117 174.455 174.600 -0.047 0.000 1.166 115 S CA -0.762 57.505 58.200 0.112 0.000 0.868 115 S CB 0.915 64.203 63.200 0.146 0.000 1.190 115 S HN 0.302 nan 8.310 nan 0.000 0.494 116 D N 0.019 120.224 120.400 -0.325 0.000 2.264 116 D HA 0.093 4.663 4.640 -0.117 0.000 0.208 116 D C 0.644 176.491 176.300 -0.755 0.000 0.966 116 D CA 1.456 55.068 54.000 -0.647 0.000 0.864 116 D CB -0.293 39.949 40.800 -0.930 0.000 0.933 116 D HN 0.578 nan 8.370 nan 0.000 0.499 117 Y N -0.732 119.557 120.300 -0.018 0.000 2.467 117 Y HA 0.386 4.888 4.550 -0.080 0.000 0.250 117 Y C 0.460 176.340 175.900 -0.033 0.000 1.155 117 Y CA -0.252 57.818 58.100 -0.050 0.000 1.249 117 Y CB 0.698 39.141 38.460 -0.028 0.000 1.146 117 Y HN -0.195 nan 8.280 nan 0.000 0.524 118 I N 0.425 121.067 120.570 0.120 0.000 2.503 118 I HA 0.318 4.418 4.170 -0.117 0.000 0.282 118 I C -1.358 174.838 176.117 0.132 0.000 1.059 118 I CA -0.501 60.892 61.300 0.155 0.000 1.081 118 I CB 1.472 39.630 38.000 0.262 0.000 1.210 118 I HN 0.027 nan 8.210 nan 0.000 0.450 119 H N 6.909 125.892 119.070 -0.145 0.000 3.087 119 H HA 0.412 4.896 4.556 -0.119 0.000 0.348 119 H C -2.904 172.352 175.328 -0.120 0.000 1.092 119 H CA -1.142 54.705 56.048 -0.335 0.000 1.285 119 H CB 3.017 32.667 29.762 -0.186 0.000 1.875 119 H HN 0.190 nan 8.280 nan 0.000 0.512 120 P HA 0.035 nan 4.420 nan 0.000 0.271 120 P C -0.512 176.839 177.300 0.085 0.000 1.218 120 P CA -0.190 62.796 63.100 -0.190 0.000 0.780 120 P CB 1.159 32.650 31.700 -0.349 0.000 0.901 121 V N 3.039 122.952 119.914 -0.001 0.000 2.863 121 V HA 0.265 4.315 4.120 -0.117 0.000 0.307 121 V C -0.224 175.718 176.094 -0.254 0.000 1.061 121 V CA -0.413 61.610 62.300 -0.463 0.000 1.024 121 V CB 1.163 32.425 31.823 -0.934 0.000 1.049 121 V HN 0.661 nan 8.190 nan 0.000 0.471 122 C N 5.228 124.342 119.300 -0.310 0.000 2.398 122 C HA 0.533 4.923 4.460 -0.117 0.000 0.364 122 C C 0.142 175.162 174.990 0.050 0.000 1.219 122 C CA -0.908 58.009 59.018 -0.168 0.000 2.312 122 C CB 0.230 27.711 27.740 -0.432 0.000 2.428 122 C HN 0.745 nan 8.230 nan 0.000 0.564 123 L N 3.939 125.251 121.223 0.148 0.000 2.334 123 L HA 0.371 4.641 4.340 -0.117 0.000 0.277 123 L C -2.057 175.015 176.870 0.337 0.000 1.075 123 L CA -1.362 53.606 54.840 0.213 0.000 0.804 123 L CB 0.571 42.713 42.059 0.139 0.000 1.174 123 L HN 0.402 nan 8.230 nan 0.000 0.438 124 P HA 0.090 nan 4.420 nan 0.000 0.276 124 P C -1.347 176.012 177.300 0.098 0.000 1.230 124 P CA -0.397 62.733 63.100 0.050 0.000 0.776 124 P CB 0.521 32.238 31.700 0.029 0.000 0.888 125 D N 2.217 122.544 120.400 -0.122 0.000 2.294 125 D HA 0.125 4.695 4.640 -0.117 0.000 0.250 125 D C 1.101 177.135 176.300 -0.443 0.000 1.058 125 D CA -0.717 53.249 54.000 -0.056 0.000 0.950 125 D CB 1.509 42.276 40.800 -0.055 0.000 1.158 125 D HN 0.321 nan 8.370 nan 0.000 0.453 126 R N 0.584 120.791 120.500 -0.488 0.000 2.154 126 R HA -0.223 4.047 4.340 -0.117 0.000 0.248 126 R C 1.430 177.311 176.300 -0.698 0.000 1.155 126 R CA 1.862 57.291 56.100 -1.118 0.000 0.979 126 R CB -0.054 30.125 30.300 -0.202 0.000 0.869 126 R HN 0.492 nan 8.270 nan 0.000 0.452 127 E N 0.112 120.072 120.200 -0.400 0.000 2.112 127 E HA -0.035 4.245 4.350 -0.117 0.000 0.190 127 E C 0.383 176.788 176.600 -0.325 0.000 0.979 127 E CA 0.656 56.880 56.400 -0.293 0.000 0.814 127 E CB -0.663 28.925 29.700 -0.187 0.000 0.762 127 E HN 0.149 nan 8.360 nan 0.000 0.460 128 T N 2.764 117.077 114.554 -0.403 0.000 2.792 128 T HA 0.220 4.500 4.350 -0.117 0.000 0.286 128 T C 1.108 175.573 174.700 -0.392 0.000 0.970 128 T CA 0.589 62.414 62.100 -0.458 0.000 1.187 128 T CB 0.094 68.498 68.868 -0.774 0.000 0.915 128 T HN 0.283 nan 8.240 nan 0.000 0.529 129 L N 1.225 122.381 121.223 -0.112 0.000 2.346 129 L HA -0.147 4.123 4.340 -0.117 0.000 0.468 129 L C 0.801 177.571 176.870 -0.166 0.000 0.714 129 L CA 0.469 55.297 54.840 -0.020 0.000 3.079 129 L CB -1.142 40.906 42.059 -0.019 0.000 0.758 129 L HN 0.509 nan 8.230 nan 0.000 0.731 130 L N 2.893 123.959 121.223 -0.261 0.000 2.451 130 L HA 0.153 4.423 4.340 -0.117 0.000 0.272 130 L C 0.104 176.745 176.870 -0.382 0.000 1.258 130 L CA 0.927 55.557 54.840 -0.350 0.000 1.132 130 L CB -0.072 41.746 42.059 -0.401 0.000 1.361 130 L HN 0.281 nan 8.230 nan 0.000 0.438 131 Q N 1.678 121.184 119.800 -0.491 0.000 2.359 131 Q HA 0.509 4.779 4.340 -0.117 0.000 0.274 131 Q C -0.342 175.427 176.000 -0.385 0.000 1.074 131 Q CA -0.834 54.618 55.803 -0.585 0.000 0.810 131 Q CB 2.577 30.671 28.738 -1.073 0.000 1.342 131 Q HN 0.577 nan 8.270 nan 0.000 0.427 132 A N 0.861 123.534 122.820 -0.246 0.000 2.548 132 A HA 0.423 4.673 4.320 -0.117 0.000 0.247 132 A C 1.210 178.775 177.584 -0.031 0.000 1.067 132 A CA 1.305 53.270 52.037 -0.120 0.000 0.757 132 A CB -0.706 18.233 19.000 -0.101 0.000 0.996 132 A HN 1.065 nan 8.150 nan 0.000 0.504 133 G N 1.212 110.034 108.800 0.037 0.000 2.345 133 G HA2 -0.228 3.662 3.960 -0.117 0.000 0.218 133 G HA3 -0.228 3.662 3.960 -0.117 0.000 0.218 133 G C 0.151 175.193 174.900 0.237 0.000 1.058 133 G CA 0.220 45.399 45.100 0.131 0.000 0.632 133 G HN 0.798 nan 8.290 nan 0.000 0.508 134 Y N 2.029 122.304 120.300 -0.042 0.000 2.511 134 Y HA 0.537 5.017 4.550 -0.117 0.000 0.332 134 Y C 1.129 177.017 175.900 -0.020 0.000 1.177 134 Y CA -0.460 57.616 58.100 -0.040 0.000 1.422 134 Y CB 0.498 38.921 38.460 -0.061 0.000 1.271 134 Y HN 0.174 nan 8.280 nan 0.000 0.550 135 K N 1.528 121.984 120.400 0.094 0.000 2.172 135 K HA 0.615 4.865 4.320 -0.117 0.000 0.276 135 K C 0.311 176.903 176.600 -0.014 0.000 1.013 135 K CA -0.355 55.951 56.287 0.031 0.000 0.913 135 K CB 1.139 33.639 32.500 -0.000 0.000 1.055 135 K HN 0.897 nan 8.250 nan 0.000 0.461 136 G N 1.397 110.121 108.800 -0.126 0.000 2.788 136 G HA2 0.596 4.486 3.960 -0.117 0.000 0.293 136 G HA3 0.596 4.486 3.960 -0.117 0.000 0.293 136 G C -1.478 173.061 174.900 -0.600 0.000 1.305 136 G CA -0.625 44.118 45.100 -0.595 0.000 1.005 136 G HN 0.505 nan 8.290 nan 0.000 0.496 137 R N -0.658 119.446 120.500 -0.659 0.000 2.621 137 R HA 0.633 4.903 4.340 -0.117 0.000 0.292 137 R C -1.419 174.710 176.300 -0.286 0.000 0.969 137 R CA -0.398 55.520 56.100 -0.304 0.000 0.887 137 R CB 2.123 32.389 30.300 -0.057 0.000 1.180 137 R HN 0.385 nan 8.270 nan 0.000 0.450 138 V N 3.125 122.974 119.914 -0.109 0.000 2.628 138 V HA 0.617 4.666 4.120 -0.117 0.000 0.306 138 V C -0.344 175.753 176.094 0.004 0.000 1.045 138 V CA -0.631 61.685 62.300 0.027 0.000 0.905 138 V CB 1.884 33.817 31.823 0.184 0.000 0.997 138 V HN 1.007 nan 8.190 nan 0.000 0.436 139 T N 0.374 114.933 114.554 0.009 0.000 2.906 139 T HA 0.950 5.229 4.350 -0.117 0.000 0.295 139 T C -0.203 174.426 174.700 -0.119 0.000 1.061 139 T CA -0.364 61.675 62.100 -0.100 0.000 1.000 139 T CB 2.113 70.877 68.868 -0.173 0.000 1.103 139 T HN 1.383 nan 8.240 nan 0.000 0.486 140 G N -0.193 108.459 108.800 -0.248 0.000 2.466 140 G HA2 0.435 4.325 3.960 -0.117 0.000 0.291 140 G HA3 0.435 4.325 3.960 -0.117 0.000 0.291 140 G C -1.218 173.510 174.900 -0.287 0.000 1.460 140 G CA -0.841 44.133 45.100 -0.209 0.000 0.791 140 G HN 0.665 nan 8.290 nan 0.000 0.505 141 W N 1.125 122.442 121.300 0.029 0.000 3.102 141 W HA 0.368 4.960 4.660 -0.114 0.000 0.401 141 W C 1.065 177.598 176.519 0.023 0.000 1.070 141 W CA -0.151 57.199 57.345 0.009 0.000 1.921 141 W CB 0.812 30.279 29.460 0.011 0.000 1.118 141 W HN 0.790 nan 8.180 nan 0.000 0.647 142 G N 1.244 110.159 108.800 0.192 0.000 2.611 142 G HA2 -0.017 3.873 3.960 -0.117 0.000 0.273 142 G HA3 -0.017 3.873 3.960 -0.117 0.000 0.273 142 G C 0.086 175.031 174.900 0.075 0.000 1.305 142 G CA -0.426 44.762 45.100 0.146 0.000 1.010 142 G HN -0.104 nan 8.290 nan 0.000 0.509 143 N N -1.136 117.604 118.700 0.067 0.000 2.294 143 N HA 0.004 4.674 4.740 -0.117 0.000 0.248 143 N C 1.269 176.728 175.510 -0.085 0.000 1.242 143 N CA 0.087 53.122 53.050 -0.025 0.000 0.848 143 N CB 0.765 39.305 38.487 0.088 0.000 1.084 143 N HN 0.340 nan 8.380 nan 0.000 0.457 144 L N 0.850 121.935 121.223 -0.231 0.000 2.556 144 L HA 0.239 4.509 4.340 -0.117 0.000 0.226 144 L C 0.422 177.181 176.870 -0.184 0.000 1.089 144 L CA 0.591 55.317 54.840 -0.189 0.000 0.864 144 L CB 0.078 42.007 42.059 -0.217 0.000 1.067 144 L HN 0.327 nan 8.230 nan 0.000 0.477 145 K N -0.129 120.102 120.400 -0.282 0.000 2.443 145 K HA 0.133 4.382 4.320 -0.117 0.000 0.252 145 K C 0.451 177.143 176.600 0.154 0.000 0.933 145 K CA -0.336 55.895 56.287 -0.094 0.000 0.792 145 K CB 2.660 35.092 32.500 -0.114 0.000 1.185 145 K HN -0.129 nan 8.250 nan 0.000 0.425 146 E N 1.214 121.526 120.200 0.188 0.000 2.136 146 E HA -0.203 4.077 4.350 -0.117 0.000 0.202 146 E C -0.218 176.619 176.600 0.394 0.000 1.019 146 E CA 1.449 57.982 56.400 0.222 0.000 0.819 146 E CB 0.273 30.067 29.700 0.156 0.000 0.739 146 E HN 0.438 nan 8.360 nan 0.000 0.458 147 T N -1.490 113.367 114.554 0.505 0.000 2.893 147 T HA 0.429 4.709 4.350 -0.117 0.000 0.337 147 T C -2.107 173.030 174.700 0.727 0.000 1.587 147 T CA -0.380 62.104 62.100 0.640 0.000 1.066 147 T CB 0.551 69.475 68.868 0.092 0.000 1.414 147 T HN 0.412 nan 8.240 nan 0.000 0.488 151 Q N 0.612 120.253 119.800 -0.264 0.000 2.337 151 Q HA 0.500 4.770 4.340 -0.117 0.000 0.270 151 Q C -2.617 173.352 176.000 -0.051 0.000 1.043 151 Q CA -1.707 54.036 55.803 -0.100 0.000 0.794 151 Q CB 2.908 31.649 28.738 0.006 0.000 1.281 151 Q HN 0.378 nan 8.270 nan 0.000 0.446 152 P HA 0.036 nan 4.420 nan 0.000 0.274 152 P C 0.097 177.422 177.300 0.042 0.000 1.246 152 P CA -0.313 62.792 63.100 0.009 0.000 0.795 152 P CB 0.962 32.682 31.700 0.034 0.000 1.006 153 S N -0.918 114.797 115.700 0.025 0.000 2.502 153 S HA 0.188 4.588 4.470 -0.117 0.000 0.215 153 S C 0.588 175.204 174.600 0.027 0.000 1.009 153 S CA -0.006 58.208 58.200 0.023 0.000 0.908 153 S CB -0.006 63.196 63.200 0.004 0.000 0.801 153 S HN 0.242 nan 8.310 nan 0.000 0.505 154 V N 2.035 121.956 119.914 0.011 0.000 2.823 154 V HA 0.503 4.553 4.120 -0.117 0.000 0.312 154 V C -0.517 175.514 176.094 -0.105 0.000 1.072 154 V CA -1.254 60.974 62.300 -0.120 0.000 0.937 154 V CB 1.971 33.674 31.823 -0.200 0.000 1.013 154 V HN 0.523 nan 8.190 nan 0.000 0.430 155 L N 5.149 126.196 121.223 -0.293 0.000 2.578 155 L HA 0.132 4.402 4.340 -0.117 0.000 0.279 155 L C 0.132 176.793 176.870 -0.349 0.000 1.227 155 L CA 1.056 55.494 54.840 -0.671 0.000 0.900 155 L CB 0.264 41.830 42.059 -0.821 0.000 1.144 155 L HN 0.626 nan 8.230 nan 0.000 0.496 156 Q N 4.474 124.079 119.800 -0.326 0.000 2.248 156 Q HA 0.725 4.995 4.340 -0.117 0.000 0.263 156 Q C -0.858 175.049 176.000 -0.156 0.000 1.007 156 Q CA -0.678 55.026 55.803 -0.166 0.000 0.877 156 Q CB 2.150 30.826 28.738 -0.103 0.000 1.315 156 Q HN 0.588 nan 8.270 nan 0.000 0.454 157 V N -2.309 117.550 119.914 -0.091 0.000 3.007 157 V HA 0.908 4.958 4.120 -0.117 0.000 0.311 157 V C -0.627 175.452 176.094 -0.024 0.000 1.120 157 V CA -0.938 61.320 62.300 -0.071 0.000 0.980 157 V CB 2.154 33.934 31.823 -0.071 0.000 1.033 157 V HN 0.475 nan 8.190 nan 0.000 0.429 158 V N 1.603 121.512 119.914 -0.008 0.000 2.950 158 V HA 0.537 4.586 4.120 -0.117 0.000 0.295 158 V C -1.615 174.490 176.094 0.018 0.000 1.297 158 V CA -0.375 61.943 62.300 0.031 0.000 0.962 158 V CB 2.481 34.340 31.823 0.060 0.000 1.081 158 V HN 1.054 nan 8.190 nan 0.000 0.432 159 N N 6.124 124.852 118.700 0.045 0.000 2.426 159 N HA 0.643 5.313 4.740 -0.117 0.000 0.257 159 N C -1.024 174.501 175.510 0.025 0.000 1.002 159 N CA -0.057 53.008 53.050 0.024 0.000 0.942 159 N CB 1.471 39.997 38.487 0.065 0.000 1.112 159 N HN 0.574 nan 8.380 nan 0.000 0.499 160 L N 3.326 124.511 121.223 -0.065 0.000 2.381 160 L HA 0.572 4.841 4.340 -0.117 0.000 0.268 160 L C -2.320 174.465 176.870 -0.140 0.000 0.997 160 L CA -2.072 52.665 54.840 -0.172 0.000 0.818 160 L CB 2.769 44.820 42.059 -0.013 0.000 1.310 160 L HN 0.209 nan 8.230 nan 0.000 0.416 161 P HA 0.191 nan 4.420 nan 0.000 0.279 161 P C -0.694 176.581 177.300 -0.042 0.000 1.239 161 P CA -0.434 62.590 63.100 -0.126 0.000 0.789 161 P CB 0.742 32.336 31.700 -0.177 0.000 0.933 162 I N 2.692 123.272 120.570 0.016 0.000 2.556 162 I HA 0.071 4.170 4.170 -0.117 0.000 0.284 162 I C 0.502 176.570 176.117 -0.083 0.000 1.114 162 I CA -0.312 60.964 61.300 -0.040 0.000 1.418 162 I CB 0.275 38.214 38.000 -0.102 0.000 1.394 162 I HN 0.060 nan 8.210 nan 0.000 0.552 163 V N 6.533 126.367 119.914 -0.133 0.000 2.427 163 V HA 0.191 4.240 4.120 -0.117 0.000 0.286 163 V C 0.149 176.133 176.094 -0.183 0.000 1.034 163 V CA -0.959 61.219 62.300 -0.203 0.000 0.893 163 V CB 1.463 33.039 31.823 -0.411 0.000 0.982 163 V HN 0.669 nan 8.190 nan 0.000 0.452 164 E N 3.706 123.819 120.200 -0.145 0.000 2.437 164 E HA 0.083 4.363 4.350 -0.117 0.000 0.263 164 E C 1.169 177.706 176.600 -0.104 0.000 1.030 164 E CA 0.015 56.352 56.400 -0.106 0.000 0.934 164 E CB 0.284 29.934 29.700 -0.083 0.000 0.943 164 E HN 0.378 nan 8.360 nan 0.000 0.444 165 R N 2.795 123.264 120.500 -0.052 0.000 2.136 165 R HA -0.193 4.077 4.340 -0.117 0.000 0.242 165 R C -0.781 175.519 176.300 -0.000 0.000 1.131 165 R CA 2.195 58.291 56.100 -0.006 0.000 0.937 165 R CB -1.736 28.578 30.300 0.024 0.000 0.863 165 R HN 0.542 nan 8.270 nan 0.000 0.435 166 P HA -0.138 nan 4.420 nan 0.000 0.215 166 P C 1.696 178.994 177.300 -0.004 0.000 1.163 166 P CA 1.398 64.501 63.100 0.004 0.000 0.894 166 P CB -0.286 31.414 31.700 -0.000 0.000 0.791 167 V N 0.003 119.884 119.914 -0.055 0.000 2.282 167 V HA -0.323 3.727 4.120 -0.117 0.000 0.249 167 V C 2.777 178.795 176.094 -0.126 0.000 1.057 167 V CA 2.294 64.531 62.300 -0.106 0.000 1.032 167 V CB -2.030 29.652 31.823 -0.235 0.000 0.645 167 V HN 0.171 nan 8.190 nan 0.000 0.447 168 c N -0.286 118.211 118.600 -0.171 0.000 2.398 168 c HA -0.217 4.282 4.570 -0.117 0.000 0.276 168 c C 2.834 177.084 174.090 0.267 0.000 1.222 168 c CA 1.485 57.799 56.329 -0.024 0.000 1.746 168 c CB -1.032 41.481 42.510 0.006 0.000 2.039 168 c HN 0.550 nan 8.230 nan 0.000 0.470 169 K N 0.491 120.991 120.400 0.167 0.000 2.057 169 K HA -0.126 4.124 4.320 -0.117 0.000 0.207 169 K C 1.329 178.013 176.600 0.140 0.000 1.049 169 K CA 1.566 57.946 56.287 0.156 0.000 0.931 169 K CB -0.153 32.407 32.500 0.100 0.000 0.714 169 K HN 0.431 nan 8.250 nan 0.000 0.440 170 D N -0.616 119.855 120.400 0.119 0.000 2.363 170 D HA -0.061 4.509 4.640 -0.117 0.000 0.220 170 D C 1.518 177.915 176.300 0.161 0.000 0.994 170 D CA 0.674 54.743 54.000 0.115 0.000 0.890 170 D CB 0.214 41.066 40.800 0.088 0.000 0.906 170 D HN 0.200 nan 8.370 nan 0.000 0.530 171 S N -1.558 114.283 115.700 0.235 0.000 2.527 171 S HA 0.028 4.427 4.470 -0.117 0.000 0.222 171 S C 1.031 175.787 174.600 0.261 0.000 0.985 171 S CA 0.116 58.501 58.200 0.310 0.000 0.921 171 S CB 0.403 63.928 63.200 0.541 0.000 0.772 171 S HN 0.092 nan 8.310 nan 0.000 0.529 172 T N -0.334 114.354 114.554 0.223 0.000 2.812 172 T HA 0.512 4.791 4.350 -0.117 0.000 0.294 172 T C 0.097 174.856 174.700 0.098 0.000 1.159 172 T CA -0.824 61.376 62.100 0.168 0.000 1.008 172 T CB 1.666 70.649 68.868 0.192 0.000 1.289 172 T HN 0.106 nan 8.240 nan 0.000 0.514 173 R N 0.466 121.001 120.500 0.058 0.000 2.223 173 R HA 0.351 4.621 4.340 -0.117 0.000 0.198 173 R C 0.463 176.752 176.300 -0.018 0.000 0.984 173 R CA 0.161 56.273 56.100 0.019 0.000 1.018 173 R CB -0.003 30.299 30.300 0.004 0.000 0.945 173 R HN 0.526 nan 8.270 nan 0.000 0.479 174 I N 1.423 121.972 120.570 -0.035 0.000 2.696 174 I HA 0.007 4.107 4.170 -0.117 0.000 0.284 174 I C 0.798 176.877 176.117 -0.063 0.000 1.129 174 I CA -0.145 61.085 61.300 -0.117 0.000 1.410 174 I CB 0.478 38.306 38.000 -0.287 0.000 1.399 174 I HN -0.064 nan 8.210 nan 0.000 0.579 175 R N 6.253 126.701 120.500 -0.087 0.000 2.309 175 R HA 0.242 4.512 4.340 -0.117 0.000 0.331 175 R C -0.639 175.649 176.300 -0.021 0.000 1.116 175 R CA -0.482 55.589 56.100 -0.049 0.000 0.970 175 R CB 0.059 30.316 30.300 -0.072 0.000 1.024 175 R HN 0.453 nan 8.270 nan 0.000 0.472 176 I N 3.816 124.409 120.570 0.039 0.000 2.519 176 I HA 0.115 4.215 4.170 -0.117 0.000 0.287 176 I C 1.094 177.268 176.117 0.094 0.000 1.047 176 I CA 0.000 61.364 61.300 0.107 0.000 1.381 176 I CB 1.051 39.161 38.000 0.183 0.000 1.417 176 I HN 0.627 nan 8.210 nan 0.000 0.540 177 T N 0.432 115.057 114.554 0.118 0.000 2.927 177 T HA 0.323 4.603 4.350 -0.117 0.000 0.286 177 T C 0.581 175.347 174.700 0.109 0.000 1.040 177 T CA -0.628 61.521 62.100 0.081 0.000 1.010 177 T CB 1.951 70.847 68.868 0.047 0.000 1.177 177 T HN 0.465 nan 8.240 nan 0.000 0.546 178 D N 0.614 121.056 120.400 0.070 0.000 2.310 178 D HA -0.023 4.546 4.640 -0.117 0.000 0.212 178 D C 1.050 177.392 176.300 0.069 0.000 0.965 178 D CA 0.678 54.712 54.000 0.057 0.000 0.879 178 D CB -0.087 40.712 40.800 -0.000 0.000 0.921 178 D HN 0.519 nan 8.370 nan 0.000 0.510 179 N N 0.045 118.800 118.700 0.092 0.000 2.362 179 N HA 0.073 4.743 4.740 -0.117 0.000 0.204 179 N C 0.244 175.901 175.510 0.245 0.000 1.166 179 N CA 0.219 53.352 53.050 0.138 0.000 0.831 179 N CB 0.575 39.096 38.487 0.057 0.000 1.008 179 N HN 0.270 nan 8.380 nan 0.000 0.472 180 M N 0.241 120.004 119.600 0.272 0.000 2.619 180 M HA 0.500 4.909 4.480 -0.117 0.000 0.297 180 M C -1.288 175.216 176.300 0.340 0.000 1.229 180 M CA -1.061 54.397 55.300 0.263 0.000 0.860 180 M CB 2.555 35.335 32.600 0.300 0.000 1.741 180 M HN -0.033 nan 8.290 nan 0.000 0.462 181 F N -0.003 120.037 119.950 0.150 0.000 2.631 181 F HA 0.858 5.315 4.527 -0.118 0.000 0.308 181 F C -1.045 174.679 175.800 -0.126 0.000 1.097 181 F CA -1.503 56.492 58.000 -0.008 0.000 0.952 181 F CB 0.732 39.664 39.000 -0.113 0.000 1.307 181 F HN 0.829 nan 8.300 nan 0.000 0.450 182 c N 1.905 120.380 118.600 -0.209 0.000 2.562 182 c HA 1.031 5.531 4.570 -0.117 0.000 0.332 182 c C -0.400 173.550 174.090 -0.233 0.000 1.201 182 c CA -0.046 55.903 56.329 -0.633 0.000 1.803 182 c CB 0.735 42.342 42.510 -1.505 0.000 2.328 182 c HN 1.536 nan 8.230 nan 0.000 0.500 183 A N 1.377 124.122 122.820 -0.123 0.000 2.486 183 A HA 0.750 5.000 4.320 -0.117 0.000 0.300 183 A C -1.492 176.161 177.584 0.114 0.000 1.048 183 A CA -0.428 51.613 52.037 0.007 0.000 0.696 183 A CB 0.691 19.681 19.000 -0.017 0.000 1.278 183 A HN 0.883 nan 8.150 nan 0.000 0.405 184 Y N 1.215 121.607 120.300 0.153 0.000 2.300 184 Y HA 0.280 4.759 4.550 -0.118 0.000 0.328 184 Y C 1.563 177.564 175.900 0.168 0.000 1.270 184 Y CA -0.149 58.035 58.100 0.139 0.000 1.352 184 Y CB 1.047 39.550 38.460 0.072 0.000 1.286 184 Y HN 0.632 nan 8.280 nan 0.000 0.536 185 K N 1.002 121.624 120.400 0.369 0.000 2.400 185 K HA 0.006 4.256 4.320 -0.117 0.000 0.194 185 K C -0.191 176.505 176.600 0.161 0.000 1.033 185 K CA 0.249 56.705 56.287 0.281 0.000 1.021 185 K CB -0.014 32.630 32.500 0.240 0.000 0.808 185 K HN 0.591 nan 8.250 nan 0.000 0.505 186 K N 1.559 121.797 120.400 -0.270 0.000 7.247 186 K HA -0.213 4.037 4.320 -0.117 0.000 0.645 186 K C -0.258 176.140 176.600 -0.337 0.000 2.569 186 K CA 1.007 56.977 56.287 -0.528 0.000 1.924 186 K CB -0.028 31.700 32.500 -1.286 0.000 1.930 186 K HN 0.272 nan 8.250 nan 0.000 0.292 187 R N 0.259 120.682 120.500 -0.127 0.000 2.930 187 R HA 0.802 5.072 4.340 -0.117 0.000 0.257 187 R C 0.172 176.580 176.300 0.181 0.000 1.107 187 R CA -0.535 55.611 56.100 0.076 0.000 0.999 187 R CB 2.090 32.408 30.300 0.031 0.000 1.209 187 R HN 0.860 nan 8.270 nan 0.000 0.486 188 G N 0.782 109.679 108.800 0.162 0.000 2.326 188 G HA2 0.253 4.143 3.960 -0.117 0.000 0.478 188 G HA3 0.253 4.143 3.960 -0.117 0.000 0.478 188 G C -2.027 172.953 174.900 0.133 0.000 1.551 188 G CA -0.625 44.564 45.100 0.147 0.000 0.946 188 G HN 0.614 nan 8.290 nan 0.000 0.671 189 D N -0.702 119.762 120.400 0.106 0.000 2.755 189 D HA 0.719 5.289 4.640 -0.117 0.000 0.277 189 D C 0.273 176.635 176.300 0.103 0.000 1.261 189 D CA 0.640 54.706 54.000 0.109 0.000 0.759 189 D CB 1.304 42.151 40.800 0.079 0.000 1.279 189 D HN 1.295 nan 8.370 nan 0.000 0.420 190 A N 0.121 123.012 122.820 0.118 0.000 2.313 190 A HA 0.670 4.920 4.320 -0.117 0.000 0.261 190 A C 0.087 177.724 177.584 0.089 0.000 1.090 190 A CA -0.086 52.016 52.037 0.110 0.000 0.807 190 A CB 0.523 19.594 19.000 0.117 0.000 1.055 190 A HN 0.693 nan 8.150 nan 0.000 0.492 191 c N -0.746 117.910 118.600 0.094 0.000 3.340 191 c HA 0.547 5.047 4.570 -0.117 0.000 0.333 191 c C -0.033 174.133 174.090 0.126 0.000 1.464 191 c CA -0.533 55.857 56.329 0.103 0.000 1.337 191 c CB 0.948 43.510 42.510 0.086 0.000 1.740 191 c HN 1.037 nan 8.230 nan 0.000 0.450 192 E N 0.217 120.505 120.200 0.146 0.000 2.694 192 E HA 0.339 4.619 4.350 -0.117 0.000 0.250 192 E C 1.018 177.716 176.600 0.163 0.000 0.963 192 E CA 1.751 58.248 56.400 0.163 0.000 0.949 192 E CB -0.079 29.733 29.700 0.187 0.000 0.911 192 E HN 1.333 nan 8.360 nan 0.000 0.500 193 G N 4.222 113.124 108.800 0.169 0.000 2.195 193 G HA2 -0.220 3.670 3.960 -0.117 0.000 0.224 193 G HA3 -0.220 3.670 3.960 -0.117 0.000 0.224 193 G C 0.589 175.604 174.900 0.191 0.000 0.990 193 G CA 0.214 45.421 45.100 0.179 0.000 0.639 193 G HN 0.648 nan 8.290 nan 0.000 0.514 194 D N 0.908 121.410 120.400 0.170 0.000 2.271 194 D HA 0.156 4.726 4.640 -0.117 0.000 0.206 194 D C 1.530 177.930 176.300 0.165 0.000 0.967 194 D CA 0.814 54.908 54.000 0.158 0.000 0.867 194 D CB -0.030 40.847 40.800 0.129 0.000 0.960 194 D HN 0.361 nan 8.370 nan 0.000 0.509 195 S N -0.573 115.236 115.700 0.180 0.000 2.561 195 S HA 0.270 4.670 4.470 -0.117 0.000 0.294 195 S C 1.554 176.221 174.600 0.112 0.000 1.294 195 S CA 0.889 59.200 58.200 0.185 0.000 1.055 195 S CB 0.827 64.199 63.200 0.287 0.000 0.819 195 S HN 0.483 nan 8.310 nan 0.000 0.503 196 G N 1.757 110.605 108.800 0.081 0.000 2.234 196 G HA2 -0.198 3.692 3.960 -0.117 0.000 0.260 196 G HA3 -0.198 3.692 3.960 -0.117 0.000 0.260 196 G C 0.425 175.415 174.900 0.150 0.000 0.987 196 G CA 0.046 45.190 45.100 0.074 0.000 0.625 196 G HN 1.131 nan 8.290 nan 0.000 0.532 197 G N 0.340 109.245 108.800 0.175 0.000 2.616 197 G HA2 0.611 4.501 3.960 -0.117 0.000 0.268 197 G HA3 0.611 4.501 3.960 -0.117 0.000 0.268 197 G C -2.359 172.685 174.900 0.240 0.000 1.213 197 G CA -0.512 44.708 45.100 0.199 0.000 0.926 197 G HN 0.280 nan 8.290 nan 0.000 0.523 198 P HA 0.283 nan 4.420 nan 0.000 0.288 198 P C -1.239 176.224 177.300 0.272 0.000 1.267 198 P CA -0.551 62.700 63.100 0.251 0.000 0.815 198 P CB 1.252 33.070 31.700 0.197 0.000 0.989 199 F N 4.968 125.016 119.950 0.163 0.000 2.325 199 F HA 0.409 4.866 4.527 -0.116 0.000 0.369 199 F C -0.639 175.218 175.800 0.096 0.000 1.095 199 F CA -0.908 57.142 58.000 0.083 0.000 1.082 199 F CB 0.419 39.375 39.000 -0.073 0.000 1.289 199 F HN 0.120 nan 8.300 nan 0.000 0.462 200 V N 4.225 124.053 119.914 -0.142 0.000 2.815 200 V HA 0.699 4.748 4.120 -0.117 0.000 0.314 200 V C -0.608 175.504 176.094 0.031 0.000 1.064 200 V CA -0.922 61.412 62.300 0.057 0.000 0.952 200 V CB 2.051 33.929 31.823 0.092 0.000 1.020 200 V HN 0.756 nan 8.190 nan 0.000 0.439 201 M N 2.854 122.550 119.600 0.160 0.000 2.464 201 M HA 0.516 4.926 4.480 -0.117 0.000 0.308 201 M C -0.681 175.531 176.300 -0.147 0.000 1.127 201 M CA -0.581 54.738 55.300 0.031 0.000 0.913 201 M CB 2.605 35.228 32.600 0.038 0.000 1.689 201 M HN 0.721 nan 8.290 nan 0.000 0.445 202 K N 1.531 121.556 120.400 -0.625 0.000 2.234 202 K HA 0.307 4.557 4.320 -0.117 0.000 0.277 202 K C 0.184 176.522 176.600 -0.436 0.000 1.038 202 K CA -0.007 55.670 56.287 -1.016 0.000 0.888 202 K CB 1.548 33.062 32.500 -1.644 0.000 1.091 202 K HN 0.825 nan 8.250 nan 0.000 0.467 203 S N 3.586 119.160 115.700 -0.211 0.000 2.110 203 S HA -0.148 4.252 4.470 -0.117 0.000 0.152 203 S C 1.059 175.577 174.600 -0.136 0.000 1.404 203 S CA 1.316 59.471 58.200 -0.076 0.000 2.390 203 S CB -0.370 62.902 63.200 0.120 0.000 0.276 203 S HN 0.987 nan 8.310 nan 0.000 0.349 204 N N 1.117 119.818 118.700 0.001 0.000 2.178 204 N HA -0.447 4.223 4.740 -0.117 0.000 0.229 204 N C 0.293 175.793 175.510 -0.015 0.000 1.390 204 N CA 1.625 54.682 53.050 0.011 0.000 0.820 204 N CB -2.044 36.475 38.487 0.052 0.000 1.303 204 N HN 1.003 nan 8.380 nan 0.000 0.628 205 N N -0.863 117.805 118.700 -0.053 0.000 2.725 205 N HA -0.266 4.403 4.740 -0.117 0.000 0.249 205 N C -0.983 174.444 175.510 -0.139 0.000 1.103 205 N CA 0.993 53.976 53.050 -0.112 0.000 0.707 205 N CB -0.874 37.563 38.487 -0.082 0.000 1.043 205 N HN 0.522 nan 8.380 nan 0.000 0.553 206 R N -0.536 119.875 120.500 -0.150 0.000 2.598 206 R HA 0.361 4.631 4.340 -0.117 0.000 0.279 206 R C -0.656 175.428 176.300 -0.359 0.000 0.984 206 R CA -0.487 55.486 56.100 -0.211 0.000 0.999 206 R CB 0.601 30.684 30.300 -0.361 0.000 1.114 206 R HN 0.172 nan 8.270 nan 0.000 0.493 207 W N 1.575 122.685 121.300 -0.317 0.000 2.351 207 W HA 0.286 4.880 4.660 -0.110 0.000 0.311 207 W C -0.480 175.695 176.519 -0.574 0.000 1.168 207 W CA 0.005 57.151 57.345 -0.332 0.000 1.200 207 W CB 0.577 29.861 29.460 -0.294 0.000 1.221 207 W HN 0.397 nan 8.180 nan 0.000 0.519 208 Y N 1.032 121.321 120.300 -0.018 0.000 2.468 208 Y HA 0.246 4.727 4.550 -0.116 0.000 0.342 208 Y C 0.062 175.934 175.900 -0.047 0.000 1.021 208 Y CA -1.404 56.657 58.100 -0.065 0.000 1.079 208 Y CB 1.959 40.391 38.460 -0.046 0.000 1.226 208 Y HN 0.314 nan 8.280 nan 0.000 0.460 209 Q N 3.081 122.951 119.800 0.117 0.000 2.430 209 Q HA 0.245 4.515 4.340 -0.117 0.000 0.245 209 Q C -0.082 176.047 176.000 0.216 0.000 1.021 209 Q CA -0.457 55.416 55.803 0.117 0.000 0.867 209 Q CB 0.587 29.343 28.738 0.030 0.000 1.210 209 Q HN 0.752 nan 8.270 nan 0.000 0.487 210 M N 1.636 121.402 119.600 0.275 0.000 2.193 210 M HA 0.213 4.622 4.480 -0.117 0.000 0.265 210 M C 0.893 177.373 176.300 0.301 0.000 1.071 210 M CA 0.853 56.273 55.300 0.200 0.000 1.140 210 M CB -0.471 32.213 32.600 0.141 0.000 1.369 210 M HN 0.586 nan 8.290 nan 0.000 0.423 211 G N 0.065 109.172 108.800 0.512 0.000 2.630 211 G HA2 0.725 4.615 3.960 -0.117 0.000 0.296 211 G HA3 0.725 4.615 3.960 -0.117 0.000 0.296 211 G C -1.314 173.830 174.900 0.406 0.000 1.285 211 G CA -0.588 44.798 45.100 0.477 0.000 0.958 211 G HN 0.166 nan 8.290 nan 0.000 0.479 212 I N 0.580 121.344 120.570 0.323 0.000 2.466 212 I HA 0.218 4.318 4.170 -0.117 0.000 0.289 212 I C -0.073 176.178 176.117 0.223 0.000 1.026 212 I CA -1.003 60.464 61.300 0.279 0.000 1.078 212 I CB 2.402 40.517 38.000 0.192 0.000 1.249 212 I HN 0.124 nan 8.210 nan 0.000 0.429 213 V N 5.162 125.218 119.914 0.237 0.000 2.452 213 V HA -0.060 3.990 4.120 -0.117 0.000 0.286 213 V C 0.949 177.055 176.094 0.019 0.000 0.995 213 V CA 0.767 63.063 62.300 -0.006 0.000 1.116 213 V CB 0.400 32.298 31.823 0.125 0.000 0.954 213 V HN 0.990 nan 8.190 nan 0.000 0.473 214 S N 5.527 121.121 115.700 -0.176 0.000 2.877 214 S HA 0.318 4.718 4.470 -0.117 0.000 0.230 214 S C 0.085 174.816 174.600 0.220 0.000 0.999 214 S CA 0.088 58.369 58.200 0.136 0.000 0.866 214 S CB 0.572 63.877 63.200 0.175 0.000 0.819 214 S HN 0.889 nan 8.310 nan 0.000 0.607 215 W N -0.340 120.905 121.300 -0.091 0.000 2.989 215 W HA 0.621 5.210 4.660 -0.118 0.000 0.344 215 W C -0.554 175.983 176.519 0.030 0.000 1.233 215 W CA -0.576 56.728 57.345 -0.069 0.000 1.187 215 W CB 0.323 29.712 29.460 -0.119 0.000 1.443 215 W HN 0.531 nan 8.180 nan 0.000 0.573 216 G N 0.457 109.444 108.800 0.312 0.000 2.495 216 G HA2 0.497 4.386 3.960 -0.117 0.000 0.294 216 G HA3 0.497 4.386 3.960 -0.117 0.000 0.294 216 G C -2.060 173.020 174.900 0.301 0.000 1.397 216 G CA -0.856 44.365 45.100 0.202 0.000 0.790 216 G HN 0.495 nan 8.290 nan 0.000 0.486 220 c N 1.008 119.659 118.600 0.085 0.000 3.114 220 c HA 0.764 5.264 4.570 -0.117 0.000 0.215 220 c C 0.154 174.277 174.090 0.056 0.000 1.759 220 c CA -0.606 55.768 56.329 0.076 0.000 1.455 220 c CB -1.719 40.845 42.510 0.091 0.000 2.528 220 c HN 0.633 nan 8.230 nan 0.000 0.511 221 R N -0.295 120.201 120.500 -0.007 0.000 3.466 221 R HA 0.155 4.425 4.340 -0.117 0.000 0.262 221 R C -2.256 174.006 176.300 -0.064 0.000 0.997 221 R CA -0.764 55.328 56.100 -0.014 0.000 0.978 221 R CB 0.363 30.666 30.300 0.005 0.000 1.256 221 R HN 0.085 nan 8.270 nan 0.000 0.536 222 D N 0.776 121.151 120.400 -0.042 0.000 2.424 222 D HA 0.243 4.813 4.640 -0.117 0.000 0.244 222 D C 1.333 177.585 176.300 -0.080 0.000 1.134 222 D CA 1.931 55.895 54.000 -0.059 0.000 0.881 222 D CB 1.032 41.822 40.800 -0.016 0.000 1.191 222 D HN 0.771 nan 8.370 nan 0.000 0.445 223 G N 1.836 110.553 108.800 -0.139 0.000 2.153 223 G HA2 -0.271 3.619 3.960 -0.117 0.000 0.252 223 G HA3 -0.271 3.619 3.960 -0.117 0.000 0.252 223 G C 0.262 175.043 174.900 -0.199 0.000 0.994 223 G CA 0.323 45.365 45.100 -0.097 0.000 0.698 223 G HN 0.452 nan 8.290 nan 0.000 0.521 224 K N -0.986 119.159 120.400 -0.426 0.000 2.395 224 K HA 0.714 4.964 4.320 -0.117 0.000 0.247 224 K C -0.989 175.176 176.600 -0.725 0.000 0.973 224 K CA -0.739 55.365 56.287 -0.304 0.000 0.828 224 K CB 1.976 34.455 32.500 -0.036 0.000 1.272 224 K HN 0.157 nan 8.250 nan 0.000 0.439 225 Y N -1.354 118.951 120.300 0.008 0.000 2.609 225 Y HA 0.440 4.920 4.550 -0.117 0.000 0.342 225 Y C 0.634 176.371 175.900 -0.271 0.000 1.058 225 Y CA -1.146 56.855 58.100 -0.164 0.000 1.055 225 Y CB 1.762 40.013 38.460 -0.347 0.000 1.292 225 Y HN 0.702 nan 8.280 nan 0.000 0.476 226 G N 0.665 109.391 108.800 -0.124 0.000 2.395 226 G HA2 0.517 4.407 3.960 -0.117 0.000 0.283 226 G HA3 0.517 4.407 3.960 -0.117 0.000 0.283 226 G C -1.611 172.891 174.900 -0.662 0.000 1.178 226 G CA -0.248 44.693 45.100 -0.265 0.000 0.837 226 G HN 0.325 nan 8.290 nan 0.000 0.518 227 F N 0.563 119.973 119.950 -0.900 0.000 2.458 227 F HA 0.520 4.977 4.527 -0.117 0.000 0.336 227 F C -0.528 174.571 175.800 -1.169 0.000 1.114 227 F CA -0.504 56.876 58.000 -1.033 0.000 0.987 227 F CB 2.060 40.062 39.000 -1.665 0.000 1.130 227 F HN 0.318 nan 8.300 nan 0.000 0.458 228 Y N 0.190 120.120 120.300 -0.615 0.000 2.462 228 Y HA 0.429 4.908 4.550 -0.118 0.000 0.346 228 Y C 0.212 175.798 175.900 -0.523 0.000 0.976 228 Y CA -1.358 56.351 58.100 -0.651 0.000 1.044 228 Y CB 1.844 39.484 38.460 -1.367 0.000 1.230 228 Y HN 0.425 nan 8.280 nan 0.000 0.455 229 T N 2.527 117.042 114.554 -0.065 0.000 2.870 229 T HA -0.032 4.248 4.350 -0.117 0.000 0.300 229 T C -0.155 174.667 174.700 0.202 0.000 0.989 229 T CA -0.179 61.976 62.100 0.091 0.000 1.139 229 T CB -0.084 68.867 68.868 0.137 0.000 0.920 229 T HN 0.476 nan 8.240 nan 0.000 0.537 230 H N 4.330 123.539 119.070 0.231 0.000 3.205 230 H HA 0.137 4.623 4.556 -0.116 0.000 0.262 230 H C 1.036 176.528 175.328 0.273 0.000 1.333 230 H CA -0.440 55.850 56.048 0.404 0.000 1.499 230 H CB -0.085 29.870 29.762 0.322 0.000 1.609 230 H HN 0.405 nan 8.280 nan 0.000 0.498 231 V N 5.969 126.114 119.914 0.385 0.000 2.287 231 V HA -0.311 3.739 4.120 -0.117 0.000 0.248 231 V C 2.228 178.522 176.094 0.333 0.000 1.053 231 V CA 2.013 64.506 62.300 0.321 0.000 1.027 231 V CB -0.918 31.067 31.823 0.270 0.000 0.646 231 V HN 0.598 nan 8.190 nan 0.000 0.447 232 F N 1.199 121.349 119.950 0.332 0.000 2.095 232 F HA -0.167 4.290 4.527 -0.118 0.000 0.298 232 F C 2.619 178.540 175.800 0.201 0.000 1.104 232 F CA 1.722 59.869 58.000 0.246 0.000 1.232 232 F CB -0.374 38.753 39.000 0.212 0.000 0.987 232 F HN -0.053 nan 8.300 nan 0.000 0.475 233 R N 0.109 120.615 120.500 0.010 0.000 2.127 233 R HA -0.112 4.157 4.340 -0.117 0.000 0.238 233 R C 1.841 178.060 176.300 -0.135 0.000 1.134 233 R CA 1.517 57.478 56.100 -0.231 0.000 0.975 233 R CB -0.590 29.603 30.300 -0.178 0.000 0.865 233 R HN 0.370 nan 8.270 nan 0.000 0.447 234 L N 0.234 121.470 121.223 0.021 0.000 2.628 234 L HA 0.101 4.371 4.340 -0.117 0.000 0.229 234 L C 2.136 179.115 176.870 0.183 0.000 1.137 234 L CA 0.025 54.938 54.840 0.122 0.000 0.909 234 L CB 0.012 42.164 42.059 0.156 0.000 1.137 234 L HN 0.000 nan 8.230 nan 0.000 0.470 235 K N 0.690 121.092 120.400 0.002 0.000 2.032 235 K HA -0.224 4.026 4.320 -0.117 0.000 0.209 235 K C 1.840 178.422 176.600 -0.031 0.000 1.048 235 K CA 1.414 57.683 56.287 -0.031 0.000 0.927 235 K CB 0.239 32.662 32.500 -0.129 0.000 0.712 235 K HN 0.051 nan 8.250 nan 0.000 0.441 236 K N 0.068 120.436 120.400 -0.053 0.000 2.063 236 K HA -0.191 4.059 4.320 -0.117 0.000 0.208 236 K C 1.435 178.047 176.600 0.021 0.000 1.048 236 K CA 1.420 57.691 56.287 -0.027 0.000 0.928 236 K CB -0.828 31.659 32.500 -0.022 0.000 0.713 236 K HN 0.394 nan 8.250 nan 0.000 0.442 237 W N 1.340 122.627 121.300 -0.021 0.000 2.338 237 W HA -0.140 4.449 4.660 -0.118 0.000 0.304 237 W C 1.561 178.058 176.519 -0.037 0.000 1.212 237 W CA 1.433 58.783 57.345 0.008 0.000 1.264 237 W CB -0.300 29.243 29.460 0.137 0.000 1.142 237 W HN -0.006 nan 8.180 nan 0.000 0.512 238 I N 0.398 120.848 120.570 -0.201 0.000 2.179 238 I HA -0.370 3.729 4.170 -0.117 0.000 0.242 238 I C 2.559 178.372 176.117 -0.508 0.000 1.088 238 I CA 1.905 62.934 61.300 -0.453 0.000 1.357 238 I CB -0.734 37.185 38.000 -0.135 0.000 1.051 238 I HN 0.056 nan 8.210 nan 0.000 0.409 239 Q N 0.735 120.343 119.800 -0.320 0.000 2.030 239 Q HA -0.271 3.999 4.340 -0.117 0.000 0.204 239 Q C 2.176 177.968 176.000 -0.346 0.000 0.986 239 Q CA 1.972 57.607 55.803 -0.280 0.000 0.843 239 Q CB -0.119 28.521 28.738 -0.163 0.000 0.904 239 Q HN 0.255 nan 8.270 nan 0.000 0.420 240 K N -0.358 119.839 120.400 -0.337 0.000 2.000 240 K HA -0.211 4.039 4.320 -0.117 0.000 0.218 240 K C 1.954 178.275 176.600 -0.465 0.000 1.053 240 K CA 1.837 57.922 56.287 -0.337 0.000 0.946 240 K CB -0.540 31.812 32.500 -0.245 0.000 0.723 240 K HN 0.265 nan 8.250 nan 0.000 0.446 241 V N 0.311 119.849 119.914 -0.628 0.000 2.720 241 V HA -0.148 3.902 4.120 -0.117 0.000 0.256 241 V C 1.768 177.501 176.094 -0.601 0.000 1.082 241 V CA 1.607 63.562 62.300 -0.577 0.000 1.101 241 V CB -0.323 31.095 31.823 -0.676 0.000 0.693 241 V HN 0.361 nan 8.190 nan 0.000 0.479 242 I N 1.622 121.781 120.570 -0.686 0.000 2.584 242 I HA -0.036 4.064 4.170 -0.117 0.000 0.255 242 I C 1.569 177.519 176.117 -0.278 0.000 1.145 242 I CA 1.449 62.345 61.300 -0.673 0.000 1.462 242 I CB -0.227 37.264 38.000 -0.848 0.000 1.102 242 I HN 0.532 nan 8.210 nan 0.000 0.433 243 D N -0.545 119.682 120.400 -0.287 0.000 2.395 243 D HA -0.047 4.522 4.640 -0.117 0.000 0.226 243 D C 1.377 177.531 176.300 -0.244 0.000 1.146 243 D CA 0.050 53.939 54.000 -0.185 0.000 0.830 243 D CB 0.126 40.835 40.800 -0.151 0.000 0.958 243 D HN 0.324 nan 8.370 nan 0.000 0.501 244 Q N -0.623 118.935 119.800 -0.402 0.000 2.499 244 Q HA 0.157 4.427 4.340 -0.117 0.000 0.213 244 Q C -0.159 175.517 176.000 -0.540 0.000 0.929 244 Q CA 0.516 55.892 55.803 -0.711 0.000 0.904 244 Q CB 0.410 28.218 28.738 -1.550 0.000 1.052 244 Q HN 0.322 nan 8.270 nan 0.000 0.589 245 F N -1.181 118.776 119.950 0.012 0.000 2.671 245 F HA 0.603 5.060 4.527 -0.117 0.000 0.384 245 F C 0.144 176.085 175.800 0.235 0.000 1.351 245 F CA -0.673 57.397 58.000 0.117 0.000 1.151 245 F CB 0.298 39.403 39.000 0.173 0.000 1.147 245 F HN 0.007 nan 8.300 nan 0.000 0.513 246 G N -0.800 108.258 108.800 0.430 0.000 3.166 246 G HA2 0.487 4.377 3.960 -0.117 0.000 0.267 246 G HA3 0.487 4.377 3.960 -0.117 0.000 0.267 246 G C -0.675 174.489 174.900 0.439 0.000 1.256 246 G CA -0.567 44.951 45.100 0.697 0.000 0.859 246 G HN -0.069 nan 8.290 nan 0.000 0.590 247 E N 0.000 120.605 120.200 0.674 0.000 2.725 247 E HA 0.000 4.280 4.350 -0.117 0.000 0.291 247 E CA 0.000 56.621 56.400 0.369 0.000 0.976 247 E CB 0.000 29.918 29.700 0.362 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440