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 2feq_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 ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.151 176.117 0.056 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 5.465 125.418 119.914 0.064 0.000 2.435 17 V HA 0.486 4.608 4.120 0.003 0.000 0.290 17 V C 0.714 176.846 176.094 0.063 0.000 1.030 17 V CA -0.364 61.971 62.300 0.059 0.000 0.881 17 V CB 1.484 33.342 31.823 0.058 0.000 0.983 17 V HN 0.859 nan 8.190 nan 0.000 0.445 18 E N 1.729 121.961 120.200 0.054 0.000 2.637 18 E HA -0.181 4.171 4.350 0.003 0.000 0.265 18 E C 0.509 177.145 176.600 0.060 0.000 1.073 18 E CA 0.981 57.414 56.400 0.055 0.000 0.778 18 E CB -1.096 28.644 29.700 0.066 0.000 1.362 18 E HN 1.005 nan 8.360 nan 0.000 0.413 19 G N -0.278 108.552 108.800 0.049 0.000 2.890 19 G HA2 0.749 4.711 3.960 0.003 0.000 0.189 19 G HA3 0.749 4.711 3.960 0.003 0.000 0.189 19 G C -0.148 174.769 174.900 0.028 0.000 1.342 19 G CA 0.395 45.520 45.100 0.042 0.000 1.026 19 G HN 0.408 nan 8.290 nan 0.000 0.579 20 S N -1.259 114.450 115.700 0.015 0.000 2.625 20 S HA 0.456 4.928 4.470 0.003 0.000 0.271 20 S C -1.975 172.623 174.600 -0.002 0.000 1.161 20 S CA -0.887 57.319 58.200 0.011 0.000 0.820 20 S CB 1.770 64.980 63.200 0.017 0.000 1.137 20 S HN 0.348 nan 8.310 nan 0.000 0.470 21 D N 1.824 122.228 120.400 0.006 0.000 2.450 21 D HA 0.506 5.147 4.640 0.003 0.000 0.247 21 D C 0.637 176.951 176.300 0.024 0.000 1.162 21 D CA 0.447 54.452 54.000 0.008 0.000 0.879 21 D CB 0.650 41.471 40.800 0.035 0.000 1.163 21 D HN 0.870 nan 8.370 nan 0.000 0.472 22 A N 3.200 126.029 122.820 0.016 0.000 2.425 22 A HA 0.262 4.584 4.320 0.003 0.000 0.242 22 A C 0.656 178.306 177.584 0.110 0.000 1.077 22 A CA -0.451 51.600 52.037 0.023 0.000 0.781 22 A CB 0.195 19.179 19.000 -0.026 0.000 1.020 22 A HN 0.611 nan 8.150 nan 0.000 0.494 23 E N 1.489 121.696 120.200 0.012 0.000 2.283 23 E HA 0.433 4.785 4.350 0.003 0.000 0.267 23 E C -0.622 175.913 176.600 -0.107 0.000 1.045 23 E CA -0.950 55.435 56.400 -0.026 0.000 0.884 23 E CB 0.626 30.300 29.700 -0.043 0.000 1.106 23 E HN 0.408 nan 8.360 nan 0.000 0.408 24 I N 1.650 122.101 120.570 -0.199 0.000 2.821 24 I HA -0.036 4.136 4.170 0.003 0.000 0.294 24 I C 1.497 177.535 176.117 -0.130 0.000 1.210 24 I CA 1.462 62.624 61.300 -0.231 0.000 1.430 24 I CB -0.697 37.200 38.000 -0.171 0.000 1.356 24 I HN 1.038 nan 8.210 nan 0.000 0.563 25 G N 5.460 114.204 108.800 -0.094 0.000 2.153 25 G HA2 -0.356 3.606 3.960 0.003 0.000 0.252 25 G HA3 -0.356 3.606 3.960 0.003 0.000 0.252 25 G C 0.973 175.697 174.900 -0.294 0.000 0.994 25 G CA 0.663 45.662 45.100 -0.169 0.000 0.698 25 G HN 0.657 nan 8.290 nan 0.000 0.521 26 M N -0.197 119.233 119.600 -0.283 0.000 2.254 26 M HA 0.179 4.661 4.480 0.003 0.000 0.265 26 M C 0.937 176.853 176.300 -0.640 0.000 1.066 26 M CA 1.884 56.963 55.300 -0.368 0.000 1.123 26 M CB 0.283 32.735 32.600 -0.248 0.000 1.388 26 M HN 0.137 nan 8.290 nan 0.000 0.425 27 S N 1.194 116.491 115.700 -0.672 0.000 2.112 27 S HA 0.300 4.772 4.470 0.003 0.000 0.151 27 S C -1.999 171.978 174.600 -1.039 0.000 1.723 27 S CA -1.034 56.508 58.200 -1.097 0.000 1.263 27 S CB 0.924 63.739 63.200 -0.642 0.000 1.194 27 S HN 0.315 nan 8.310 nan 0.000 0.419 28 P HA -0.022 nan 4.420 nan 0.000 0.236 28 P C 0.396 177.523 177.300 -0.288 0.000 1.172 28 P CA 0.570 63.367 63.100 -0.505 0.000 0.759 28 P CB -0.234 31.249 31.700 -0.362 0.000 0.843 29 W N -1.394 119.884 121.300 -0.036 0.000 3.058 29 W HA 0.437 5.098 4.660 0.003 0.000 0.306 29 W C 0.604 177.138 176.519 0.025 0.000 1.188 29 W CA -0.629 56.705 57.345 -0.018 0.000 1.651 29 W CB -1.352 28.084 29.460 -0.039 0.000 1.051 29 W HN -0.202 nan 8.180 nan 0.000 0.592 30 Q N 2.383 122.216 119.800 0.054 0.000 2.315 30 Q HA 0.283 4.625 4.340 0.003 0.000 0.289 30 Q C -0.707 175.429 176.000 0.227 0.000 1.044 30 Q CA 0.490 56.366 55.803 0.121 0.000 0.920 30 Q CB 0.852 29.533 28.738 -0.095 0.000 1.214 30 Q HN 0.121 nan 8.270 nan 0.000 0.392 31 V N 5.458 125.545 119.914 0.289 0.000 2.823 31 V HA 0.455 4.576 4.120 0.003 0.000 0.312 31 V C -0.500 175.843 176.094 0.414 0.000 1.072 31 V CA -0.887 61.600 62.300 0.312 0.000 0.937 31 V CB 1.991 33.955 31.823 0.236 0.000 1.013 31 V HN 0.949 nan 8.190 nan 0.000 0.430 32 M N 4.671 124.461 119.600 0.317 0.000 2.149 32 M HA 0.489 4.970 4.480 0.003 0.000 0.342 32 M C -1.465 174.950 176.300 0.191 0.000 1.068 32 M CA -0.650 54.793 55.300 0.239 0.000 0.991 32 M CB 0.972 33.497 32.600 -0.125 0.000 1.596 32 M HN 0.447 nan 8.290 nan 0.000 0.439 33 L N 6.007 127.352 121.223 0.203 0.000 2.283 33 L HA 0.355 4.696 4.340 0.003 0.000 0.287 33 L C -1.411 175.571 176.870 0.186 0.000 1.073 33 L CA 0.303 55.241 54.840 0.163 0.000 0.822 33 L CB 0.222 42.353 42.059 0.120 0.000 1.186 33 L HN 0.711 nan 8.230 nan 0.000 0.436 34 F N 4.711 124.664 119.950 0.005 0.000 2.469 34 F HA 0.472 5.000 4.527 0.002 0.000 0.332 34 F C 0.671 176.465 175.800 -0.010 0.000 1.103 34 F CA -0.577 57.413 58.000 -0.016 0.000 0.979 34 F CB 1.430 40.408 39.000 -0.036 0.000 1.137 34 F HN 0.483 nan 8.300 nan 0.000 0.463 35 R N 1.447 121.651 120.500 -0.492 0.000 2.523 35 R HA 0.392 4.734 4.340 0.003 0.000 0.223 35 R C -0.364 175.794 176.300 -0.235 0.000 1.280 35 R CA -0.568 55.354 56.100 -0.297 0.000 1.047 35 R CB 0.898 31.018 30.300 -0.300 0.000 1.650 35 R HN 0.614 nan 8.270 nan 0.000 0.545 36 S N 1.833 117.496 115.700 -0.062 0.000 2.481 36 S HA 0.176 4.648 4.470 0.003 0.000 0.282 36 S C -1.952 172.606 174.600 -0.070 0.000 1.243 36 S CA -1.384 56.782 58.200 -0.057 0.000 1.078 36 S CB 0.338 63.518 63.200 -0.034 0.000 0.916 36 S HN 0.351 nan 8.310 nan 0.000 0.495 37 P HA 0.174 nan 4.420 nan 0.000 0.276 37 P C -1.009 176.203 177.300 -0.146 0.000 1.244 37 P CA -0.580 62.471 63.100 -0.081 0.000 0.801 37 P CB 0.492 32.153 31.700 -0.066 0.000 1.006 38 Q N 1.415 121.150 119.800 -0.109 0.000 2.263 38 Q HA 0.133 4.475 4.340 0.003 0.000 0.270 38 Q C 0.168 175.960 176.000 -0.347 0.000 1.104 38 Q CA 0.572 56.264 55.803 -0.184 0.000 0.909 38 Q CB 0.159 28.996 28.738 0.166 0.000 1.214 38 Q HN 0.484 nan 8.270 nan 0.000 0.400 39 E N 1.303 120.967 120.200 -0.893 0.000 2.401 39 E HA 0.340 4.692 4.350 0.003 0.000 0.280 39 E C -1.464 174.671 176.600 -0.775 0.000 1.039 39 E CA -1.102 54.944 56.400 -0.589 0.000 0.814 39 E CB 0.672 30.211 29.700 -0.268 0.000 1.275 39 E HN 0.248 nan 8.360 nan 0.000 0.448 40 L N 1.546 122.636 121.223 -0.221 0.000 2.453 40 L HA 0.163 4.504 4.340 0.003 0.000 0.272 40 L C -0.392 176.438 176.870 -0.065 0.000 1.182 40 L CA 0.092 54.916 54.840 -0.026 0.000 0.858 40 L CB 0.832 42.944 42.059 0.087 0.000 1.120 40 L HN 0.818 nan 8.230 nan 0.000 0.474 41 L N 4.006 125.218 121.223 -0.018 0.000 2.547 41 L HA 0.400 4.742 4.340 0.003 0.000 0.218 41 L C 0.036 176.943 176.870 0.061 0.000 1.048 41 L CA 0.713 55.549 54.840 -0.006 0.000 0.859 41 L CB 0.466 42.505 42.059 -0.035 0.000 1.128 41 L HN 0.795 nan 8.230 nan 0.000 0.483 42 c N -2.813 115.852 118.600 0.108 0.000 3.165 42 c HA 0.624 5.196 4.570 0.003 0.000 0.345 42 c C 0.173 174.386 174.090 0.205 0.000 1.367 42 c CA -0.892 55.518 56.329 0.135 0.000 1.205 42 c CB 0.818 43.370 42.510 0.072 0.000 1.447 42 c HN 0.402 nan 8.230 nan 0.000 0.451 43 G N 0.097 109.023 108.800 0.209 0.000 2.488 43 G HA2 0.932 4.893 3.960 0.003 0.000 0.318 43 G HA3 0.932 4.893 3.960 0.003 0.000 0.318 43 G C -0.580 174.441 174.900 0.201 0.000 1.188 43 G CA 0.451 45.705 45.100 0.257 0.000 0.944 43 G HN 1.731 nan 8.290 nan 0.000 0.495 44 A N -0.697 122.254 122.820 0.219 0.000 2.483 44 A HA 0.888 5.210 4.320 0.003 0.000 0.306 44 A C -0.458 177.256 177.584 0.217 0.000 1.137 44 A CA 0.188 52.342 52.037 0.195 0.000 0.626 44 A CB 1.007 20.117 19.000 0.183 0.000 1.352 44 A HN 2.209 nan 8.150 nan 0.000 0.508 45 S N -0.879 114.947 115.700 0.210 0.000 2.541 45 S HA 0.657 5.129 4.470 0.003 0.000 0.271 45 S C -1.466 173.261 174.600 0.211 0.000 1.133 45 S CA -0.528 57.810 58.200 0.230 0.000 0.876 45 S CB 1.352 64.671 63.200 0.197 0.000 1.105 45 S HN 1.890 nan 8.310 nan 0.000 0.470 46 L N 3.317 124.677 121.223 0.228 0.000 2.265 46 L HA 0.580 4.922 4.340 0.003 0.000 0.288 46 L C 0.611 177.564 176.870 0.138 0.000 1.058 46 L CA -0.427 54.528 54.840 0.191 0.000 0.809 46 L CB 0.639 42.803 42.059 0.175 0.000 1.179 46 L HN 0.871 nan 8.230 nan 0.000 0.429 47 I N 1.020 121.677 120.570 0.144 0.000 4.070 47 I HA 0.389 4.560 4.170 0.003 0.000 0.328 47 I C 0.381 176.561 176.117 0.105 0.000 1.298 47 I CA 0.301 61.655 61.300 0.090 0.000 1.173 47 I CB 0.126 38.181 38.000 0.092 0.000 1.051 47 I HN 0.611 nan 8.210 nan 0.000 0.409 48 S N 0.607 116.422 115.700 0.190 0.000 2.703 48 S HA 0.159 4.631 4.470 0.003 0.000 0.273 48 S C 0.057 174.870 174.600 0.355 0.000 1.178 48 S CA 0.000 58.356 58.200 0.260 0.000 0.838 48 S CB 0.868 64.241 63.200 0.289 0.000 1.178 48 S HN 0.319 nan 8.310 nan 0.000 0.494 49 D N -0.062 120.576 120.400 0.397 0.000 2.312 49 D HA -0.007 4.635 4.640 0.003 0.000 0.211 49 D C 1.158 177.550 176.300 0.154 0.000 0.964 49 D CA 0.498 54.684 54.000 0.310 0.000 0.877 49 D CB -0.118 40.703 40.800 0.035 0.000 0.924 49 D HN 0.524 nan 8.370 nan 0.000 0.515 50 R N -1.752 118.825 120.500 0.129 0.000 2.509 50 R HA 0.215 4.557 4.340 0.003 0.000 0.297 50 R C -0.810 175.306 176.300 -0.306 0.000 0.951 50 R CA -0.350 55.688 56.100 -0.102 0.000 1.103 50 R CB 0.677 30.854 30.300 -0.204 0.000 1.283 50 R HN 0.004 nan 8.270 nan 0.000 0.534 51 W N -0.048 121.305 121.300 0.088 0.000 2.839 51 W HA 0.489 5.151 4.660 0.002 0.000 0.334 51 W C -0.855 175.720 176.519 0.093 0.000 1.064 51 W CA -0.708 56.683 57.345 0.077 0.000 1.236 51 W CB 1.694 31.181 29.460 0.045 0.000 1.405 51 W HN -0.374 nan 8.180 nan 0.000 0.478 52 V N 4.623 124.740 119.914 0.339 0.000 2.495 52 V HA 0.469 4.590 4.120 0.003 0.000 0.298 52 V C -0.852 175.402 176.094 0.268 0.000 1.031 52 V CA -1.039 61.414 62.300 0.256 0.000 0.871 52 V CB 1.543 33.480 31.823 0.191 0.000 0.988 52 V HN 0.375 nan 8.190 nan 0.000 0.432 53 L N 4.348 125.707 121.223 0.226 0.000 2.317 53 L HA 0.911 5.253 4.340 0.003 0.000 0.281 53 L C -0.091 176.890 176.870 0.184 0.000 1.024 53 L CA 0.874 55.842 54.840 0.213 0.000 0.810 53 L CB 1.925 44.098 42.059 0.189 0.000 1.240 53 L HN 0.859 nan 8.230 nan 0.000 0.427 54 T N 2.686 117.340 114.554 0.168 0.000 2.665 54 T HA 0.784 5.136 4.350 0.003 0.000 0.303 54 T C -1.457 173.283 174.700 0.067 0.000 1.334 54 T CA -0.048 62.121 62.100 0.115 0.000 1.011 54 T CB 1.065 69.988 68.868 0.091 0.000 1.573 54 T HN 0.900 nan 8.240 nan 0.000 0.492 55 A N 0.757 123.562 122.820 -0.025 0.000 2.331 55 A HA 0.716 5.037 4.320 0.003 0.000 0.283 55 A C 1.514 178.967 177.584 -0.217 0.000 1.142 55 A CA 0.297 52.267 52.037 -0.113 0.000 0.812 55 A CB 0.258 19.125 19.000 -0.221 0.000 1.074 55 A HN 1.229 nan 8.150 nan 0.000 0.497 56 A N 1.531 124.200 122.820 -0.251 0.000 1.940 56 A HA -0.190 4.132 4.320 0.003 0.000 0.219 56 A C 1.824 179.199 177.584 -0.347 0.000 1.176 56 A CA 1.866 53.649 52.037 -0.423 0.000 0.631 56 A CB -1.111 17.307 19.000 -0.969 0.000 0.814 56 A HN 1.122 nan 8.150 nan 0.000 0.446 57 H N -1.626 117.343 119.070 -0.167 0.000 2.518 57 H HA -0.117 4.440 4.556 0.002 0.000 0.289 57 H C 1.838 177.190 175.328 0.040 0.000 1.051 57 H CA 1.392 57.478 56.048 0.063 0.000 1.280 57 H CB -0.784 29.084 29.762 0.176 0.000 1.380 57 H HN 0.436 nan 8.280 nan 0.000 0.566 58 c N 1.189 119.598 118.600 -0.319 0.000 2.432 58 c HA 0.152 4.723 4.570 0.003 0.000 0.280 58 c C 1.599 175.664 174.090 -0.043 0.000 1.353 58 c CA -0.092 56.146 56.329 -0.152 0.000 1.766 58 c CB -0.710 41.698 42.510 -0.170 0.000 1.924 58 c HN 0.345 nan 8.230 nan 0.000 0.509 59 L N 0.027 121.220 121.223 -0.049 0.000 2.387 59 L HA 0.369 4.711 4.340 0.003 0.000 0.266 59 L C 0.440 177.303 176.870 -0.011 0.000 1.059 59 L CA -0.115 54.712 54.840 -0.022 0.000 0.801 59 L CB 0.868 42.916 42.059 -0.018 0.000 1.223 59 L HN 0.008 nan 8.230 nan 0.000 0.456 60 T N -1.059 113.478 114.554 -0.028 0.000 2.897 60 T HA 0.135 4.487 4.350 0.003 0.000 0.278 60 T C 0.806 175.489 174.700 -0.029 0.000 0.981 60 T CA -0.609 61.472 62.100 -0.032 0.000 0.973 60 T CB 1.379 70.227 68.868 -0.034 0.000 1.092 60 T HN 0.501 nan 8.240 nan 0.000 0.543 61 E N 1.122 121.300 120.200 -0.037 0.000 2.160 61 E HA -0.160 4.192 4.350 0.003 0.000 0.195 61 E C 1.797 178.384 176.600 -0.022 0.000 0.991 61 E CA 1.435 57.816 56.400 -0.032 0.000 0.810 61 E CB -0.270 29.399 29.700 -0.050 0.000 0.742 61 E HN 0.688 nan 8.360 nan 0.000 0.466 62 N N -0.208 118.477 118.700 -0.024 0.000 2.461 62 N HA -0.074 4.668 4.740 0.003 0.000 0.188 62 N C 0.630 176.131 175.510 -0.014 0.000 1.134 62 N CA 0.681 53.720 53.050 -0.018 0.000 0.878 62 N CB 0.249 38.724 38.487 -0.021 0.000 0.972 62 N HN 0.046 nan 8.380 nan 0.000 0.456 63 D N -0.140 120.250 120.400 -0.017 0.000 2.333 63 D HA 0.116 4.758 4.640 0.003 0.000 0.208 63 D C 0.301 176.593 176.300 -0.014 0.000 0.984 63 D CA 0.506 54.494 54.000 -0.020 0.000 0.873 63 D CB 0.663 41.447 40.800 -0.027 0.000 0.935 63 D HN 0.335 nan 8.370 nan 0.000 0.521 64 L N 0.019 121.242 121.223 0.001 0.000 2.283 64 L HA 0.560 4.901 4.340 0.003 0.000 0.259 64 L C -0.522 176.377 176.870 0.049 0.000 1.027 64 L CA -0.919 53.935 54.840 0.023 0.000 0.828 64 L CB 2.202 44.276 42.059 0.025 0.000 1.380 64 L HN -0.308 nan 8.230 nan 0.000 0.425 65 L N 0.735 122.014 121.223 0.093 0.000 2.388 65 L HA 0.641 4.983 4.340 0.003 0.000 0.264 65 L C -1.046 175.896 176.870 0.120 0.000 0.998 65 L CA -0.953 53.948 54.840 0.102 0.000 0.817 65 L CB 2.758 44.893 42.059 0.127 0.000 1.338 65 L HN 0.226 nan 8.230 nan 0.000 0.414 66 V N 2.439 122.407 119.914 0.090 0.000 2.398 66 V HA 0.462 4.583 4.120 0.003 0.000 0.286 66 V C -0.261 175.879 176.094 0.076 0.000 1.026 66 V CA -0.524 61.834 62.300 0.096 0.000 0.868 66 V CB 1.680 33.556 31.823 0.088 0.000 0.982 66 V HN 0.649 nan 8.190 nan 0.000 0.443 67 R N 5.635 126.175 120.500 0.068 0.000 2.337 67 R HA 0.652 4.994 4.340 0.003 0.000 0.319 67 R C -1.031 175.305 176.300 0.059 0.000 0.954 67 R CA -0.394 55.717 56.100 0.017 0.000 0.840 67 R CB 1.598 31.840 30.300 -0.097 0.000 1.164 67 R HN 0.591 nan 8.270 nan 0.000 0.472 68 I N 0.488 121.101 120.570 0.071 0.000 2.607 68 I HA 0.392 4.564 4.170 0.003 0.000 0.305 68 I C 1.141 177.311 176.117 0.087 0.000 0.995 68 I CA -0.514 60.852 61.300 0.109 0.000 1.148 68 I CB 1.939 40.014 38.000 0.124 0.000 1.323 68 I HN 0.868 nan 8.210 nan 0.000 0.461 69 G N 2.909 111.780 108.800 0.117 0.000 2.143 69 G HA2 -0.234 3.728 3.960 0.003 0.000 0.248 69 G HA3 -0.234 3.728 3.960 0.003 0.000 0.248 69 G C 0.115 175.059 174.900 0.073 0.000 0.991 69 G CA -0.170 44.992 45.100 0.103 0.000 0.689 69 G HN 0.612 nan 8.290 nan 0.000 0.522 70 K N -1.291 119.192 120.400 0.138 0.000 2.126 70 K HA 0.583 4.904 4.320 0.003 0.000 0.257 70 K C 0.756 177.575 176.600 0.365 0.000 1.007 70 K CA -0.232 56.145 56.287 0.149 0.000 0.928 70 K CB 1.134 33.640 32.500 0.010 0.000 1.013 70 K HN 0.322 nan 8.250 nan 0.000 0.473 71 H N -0.513 118.663 119.070 0.177 0.000 2.089 71 H HA 0.131 4.689 4.556 0.003 0.000 0.206 71 H C 0.190 175.703 175.328 0.308 0.000 0.872 71 H CA 0.256 56.436 56.048 0.221 0.000 0.979 71 H CB 0.355 30.152 29.762 0.057 0.000 1.266 71 H HN 0.466 nan 8.280 nan 0.000 0.389 72 S N 0.450 116.209 115.700 0.098 0.000 2.585 72 S HA 0.123 4.595 4.470 0.003 0.000 0.273 72 S C 1.408 175.930 174.600 -0.129 0.000 1.339 72 S CA -0.297 57.893 58.200 -0.017 0.000 1.028 72 S CB 0.894 64.078 63.200 -0.027 0.000 0.906 72 S HN 0.536 nan 8.310 nan 0.000 0.528 73 R N 0.930 121.336 120.500 -0.156 0.000 2.080 73 R HA -0.019 4.323 4.340 0.003 0.000 0.222 73 R C 1.871 177.994 176.300 -0.295 0.000 1.107 73 R CA 1.795 57.659 56.100 -0.393 0.000 0.980 73 R CB -0.537 29.696 30.300 -0.112 0.000 0.879 73 R HN 0.855 nan 8.270 nan 0.000 0.439 74 T N -1.473 112.992 114.554 -0.147 0.000 2.990 74 T HA 0.248 4.600 4.350 0.003 0.000 0.249 74 T C 0.583 175.229 174.700 -0.090 0.000 1.039 74 T CA -0.569 61.473 62.100 -0.096 0.000 1.036 74 T CB 0.180 69.029 68.868 -0.031 0.000 0.994 74 T HN -0.038 nan 8.240 nan 0.000 0.489 75 R N 1.017 121.465 120.500 -0.086 0.000 2.582 75 R HA 0.418 4.759 4.340 0.003 0.000 0.271 75 R C -0.226 176.037 176.300 -0.062 0.000 1.078 75 R CA -0.610 55.458 56.100 -0.054 0.000 1.127 75 R CB 0.351 30.622 30.300 -0.048 0.000 1.038 75 R HN 0.366 nan 8.270 nan 0.000 0.500 76 Y N 1.311 121.531 120.300 -0.135 0.000 2.616 76 Y HA 0.441 4.993 4.550 0.002 0.000 0.389 76 Y C -0.104 175.727 175.900 -0.115 0.000 1.342 76 Y CA -0.847 57.163 58.100 -0.149 0.000 1.625 76 Y CB 0.832 39.215 38.460 -0.129 0.000 1.685 76 Y HN 0.568 nan 8.280 nan 0.000 0.650 77 R N 0.857 121.028 120.500 -0.548 0.000 2.561 77 R HA 0.239 4.581 4.340 0.003 0.000 0.266 77 R C -0.850 175.295 176.300 -0.258 0.000 1.091 77 R CA 0.134 55.981 56.100 -0.421 0.000 0.927 77 R CB 0.569 30.778 30.300 -0.150 0.000 1.240 77 R HN 0.964 nan 8.270 nan 0.000 0.449 78 N N 2.081 120.665 118.700 -0.194 0.000 2.900 78 N HA -0.249 4.492 4.740 0.003 0.000 0.240 78 N C 0.360 175.785 175.510 -0.142 0.000 0.953 78 N CA 1.341 54.321 53.050 -0.118 0.000 0.950 78 N CB -0.646 37.792 38.487 -0.081 0.000 1.102 78 N HN 0.531 nan 8.380 nan 0.000 0.593 79 I N 0.088 120.521 120.570 -0.228 0.000 3.623 79 I HA 0.011 4.183 4.170 0.003 0.000 0.253 79 I C 1.119 177.126 176.117 -0.184 0.000 1.144 79 I CA -0.112 61.025 61.300 -0.273 0.000 1.461 79 I CB 0.074 37.798 38.000 -0.459 0.000 1.575 79 I HN 0.154 nan 8.210 nan 0.000 0.445 80 E N 3.111 123.177 120.200 -0.224 0.000 2.371 80 E HA 0.260 4.612 4.350 0.003 0.000 0.257 80 E C -0.808 175.744 176.600 -0.080 0.000 1.134 80 E CA -0.400 55.917 56.400 -0.139 0.000 0.919 80 E CB 0.938 30.527 29.700 -0.186 0.000 1.025 80 E HN -0.060 nan 8.360 nan 0.000 0.438 81 K N 1.926 122.322 120.400 -0.006 0.000 2.422 81 K HA 0.482 4.803 4.320 0.003 0.000 0.251 81 K C -0.717 175.911 176.600 0.047 0.000 0.933 81 K CA -0.665 55.642 56.287 0.033 0.000 0.798 81 K CB 1.845 34.379 32.500 0.056 0.000 1.238 81 K HN 0.569 nan 8.250 nan 0.000 0.428 82 I N 1.201 121.806 120.570 0.060 0.000 2.441 82 I HA 0.343 4.514 4.170 0.003 0.000 0.295 82 I C -0.132 176.012 176.117 0.044 0.000 0.994 82 I CA -0.563 60.768 61.300 0.052 0.000 1.144 82 I CB 1.985 40.018 38.000 0.055 0.000 1.314 82 I HN 0.336 nan 8.210 nan 0.000 0.445 83 S N 6.194 121.920 115.700 0.043 0.000 2.568 83 S HA 0.656 5.128 4.470 0.003 0.000 0.293 83 S C -0.500 174.115 174.600 0.025 0.000 1.089 83 S CA -0.831 57.387 58.200 0.030 0.000 0.945 83 S CB 2.138 65.357 63.200 0.032 0.000 1.077 83 S HN 0.447 nan 8.310 nan 0.000 0.485 84 M N 2.354 121.959 119.600 0.008 0.000 2.423 84 M HA 0.467 4.949 4.480 0.003 0.000 0.335 84 M C -0.923 175.370 176.300 -0.013 0.000 1.177 84 M CA -0.562 54.739 55.300 0.002 0.000 1.038 84 M CB 0.775 33.372 32.600 -0.005 0.000 1.641 84 M HN 0.392 nan 8.290 nan 0.000 0.455 85 L N 1.395 122.611 121.223 -0.012 0.000 2.349 85 L HA 0.238 4.580 4.340 0.003 0.000 0.275 85 L C 1.088 177.928 176.870 -0.049 0.000 1.115 85 L CA -0.065 54.757 54.840 -0.029 0.000 0.820 85 L CB 0.574 42.625 42.059 -0.013 0.000 1.135 85 L HN 0.844 nan 8.230 nan 0.000 0.445 86 E N 1.540 121.695 120.200 -0.076 0.000 2.364 86 E HA 0.077 4.428 4.350 0.003 0.000 0.196 86 E C -0.023 176.523 176.600 -0.091 0.000 0.990 86 E CA 0.317 56.669 56.400 -0.080 0.000 0.886 86 E CB 0.751 30.392 29.700 -0.098 0.000 0.866 86 E HN 0.383 nan 8.360 nan 0.000 0.493 87 K N 0.257 120.601 120.400 -0.094 0.000 2.639 87 K HA 0.350 4.672 4.320 0.003 0.000 0.279 87 K C -1.847 174.678 176.600 -0.125 0.000 0.976 87 K CA -0.489 55.703 56.287 -0.159 0.000 0.861 87 K CB 1.182 33.564 32.500 -0.197 0.000 1.436 87 K HN 0.045 nan 8.250 nan 0.000 0.400 88 I N 2.546 122.952 120.570 -0.273 0.000 2.569 88 I HA 0.431 4.603 4.170 0.003 0.000 0.296 88 I C -1.127 174.811 176.117 -0.299 0.000 1.028 88 I CA -0.983 60.254 61.300 -0.105 0.000 1.082 88 I CB 1.650 39.628 38.000 -0.036 0.000 1.264 88 I HN 0.434 nan 8.210 nan 0.000 0.429 89 Y N 5.826 126.234 120.300 0.181 0.000 2.327 89 Y HA 0.455 5.007 4.550 0.003 0.000 0.325 89 Y C -0.262 175.875 175.900 0.394 0.000 0.999 89 Y CA -0.861 57.402 58.100 0.273 0.000 1.195 89 Y CB 1.213 39.848 38.460 0.290 0.000 1.132 89 Y HN 0.173 nan 8.280 nan 0.000 0.455 90 I N 3.048 123.849 120.570 0.384 0.000 2.428 90 I HA 0.127 4.299 4.170 0.003 0.000 0.296 90 I C 0.599 176.823 176.117 0.178 0.000 0.985 90 I CA -0.700 60.743 61.300 0.238 0.000 1.260 90 I CB 0.917 39.005 38.000 0.147 0.000 1.389 90 I HN 0.667 nan 8.210 nan 0.000 0.484 91 H N 8.539 127.438 119.070 -0.285 0.000 3.004 91 H HA 0.061 4.618 4.556 0.003 0.000 0.316 91 H C -1.535 173.684 175.328 -0.181 0.000 1.014 91 H CA -0.986 54.636 56.048 -0.709 0.000 1.454 91 H CB 1.286 30.501 29.762 -0.911 0.000 1.472 91 H HN 0.327 nan 8.280 nan 0.000 0.571 92 P HA -0.148 nan 4.420 nan 0.000 0.218 92 P C 0.314 177.708 177.300 0.156 0.000 1.146 92 P CA 1.302 64.417 63.100 0.026 0.000 0.813 92 P CB 0.254 31.933 31.700 -0.035 0.000 0.778 93 R N -1.344 119.373 120.500 0.361 0.000 2.633 93 R HA 0.144 4.486 4.340 0.003 0.000 0.348 93 R C 0.095 176.477 176.300 0.138 0.000 1.100 93 R CA -0.706 55.521 56.100 0.212 0.000 1.068 93 R CB -0.388 30.019 30.300 0.178 0.000 1.351 93 R HN 0.142 nan 8.270 nan 0.000 0.575 94 Y N 2.064 122.411 120.300 0.078 0.000 2.605 94 Y HA 0.051 4.602 4.550 0.002 0.000 0.336 94 Y C -0.044 175.867 175.900 0.019 0.000 1.111 94 Y CA -0.950 57.165 58.100 0.025 0.000 1.422 94 Y CB 0.163 38.688 38.460 0.109 0.000 1.193 94 Y HN -0.070 nan 8.280 nan 0.000 0.526 95 N N 8.592 127.121 118.700 -0.285 0.000 2.918 95 N HA 0.015 4.756 4.740 0.003 0.000 0.247 95 N C -0.178 174.958 175.510 -0.623 0.000 1.117 95 N CA -0.528 52.226 53.050 -0.492 0.000 1.005 95 N CB -0.184 38.123 38.487 -0.300 0.000 1.297 95 N HN 0.845 nan 8.380 nan 0.000 0.513 96 W N 3.379 124.165 121.300 -0.858 0.000 2.888 96 W HA 0.161 4.822 4.660 0.003 0.000 0.412 96 W C 0.532 176.858 176.519 -0.322 0.000 0.916 96 W CA -0.581 56.392 57.345 -0.621 0.000 2.070 96 W CB -0.939 28.171 29.460 -0.584 0.000 0.838 96 W HN 0.376 nan 8.180 nan 0.000 0.717 97 E N 2.503 122.493 120.200 -0.350 0.000 2.360 97 E HA -0.353 3.999 4.350 0.003 0.000 0.251 97 E C 1.229 177.653 176.600 -0.293 0.000 1.042 97 E CA 2.795 59.031 56.400 -0.274 0.000 1.063 97 E CB -0.494 29.059 29.700 -0.246 0.000 0.970 97 E HN 0.383 nan 8.360 nan 0.000 0.513 98 N N -0.354 118.165 118.700 -0.302 0.000 2.241 98 N HA 0.089 4.831 4.740 0.003 0.000 0.238 98 N C -0.214 175.073 175.510 -0.372 0.000 1.244 98 N CA -0.167 52.642 53.050 -0.401 0.000 0.880 98 N CB 0.804 39.104 38.487 -0.311 0.000 1.179 98 N HN 0.140 nan 8.380 nan 0.000 0.513 99 L N 0.548 121.633 121.223 -0.231 0.000 3.717 99 L HA -0.202 4.140 4.340 0.003 0.000 0.411 99 L C -0.621 176.315 176.870 0.110 0.000 1.233 99 L CA 0.155 54.988 54.840 -0.012 0.000 0.917 99 L CB -2.278 39.756 42.059 -0.042 0.000 1.902 99 L HN 0.414 nan 8.230 nan 0.000 0.894 100 D N 1.070 121.477 120.400 0.013 0.000 2.424 100 D HA 0.274 4.915 4.640 0.003 0.000 0.244 100 D C 0.912 177.253 176.300 0.068 0.000 1.134 100 D CA 0.361 54.381 54.000 0.034 0.000 0.881 100 D CB 0.374 41.147 40.800 -0.045 0.000 1.191 100 D HN 0.273 nan 8.370 nan 0.000 0.445 101 R N 1.715 122.227 120.500 0.019 0.000 3.332 101 R HA -0.200 4.141 4.340 0.003 0.000 0.263 101 R C -0.793 175.520 176.300 0.021 0.000 1.053 101 R CA 0.409 56.444 56.100 -0.107 0.000 0.705 101 R CB -1.585 28.467 30.300 -0.414 0.000 1.166 101 R HN 0.453 nan 8.270 nan 0.000 0.427 102 D N 1.449 121.926 120.400 0.128 0.000 2.498 102 D HA 0.332 4.974 4.640 0.003 0.000 0.229 102 D C -0.085 176.219 176.300 0.008 0.000 1.188 102 D CA 0.274 54.340 54.000 0.110 0.000 1.028 102 D CB 0.121 41.087 40.800 0.276 0.000 1.087 102 D HN 0.392 nan 8.370 nan 0.000 0.510 103 I N 1.067 121.582 120.570 -0.092 0.000 2.918 103 I HA 0.655 4.827 4.170 0.003 0.000 0.301 103 I C -1.961 174.177 176.117 0.035 0.000 1.312 103 I CA -0.615 60.692 61.300 0.011 0.000 1.007 103 I CB 1.808 39.861 38.000 0.089 0.000 1.281 103 I HN 0.300 nan 8.210 nan 0.000 0.440 104 A N 6.831 129.768 122.820 0.195 0.000 2.566 104 A HA 0.728 5.050 4.320 0.003 0.000 0.297 104 A C -2.161 175.656 177.584 0.388 0.000 1.059 104 A CA -0.483 51.748 52.037 0.324 0.000 0.691 104 A CB 1.586 20.679 19.000 0.155 0.000 1.282 104 A HN 0.608 nan 8.150 nan 0.000 0.401 105 L N 1.738 123.257 121.223 0.494 0.000 2.325 105 L HA 0.691 5.032 4.340 0.003 0.000 0.278 105 L C -0.315 176.851 176.870 0.494 0.000 1.023 105 L CA -0.355 54.740 54.840 0.426 0.000 0.811 105 L CB 1.870 44.085 42.059 0.260 0.000 1.249 105 L HN 0.752 nan 8.230 nan 0.000 0.431 106 M N 3.033 122.896 119.600 0.439 0.000 2.259 106 M HA 0.342 4.823 4.480 0.003 0.000 0.304 106 M C -0.855 175.517 176.300 0.120 0.000 1.019 106 M CA -0.697 54.774 55.300 0.286 0.000 0.922 106 M CB 2.339 35.044 32.600 0.175 0.000 1.600 106 M HN 0.270 nan 8.290 nan 0.000 0.433 107 K N 3.299 123.636 120.400 -0.105 0.000 2.264 107 K HA 0.464 4.785 4.320 0.003 0.000 0.277 107 K C -1.216 175.191 176.600 -0.322 0.000 1.067 107 K CA -0.470 55.460 56.287 -0.595 0.000 0.900 107 K CB 0.594 32.708 32.500 -0.644 0.000 1.124 107 K HN 0.498 nan 8.250 nan 0.000 0.469 108 L N 4.513 125.550 121.223 -0.310 0.000 2.426 108 L HA 0.142 4.484 4.340 0.003 0.000 0.271 108 L C 1.459 178.237 176.870 -0.154 0.000 1.169 108 L CA 0.579 55.325 54.840 -0.158 0.000 0.836 108 L CB 0.751 42.750 42.059 -0.100 0.000 1.112 108 L HN 0.763 nan 8.230 nan 0.000 0.465 109 K N 1.224 121.570 120.400 -0.091 0.000 2.097 109 K HA -0.068 4.254 4.320 0.003 0.000 0.206 109 K C -0.048 176.511 176.600 -0.067 0.000 1.049 109 K CA 1.488 57.731 56.287 -0.074 0.000 0.933 109 K CB 0.200 32.673 32.500 -0.045 0.000 0.717 109 K HN 0.479 nan 8.250 nan 0.000 0.442 110 K N 0.025 120.391 120.400 -0.057 0.000 2.469 110 K HA 0.319 4.641 4.320 0.003 0.000 0.254 110 K C -2.782 173.792 176.600 -0.043 0.000 0.939 110 K CA -2.145 54.114 56.287 -0.046 0.000 0.812 110 K CB 2.160 34.642 32.500 -0.029 0.000 1.301 110 K HN -0.243 nan 8.250 nan 0.000 0.433 111 P HA -0.020 nan 4.420 nan 0.000 0.270 111 P C -0.954 176.330 177.300 -0.027 0.000 1.223 111 P CA -0.571 62.505 63.100 -0.039 0.000 0.785 111 P CB 0.514 32.177 31.700 -0.061 0.000 0.923 112 V N -1.254 118.661 119.914 0.001 0.000 2.581 112 V HA 0.818 4.939 4.120 0.003 0.000 0.303 112 V C -0.181 175.891 176.094 -0.038 0.000 1.041 112 V CA -1.396 60.923 62.300 0.033 0.000 0.907 112 V CB 1.237 33.134 31.823 0.123 0.000 0.994 112 V HN 0.609 nan 8.190 nan 0.000 0.442 113 A N 4.540 127.342 122.820 -0.029 0.000 2.409 113 A HA 0.700 5.022 4.320 0.003 0.000 0.262 113 A C -0.174 177.479 177.584 0.115 0.000 1.113 113 A CA -0.269 51.716 52.037 -0.087 0.000 0.790 113 A CB -0.241 18.739 19.000 -0.032 0.000 1.046 113 A HN 0.696 nan 8.150 nan 0.000 0.496 114 F N 1.452 121.435 119.950 0.056 0.000 2.435 114 F HA 0.533 5.061 4.527 0.003 0.000 0.316 114 F C 1.353 177.204 175.800 0.084 0.000 1.220 114 F CA -0.012 58.037 58.000 0.082 0.000 1.241 114 F CB 0.564 39.622 39.000 0.097 0.000 1.234 114 F HN 0.823 nan 8.300 nan 0.000 0.569 115 S N -1.241 114.640 115.700 0.303 0.000 2.694 115 S HA 0.250 4.722 4.470 0.003 0.000 0.273 115 S C 0.003 174.604 174.600 0.001 0.000 1.180 115 S CA -0.741 57.545 58.200 0.144 0.000 0.864 115 S CB 0.939 64.237 63.200 0.163 0.000 1.198 115 S HN 0.305 nan 8.310 nan 0.000 0.499 116 D N 0.263 120.541 120.400 -0.204 0.000 2.182 116 D HA -0.017 4.624 4.640 0.003 0.000 0.201 116 D C 0.952 176.884 176.300 -0.613 0.000 0.986 116 D CA 1.870 55.560 54.000 -0.516 0.000 0.847 116 D CB -0.360 39.914 40.800 -0.876 0.000 0.942 116 D HN 0.633 nan 8.370 nan 0.000 0.467 117 Y N -0.850 119.428 120.300 -0.037 0.000 2.467 117 Y HA 0.378 4.930 4.550 0.003 0.000 0.250 117 Y C 0.591 176.466 175.900 -0.041 0.000 1.155 117 Y CA -0.230 57.832 58.100 -0.065 0.000 1.249 117 Y CB 0.604 39.032 38.460 -0.054 0.000 1.146 117 Y HN -0.188 nan 8.280 nan 0.000 0.524 118 I N 0.707 121.348 120.570 0.120 0.000 2.493 118 I HA 0.301 4.472 4.170 0.003 0.000 0.279 118 I C -1.215 174.934 176.117 0.054 0.000 1.045 118 I CA -0.440 60.930 61.300 0.116 0.000 1.106 118 I CB 1.151 39.274 38.000 0.205 0.000 1.216 118 I HN 0.070 nan 8.210 nan 0.000 0.459 119 H N 7.099 126.064 119.070 -0.175 0.000 2.974 119 H HA 0.518 5.075 4.556 0.002 0.000 0.366 119 H C -2.863 172.383 175.328 -0.136 0.000 1.155 119 H CA -1.315 54.538 56.048 -0.324 0.000 1.186 119 H CB 3.259 32.927 29.762 -0.157 0.000 1.799 119 H HN 0.194 nan 8.280 nan 0.000 0.541 120 P HA 0.142 nan 4.420 nan 0.000 0.281 120 P C -0.668 176.644 177.300 0.019 0.000 1.249 120 P CA -0.371 62.631 63.100 -0.163 0.000 0.810 120 P CB 2.097 33.611 31.700 -0.309 0.000 1.008 121 V N 2.521 122.371 119.914 -0.108 0.000 2.997 121 V HA 0.266 4.388 4.120 0.003 0.000 0.311 121 V C -0.103 175.799 176.094 -0.321 0.000 1.066 121 V CA -0.365 61.615 62.300 -0.534 0.000 1.039 121 V CB 1.308 32.481 31.823 -1.084 0.000 1.081 121 V HN 0.696 nan 8.190 nan 0.000 0.467 122 C N 4.517 123.576 119.300 -0.402 0.000 2.405 122 C HA 0.549 5.010 4.460 0.003 0.000 0.365 122 C C -0.120 174.836 174.990 -0.056 0.000 1.233 122 C CA -0.807 58.038 59.018 -0.289 0.000 2.230 122 C CB 0.629 27.963 27.740 -0.678 0.000 2.443 122 C HN 0.656 nan 8.230 nan 0.000 0.556 123 L N 5.473 126.755 121.223 0.099 0.000 2.312 123 L HA 0.471 4.812 4.340 0.003 0.000 0.281 123 L C -1.656 175.411 176.870 0.329 0.000 1.070 123 L CA -1.490 53.464 54.840 0.190 0.000 0.805 123 L CB 0.692 42.830 42.059 0.130 0.000 1.174 123 L HN 0.512 nan 8.230 nan 0.000 0.434 124 P HA 0.179 nan 4.420 nan 0.000 0.274 124 P C -1.430 175.932 177.300 0.102 0.000 1.231 124 P CA -0.417 62.735 63.100 0.087 0.000 0.790 124 P CB 0.983 32.679 31.700 -0.007 0.000 0.951 125 D N 0.676 121.010 120.400 -0.109 0.000 2.392 125 D HA 0.229 4.870 4.640 0.003 0.000 0.246 125 D C 1.204 177.222 176.300 -0.469 0.000 1.013 125 D CA -1.054 52.911 54.000 -0.058 0.000 0.993 125 D CB 1.018 41.800 40.800 -0.029 0.000 1.219 125 D HN 0.250 nan 8.370 nan 0.000 0.538 126 R N -0.303 119.953 120.500 -0.407 0.000 2.119 126 R HA -0.217 4.125 4.340 0.003 0.000 0.246 126 R C 1.757 177.787 176.300 -0.450 0.000 1.146 126 R CA 1.729 57.447 56.100 -0.637 0.000 0.962 126 R CB -0.060 30.192 30.300 -0.080 0.000 0.863 126 R HN 0.647 nan 8.270 nan 0.000 0.442 127 E N 0.287 120.323 120.200 -0.275 0.000 2.051 127 E HA -0.107 4.245 4.350 0.003 0.000 0.192 127 E C -0.193 176.242 176.600 -0.275 0.000 0.991 127 E CA 1.177 57.445 56.400 -0.219 0.000 0.799 127 E CB -0.182 29.430 29.700 -0.148 0.000 0.748 127 E HN 0.207 nan 8.360 nan 0.000 0.449 128 T N 2.246 116.590 114.554 -0.350 0.000 2.793 128 T HA 0.161 4.512 4.350 0.003 0.000 0.289 128 T C 0.960 175.423 174.700 -0.395 0.000 0.956 128 T CA 0.682 62.527 62.100 -0.424 0.000 1.177 128 T CB 0.311 68.759 68.868 -0.700 0.000 0.897 128 T HN 0.349 nan 8.240 nan 0.000 0.533 129 L N 1.017 122.154 121.223 -0.143 0.000 2.208 129 L HA -0.119 4.222 4.340 0.003 0.000 0.478 129 L C 0.518 177.279 176.870 -0.182 0.000 0.724 129 L CA 0.064 54.865 54.840 -0.065 0.000 2.975 129 L CB -1.034 40.990 42.059 -0.059 0.000 0.837 129 L HN 0.423 nan 8.230 nan 0.000 0.703 130 L N 3.288 124.354 121.223 -0.261 0.000 2.376 130 L HA 0.244 4.585 4.340 0.003 0.000 0.250 130 L C 0.366 177.011 176.870 -0.374 0.000 1.335 130 L CA 1.337 55.975 54.840 -0.336 0.000 1.214 130 L CB -0.423 41.444 42.059 -0.320 0.000 1.395 130 L HN 0.118 nan 8.230 nan 0.000 0.424 131 Q N 1.647 121.152 119.800 -0.492 0.000 2.372 131 Q HA 0.601 4.943 4.340 0.003 0.000 0.273 131 Q C -0.342 175.409 176.000 -0.416 0.000 1.078 131 Q CA -0.881 54.582 55.803 -0.566 0.000 0.806 131 Q CB 2.066 30.208 28.738 -0.993 0.000 1.332 131 Q HN 0.444 nan 8.270 nan 0.000 0.435 132 A N 0.423 123.083 122.820 -0.265 0.000 2.540 132 A HA 0.437 4.759 4.320 0.003 0.000 0.239 132 A C 1.206 178.767 177.584 -0.038 0.000 1.061 132 A CA 1.314 53.265 52.037 -0.142 0.000 0.758 132 A CB -0.484 18.448 19.000 -0.113 0.000 0.991 132 A HN 1.085 nan 8.150 nan 0.000 0.502 133 G N 0.476 109.296 108.800 0.034 0.000 2.284 133 G HA2 -0.227 3.734 3.960 0.003 0.000 0.230 133 G HA3 -0.227 3.734 3.960 0.003 0.000 0.230 133 G C 0.083 175.123 174.900 0.233 0.000 1.021 133 G CA 0.345 45.523 45.100 0.130 0.000 0.619 133 G HN 0.787 nan 8.290 nan 0.000 0.510 134 Y N 2.417 122.687 120.300 -0.050 0.000 2.377 134 Y HA 0.540 5.092 4.550 0.002 0.000 0.330 134 Y C 1.197 177.081 175.900 -0.026 0.000 1.108 134 Y CA -0.564 57.508 58.100 -0.046 0.000 1.308 134 Y CB 0.663 39.080 38.460 -0.072 0.000 1.216 134 Y HN 0.150 nan 8.280 nan 0.000 0.518 135 K N 1.798 122.250 120.400 0.086 0.000 2.098 135 K HA 0.678 5.000 4.320 0.003 0.000 0.261 135 K C 0.319 176.935 176.600 0.025 0.000 0.987 135 K CA -0.580 55.742 56.287 0.057 0.000 0.916 135 K CB 1.307 33.823 32.500 0.027 0.000 1.039 135 K HN 0.851 nan 8.250 nan 0.000 0.455 136 G N 0.774 109.558 108.800 -0.026 0.000 2.714 136 G HA2 0.532 4.494 3.960 0.003 0.000 0.292 136 G HA3 0.532 4.494 3.960 0.003 0.000 0.292 136 G C -1.461 173.155 174.900 -0.472 0.000 1.308 136 G CA -0.679 44.144 45.100 -0.461 0.000 0.964 136 G HN 0.498 nan 8.290 nan 0.000 0.484 137 R N -0.248 119.902 120.500 -0.582 0.000 2.480 137 R HA 0.625 4.967 4.340 0.003 0.000 0.306 137 R C -1.538 174.601 176.300 -0.268 0.000 0.958 137 R CA -0.412 55.530 56.100 -0.263 0.000 0.861 137 R CB 2.013 32.280 30.300 -0.055 0.000 1.171 137 R HN 0.327 nan 8.270 nan 0.000 0.445 138 V N 3.272 123.136 119.914 -0.083 0.000 2.555 138 V HA 0.531 4.652 4.120 0.003 0.000 0.302 138 V C -0.266 175.839 176.094 0.019 0.000 1.038 138 V CA -0.638 61.695 62.300 0.054 0.000 0.887 138 V CB 2.013 33.971 31.823 0.224 0.000 0.991 138 V HN 0.988 nan 8.190 nan 0.000 0.434 139 T N 0.575 115.131 114.554 0.003 0.000 2.893 139 T HA 0.950 5.302 4.350 0.003 0.000 0.291 139 T C -0.177 174.433 174.700 -0.150 0.000 1.028 139 T CA -0.438 61.596 62.100 -0.109 0.000 0.995 139 T CB 2.128 70.887 68.868 -0.181 0.000 1.051 139 T HN 1.329 nan 8.240 nan 0.000 0.470 140 G N -0.192 108.444 108.800 -0.273 0.000 2.466 140 G HA2 0.445 4.406 3.960 0.003 0.000 0.291 140 G HA3 0.445 4.406 3.960 0.003 0.000 0.291 140 G C -1.166 173.568 174.900 -0.276 0.000 1.460 140 G CA -0.835 44.115 45.100 -0.249 0.000 0.791 140 G HN 0.660 nan 8.290 nan 0.000 0.505 141 W N 0.903 122.231 121.300 0.047 0.000 3.132 141 W HA 0.344 5.006 4.660 0.002 0.000 0.364 141 W C 1.143 177.687 176.519 0.042 0.000 1.129 141 W CA -0.105 57.259 57.345 0.031 0.000 1.815 141 W CB 0.819 30.299 29.460 0.034 0.000 1.099 141 W HN 0.806 nan 8.180 nan 0.000 0.605 142 G N 1.555 110.487 108.800 0.220 0.000 2.683 142 G HA2 -0.005 3.957 3.960 0.003 0.000 0.260 142 G HA3 -0.005 3.957 3.960 0.003 0.000 0.260 142 G C 0.186 175.158 174.900 0.121 0.000 1.238 142 G CA -0.426 44.772 45.100 0.162 0.000 0.934 142 G HN -0.074 nan 8.290 nan 0.000 0.534 143 N N -0.959 117.800 118.700 0.099 0.000 2.292 143 N HA -0.007 4.734 4.740 0.003 0.000 0.242 143 N C 1.206 176.757 175.510 0.068 0.000 1.243 143 N CA 0.054 53.150 53.050 0.077 0.000 0.851 143 N CB 0.741 39.268 38.487 0.067 0.000 1.093 143 N HN 0.350 nan 8.380 nan 0.000 0.450 144 L N -0.044 121.214 121.223 0.059 0.000 2.529 144 L HA 0.227 4.568 4.340 0.003 0.000 0.223 144 L C 0.856 177.754 176.870 0.046 0.000 1.113 144 L CA 0.552 55.423 54.840 0.051 0.000 0.861 144 L CB -0.031 42.055 42.059 0.046 0.000 1.012 144 L HN 0.459 nan 8.230 nan 0.000 0.461 145 K N -0.071 120.356 120.400 0.045 0.000 2.556 145 K HA 0.225 4.547 4.320 0.003 0.000 0.274 145 K C -0.947 175.677 176.600 0.040 0.000 0.966 145 K CA -0.712 55.599 56.287 0.040 0.000 0.865 145 K CB 2.114 34.634 32.500 0.034 0.000 1.444 145 K HN -0.194 nan 8.250 nan 0.000 0.433 146 E N 1.471 121.692 120.200 0.036 0.000 2.366 146 E HA 0.002 4.354 4.350 0.003 0.000 0.266 146 E C -0.761 175.858 176.600 0.032 0.000 1.015 146 E CA 0.360 56.782 56.400 0.036 0.000 0.906 146 E CB 0.971 30.691 29.700 0.032 0.000 0.979 146 E HN 0.503 nan 8.360 nan 0.000 0.443 151 Q N 1.898 121.730 119.800 0.052 0.000 2.260 151 Q HA 0.551 4.893 4.340 0.003 0.000 0.238 151 Q C -2.249 173.792 176.000 0.068 0.000 0.948 151 Q CA -1.477 54.368 55.803 0.069 0.000 0.895 151 Q CB 1.546 30.329 28.738 0.075 0.000 1.218 151 Q HN 0.333 nan 8.270 nan 0.000 0.470 152 P HA 0.070 nan 4.420 nan 0.000 0.281 152 P C -0.246 177.105 177.300 0.085 0.000 1.249 152 P CA -0.236 62.912 63.100 0.080 0.000 0.810 152 P CB 1.849 33.601 31.700 0.087 0.000 1.008 153 S N 1.202 116.935 115.700 0.055 0.000 2.395 153 S HA 0.027 4.499 4.470 0.003 0.000 0.225 153 S C 0.830 175.455 174.600 0.041 0.000 1.027 153 S CA 0.482 58.706 58.200 0.039 0.000 0.965 153 S CB -0.165 63.048 63.200 0.022 0.000 0.812 153 S HN 0.386 nan 8.310 nan 0.000 0.482 154 V N 0.881 120.809 119.914 0.023 0.000 3.113 154 V HA 0.584 4.706 4.120 0.003 0.000 0.316 154 V C -0.755 175.331 176.094 -0.013 0.000 1.125 154 V CA -1.282 60.981 62.300 -0.063 0.000 1.026 154 V CB 1.752 33.421 31.823 -0.257 0.000 1.080 154 V HN 0.444 nan 8.190 nan 0.000 0.444 155 L N 3.872 125.011 121.223 -0.140 0.000 2.559 155 L HA 0.218 4.560 4.340 0.003 0.000 0.274 155 L C 0.013 176.720 176.870 -0.271 0.000 1.205 155 L CA 0.972 55.562 54.840 -0.417 0.000 0.907 155 L CB 0.226 41.989 42.059 -0.493 0.000 1.153 155 L HN 0.676 nan 8.230 nan 0.000 0.490 156 Q N 4.079 123.722 119.800 -0.261 0.000 2.235 156 Q HA 0.557 4.898 4.340 0.003 0.000 0.256 156 Q C -0.963 174.955 176.000 -0.136 0.000 0.951 156 Q CA -0.455 55.268 55.803 -0.133 0.000 0.890 156 Q CB 2.294 30.995 28.738 -0.062 0.000 1.279 156 Q HN 0.586 nan 8.270 nan 0.000 0.444 157 V N 1.661 121.530 119.914 -0.076 0.000 2.876 157 V HA 0.807 4.929 4.120 0.003 0.000 0.312 157 V C -1.458 174.629 176.094 -0.011 0.000 1.085 157 V CA -0.673 61.590 62.300 -0.061 0.000 0.945 157 V CB 2.302 34.082 31.823 -0.072 0.000 1.017 157 V HN 0.537 nan 8.190 nan 0.000 0.428 158 V N 5.460 125.378 119.914 0.007 0.000 2.969 158 V HA 0.590 4.711 4.120 0.003 0.000 0.304 158 V C -0.899 175.219 176.094 0.040 0.000 1.192 158 V CA -0.676 61.651 62.300 0.044 0.000 0.962 158 V CB 2.654 34.521 31.823 0.073 0.000 1.045 158 V HN 1.066 nan 8.190 nan 0.000 0.428 159 N N 5.759 124.496 118.700 0.062 0.000 2.419 159 N HA 0.762 5.503 4.740 0.003 0.000 0.277 159 N C -1.275 174.259 175.510 0.041 0.000 1.006 159 N CA -0.480 52.596 53.050 0.044 0.000 0.923 159 N CB 1.575 40.102 38.487 0.067 0.000 1.140 159 N HN 0.509 nan 8.380 nan 0.000 0.488 160 L N 2.681 123.901 121.223 -0.005 0.000 2.388 160 L HA 0.646 4.987 4.340 0.003 0.000 0.264 160 L C -2.428 174.398 176.870 -0.075 0.000 0.998 160 L CA -2.060 52.711 54.840 -0.114 0.000 0.817 160 L CB 2.638 44.696 42.059 -0.002 0.000 1.338 160 L HN 0.341 nan 8.230 nan 0.000 0.414 161 P HA 0.316 nan 4.420 nan 0.000 0.288 161 P C -0.567 176.691 177.300 -0.069 0.000 1.267 161 P CA -0.375 62.667 63.100 -0.097 0.000 0.815 161 P CB 1.413 33.040 31.700 -0.122 0.000 0.989 162 I N 2.157 122.705 120.570 -0.037 0.000 2.754 162 I HA 0.099 4.270 4.170 0.003 0.000 0.285 162 I C 0.587 176.620 176.117 -0.141 0.000 1.166 162 I CA -0.131 61.093 61.300 -0.126 0.000 1.417 162 I CB 0.657 38.535 38.000 -0.204 0.000 1.382 162 I HN 0.068 nan 8.210 nan 0.000 0.588 163 V N 4.983 124.781 119.914 -0.194 0.000 2.667 163 V HA 0.227 4.349 4.120 0.003 0.000 0.308 163 V C 0.055 176.028 176.094 -0.202 0.000 1.048 163 V CA -1.018 61.137 62.300 -0.242 0.000 0.928 163 V CB 1.765 33.302 31.823 -0.477 0.000 1.004 163 V HN 0.597 nan 8.190 nan 0.000 0.444 164 E N 2.786 122.886 120.200 -0.166 0.000 2.452 164 E HA 0.031 4.382 4.350 0.003 0.000 0.261 164 E C 0.797 177.334 176.600 -0.105 0.000 0.987 164 E CA -0.194 56.137 56.400 -0.115 0.000 0.926 164 E CB 0.576 30.226 29.700 -0.083 0.000 0.934 164 E HN 0.400 nan 8.360 nan 0.000 0.452 165 R N 3.386 123.852 120.500 -0.057 0.000 2.112 165 R HA -0.156 4.186 4.340 0.003 0.000 0.242 165 R C -0.597 175.702 176.300 -0.001 0.000 1.137 165 R CA 1.550 57.642 56.100 -0.012 0.000 0.944 165 R CB -2.054 28.257 30.300 0.018 0.000 0.857 165 R HN 0.439 nan 8.270 nan 0.000 0.435 166 P HA -0.139 nan 4.420 nan 0.000 0.215 166 P C 1.634 178.940 177.300 0.010 0.000 1.163 166 P CA 1.210 64.315 63.100 0.010 0.000 0.894 166 P CB -0.098 31.603 31.700 0.001 0.000 0.791 167 V N -0.763 119.132 119.914 -0.033 0.000 2.332 167 V HA -0.300 3.821 4.120 0.003 0.000 0.248 167 V C 2.567 178.634 176.094 -0.045 0.000 1.055 167 V CA 2.083 64.354 62.300 -0.048 0.000 1.038 167 V CB -1.564 30.176 31.823 -0.138 0.000 0.651 167 V HN 0.226 nan 8.190 nan 0.000 0.450 168 c N -0.444 118.097 118.600 -0.098 0.000 2.432 168 c HA -0.179 4.393 4.570 0.003 0.000 0.277 168 c C 2.782 177.005 174.090 0.220 0.000 1.249 168 c CA 1.354 57.680 56.329 -0.006 0.000 1.725 168 c CB -0.919 41.561 42.510 -0.050 0.000 2.028 168 c HN 0.564 nan 8.230 nan 0.000 0.477 169 K N 0.635 121.130 120.400 0.159 0.000 2.057 169 K HA -0.148 4.174 4.320 0.003 0.000 0.207 169 K C 1.052 177.738 176.600 0.143 0.000 1.049 169 K CA 1.561 57.945 56.287 0.162 0.000 0.931 169 K CB -0.192 32.371 32.500 0.106 0.000 0.714 169 K HN 0.419 nan 8.250 nan 0.000 0.440 170 D N -0.190 120.280 120.400 0.117 0.000 2.352 170 D HA -0.045 4.596 4.640 0.003 0.000 0.232 170 D C 1.173 177.559 176.300 0.142 0.000 1.055 170 D CA 0.542 54.607 54.000 0.108 0.000 0.891 170 D CB 0.414 41.264 40.800 0.083 0.000 0.897 170 D HN 0.256 nan 8.370 nan 0.000 0.529 171 S N -1.735 114.086 115.700 0.203 0.000 2.524 171 S HA 0.101 4.573 4.470 0.003 0.000 0.215 171 S C 0.883 175.619 174.600 0.227 0.000 0.986 171 S CA -0.262 58.086 58.200 0.247 0.000 0.911 171 S CB 0.841 64.277 63.200 0.394 0.000 0.805 171 S HN 0.098 nan 8.310 nan 0.000 0.501 172 T N 0.105 114.781 114.554 0.204 0.000 2.816 172 T HA 0.469 4.821 4.350 0.003 0.000 0.299 172 T C -0.406 174.348 174.700 0.090 0.000 1.230 172 T CA -0.802 61.395 62.100 0.160 0.000 1.007 172 T CB 1.535 70.534 68.868 0.219 0.000 1.289 172 T HN 0.047 nan 8.240 nan 0.000 0.508 173 R N 0.725 121.249 120.500 0.041 0.000 2.362 173 R HA 0.276 4.617 4.340 0.003 0.000 0.227 173 R C 0.288 176.562 176.300 -0.045 0.000 0.905 173 R CA -0.226 55.874 56.100 0.001 0.000 1.067 173 R CB 0.207 30.499 30.300 -0.013 0.000 1.078 173 R HN 0.469 nan 8.270 nan 0.000 0.516 174 I N 2.175 122.702 120.570 -0.073 0.000 2.496 174 I HA 0.049 4.220 4.170 0.003 0.000 0.285 174 I C 0.913 176.965 176.117 -0.109 0.000 1.080 174 I CA -0.273 60.916 61.300 -0.185 0.000 1.404 174 I CB 0.623 38.369 38.000 -0.423 0.000 1.403 174 I HN -0.092 nan 8.210 nan 0.000 0.539 175 R N 6.395 126.822 120.500 -0.122 0.000 2.402 175 R HA 0.156 4.498 4.340 0.003 0.000 0.331 175 R C -0.470 175.815 176.300 -0.025 0.000 1.040 175 R CA -0.460 55.603 56.100 -0.061 0.000 0.980 175 R CB 0.165 30.419 30.300 -0.076 0.000 0.967 175 R HN 0.348 nan 8.270 nan 0.000 0.440 176 I N 4.290 124.890 120.570 0.050 0.000 2.474 176 I HA 0.078 4.250 4.170 0.003 0.000 0.287 176 I C 1.169 177.347 176.117 0.102 0.000 1.048 176 I CA 0.150 61.527 61.300 0.128 0.000 1.383 176 I CB 0.938 39.066 38.000 0.213 0.000 1.412 176 I HN 0.698 nan 8.210 nan 0.000 0.531 177 T N 0.715 115.341 114.554 0.121 0.000 2.919 177 T HA 0.375 4.727 4.350 0.003 0.000 0.282 177 T C 0.528 175.292 174.700 0.106 0.000 1.020 177 T CA -0.613 61.535 62.100 0.081 0.000 0.994 177 T CB 1.676 70.572 68.868 0.046 0.000 1.180 177 T HN 0.417 nan 8.240 nan 0.000 0.566 178 D N -0.067 120.371 120.400 0.063 0.000 2.363 178 D HA 0.060 4.701 4.640 0.003 0.000 0.220 178 D C 1.048 177.378 176.300 0.051 0.000 0.994 178 D CA 0.632 54.664 54.000 0.054 0.000 0.890 178 D CB -0.337 40.462 40.800 -0.001 0.000 0.906 178 D HN 0.619 nan 8.370 nan 0.000 0.530 179 N N -0.189 118.553 118.700 0.070 0.000 2.362 179 N HA 0.105 4.846 4.740 0.003 0.000 0.204 179 N C 0.185 175.821 175.510 0.210 0.000 1.166 179 N CA 0.038 53.143 53.050 0.092 0.000 0.831 179 N CB 0.151 38.655 38.487 0.028 0.000 1.008 179 N HN 0.247 nan 8.380 nan 0.000 0.472 180 M N -1.031 118.722 119.600 0.255 0.000 2.569 180 M HA 0.565 5.047 4.480 0.003 0.000 0.279 180 M C -1.697 174.781 176.300 0.296 0.000 1.253 180 M CA -1.178 54.264 55.300 0.237 0.000 0.867 180 M CB 1.817 34.573 32.600 0.260 0.000 1.727 180 M HN -0.141 nan 8.290 nan 0.000 0.467 181 F N 0.110 120.131 119.950 0.120 0.000 2.664 181 F HA 0.931 5.460 4.527 0.003 0.000 0.317 181 F C -1.180 174.472 175.800 -0.246 0.000 1.108 181 F CA -1.243 56.731 58.000 -0.042 0.000 0.957 181 F CB 0.990 39.918 39.000 -0.121 0.000 1.365 181 F HN 1.094 nan 8.300 nan 0.000 0.475 182 c N 1.623 120.102 118.600 -0.202 0.000 2.707 182 c HA 1.020 5.592 4.570 0.003 0.000 0.313 182 c C -0.673 173.276 174.090 -0.234 0.000 1.209 182 c CA -0.057 55.912 56.329 -0.600 0.000 1.635 182 c CB 0.734 42.447 42.510 -1.329 0.000 2.206 182 c HN 1.574 nan 8.230 nan 0.000 0.485 183 A N 1.968 124.701 122.820 -0.144 0.000 2.455 183 A HA 0.733 5.054 4.320 0.003 0.000 0.300 183 A C -1.434 176.210 177.584 0.100 0.000 1.040 183 A CA -0.482 51.521 52.037 -0.056 0.000 0.697 183 A CB 0.689 19.610 19.000 -0.132 0.000 1.265 183 A HN 0.936 nan 8.150 nan 0.000 0.407 184 Y N 1.148 121.569 120.300 0.202 0.000 2.301 184 Y HA 0.228 4.779 4.550 0.002 0.000 0.328 184 Y C 1.483 177.507 175.900 0.208 0.000 1.242 184 Y CA 0.039 58.241 58.100 0.170 0.000 1.323 184 Y CB 1.352 39.867 38.460 0.092 0.000 1.266 184 Y HN 0.754 nan 8.280 nan 0.000 0.527 185 K N 1.421 122.055 120.400 0.390 0.000 2.418 185 K HA 0.019 4.340 4.320 0.003 0.000 0.195 185 K C 0.066 176.769 176.600 0.171 0.000 1.035 185 K CA 0.154 56.617 56.287 0.294 0.000 1.003 185 K CB 0.023 32.667 32.500 0.241 0.000 0.793 185 K HN 0.588 nan 8.250 nan 0.000 0.494 186 K N 1.225 121.427 120.400 -0.329 0.000 2.315 186 K HA -0.282 4.039 4.320 0.003 0.000 0.278 186 K C 0.144 176.585 176.600 -0.266 0.000 1.367 186 K CA 1.331 57.347 56.287 -0.451 0.000 1.203 186 K CB -0.173 31.746 32.500 -0.970 0.000 0.726 186 K HN 0.370 nan 8.250 nan 0.000 0.477 187 R N -0.926 119.567 120.500 -0.010 0.000 2.929 187 R HA 0.794 5.136 4.340 0.003 0.000 0.259 187 R C -0.455 176.023 176.300 0.297 0.000 1.141 187 R CA -0.764 55.471 56.100 0.225 0.000 0.991 187 R CB 1.594 31.952 30.300 0.096 0.000 1.287 187 R HN 0.958 nan 8.270 nan 0.000 0.450 188 G N 0.092 109.014 108.800 0.203 0.000 2.317 188 G HA2 0.319 4.281 3.960 0.003 0.000 0.445 188 G HA3 0.319 4.281 3.960 0.003 0.000 0.445 188 G C -2.096 172.880 174.900 0.127 0.000 1.486 188 G CA -0.098 45.098 45.100 0.160 0.000 0.991 188 G HN 0.792 nan 8.290 nan 0.000 0.660 189 D N -1.065 119.401 120.400 0.111 0.000 2.807 189 D HA 0.725 5.367 4.640 0.003 0.000 0.279 189 D C 0.203 176.571 176.300 0.113 0.000 1.247 189 D CA 0.675 54.742 54.000 0.111 0.000 0.749 189 D CB 1.308 42.152 40.800 0.073 0.000 1.264 189 D HN 1.284 nan 8.370 nan 0.000 0.421 190 A N -0.088 122.805 122.820 0.121 0.000 2.246 190 A HA 0.817 5.139 4.320 0.003 0.000 0.291 190 A C -0.032 177.595 177.584 0.072 0.000 1.103 190 A CA -0.086 52.015 52.037 0.107 0.000 0.844 190 A CB 0.857 19.923 19.000 0.110 0.000 1.136 190 A HN 0.731 nan 8.150 nan 0.000 0.500 191 c N -1.560 117.085 118.600 0.075 0.000 3.276 191 c HA 0.467 5.039 4.570 0.003 0.000 0.370 191 c C -0.765 173.376 174.090 0.085 0.000 1.624 191 c CA -0.624 55.748 56.329 0.071 0.000 1.179 191 c CB 0.341 42.892 42.510 0.068 0.000 1.909 191 c HN 0.966 nan 8.230 nan 0.000 0.434 192 E N 0.592 120.841 120.200 0.082 0.000 2.481 192 E HA 0.336 4.688 4.350 0.003 0.000 0.263 192 E C 1.042 177.706 176.600 0.107 0.000 0.992 192 E CA 1.385 57.840 56.400 0.092 0.000 0.938 192 E CB 0.119 29.863 29.700 0.074 0.000 0.933 192 E HN 1.334 nan 8.360 nan 0.000 0.453 193 G N 3.370 112.246 108.800 0.126 0.000 2.241 193 G HA2 -0.275 3.687 3.960 0.003 0.000 0.244 193 G HA3 -0.275 3.687 3.960 0.003 0.000 0.244 193 G C 0.614 175.616 174.900 0.170 0.000 0.998 193 G CA 0.299 45.485 45.100 0.143 0.000 0.621 193 G HN 0.602 nan 8.290 nan 0.000 0.519 194 D N 0.999 121.490 120.400 0.151 0.000 2.333 194 D HA 0.201 4.843 4.640 0.003 0.000 0.208 194 D C 1.401 177.794 176.300 0.155 0.000 0.984 194 D CA 0.736 54.824 54.000 0.147 0.000 0.873 194 D CB 0.015 40.887 40.800 0.120 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.241 115.563 115.700 0.173 0.000 2.715 195 S HA 0.214 4.686 4.470 0.003 0.000 0.318 195 S C 1.565 176.228 174.600 0.105 0.000 1.242 195 S CA 0.970 59.285 58.200 0.191 0.000 1.044 195 S CB 0.506 63.897 63.200 0.319 0.000 0.760 195 S HN 0.500 nan 8.310 nan 0.000 0.501 196 G N 2.381 111.229 108.800 0.080 0.000 2.199 196 G HA2 -0.191 3.770 3.960 0.003 0.000 0.254 196 G HA3 -0.191 3.770 3.960 0.003 0.000 0.254 196 G C 0.413 175.398 174.900 0.141 0.000 0.982 196 G CA -0.049 45.094 45.100 0.072 0.000 0.632 196 G HN 1.162 nan 8.290 nan 0.000 0.529 197 G N 0.803 109.701 108.800 0.163 0.000 2.594 197 G HA2 0.553 4.515 3.960 0.003 0.000 0.243 197 G HA3 0.553 4.515 3.960 0.003 0.000 0.243 197 G C -1.868 173.165 174.900 0.223 0.000 1.229 197 G CA -0.142 45.065 45.100 0.179 0.000 0.843 197 G HN 0.358 nan 8.290 nan 0.000 0.578 198 P HA 0.310 nan 4.420 nan 0.000 0.288 198 P C -1.421 176.034 177.300 0.257 0.000 1.267 198 P CA -0.551 62.688 63.100 0.232 0.000 0.815 198 P CB 1.563 33.371 31.700 0.180 0.000 0.989 199 F N 4.835 124.870 119.950 0.141 0.000 2.402 199 F HA 0.428 4.957 4.527 0.002 0.000 0.355 199 F C -0.538 175.312 175.800 0.083 0.000 1.123 199 F CA -0.495 57.542 58.000 0.061 0.000 1.021 199 F CB 0.937 39.894 39.000 -0.072 0.000 1.160 199 F HN 0.203 nan 8.300 nan 0.000 0.451 200 V N 4.111 123.844 119.914 -0.303 0.000 3.046 200 V HA 0.738 4.859 4.120 0.003 0.000 0.316 200 V C -0.797 175.251 176.094 -0.077 0.000 1.104 200 V CA -1.029 61.234 62.300 -0.062 0.000 1.006 200 V CB 2.164 34.035 31.823 0.080 0.000 1.058 200 V HN 0.854 nan 8.190 nan 0.000 0.440 201 M N 1.768 121.434 119.600 0.109 0.000 2.531 201 M HA 0.549 5.030 4.480 0.003 0.000 0.286 201 M C -1.026 175.211 176.300 -0.105 0.000 1.232 201 M CA -0.543 54.768 55.300 0.019 0.000 0.877 201 M CB 2.839 35.435 32.600 -0.006 0.000 1.726 201 M HN 0.800 nan 8.290 nan 0.000 0.463 202 K N 0.915 121.015 120.400 -0.500 0.000 2.213 202 K HA 0.461 4.783 4.320 0.003 0.000 0.270 202 K C 0.030 176.400 176.600 -0.383 0.000 1.002 202 K CA -0.184 55.592 56.287 -0.853 0.000 0.868 202 K CB 1.863 33.432 32.500 -1.551 0.000 1.093 202 K HN 0.751 nan 8.250 nan 0.000 0.454 203 S N 3.282 118.864 115.700 -0.197 0.000 2.163 203 S HA -0.125 4.347 4.470 0.003 0.000 0.151 203 S C 0.811 175.329 174.600 -0.137 0.000 1.382 203 S CA 1.251 59.394 58.200 -0.095 0.000 2.383 203 S CB -0.257 62.977 63.200 0.057 0.000 0.325 203 S HN 1.007 nan 8.310 nan 0.000 0.349 204 N N 1.721 120.414 118.700 -0.012 0.000 2.178 204 N HA -0.348 4.394 4.740 0.003 0.000 0.229 204 N C 0.157 175.658 175.510 -0.015 0.000 1.390 204 N CA 1.946 54.999 53.050 0.004 0.000 0.820 204 N CB -2.535 35.977 38.487 0.042 0.000 1.303 204 N HN 0.787 nan 8.380 nan 0.000 0.628 205 N N -2.510 116.157 118.700 -0.056 0.000 2.863 205 N HA -0.235 4.507 4.740 0.003 0.000 0.245 205 N C -0.804 174.616 175.510 -0.151 0.000 1.001 205 N CA 0.987 53.968 53.050 -0.114 0.000 0.901 205 N CB -0.618 37.828 38.487 -0.067 0.000 1.124 205 N HN 0.591 nan 8.380 nan 0.000 0.582 206 R N -0.338 120.100 120.500 -0.102 0.000 2.500 206 R HA 0.253 4.594 4.340 0.003 0.000 0.275 206 R C -0.401 175.717 176.300 -0.302 0.000 1.051 206 R CA -0.196 55.806 56.100 -0.164 0.000 1.088 206 R CB 0.531 30.688 30.300 -0.239 0.000 1.063 206 R HN 0.087 nan 8.270 nan 0.000 0.511 207 W N 1.514 122.655 121.300 -0.265 0.000 2.365 207 W HA 0.264 4.926 4.660 0.003 0.000 0.316 207 W C -0.517 175.659 176.519 -0.572 0.000 1.164 207 W CA 0.122 57.300 57.345 -0.279 0.000 1.204 207 W CB 0.609 29.935 29.460 -0.224 0.000 1.213 207 W HN 0.394 nan 8.180 nan 0.000 0.539 208 Y N 1.177 121.463 120.300 -0.025 0.000 2.446 208 Y HA 0.231 4.783 4.550 0.003 0.000 0.345 208 Y C 0.008 175.866 175.900 -0.070 0.000 0.984 208 Y CA -1.364 56.688 58.100 -0.081 0.000 1.058 208 Y CB 1.969 40.391 38.460 -0.062 0.000 1.220 208 Y HN 0.312 nan 8.280 nan 0.000 0.455 209 Q N 3.090 122.926 119.800 0.060 0.000 2.360 209 Q HA 0.263 4.604 4.340 0.003 0.000 0.254 209 Q C -0.249 175.864 176.000 0.188 0.000 0.975 209 Q CA -0.487 55.360 55.803 0.073 0.000 0.912 209 Q CB 0.741 29.480 28.738 0.001 0.000 1.212 209 Q HN 0.747 nan 8.270 nan 0.000 0.452 210 M N 2.115 121.870 119.600 0.259 0.000 2.534 210 M HA 0.317 4.799 4.480 0.003 0.000 0.263 210 M C 0.701 177.218 176.300 0.362 0.000 1.152 210 M CA 0.607 56.059 55.300 0.253 0.000 1.145 210 M CB 0.158 32.868 32.600 0.183 0.000 1.333 210 M HN 0.622 nan 8.290 nan 0.000 0.477 211 G N 0.069 109.147 108.800 0.464 0.000 2.766 211 G HA2 0.766 4.727 3.960 0.003 0.000 0.288 211 G HA3 0.766 4.727 3.960 0.003 0.000 0.288 211 G C -1.451 173.661 174.900 0.354 0.000 1.408 211 G CA -0.589 44.752 45.100 0.402 0.000 0.852 211 G HN 0.124 nan 8.290 nan 0.000 0.487 212 I N 0.285 121.033 120.570 0.296 0.000 2.533 212 I HA 0.258 4.430 4.170 0.003 0.000 0.290 212 I C -0.211 176.046 176.117 0.234 0.000 1.056 212 I CA -1.065 60.393 61.300 0.264 0.000 1.057 212 I CB 2.491 40.601 38.000 0.184 0.000 1.240 212 I HN 0.137 nan 8.210 nan 0.000 0.423 213 V N 4.880 124.929 119.914 0.225 0.000 2.434 213 V HA -0.037 4.084 4.120 0.003 0.000 0.281 213 V C 0.911 177.009 176.094 0.006 0.000 1.005 213 V CA 0.748 63.030 62.300 -0.029 0.000 1.089 213 V CB 0.648 32.517 31.823 0.078 0.000 0.978 213 V HN 0.961 nan 8.190 nan 0.000 0.474 214 S N 5.348 120.966 115.700 -0.136 0.000 2.738 214 S HA 0.321 4.793 4.470 0.003 0.000 0.216 214 S C 0.078 174.800 174.600 0.203 0.000 0.968 214 S CA 0.083 58.371 58.200 0.147 0.000 0.879 214 S CB 0.428 63.718 63.200 0.150 0.000 0.837 214 S HN 0.874 nan 8.310 nan 0.000 0.622 215 W N -0.520 120.730 121.300 -0.084 0.000 3.005 215 W HA 0.638 5.299 4.660 0.002 0.000 0.343 215 W C -0.578 175.942 176.519 0.001 0.000 1.243 215 W CA -0.665 56.631 57.345 -0.082 0.000 1.186 215 W CB 0.329 29.713 29.460 -0.126 0.000 1.453 215 W HN 0.460 nan 8.180 nan 0.000 0.575 216 G N 0.277 109.262 108.800 0.309 0.000 2.559 216 G HA2 0.518 4.480 3.960 0.003 0.000 0.291 216 G HA3 0.518 4.480 3.960 0.003 0.000 0.291 216 G C -1.981 173.092 174.900 0.289 0.000 1.424 216 G CA -0.834 44.404 45.100 0.230 0.000 0.786 216 G HN 0.486 nan 8.290 nan 0.000 0.485 220 c N 0.609 119.233 118.600 0.040 0.000 3.158 220 c HA 0.781 5.352 4.570 0.003 0.000 0.228 220 c C 0.207 174.314 174.090 0.029 0.000 2.110 220 c CA -0.502 55.850 56.329 0.039 0.000 1.407 220 c CB -1.400 41.138 42.510 0.045 0.000 2.635 220 c HN 0.602 nan 8.230 nan 0.000 0.509 221 R N 0.194 120.680 120.500 -0.025 0.000 3.329 221 R HA 0.150 4.492 4.340 0.003 0.000 0.251 221 R C -2.078 174.178 176.300 -0.073 0.000 1.023 221 R CA -0.652 55.431 56.100 -0.029 0.000 1.009 221 R CB 0.819 31.111 30.300 -0.013 0.000 1.250 221 R HN 0.258 nan 8.270 nan 0.000 0.518 222 D N 0.496 120.865 120.400 -0.052 0.000 2.455 222 D HA 0.331 4.972 4.640 0.003 0.000 0.241 222 D C 1.273 177.518 176.300 -0.091 0.000 1.138 222 D CA 1.649 55.609 54.000 -0.068 0.000 0.877 222 D CB 0.652 41.439 40.800 -0.021 0.000 1.187 222 D HN 0.769 nan 8.370 nan 0.000 0.451 223 G N 0.879 109.585 108.800 -0.156 0.000 2.159 223 G HA2 -0.247 3.714 3.960 0.003 0.000 0.256 223 G HA3 -0.247 3.714 3.960 0.003 0.000 0.256 223 G C 0.016 174.812 174.900 -0.173 0.000 0.977 223 G CA -0.024 45.016 45.100 -0.100 0.000 0.652 223 G HN 0.392 nan 8.290 nan 0.000 0.531 224 K N -0.578 119.583 120.400 -0.397 0.000 2.385 224 K HA 0.764 5.085 4.320 0.003 0.000 0.248 224 K C -0.991 175.259 176.600 -0.585 0.000 0.955 224 K CA -0.700 55.433 56.287 -0.256 0.000 0.816 224 K CB 1.936 34.404 32.500 -0.053 0.000 1.250 224 K HN 0.193 nan 8.250 nan 0.000 0.434 225 Y N -1.289 119.036 120.300 0.043 0.000 2.605 225 Y HA 0.504 5.056 4.550 0.003 0.000 0.343 225 Y C 0.837 176.638 175.900 -0.165 0.000 1.036 225 Y CA -1.169 56.879 58.100 -0.086 0.000 1.065 225 Y CB 1.781 40.112 38.460 -0.215 0.000 1.288 225 Y HN 0.697 nan 8.280 nan 0.000 0.481 226 G N 0.655 109.428 108.800 -0.044 0.000 2.444 226 G HA2 0.487 4.449 3.960 0.003 0.000 0.268 226 G HA3 0.487 4.449 3.960 0.003 0.000 0.268 226 G C -1.565 172.986 174.900 -0.582 0.000 1.203 226 G CA -0.178 44.791 45.100 -0.218 0.000 0.835 226 G HN 0.304 nan 8.290 nan 0.000 0.543 227 F N 0.149 119.554 119.950 -0.907 0.000 2.469 227 F HA 0.562 5.090 4.527 0.002 0.000 0.332 227 F C -0.528 174.625 175.800 -1.079 0.000 1.103 227 F CA -0.517 56.892 58.000 -0.985 0.000 0.979 227 F CB 2.129 40.166 39.000 -1.604 0.000 1.137 227 F HN 0.315 nan 8.300 nan 0.000 0.463 228 Y N -0.133 119.728 120.300 -0.732 0.000 2.499 228 Y HA 0.429 4.980 4.550 0.003 0.000 0.347 228 Y C 0.220 175.786 175.900 -0.556 0.000 0.987 228 Y CA -1.503 56.185 58.100 -0.685 0.000 1.044 228 Y CB 1.530 39.378 38.460 -1.020 0.000 1.245 228 Y HN 0.404 nan 8.280 nan 0.000 0.461 229 T N 2.551 117.070 114.554 -0.058 0.000 2.888 229 T HA -0.049 4.303 4.350 0.003 0.000 0.301 229 T C -0.106 174.691 174.700 0.161 0.000 1.001 229 T CA -0.038 62.108 62.100 0.076 0.000 1.147 229 T CB -0.192 68.755 68.868 0.133 0.000 0.931 229 T HN 0.469 nan 8.240 nan 0.000 0.541 230 H N 4.763 123.933 119.070 0.166 0.000 3.205 230 H HA 0.134 4.692 4.556 0.003 0.000 0.262 230 H C 1.101 176.580 175.328 0.253 0.000 1.333 230 H CA -0.483 55.760 56.048 0.324 0.000 1.499 230 H CB -0.245 29.692 29.762 0.292 0.000 1.609 230 H HN 0.399 nan 8.280 nan 0.000 0.498 231 V N 5.772 125.926 119.914 0.400 0.000 2.252 231 V HA -0.324 3.797 4.120 0.003 0.000 0.249 231 V C 2.242 178.558 176.094 0.371 0.000 1.056 231 V CA 2.072 64.576 62.300 0.340 0.000 1.022 231 V CB -0.923 31.071 31.823 0.285 0.000 0.641 231 V HN 0.598 nan 8.190 nan 0.000 0.445 232 F N 1.321 121.473 119.950 0.337 0.000 2.161 232 F HA -0.183 4.346 4.527 0.002 0.000 0.300 232 F C 2.560 178.482 175.800 0.203 0.000 1.089 232 F CA 1.636 59.789 58.000 0.255 0.000 1.282 232 F CB -0.362 38.785 39.000 0.245 0.000 1.010 232 F HN -0.007 nan 8.300 nan 0.000 0.485 233 R N 0.325 120.862 120.500 0.061 0.000 2.200 233 R HA -0.059 4.282 4.340 0.003 0.000 0.234 233 R C 1.552 177.770 176.300 -0.136 0.000 1.127 233 R CA 1.077 57.045 56.100 -0.219 0.000 0.989 233 R CB -0.695 29.433 30.300 -0.287 0.000 0.869 233 R HN 0.386 nan 8.270 nan 0.000 0.459 234 L N 0.319 121.542 121.223 -0.000 0.000 2.910 234 L HA 0.179 4.521 4.340 0.003 0.000 0.252 234 L C 1.699 178.649 176.870 0.133 0.000 1.195 234 L CA -0.252 54.649 54.840 0.101 0.000 1.003 234 L CB 0.254 42.413 42.059 0.166 0.000 1.328 234 L HN -0.143 nan 8.230 nan 0.000 0.540 235 K N 1.554 121.930 120.400 -0.040 0.000 2.097 235 K HA -0.184 4.138 4.320 0.003 0.000 0.206 235 K C 1.965 178.553 176.600 -0.021 0.000 1.049 235 K CA 1.606 57.871 56.287 -0.038 0.000 0.933 235 K CB 0.065 32.455 32.500 -0.184 0.000 0.717 235 K HN 0.104 nan 8.250 nan 0.000 0.442 236 K N -1.203 119.177 120.400 -0.033 0.000 2.097 236 K HA -0.154 4.168 4.320 0.003 0.000 0.205 236 K C 1.900 178.533 176.600 0.055 0.000 1.050 236 K CA 1.398 57.682 56.287 -0.005 0.000 0.938 236 K CB -0.322 32.174 32.500 -0.007 0.000 0.718 236 K HN 0.339 nan 8.250 nan 0.000 0.442 237 W N 1.319 122.603 121.300 -0.028 0.000 2.418 237 W HA -0.071 4.591 4.660 0.002 0.000 0.292 237 W C 1.318 177.804 176.519 -0.055 0.000 1.213 237 W CA 1.024 58.358 57.345 -0.018 0.000 1.283 237 W CB -0.105 29.398 29.460 0.072 0.000 1.119 237 W HN -0.037 nan 8.180 nan 0.000 0.542 238 I N 0.467 120.997 120.570 -0.067 0.000 2.142 238 I HA -0.378 3.794 4.170 0.003 0.000 0.240 238 I C 2.673 178.527 176.117 -0.439 0.000 1.078 238 I CA 2.129 63.240 61.300 -0.315 0.000 1.343 238 I CB -0.796 37.165 38.000 -0.065 0.000 1.046 238 I HN 0.089 nan 8.210 nan 0.000 0.405 239 Q N 1.175 120.813 119.800 -0.270 0.000 2.079 239 Q HA -0.286 4.056 4.340 0.003 0.000 0.200 239 Q C 2.135 177.946 176.000 -0.316 0.000 0.974 239 Q CA 1.828 57.474 55.803 -0.263 0.000 0.840 239 Q CB 0.023 28.673 28.738 -0.146 0.000 0.898 239 Q HN 0.202 nan 8.270 nan 0.000 0.430 240 K N -0.083 120.139 120.400 -0.297 0.000 2.015 240 K HA -0.204 4.118 4.320 0.003 0.000 0.216 240 K C 1.734 178.081 176.600 -0.421 0.000 1.052 240 K CA 2.210 58.319 56.287 -0.297 0.000 0.937 240 K CB -0.724 31.636 32.500 -0.233 0.000 0.719 240 K HN 0.154 nan 8.250 nan 0.000 0.446 241 V N 1.123 120.672 119.914 -0.608 0.000 2.220 241 V HA -0.282 3.840 4.120 0.003 0.000 0.242 241 V C 2.357 178.135 176.094 -0.526 0.000 1.041 241 V CA 2.325 64.271 62.300 -0.591 0.000 0.990 241 V CB -0.532 30.725 31.823 -0.944 0.000 0.634 241 V HN 0.390 nan 8.190 nan 0.000 0.452 242 I N 0.623 120.714 120.570 -0.799 0.000 2.121 242 I HA -0.400 3.771 4.170 0.003 0.000 0.243 242 I C 2.419 178.332 176.117 -0.340 0.000 1.047 242 I CA 2.505 63.309 61.300 -0.827 0.000 1.308 242 I CB -0.687 36.743 38.000 -0.951 0.000 1.015 242 I HN 0.528 nan 8.210 nan 0.000 0.410 243 D N 0.918 121.123 120.400 -0.324 0.000 2.116 243 D HA -0.289 4.353 4.640 0.003 0.000 0.193 243 D C 2.098 178.274 176.300 -0.205 0.000 0.998 243 D CA 2.101 55.972 54.000 -0.215 0.000 0.836 243 D CB -0.102 40.573 40.800 -0.208 0.000 0.951 243 D HN 0.613 nan 8.370 nan 0.000 0.449 244 Q N -1.852 117.741 119.800 -0.345 0.000 2.360 244 Q HA 0.152 4.493 4.340 0.003 0.000 0.202 244 Q C -0.373 175.329 176.000 -0.496 0.000 0.915 244 Q CA 0.168 55.698 55.803 -0.456 0.000 0.943 244 Q CB 0.112 28.456 28.738 -0.657 0.000 1.064 244 Q HN 0.186 nan 8.270 nan 0.000 0.511 245 F N 0.000 119.948 119.950 -0.003 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.070 58.000 0.116 0.000 1.383 245 F CB 0.000 39.081 39.000 0.136 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574