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 1mu8_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDACEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGCRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.014 38.000 0.024 0.000 1.214 17 V N 5.672 125.622 119.914 0.060 0.000 2.427 17 V HA 0.476 4.552 4.120 -0.075 0.000 0.286 17 V C 0.643 176.770 176.094 0.055 0.000 1.034 17 V CA -0.306 62.026 62.300 0.053 0.000 0.893 17 V CB 1.390 33.245 31.823 0.053 0.000 0.982 17 V HN 0.856 nan 8.190 nan 0.000 0.452 18 E N 1.845 122.070 120.200 0.042 0.000 2.637 18 E HA -0.173 4.132 4.350 -0.075 0.000 0.265 18 E C 0.510 177.135 176.600 0.041 0.000 1.073 18 E CA 1.013 57.435 56.400 0.037 0.000 0.778 18 E CB -1.152 28.572 29.700 0.039 0.000 1.362 18 E HN 0.990 nan 8.360 nan 0.000 0.413 19 G N -0.210 108.611 108.800 0.036 0.000 2.736 19 G HA2 0.721 4.636 3.960 -0.075 0.000 0.229 19 G HA3 0.721 4.636 3.960 -0.075 0.000 0.229 19 G C -0.046 174.863 174.900 0.016 0.000 1.380 19 G CA 0.374 45.492 45.100 0.030 0.000 1.040 19 G HN 0.410 nan 8.290 nan 0.000 0.568 20 S N -1.295 114.408 115.700 0.006 0.000 2.638 20 S HA 0.475 4.900 4.470 -0.075 0.000 0.274 20 S C -1.619 172.976 174.600 -0.008 0.000 1.157 20 S CA -0.867 57.335 58.200 0.004 0.000 0.826 20 S CB 1.985 65.191 63.200 0.010 0.000 1.139 20 S HN 0.387 nan 8.310 nan 0.000 0.474 21 D N 1.586 121.987 120.400 0.002 0.000 2.455 21 D HA 0.486 5.082 4.640 -0.075 0.000 0.241 21 D C 0.525 176.837 176.300 0.019 0.000 1.138 21 D CA 0.415 54.418 54.000 0.004 0.000 0.877 21 D CB 1.000 41.822 40.800 0.036 0.000 1.187 21 D HN 0.848 nan 8.370 nan 0.000 0.451 22 A N 2.691 125.525 122.820 0.023 0.000 2.304 22 A HA 0.249 4.524 4.320 -0.075 0.000 0.271 22 A C 0.453 178.109 177.584 0.119 0.000 1.091 22 A CA -0.472 51.583 52.037 0.030 0.000 0.812 22 A CB 0.464 19.448 19.000 -0.027 0.000 1.056 22 A HN 0.522 nan 8.150 nan 0.000 0.489 23 E N 0.642 120.851 120.200 0.015 0.000 2.349 23 E HA 0.269 4.574 4.350 -0.075 0.000 0.262 23 E C -0.287 176.247 176.600 -0.109 0.000 1.088 23 E CA -0.707 55.673 56.400 -0.034 0.000 0.899 23 E CB 0.656 30.324 29.700 -0.052 0.000 1.044 23 E HN 0.460 nan 8.360 nan 0.000 0.420 24 I N 1.669 122.111 120.570 -0.213 0.000 2.710 24 I HA -0.052 4.073 4.170 -0.075 0.000 0.286 24 I C 1.575 177.621 176.117 -0.118 0.000 1.181 24 I CA 1.051 62.201 61.300 -0.250 0.000 1.430 24 I CB -0.440 37.450 38.000 -0.183 0.000 1.367 24 I HN 0.946 nan 8.210 nan 0.000 0.577 25 G N 5.231 113.992 108.800 -0.066 0.000 2.175 25 G HA2 -0.370 3.545 3.960 -0.075 0.000 0.265 25 G HA3 -0.370 3.545 3.960 -0.075 0.000 0.265 25 G C 1.034 175.771 174.900 -0.271 0.000 0.979 25 G CA 0.754 45.770 45.100 -0.139 0.000 0.663 25 G HN 0.657 nan 8.290 nan 0.000 0.533 26 M N 0.015 119.462 119.600 -0.255 0.000 2.229 26 M HA 0.127 4.562 4.480 -0.075 0.000 0.264 26 M C 0.798 176.746 176.300 -0.588 0.000 1.063 26 M CA 2.011 57.111 55.300 -0.334 0.000 1.114 26 M CB 0.202 32.670 32.600 -0.220 0.000 1.387 26 M HN 0.171 nan 8.290 nan 0.000 0.420 27 S N 0.754 116.071 115.700 -0.640 0.000 2.235 27 S HA 0.276 4.701 4.470 -0.075 0.000 0.152 27 S C -1.978 172.015 174.600 -1.011 0.000 1.649 27 S CA -0.995 56.579 58.200 -1.043 0.000 1.277 27 S CB 0.927 63.776 63.200 -0.586 0.000 1.299 27 S HN 0.305 nan 8.310 nan 0.000 0.388 28 P HA -0.067 nan 4.420 nan 0.000 0.226 28 P C 0.652 177.766 177.300 -0.310 0.000 1.146 28 P CA 0.841 63.633 63.100 -0.514 0.000 0.773 28 P CB -0.237 31.232 31.700 -0.385 0.000 0.772 29 W N -0.699 120.586 121.300 -0.026 0.000 3.197 29 W HA 0.380 5.000 4.660 -0.066 0.000 0.274 29 W C 0.705 177.246 176.519 0.037 0.000 1.297 29 W CA -0.629 56.713 57.345 -0.005 0.000 1.662 29 W CB -1.538 27.906 29.460 -0.028 0.000 1.106 29 W HN -0.147 nan 8.180 nan 0.000 0.663 30 Q N 2.266 122.083 119.800 0.029 0.000 2.300 30 Q HA 0.303 4.598 4.340 -0.075 0.000 0.280 30 Q C -0.741 175.394 176.000 0.224 0.000 1.033 30 Q CA 0.295 56.168 55.803 0.116 0.000 0.903 30 Q CB 0.865 29.558 28.738 -0.075 0.000 1.195 30 Q HN 0.113 nan 8.270 nan 0.000 0.386 31 V N 5.440 125.524 119.914 0.283 0.000 2.823 31 V HA 0.470 4.545 4.120 -0.075 0.000 0.312 31 V C -0.415 175.911 176.094 0.385 0.000 1.072 31 V CA -0.922 61.556 62.300 0.297 0.000 0.937 31 V CB 1.961 33.919 31.823 0.226 0.000 1.013 31 V HN 0.944 nan 8.190 nan 0.000 0.430 32 M N 4.476 124.249 119.600 0.287 0.000 2.205 32 M HA 0.565 5.000 4.480 -0.075 0.000 0.344 32 M C -1.614 174.782 176.300 0.161 0.000 1.085 32 M CA -0.582 54.844 55.300 0.210 0.000 1.001 32 M CB 1.190 33.692 32.600 -0.163 0.000 1.626 32 M HN 0.551 nan 8.290 nan 0.000 0.442 33 L N 5.653 126.984 121.223 0.180 0.000 2.260 33 L HA 0.400 4.695 4.340 -0.075 0.000 0.289 33 L C -1.241 175.741 176.870 0.187 0.000 1.057 33 L CA -0.280 54.651 54.840 0.152 0.000 0.811 33 L CB 0.681 42.806 42.059 0.110 0.000 1.184 33 L HN 0.638 nan 8.230 nan 0.000 0.429 34 F N 4.492 124.437 119.950 -0.008 0.000 2.467 34 F HA 0.476 4.971 4.527 -0.054 0.000 0.336 34 F C 0.497 176.285 175.800 -0.020 0.000 1.123 34 F CA -0.573 57.410 58.000 -0.027 0.000 0.964 34 F CB 1.239 40.212 39.000 -0.046 0.000 1.136 34 F HN 0.408 nan 8.300 nan 0.000 0.447 35 R N 1.724 121.930 120.500 -0.491 0.000 2.650 35 R HA 0.438 4.733 4.340 -0.075 0.000 0.232 35 R C -0.266 175.778 176.300 -0.426 0.000 1.247 35 R CA -0.089 55.799 56.100 -0.354 0.000 1.061 35 R CB 0.485 30.602 30.300 -0.304 0.000 1.279 35 R HN 0.720 nan 8.270 nan 0.000 0.549 36 S N 2.056 117.689 115.700 -0.112 0.000 2.488 36 S HA 0.231 4.656 4.470 -0.075 0.000 0.278 36 S C -1.915 172.627 174.600 -0.096 0.000 1.259 36 S CA -1.257 56.886 58.200 -0.095 0.000 1.061 36 S CB 0.625 63.791 63.200 -0.055 0.000 0.910 36 S HN 0.470 nan 8.310 nan 0.000 0.491 37 P HA 0.135 nan 4.420 nan 0.000 0.275 37 P C -0.694 176.490 177.300 -0.194 0.000 1.227 37 P CA -0.438 62.597 63.100 -0.109 0.000 0.781 37 P CB 0.473 32.123 31.700 -0.083 0.000 0.906 38 Q N 2.292 121.981 119.800 -0.185 0.000 2.239 38 Q HA 0.071 4.366 4.340 -0.075 0.000 0.286 38 Q C 0.421 176.163 176.000 -0.428 0.000 1.102 38 Q CA 0.818 56.404 55.803 -0.362 0.000 0.936 38 Q CB 0.170 28.914 28.738 0.011 0.000 1.127 38 Q HN 0.567 nan 8.270 nan 0.000 0.380 39 E N 1.348 121.049 120.200 -0.832 0.000 2.401 39 E HA 0.301 4.607 4.350 -0.075 0.000 0.280 39 E C -1.571 174.778 176.600 -0.417 0.000 1.039 39 E CA -1.022 55.126 56.400 -0.419 0.000 0.814 39 E CB 0.647 30.222 29.700 -0.209 0.000 1.275 39 E HN 0.292 nan 8.360 nan 0.000 0.448 40 L N 2.620 123.811 121.223 -0.053 0.000 2.410 40 L HA 0.234 4.529 4.340 -0.075 0.000 0.273 40 L C -0.340 176.543 176.870 0.022 0.000 1.144 40 L CA 0.224 55.106 54.840 0.070 0.000 0.863 40 L CB 0.373 42.501 42.059 0.114 0.000 1.140 40 L HN 0.846 nan 8.230 nan 0.000 0.463 41 L N 3.665 124.910 121.223 0.036 0.000 2.347 41 L HA 0.255 4.550 4.340 -0.075 0.000 0.196 41 L C 0.368 177.282 176.870 0.074 0.000 1.072 41 L CA 0.246 55.103 54.840 0.028 0.000 0.817 41 L CB 0.185 42.244 42.059 0.001 0.000 1.029 41 L HN 0.636 nan 8.230 nan 0.000 0.478 42 c N -1.978 116.686 118.600 0.108 0.000 3.284 42 c HA 0.605 5.130 4.570 -0.075 0.000 0.348 42 c C 0.272 174.480 174.090 0.197 0.000 1.448 42 c CA -0.997 55.409 56.329 0.129 0.000 1.223 42 c CB 0.951 43.495 42.510 0.057 0.000 1.588 42 c HN 0.432 nan 8.230 nan 0.000 0.451 43 G N -0.120 108.801 108.800 0.200 0.000 2.511 43 G HA2 0.881 4.796 3.960 -0.075 0.000 0.316 43 G HA3 0.881 4.796 3.960 -0.075 0.000 0.316 43 G C -0.690 174.327 174.900 0.196 0.000 1.210 43 G CA 0.418 45.666 45.100 0.247 0.000 0.969 43 G HN 1.671 nan 8.290 nan 0.000 0.492 44 A N -0.894 122.055 122.820 0.214 0.000 2.511 44 A HA 0.843 5.118 4.320 -0.075 0.000 0.293 44 A C -0.424 177.291 177.584 0.219 0.000 1.098 44 A CA 0.169 52.323 52.037 0.195 0.000 0.643 44 A CB 0.976 20.085 19.000 0.182 0.000 1.302 44 A HN 2.132 nan 8.150 nan 0.000 0.446 45 S N -0.718 115.112 115.700 0.218 0.000 2.569 45 S HA 0.712 5.138 4.470 -0.075 0.000 0.280 45 S C -1.322 173.416 174.600 0.231 0.000 1.111 45 S CA -0.570 57.777 58.200 0.244 0.000 0.887 45 S CB 1.475 64.806 63.200 0.218 0.000 1.095 45 S HN 1.872 nan 8.310 nan 0.000 0.476 46 L N 3.037 124.412 121.223 0.254 0.000 2.257 46 L HA 0.577 4.872 4.340 -0.075 0.000 0.290 46 L C 0.450 177.426 176.870 0.177 0.000 1.044 46 L CA -0.478 54.495 54.840 0.221 0.000 0.810 46 L CB 0.617 42.802 42.059 0.210 0.000 1.193 46 L HN 0.867 nan 8.230 nan 0.000 0.425 47 I N 1.197 121.874 120.570 0.179 0.000 4.057 47 I HA 0.409 4.534 4.170 -0.075 0.000 0.334 47 I C 0.363 176.563 176.117 0.138 0.000 1.308 47 I CA 0.236 61.610 61.300 0.123 0.000 1.125 47 I CB 0.070 38.142 38.000 0.120 0.000 1.034 47 I HN 0.597 nan 8.210 nan 0.000 0.401 48 S N 0.512 116.347 115.700 0.225 0.000 2.661 48 S HA 0.149 4.575 4.470 -0.075 0.000 0.268 48 S C 0.027 174.859 174.600 0.386 0.000 1.162 48 S CA -0.054 58.321 58.200 0.292 0.000 0.817 48 S CB 0.913 64.308 63.200 0.325 0.000 1.141 48 S HN 0.321 nan 8.310 nan 0.000 0.477 49 D N -0.246 120.402 120.400 0.413 0.000 2.348 49 D HA -0.013 4.583 4.640 -0.075 0.000 0.216 49 D C 1.196 177.580 176.300 0.140 0.000 0.970 49 D CA 0.562 54.725 54.000 0.272 0.000 0.889 49 D CB -0.070 40.694 40.800 -0.060 0.000 0.912 49 D HN 0.426 nan 8.370 nan 0.000 0.524 50 R N -1.605 118.986 120.500 0.150 0.000 2.517 50 R HA 0.219 4.514 4.340 -0.075 0.000 0.265 50 R C -0.839 175.322 176.300 -0.232 0.000 0.921 50 R CA -0.159 55.907 56.100 -0.057 0.000 1.054 50 R CB 0.442 30.672 30.300 -0.117 0.000 1.340 50 R HN -0.023 nan 8.270 nan 0.000 0.551 51 W N -0.309 121.051 121.300 0.100 0.000 2.666 51 W HA 0.620 5.236 4.660 -0.074 0.000 0.334 51 W C -0.867 175.717 176.519 0.108 0.000 1.051 51 W CA -0.771 56.630 57.345 0.093 0.000 1.224 51 W CB 1.786 31.285 29.460 0.065 0.000 1.405 51 W HN -0.402 nan 8.180 nan 0.000 0.513 52 V N 3.951 124.076 119.914 0.352 0.000 2.656 52 V HA 0.483 4.559 4.120 -0.075 0.000 0.307 52 V C -1.073 175.189 176.094 0.280 0.000 1.051 52 V CA -1.107 61.353 62.300 0.266 0.000 0.893 52 V CB 1.724 33.662 31.823 0.192 0.000 0.999 52 V HN 0.367 nan 8.190 nan 0.000 0.426 53 L N 3.810 125.177 121.223 0.239 0.000 2.329 53 L HA 0.910 5.205 4.340 -0.075 0.000 0.279 53 L C -0.113 176.873 176.870 0.195 0.000 1.014 53 L CA 0.788 55.765 54.840 0.227 0.000 0.814 53 L CB 1.964 44.148 42.059 0.209 0.000 1.257 53 L HN 0.883 nan 8.230 nan 0.000 0.424 54 T N 2.785 117.445 114.554 0.176 0.000 2.671 54 T HA 0.801 5.106 4.350 -0.075 0.000 0.300 54 T C -1.431 173.317 174.700 0.079 0.000 1.238 54 T CA -0.053 62.121 62.100 0.123 0.000 1.020 54 T CB 1.138 70.064 68.868 0.095 0.000 1.503 54 T HN 0.856 nan 8.240 nan 0.000 0.497 55 A N 0.730 123.547 122.820 -0.004 0.000 2.331 55 A HA 0.716 4.991 4.320 -0.075 0.000 0.283 55 A C 1.487 178.959 177.584 -0.187 0.000 1.142 55 A CA 0.246 52.241 52.037 -0.071 0.000 0.812 55 A CB 0.288 19.214 19.000 -0.124 0.000 1.074 55 A HN 1.236 nan 8.150 nan 0.000 0.497 56 A N 1.481 124.155 122.820 -0.243 0.000 1.978 56 A HA -0.174 4.102 4.320 -0.075 0.000 0.220 56 A C 1.770 179.131 177.584 -0.372 0.000 1.170 56 A CA 1.789 53.562 52.037 -0.439 0.000 0.636 56 A CB -0.988 17.434 19.000 -0.963 0.000 0.810 56 A HN 1.096 nan 8.150 nan 0.000 0.448 57 H N -1.895 117.058 119.070 -0.195 0.000 2.545 57 H HA -0.056 4.455 4.556 -0.074 0.000 0.282 57 H C 1.703 177.054 175.328 0.038 0.000 1.020 57 H CA 1.267 57.350 56.048 0.058 0.000 1.243 57 H CB -0.703 29.173 29.762 0.190 0.000 1.377 57 H HN 0.430 nan 8.280 nan 0.000 0.581 58 c N 1.135 119.520 118.600 -0.359 0.000 2.446 58 c HA 0.192 4.717 4.570 -0.075 0.000 0.279 58 c C 1.523 175.568 174.090 -0.075 0.000 1.366 58 c CA -0.112 56.089 56.329 -0.214 0.000 1.763 58 c CB -0.632 41.758 42.510 -0.202 0.000 1.929 58 c HN 0.351 nan 8.230 nan 0.000 0.509 59 L N 0.184 121.365 121.223 -0.071 0.000 2.331 59 L HA 0.454 4.750 4.340 -0.075 0.000 0.268 59 L C 0.650 177.503 176.870 -0.029 0.000 1.015 59 L CA -0.213 54.602 54.840 -0.042 0.000 0.807 59 L CB 1.012 43.048 42.059 -0.040 0.000 1.293 59 L HN 0.108 nan 8.230 nan 0.000 0.451 60 T N -3.609 110.922 114.554 -0.039 0.000 2.923 60 T HA 0.274 4.579 4.350 -0.075 0.000 0.281 60 T C 0.708 175.384 174.700 -0.039 0.000 0.995 60 T CA -0.679 61.396 62.100 -0.042 0.000 0.985 60 T CB 1.480 70.324 68.868 -0.040 0.000 1.114 60 T HN 0.528 nan 8.240 nan 0.000 0.548 61 E N 0.621 120.793 120.200 -0.047 0.000 2.085 61 E HA -0.122 4.183 4.350 -0.075 0.000 0.194 61 E C 1.653 178.235 176.600 -0.030 0.000 0.994 61 E CA 1.503 57.877 56.400 -0.043 0.000 0.801 61 E CB -0.432 29.233 29.700 -0.059 0.000 0.743 61 E HN 0.642 nan 8.360 nan 0.000 0.453 62 N N 0.470 119.152 118.700 -0.030 0.000 2.521 62 N HA -0.044 4.651 4.740 -0.075 0.000 0.188 62 N C 0.092 175.589 175.510 -0.022 0.000 1.146 62 N CA 0.557 53.593 53.050 -0.023 0.000 0.893 62 N CB 0.294 38.767 38.487 -0.023 0.000 0.975 62 N HN 0.124 nan 8.380 nan 0.000 0.451 63 D N -0.521 119.863 120.400 -0.026 0.000 2.366 63 D HA 0.150 4.746 4.640 -0.075 0.000 0.205 63 D C 0.245 176.527 176.300 -0.029 0.000 1.022 63 D CA 0.387 54.368 54.000 -0.031 0.000 0.868 63 D CB 0.590 41.367 40.800 -0.038 0.000 0.953 63 D HN 0.220 nan 8.370 nan 0.000 0.514 64 L N -0.391 120.824 121.223 -0.013 0.000 2.283 64 L HA 0.588 4.883 4.340 -0.075 0.000 0.259 64 L C -0.577 176.317 176.870 0.041 0.000 1.027 64 L CA -1.032 53.812 54.840 0.008 0.000 0.828 64 L CB 2.067 44.132 42.059 0.010 0.000 1.380 64 L HN -0.325 nan 8.230 nan 0.000 0.425 65 L N 0.779 122.056 121.223 0.090 0.000 2.388 65 L HA 0.635 4.930 4.340 -0.075 0.000 0.264 65 L C -1.042 175.902 176.870 0.122 0.000 0.998 65 L CA -0.934 53.971 54.840 0.108 0.000 0.817 65 L CB 2.787 44.939 42.059 0.155 0.000 1.338 65 L HN 0.233 nan 8.230 nan 0.000 0.414 66 V N 2.518 122.484 119.914 0.086 0.000 2.398 66 V HA 0.464 4.539 4.120 -0.075 0.000 0.286 66 V C -0.284 175.848 176.094 0.063 0.000 1.026 66 V CA -0.510 61.843 62.300 0.087 0.000 0.868 66 V CB 1.712 33.583 31.823 0.080 0.000 0.982 66 V HN 0.653 nan 8.190 nan 0.000 0.443 67 R N 5.832 126.360 120.500 0.047 0.000 2.360 67 R HA 0.665 4.960 4.340 -0.075 0.000 0.318 67 R C -1.102 175.222 176.300 0.040 0.000 0.950 67 R CA -0.423 55.673 56.100 -0.007 0.000 0.837 67 R CB 1.668 31.887 30.300 -0.134 0.000 1.165 67 R HN 0.588 nan 8.270 nan 0.000 0.458 68 I N 0.692 121.298 120.570 0.060 0.000 2.493 68 I HA 0.425 4.550 4.170 -0.075 0.000 0.298 68 I C 1.040 177.209 176.117 0.086 0.000 0.998 68 I CA -0.531 60.831 61.300 0.103 0.000 1.137 68 I CB 2.033 40.107 38.000 0.125 0.000 1.310 68 I HN 0.887 nan 8.210 nan 0.000 0.445 69 G N 3.458 112.328 108.800 0.116 0.000 2.141 69 G HA2 -0.216 3.699 3.960 -0.075 0.000 0.242 69 G HA3 -0.216 3.699 3.960 -0.075 0.000 0.242 69 G C 0.114 175.053 174.900 0.066 0.000 0.982 69 G CA -0.348 44.815 45.100 0.105 0.000 0.662 69 G HN 0.603 nan 8.290 nan 0.000 0.527 70 K N -1.254 119.218 120.400 0.120 0.000 2.107 70 K HA 0.589 4.864 4.320 -0.075 0.000 0.251 70 K C 0.773 177.577 176.600 0.341 0.000 1.012 70 K CA -0.166 56.197 56.287 0.126 0.000 0.920 70 K CB 1.027 33.515 32.500 -0.020 0.000 1.033 70 K HN 0.319 nan 8.250 nan 0.000 0.478 71 H N -0.701 118.468 119.070 0.165 0.000 2.312 71 H HA 0.113 4.612 4.556 -0.094 0.000 0.215 71 H C 0.016 175.524 175.328 0.299 0.000 0.870 71 H CA 0.194 56.369 56.048 0.213 0.000 0.982 71 H CB 0.441 30.232 29.762 0.048 0.000 1.330 71 H HN 0.454 nan 8.280 nan 0.000 0.399 72 S N 0.699 116.459 115.700 0.100 0.000 2.548 72 S HA 0.143 4.568 4.470 -0.075 0.000 0.277 72 S C 1.425 175.948 174.600 -0.129 0.000 1.315 72 S CA -0.315 57.880 58.200 -0.008 0.000 1.050 72 S CB 1.036 64.221 63.200 -0.024 0.000 0.918 72 S HN 0.545 nan 8.310 nan 0.000 0.497 73 R N 2.066 122.483 120.500 -0.139 0.000 2.062 73 R HA -0.067 4.228 4.340 -0.075 0.000 0.231 73 R C 1.988 178.096 176.300 -0.319 0.000 1.136 73 R CA 2.177 58.031 56.100 -0.410 0.000 0.948 73 R CB -0.790 29.453 30.300 -0.095 0.000 0.845 73 R HN 0.840 nan 8.270 nan 0.000 0.430 74 T N -1.375 113.089 114.554 -0.149 0.000 3.037 74 T HA 0.241 4.546 4.350 -0.075 0.000 0.251 74 T C 0.594 175.240 174.700 -0.091 0.000 1.079 74 T CA -0.439 61.603 62.100 -0.098 0.000 1.067 74 T CB 0.139 68.989 68.868 -0.029 0.000 0.948 74 T HN -0.032 nan 8.240 nan 0.000 0.496 75 R N 1.120 121.567 120.500 -0.089 0.000 2.490 75 R HA 0.443 4.738 4.340 -0.075 0.000 0.278 75 R C -0.264 176.000 176.300 -0.061 0.000 1.069 75 R CA -0.814 55.254 56.100 -0.054 0.000 1.080 75 R CB 0.282 30.555 30.300 -0.045 0.000 1.030 75 R HN 0.369 nan 8.270 nan 0.000 0.491 76 Y N 1.505 121.723 120.300 -0.135 0.000 2.488 76 Y HA 0.430 4.950 4.550 -0.049 0.000 0.385 76 Y C -0.025 175.806 175.900 -0.115 0.000 1.371 76 Y CA -0.722 57.289 58.100 -0.148 0.000 1.712 76 Y CB 0.793 39.178 38.460 -0.125 0.000 1.715 76 Y HN 0.560 nan 8.280 nan 0.000 0.607 77 R N 1.053 121.147 120.500 -0.678 0.000 2.579 77 R HA 0.218 4.513 4.340 -0.075 0.000 0.260 77 R C -0.718 175.410 176.300 -0.287 0.000 1.103 77 R CA 0.202 55.993 56.100 -0.515 0.000 0.942 77 R CB 0.442 30.624 30.300 -0.196 0.000 1.251 77 R HN 0.983 nan 8.270 nan 0.000 0.450 78 N N 1.882 120.460 118.700 -0.203 0.000 2.936 78 N HA -0.266 4.430 4.740 -0.075 0.000 0.236 78 N C 0.489 175.919 175.510 -0.133 0.000 0.930 78 N CA 1.524 54.504 53.050 -0.116 0.000 0.966 78 N CB -0.712 37.727 38.487 -0.080 0.000 1.090 78 N HN 0.516 nan 8.380 nan 0.000 0.592 79 I N 0.550 120.984 120.570 -0.227 0.000 3.393 79 I HA 0.005 4.131 4.170 -0.075 0.000 0.250 79 I C 1.152 177.158 176.117 -0.185 0.000 1.122 79 I CA -0.035 61.102 61.300 -0.271 0.000 1.484 79 I CB 0.059 37.787 38.000 -0.453 0.000 1.468 79 I HN 0.157 nan 8.210 nan 0.000 0.461 80 E N 3.011 123.075 120.200 -0.225 0.000 2.374 80 E HA 0.235 4.540 4.350 -0.075 0.000 0.260 80 E C -0.751 175.804 176.600 -0.075 0.000 1.101 80 E CA -0.437 55.881 56.400 -0.136 0.000 0.907 80 E CB 0.933 30.527 29.700 -0.176 0.000 1.014 80 E HN -0.051 nan 8.360 nan 0.000 0.427 81 K N 2.567 122.964 120.400 -0.005 0.000 2.397 81 K HA 0.447 4.722 4.320 -0.075 0.000 0.253 81 K C -0.677 175.947 176.600 0.040 0.000 0.932 81 K CA -0.644 55.662 56.287 0.032 0.000 0.795 81 K CB 1.715 34.248 32.500 0.054 0.000 1.159 81 K HN 0.572 nan 8.250 nan 0.000 0.424 82 I N 0.980 121.581 120.570 0.052 0.000 2.412 82 I HA 0.286 4.411 4.170 -0.075 0.000 0.296 82 I C 0.309 176.448 176.117 0.037 0.000 0.987 82 I CA -0.525 60.800 61.300 0.041 0.000 1.180 82 I CB 1.910 39.935 38.000 0.041 0.000 1.340 82 I HN 0.405 nan 8.210 nan 0.000 0.455 83 S N 6.410 122.131 115.700 0.036 0.000 2.569 83 S HA 0.692 5.117 4.470 -0.075 0.000 0.280 83 S C -0.639 173.973 174.600 0.021 0.000 1.111 83 S CA -0.785 57.430 58.200 0.026 0.000 0.887 83 S CB 1.509 64.725 63.200 0.026 0.000 1.095 83 S HN 0.492 nan 8.310 nan 0.000 0.476 84 M N 3.008 122.611 119.600 0.006 0.000 2.471 84 M HA 0.482 4.917 4.480 -0.075 0.000 0.309 84 M C -0.943 175.346 176.300 -0.018 0.000 1.186 84 M CA -0.623 54.676 55.300 -0.001 0.000 1.008 84 M CB 1.003 33.599 32.600 -0.007 0.000 1.551 84 M HN 0.462 nan 8.290 nan 0.000 0.477 85 L N 0.805 122.015 121.223 -0.022 0.000 2.309 85 L HA 0.299 4.595 4.340 -0.075 0.000 0.282 85 L C 1.018 177.853 176.870 -0.059 0.000 1.036 85 L CA -0.157 54.657 54.840 -0.043 0.000 0.806 85 L CB 1.289 43.329 42.059 -0.032 0.000 1.220 85 L HN 0.825 nan 8.230 nan 0.000 0.429 86 E N 1.787 121.936 120.200 -0.085 0.000 2.166 86 E HA 0.034 4.339 4.350 -0.075 0.000 0.192 86 E C -0.043 176.502 176.600 -0.092 0.000 0.967 86 E CA 0.518 56.871 56.400 -0.078 0.000 0.840 86 E CB 0.715 30.363 29.700 -0.086 0.000 0.795 86 E HN 0.459 nan 8.360 nan 0.000 0.470 87 K N -0.112 120.214 120.400 -0.125 0.000 2.587 87 K HA 0.423 4.698 4.320 -0.075 0.000 0.276 87 K C -1.936 174.524 176.600 -0.233 0.000 0.956 87 K CA -0.380 55.776 56.287 -0.219 0.000 0.857 87 K CB 1.446 33.783 32.500 -0.273 0.000 1.431 87 K HN -0.009 nan 8.250 nan 0.000 0.420 88 I N 3.596 123.958 120.570 -0.346 0.000 2.465 88 I HA 0.418 4.543 4.170 -0.075 0.000 0.291 88 I C -1.122 174.781 176.117 -0.357 0.000 1.014 88 I CA -0.937 60.252 61.300 -0.185 0.000 1.093 88 I CB 1.436 39.385 38.000 -0.084 0.000 1.267 88 I HN 0.533 nan 8.210 nan 0.000 0.431 89 Y N 6.153 126.523 120.300 0.116 0.000 2.326 89 Y HA 0.556 5.061 4.550 -0.075 0.000 0.329 89 Y C -0.145 175.950 175.900 0.326 0.000 0.973 89 Y CA -0.588 57.615 58.100 0.172 0.000 1.162 89 Y CB 1.489 40.018 38.460 0.115 0.000 1.147 89 Y HN 0.296 nan 8.280 nan 0.000 0.456 90 I N 3.107 123.888 120.570 0.352 0.000 2.460 90 I HA 0.196 4.321 4.170 -0.075 0.000 0.298 90 I C 0.194 176.380 176.117 0.116 0.000 0.989 90 I CA -1.055 60.367 61.300 0.202 0.000 1.173 90 I CB 1.075 39.136 38.000 0.103 0.000 1.338 90 I HN 0.607 nan 8.210 nan 0.000 0.456 91 H N 8.205 127.045 119.070 -0.383 0.000 3.070 91 H HA 0.031 4.542 4.556 -0.075 0.000 0.313 91 H C -1.619 173.591 175.328 -0.197 0.000 0.997 91 H CA -1.086 54.505 56.048 -0.762 0.000 1.438 91 H CB 1.246 30.483 29.762 -0.875 0.000 1.455 91 H HN 0.360 nan 8.280 nan 0.000 0.575 92 P HA -0.115 nan 4.420 nan 0.000 0.223 92 P C 0.392 177.812 177.300 0.199 0.000 1.144 92 P CA 1.186 64.346 63.100 0.099 0.000 0.783 92 P CB 0.285 32.017 31.700 0.052 0.000 0.771 93 R N -1.415 119.323 120.500 0.396 0.000 2.586 93 R HA 0.135 4.430 4.340 -0.075 0.000 0.336 93 R C 0.144 176.482 176.300 0.063 0.000 1.060 93 R CA -0.735 55.470 56.100 0.174 0.000 1.079 93 R CB -0.319 30.052 30.300 0.119 0.000 1.317 93 R HN 0.126 nan 8.270 nan 0.000 0.568 94 Y N 2.103 122.411 120.300 0.013 0.000 2.650 94 Y HA -0.011 4.495 4.550 -0.074 0.000 0.331 94 Y C -0.029 175.866 175.900 -0.008 0.000 1.165 94 Y CA -0.634 57.457 58.100 -0.014 0.000 1.473 94 Y CB 0.163 38.678 38.460 0.091 0.000 1.224 94 Y HN -0.084 nan 8.280 nan 0.000 0.533 95 N N 8.625 127.140 118.700 -0.308 0.000 2.949 95 N HA 0.039 4.734 4.740 -0.075 0.000 0.243 95 N C -0.407 174.707 175.510 -0.661 0.000 1.113 95 N CA -0.564 52.182 53.050 -0.507 0.000 0.980 95 N CB -0.182 38.114 38.487 -0.318 0.000 1.256 95 N HN 0.814 nan 8.380 nan 0.000 0.508 96 W N 3.471 124.249 121.300 -0.871 0.000 2.564 96 W HA 0.208 4.824 4.660 -0.074 0.000 0.447 96 W C 0.868 177.181 176.519 -0.344 0.000 0.701 96 W CA -0.626 56.321 57.345 -0.663 0.000 2.223 96 W CB -0.797 28.290 29.460 -0.622 0.000 0.990 96 W HN 0.509 nan 8.180 nan 0.000 0.698 97 E N 3.091 123.075 120.200 -0.360 0.000 2.240 97 E HA -0.363 3.942 4.350 -0.075 0.000 0.236 97 E C 1.060 177.466 176.600 -0.322 0.000 1.085 97 E CA 3.107 59.331 56.400 -0.293 0.000 0.979 97 E CB -0.168 29.372 29.700 -0.266 0.000 0.845 97 E HN 0.453 nan 8.360 nan 0.000 0.483 98 N N -1.105 117.393 118.700 -0.337 0.000 2.240 98 N HA 0.079 4.774 4.740 -0.075 0.000 0.240 98 N C 0.115 175.376 175.510 -0.414 0.000 1.277 98 N CA 0.166 52.948 53.050 -0.447 0.000 0.873 98 N CB 0.080 38.354 38.487 -0.355 0.000 1.222 98 N HN 0.337 nan 8.380 nan 0.000 0.507 99 L N -0.282 120.787 121.223 -0.255 0.000 3.865 99 L HA -0.238 4.057 4.340 -0.075 0.000 0.408 99 L C -0.578 176.355 176.870 0.105 0.000 1.209 99 L CA 0.657 55.489 54.840 -0.013 0.000 0.940 99 L CB -1.760 40.292 42.059 -0.013 0.000 1.971 99 L HN 0.268 nan 8.230 nan 0.000 0.899 100 D N 1.387 121.785 120.400 -0.003 0.000 2.424 100 D HA 0.236 4.831 4.640 -0.075 0.000 0.244 100 D C 0.920 177.246 176.300 0.044 0.000 1.134 100 D CA 0.378 54.389 54.000 0.019 0.000 0.881 100 D CB 0.453 41.217 40.800 -0.060 0.000 1.191 100 D HN 0.204 nan 8.370 nan 0.000 0.445 101 R N 1.769 122.274 120.500 0.008 0.000 3.332 101 R HA -0.197 4.098 4.340 -0.075 0.000 0.263 101 R C -0.833 175.488 176.300 0.034 0.000 1.053 101 R CA 0.427 56.458 56.100 -0.115 0.000 0.705 101 R CB -1.751 28.273 30.300 -0.462 0.000 1.166 101 R HN 0.468 nan 8.270 nan 0.000 0.427 102 D N 1.446 121.931 120.400 0.140 0.000 2.498 102 D HA 0.341 4.936 4.640 -0.075 0.000 0.229 102 D C -0.151 176.163 176.300 0.024 0.000 1.188 102 D CA 0.221 54.297 54.000 0.126 0.000 1.028 102 D CB 0.126 41.099 40.800 0.288 0.000 1.087 102 D HN 0.390 nan 8.370 nan 0.000 0.510 103 I N 1.097 121.618 120.570 -0.081 0.000 2.841 103 I HA 0.670 4.796 4.170 -0.075 0.000 0.298 103 I C -1.844 174.281 176.117 0.013 0.000 1.304 103 I CA -0.634 60.675 61.300 0.016 0.000 1.019 103 I CB 1.799 39.860 38.000 0.101 0.000 1.282 103 I HN 0.292 nan 8.210 nan 0.000 0.432 104 A N 6.890 129.814 122.820 0.174 0.000 2.574 104 A HA 0.776 5.052 4.320 -0.075 0.000 0.297 104 A C -2.144 175.667 177.584 0.378 0.000 1.062 104 A CA -0.484 51.722 52.037 0.282 0.000 0.686 104 A CB 1.652 20.720 19.000 0.113 0.000 1.285 104 A HN 0.611 nan 8.150 nan 0.000 0.403 105 L N 1.445 122.958 121.223 0.482 0.000 2.334 105 L HA 0.731 5.026 4.340 -0.075 0.000 0.273 105 L C -0.443 176.708 176.870 0.468 0.000 1.013 105 L CA -0.408 54.701 54.840 0.449 0.000 0.816 105 L CB 2.007 44.279 42.059 0.355 0.000 1.278 105 L HN 0.772 nan 8.230 nan 0.000 0.431 106 M N 3.203 123.049 119.600 0.409 0.000 2.263 106 M HA 0.396 4.831 4.480 -0.075 0.000 0.295 106 M C -0.861 175.454 176.300 0.024 0.000 1.028 106 M CA -0.498 54.930 55.300 0.214 0.000 0.921 106 M CB 2.369 35.046 32.600 0.129 0.000 1.601 106 M HN 0.339 nan 8.290 nan 0.000 0.440 107 K N 4.132 124.392 120.400 -0.233 0.000 2.234 107 K HA 0.578 4.853 4.320 -0.075 0.000 0.277 107 K C -1.103 175.283 176.600 -0.357 0.000 1.038 107 K CA -0.452 55.406 56.287 -0.715 0.000 0.888 107 K CB 0.906 32.887 32.500 -0.866 0.000 1.091 107 K HN 0.725 nan 8.250 nan 0.000 0.467 108 L N 4.684 125.715 121.223 -0.320 0.000 2.439 108 L HA 0.126 4.421 4.340 -0.075 0.000 0.269 108 L C 1.480 178.260 176.870 -0.149 0.000 1.179 108 L CA -0.185 54.558 54.840 -0.161 0.000 0.828 108 L CB 0.641 42.641 42.059 -0.099 0.000 1.106 108 L HN 0.691 nan 8.230 nan 0.000 0.467 109 K N 0.896 121.243 120.400 -0.089 0.000 2.147 109 K HA -0.016 4.259 4.320 -0.075 0.000 0.205 109 K C 0.209 176.773 176.600 -0.059 0.000 1.049 109 K CA 1.159 57.405 56.287 -0.068 0.000 0.936 109 K CB 0.123 32.598 32.500 -0.042 0.000 0.722 109 K HN 0.352 nan 8.250 nan 0.000 0.446 110 K N 0.361 120.729 120.400 -0.054 0.000 2.498 110 K HA 0.337 4.612 4.320 -0.075 0.000 0.254 110 K C -2.867 173.706 176.600 -0.044 0.000 0.933 110 K CA -2.339 53.922 56.287 -0.043 0.000 0.806 110 K CB 2.017 34.501 32.500 -0.028 0.000 1.301 110 K HN -0.278 nan 8.250 nan 0.000 0.432 111 P HA 0.034 nan 4.420 nan 0.000 0.267 111 P C -0.541 176.729 177.300 -0.049 0.000 1.200 111 P CA -0.284 62.785 63.100 -0.053 0.000 0.772 111 P CB 0.517 32.173 31.700 -0.073 0.000 0.855 112 V N 2.493 122.389 119.914 -0.029 0.000 2.481 112 V HA 0.507 4.582 4.120 -0.075 0.000 0.286 112 V C 0.487 176.523 176.094 -0.096 0.000 1.042 112 V CA -0.696 61.606 62.300 0.004 0.000 0.928 112 V CB 1.221 33.109 31.823 0.109 0.000 0.986 112 V HN 0.643 nan 8.190 nan 0.000 0.462 113 A N 4.709 127.492 122.820 -0.063 0.000 2.363 113 A HA 0.700 4.975 4.320 -0.075 0.000 0.270 113 A C -0.402 177.220 177.584 0.063 0.000 1.121 113 A CA -0.253 51.709 52.037 -0.124 0.000 0.800 113 A CB -0.037 18.936 19.000 -0.046 0.000 1.052 113 A HN 0.532 nan 8.150 nan 0.000 0.493 114 F N 1.457 121.446 119.950 0.065 0.000 2.403 114 F HA 0.535 5.015 4.527 -0.078 0.000 0.320 114 F C 1.319 177.168 175.800 0.082 0.000 1.176 114 F CA -0.044 58.012 58.000 0.092 0.000 1.206 114 F CB 0.832 39.907 39.000 0.126 0.000 1.235 114 F HN 0.781 nan 8.300 nan 0.000 0.565 115 S N -0.895 114.980 115.700 0.291 0.000 2.757 115 S HA 0.314 4.740 4.470 -0.075 0.000 0.285 115 S C -0.078 174.506 174.600 -0.026 0.000 1.196 115 S CA -0.754 57.520 58.200 0.124 0.000 0.856 115 S CB 1.108 64.400 63.200 0.152 0.000 1.212 115 S HN 0.320 nan 8.310 nan 0.000 0.516 116 D N 0.022 120.265 120.400 -0.261 0.000 2.310 116 D HA 0.079 4.675 4.640 -0.075 0.000 0.212 116 D C 0.669 176.589 176.300 -0.634 0.000 0.965 116 D CA 1.432 55.109 54.000 -0.539 0.000 0.879 116 D CB -0.292 40.007 40.800 -0.834 0.000 0.921 116 D HN 0.612 nan 8.370 nan 0.000 0.510 117 Y N -0.878 119.399 120.300 -0.039 0.000 2.445 117 Y HA 0.371 4.898 4.550 -0.038 0.000 0.247 117 Y C 0.652 176.527 175.900 -0.041 0.000 1.129 117 Y CA -0.287 57.774 58.100 -0.065 0.000 1.251 117 Y CB 0.899 39.329 38.460 -0.049 0.000 1.176 117 Y HN -0.206 nan 8.280 nan 0.000 0.522 118 I N 0.716 121.362 120.570 0.127 0.000 2.439 118 I HA 0.349 4.474 4.170 -0.075 0.000 0.283 118 I C -1.277 174.898 176.117 0.096 0.000 1.023 118 I CA -0.503 60.880 61.300 0.139 0.000 1.100 118 I CB 1.389 39.529 38.000 0.232 0.000 1.238 118 I HN 0.064 nan 8.210 nan 0.000 0.445 119 H N 7.190 126.165 119.070 -0.158 0.000 3.086 119 H HA 0.420 4.931 4.556 -0.076 0.000 0.353 119 H C -2.889 172.359 175.328 -0.132 0.000 1.134 119 H CA -1.085 54.758 56.048 -0.343 0.000 1.248 119 H CB 3.114 32.757 29.762 -0.198 0.000 1.878 119 H HN 0.217 nan 8.280 nan 0.000 0.527 120 P HA 0.109 nan 4.420 nan 0.000 0.274 120 P C -0.575 176.740 177.300 0.025 0.000 1.231 120 P CA -0.294 62.705 63.100 -0.168 0.000 0.790 120 P CB 1.830 33.364 31.700 -0.277 0.000 0.951 121 V N 2.770 122.662 119.914 -0.037 0.000 2.837 121 V HA 0.262 4.338 4.120 -0.075 0.000 0.310 121 V C -0.047 175.876 176.094 -0.285 0.000 1.059 121 V CA -0.433 61.594 62.300 -0.454 0.000 1.004 121 V CB 1.203 32.446 31.823 -0.966 0.000 1.045 121 V HN 0.704 nan 8.190 nan 0.000 0.465 122 C N 5.231 124.311 119.300 -0.367 0.000 2.443 122 C HA 0.510 4.926 4.460 -0.075 0.000 0.369 122 C C 0.159 175.124 174.990 -0.042 0.000 1.241 122 C CA -0.871 57.995 59.018 -0.255 0.000 2.413 122 C CB 0.087 27.468 27.740 -0.599 0.000 2.451 122 C HN 0.732 nan 8.230 nan 0.000 0.595 123 L N 4.170 125.457 121.223 0.107 0.000 2.309 123 L HA 0.418 4.713 4.340 -0.075 0.000 0.282 123 L C -1.828 175.237 176.870 0.325 0.000 1.036 123 L CA -1.357 53.601 54.840 0.196 0.000 0.806 123 L CB 1.434 43.578 42.059 0.141 0.000 1.220 123 L HN 0.487 nan 8.230 nan 0.000 0.429 124 P HA 0.095 nan 4.420 nan 0.000 0.271 124 P C -1.504 175.822 177.300 0.043 0.000 1.218 124 P CA -0.378 62.756 63.100 0.056 0.000 0.780 124 P CB 0.899 32.567 31.700 -0.054 0.000 0.901 125 D N 0.105 120.417 120.400 -0.146 0.000 2.385 125 D HA 0.258 4.854 4.640 -0.075 0.000 0.254 125 D C 1.457 177.462 176.300 -0.492 0.000 1.053 125 D CA -0.955 52.977 54.000 -0.114 0.000 0.992 125 D CB 0.997 41.755 40.800 -0.071 0.000 1.145 125 D HN 0.218 nan 8.370 nan 0.000 0.523 126 R N -0.225 119.999 120.500 -0.460 0.000 2.113 126 R HA -0.259 4.037 4.340 -0.075 0.000 0.244 126 R C 1.319 177.311 176.300 -0.513 0.000 1.142 126 R CA 1.876 57.532 56.100 -0.739 0.000 0.953 126 R CB -0.139 30.093 30.300 -0.114 0.000 0.860 126 R HN 0.547 nan 8.270 nan 0.000 0.438 127 E N -0.102 119.918 120.200 -0.300 0.000 2.077 127 E HA -0.070 4.235 4.350 -0.075 0.000 0.193 127 E C 0.410 176.840 176.600 -0.283 0.000 0.989 127 E CA 1.282 57.542 56.400 -0.233 0.000 0.800 127 E CB -0.256 29.350 29.700 -0.157 0.000 0.746 127 E HN 0.218 nan 8.360 nan 0.000 0.452 128 T N 1.458 115.795 114.554 -0.363 0.000 2.784 128 T HA 0.179 4.484 4.350 -0.075 0.000 0.291 128 T C 0.969 175.433 174.700 -0.393 0.000 0.942 128 T CA 0.410 62.253 62.100 -0.428 0.000 1.161 128 T CB 0.206 68.655 68.868 -0.699 0.000 0.885 128 T HN 0.220 nan 8.240 nan 0.000 0.534 129 L N 1.063 122.218 121.223 -0.113 0.000 2.462 129 L HA -0.126 4.169 4.340 -0.075 0.000 0.463 129 L C 0.548 177.338 176.870 -0.134 0.000 0.716 129 L CA 0.163 54.995 54.840 -0.013 0.000 2.997 129 L CB -0.917 41.114 42.059 -0.047 0.000 0.811 129 L HN 0.438 nan 8.230 nan 0.000 0.710 130 L N 2.829 123.900 121.223 -0.254 0.000 2.391 130 L HA 0.282 4.578 4.340 -0.075 0.000 0.249 130 L C 0.327 176.962 176.870 -0.392 0.000 1.308 130 L CA 1.314 55.945 54.840 -0.349 0.000 1.209 130 L CB -0.100 41.733 42.059 -0.376 0.000 1.401 130 L HN 0.101 nan 8.230 nan 0.000 0.416 131 Q N 1.877 121.366 119.800 -0.519 0.000 2.372 131 Q HA 0.670 4.966 4.340 -0.075 0.000 0.273 131 Q C -0.228 175.515 176.000 -0.429 0.000 1.078 131 Q CA -0.953 54.494 55.803 -0.593 0.000 0.806 131 Q CB 2.004 30.129 28.738 -1.021 0.000 1.332 131 Q HN 0.545 nan 8.270 nan 0.000 0.435 132 A N 0.834 123.492 122.820 -0.271 0.000 2.565 132 A HA 0.384 4.659 4.320 -0.075 0.000 0.237 132 A C 1.226 178.772 177.584 -0.064 0.000 1.053 132 A CA 1.343 53.290 52.037 -0.151 0.000 0.755 132 A CB -0.585 18.342 19.000 -0.120 0.000 0.980 132 A HN 1.081 nan 8.150 nan 0.000 0.506 133 G N 0.612 109.418 108.800 0.010 0.000 2.317 133 G HA2 -0.230 3.685 3.960 -0.075 0.000 0.227 133 G HA3 -0.230 3.685 3.960 -0.075 0.000 0.227 133 G C 0.136 175.162 174.900 0.210 0.000 1.042 133 G CA 0.325 45.487 45.100 0.104 0.000 0.623 133 G HN 0.830 nan 8.290 nan 0.000 0.509 134 Y N 2.424 122.688 120.300 -0.060 0.000 2.425 134 Y HA 0.520 5.026 4.550 -0.075 0.000 0.331 134 Y C 1.210 177.090 175.900 -0.034 0.000 1.157 134 Y CA -0.434 57.633 58.100 -0.054 0.000 1.372 134 Y CB 0.597 39.011 38.460 -0.076 0.000 1.253 134 Y HN 0.165 nan 8.280 nan 0.000 0.536 135 K N 1.918 122.363 120.400 0.076 0.000 2.130 135 K HA 0.640 4.915 4.320 -0.075 0.000 0.268 135 K C 0.354 176.955 176.600 0.002 0.000 0.983 135 K CA -0.530 55.781 56.287 0.041 0.000 0.893 135 K CB 1.357 33.861 32.500 0.008 0.000 1.066 135 K HN 0.853 nan 8.250 nan 0.000 0.450 136 G N 1.099 109.858 108.800 -0.069 0.000 2.788 136 G HA2 0.541 4.457 3.960 -0.075 0.000 0.293 136 G HA3 0.541 4.457 3.960 -0.075 0.000 0.293 136 G C -1.361 173.232 174.900 -0.512 0.000 1.305 136 G CA -0.649 44.145 45.100 -0.511 0.000 1.005 136 G HN 0.518 nan 8.290 nan 0.000 0.496 137 R N -0.590 119.549 120.500 -0.602 0.000 2.561 137 R HA 0.620 4.915 4.340 -0.075 0.000 0.297 137 R C -1.587 174.548 176.300 -0.274 0.000 0.969 137 R CA -0.434 55.506 56.100 -0.267 0.000 0.879 137 R CB 2.125 32.407 30.300 -0.030 0.000 1.178 137 R HN 0.339 nan 8.270 nan 0.000 0.445 138 V N 2.898 122.756 119.914 -0.094 0.000 2.628 138 V HA 0.567 4.642 4.120 -0.075 0.000 0.306 138 V C -0.250 175.850 176.094 0.010 0.000 1.045 138 V CA -0.668 61.651 62.300 0.032 0.000 0.905 138 V CB 1.910 33.847 31.823 0.190 0.000 0.997 138 V HN 0.998 nan 8.190 nan 0.000 0.436 139 T N 0.273 114.827 114.554 -0.000 0.000 2.909 139 T HA 0.952 5.257 4.350 -0.075 0.000 0.299 139 T C -0.245 174.364 174.700 -0.152 0.000 1.073 139 T CA -0.304 61.731 62.100 -0.108 0.000 0.999 139 T CB 2.104 70.870 68.868 -0.171 0.000 1.098 139 T HN 1.474 nan 8.240 nan 0.000 0.477 140 G N -0.095 108.528 108.800 -0.294 0.000 2.368 140 G HA2 0.411 4.326 3.960 -0.075 0.000 0.293 140 G HA3 0.411 4.326 3.960 -0.075 0.000 0.293 140 G C -1.134 173.560 174.900 -0.344 0.000 1.467 140 G CA -0.848 44.070 45.100 -0.304 0.000 0.804 140 G HN 0.667 nan 8.290 nan 0.000 0.535 141 W N 1.104 122.428 121.300 0.040 0.000 3.239 141 W HA 0.355 4.972 4.660 -0.071 0.000 0.368 141 W C 1.195 177.737 176.519 0.039 0.000 1.154 141 W CA -0.136 57.224 57.345 0.025 0.000 1.860 141 W CB 0.651 30.126 29.460 0.024 0.000 1.094 141 W HN 0.817 nan 8.180 nan 0.000 0.643 142 G N 1.601 110.521 108.800 0.201 0.000 2.712 142 G HA2 -0.054 3.861 3.960 -0.075 0.000 0.258 142 G HA3 -0.054 3.861 3.960 -0.075 0.000 0.258 142 G C 0.406 175.377 174.900 0.118 0.000 1.241 142 G CA -0.421 44.771 45.100 0.154 0.000 0.923 142 G HN -0.068 nan 8.290 nan 0.000 0.548 143 N N -0.672 118.086 118.700 0.098 0.000 2.441 143 N HA 0.008 4.704 4.740 -0.075 0.000 0.251 143 N C 1.344 176.893 175.510 0.066 0.000 1.242 143 N CA -0.126 52.971 53.050 0.077 0.000 0.898 143 N CB 1.198 39.725 38.487 0.067 0.000 1.100 143 N HN 0.329 nan 8.380 nan 0.000 0.443 144 L N 0.249 121.505 121.223 0.056 0.000 2.509 144 L HA 0.119 4.415 4.340 -0.075 0.000 0.222 144 L C 0.541 177.436 176.870 0.042 0.000 1.123 144 L CA 0.871 55.738 54.840 0.046 0.000 0.856 144 L CB -0.053 42.030 42.059 0.040 0.000 0.985 144 L HN 0.336 nan 8.230 nan 0.000 0.456 145 K N -0.345 120.081 120.400 0.042 0.000 2.536 145 K HA 0.270 4.545 4.320 -0.075 0.000 0.269 145 K C -0.725 175.899 176.600 0.039 0.000 0.965 145 K CA -0.726 55.583 56.287 0.037 0.000 0.860 145 K CB 2.686 35.205 32.500 0.031 0.000 1.423 145 K HN -0.151 nan 8.250 nan 0.000 0.438 151 Q N 1.830 121.660 119.800 0.050 0.000 2.337 151 Q HA 0.509 4.804 4.340 -0.075 0.000 0.266 151 Q C -2.609 173.431 176.000 0.066 0.000 1.023 151 Q CA -1.878 53.965 55.803 0.066 0.000 0.829 151 Q CB 2.942 31.720 28.738 0.066 0.000 1.306 151 Q HN 0.301 nan 8.270 nan 0.000 0.449 152 P HA 0.022 nan 4.420 nan 0.000 0.274 152 P C 0.023 177.372 177.300 0.082 0.000 1.246 152 P CA -0.151 62.993 63.100 0.074 0.000 0.795 152 P CB 1.614 33.359 31.700 0.075 0.000 1.006 153 S N 0.291 116.022 115.700 0.051 0.000 2.421 153 S HA 0.070 4.495 4.470 -0.075 0.000 0.224 153 S C 0.914 175.535 174.600 0.034 0.000 1.035 153 S CA 0.681 58.903 58.200 0.037 0.000 0.953 153 S CB -0.393 62.820 63.200 0.021 0.000 0.810 153 S HN 0.463 nan 8.310 nan 0.000 0.497 154 V N -0.716 119.200 119.914 0.003 0.000 3.158 154 V HA 0.681 4.756 4.120 -0.075 0.000 0.311 154 V C -0.305 175.742 176.094 -0.079 0.000 1.181 154 V CA -1.483 60.749 62.300 -0.113 0.000 1.054 154 V CB 1.059 32.609 31.823 -0.456 0.000 1.085 154 V HN 0.217 nan 8.190 nan 0.000 0.446 155 L N 2.454 123.544 121.223 -0.222 0.000 2.578 155 L HA 0.251 4.546 4.340 -0.075 0.000 0.279 155 L C 0.247 176.927 176.870 -0.318 0.000 1.227 155 L CA 1.196 55.714 54.840 -0.537 0.000 0.900 155 L CB -0.073 41.641 42.059 -0.575 0.000 1.144 155 L HN 0.834 nan 8.230 nan 0.000 0.496 156 Q N 3.620 123.241 119.800 -0.300 0.000 2.215 156 Q HA 0.622 4.918 4.340 -0.075 0.000 0.256 156 Q C -1.063 174.850 176.000 -0.145 0.000 0.972 156 Q CA -0.539 55.173 55.803 -0.151 0.000 0.889 156 Q CB 2.281 30.970 28.738 -0.083 0.000 1.281 156 Q HN 0.574 nan 8.270 nan 0.000 0.456 157 V N 0.709 120.576 119.914 -0.077 0.000 2.925 157 V HA 0.783 4.858 4.120 -0.075 0.000 0.311 157 V C -1.602 174.488 176.094 -0.008 0.000 1.104 157 V CA -0.668 61.598 62.300 -0.058 0.000 0.954 157 V CB 2.410 34.194 31.823 -0.067 0.000 1.022 157 V HN 0.520 nan 8.190 nan 0.000 0.427 158 V N 5.647 125.568 119.914 0.013 0.000 2.891 158 V HA 0.643 4.718 4.120 -0.075 0.000 0.304 158 V C -1.459 174.669 176.094 0.055 0.000 1.171 158 V CA -0.663 61.670 62.300 0.055 0.000 0.943 158 V CB 2.655 34.530 31.823 0.087 0.000 1.037 158 V HN 0.987 nan 8.190 nan 0.000 0.427 159 N N 6.138 124.889 118.700 0.085 0.000 2.419 159 N HA 0.690 5.386 4.740 -0.075 0.000 0.277 159 N C -1.155 174.414 175.510 0.098 0.000 1.006 159 N CA -0.165 52.924 53.050 0.065 0.000 0.923 159 N CB 1.862 40.397 38.487 0.080 0.000 1.140 159 N HN 0.597 nan 8.380 nan 0.000 0.488 160 L N 2.805 124.044 121.223 0.027 0.000 2.381 160 L HA 0.591 4.886 4.340 -0.075 0.000 0.268 160 L C -2.340 174.491 176.870 -0.065 0.000 0.997 160 L CA -1.933 52.870 54.840 -0.062 0.000 0.818 160 L CB 2.950 45.051 42.059 0.070 0.000 1.310 160 L HN 0.249 nan 8.230 nan 0.000 0.416 161 P HA 0.283 nan 4.420 nan 0.000 0.282 161 P C -0.569 176.702 177.300 -0.049 0.000 1.249 161 P CA -0.334 62.696 63.100 -0.117 0.000 0.806 161 P CB 1.398 32.978 31.700 -0.200 0.000 0.984 162 I N 1.792 122.361 120.570 -0.002 0.000 2.634 162 I HA 0.115 4.240 4.170 -0.075 0.000 0.284 162 I C 0.541 176.592 176.117 -0.111 0.000 1.124 162 I CA -0.332 60.928 61.300 -0.067 0.000 1.417 162 I CB 0.807 38.720 38.000 -0.146 0.000 1.396 162 I HN 0.050 nan 8.210 nan 0.000 0.571 163 V N 5.156 124.974 119.914 -0.161 0.000 2.630 163 V HA 0.197 4.272 4.120 -0.075 0.000 0.305 163 V C -0.205 175.769 176.094 -0.200 0.000 1.046 163 V CA -0.922 61.242 62.300 -0.227 0.000 0.934 163 V CB 1.779 33.331 31.823 -0.452 0.000 1.003 163 V HN 0.655 nan 8.190 nan 0.000 0.451 164 E N 2.521 122.619 120.200 -0.170 0.000 2.452 164 E HA 0.062 4.367 4.350 -0.075 0.000 0.261 164 E C 1.069 177.600 176.600 -0.114 0.000 0.987 164 E CA 0.141 56.468 56.400 -0.121 0.000 0.926 164 E CB 0.302 29.948 29.700 -0.090 0.000 0.934 164 E HN 0.394 nan 8.360 nan 0.000 0.452 165 R N 3.426 123.888 120.500 -0.063 0.000 2.103 165 R HA -0.156 4.139 4.340 -0.075 0.000 0.242 165 R C -0.780 175.517 176.300 -0.004 0.000 1.142 165 R CA 1.521 57.611 56.100 -0.016 0.000 0.960 165 R CB -1.230 29.080 30.300 0.017 0.000 0.858 165 R HN 0.485 nan 8.270 nan 0.000 0.439 166 P HA -0.112 nan 4.420 nan 0.000 0.215 166 P C 1.412 178.712 177.300 -0.001 0.000 1.153 166 P CA 1.054 64.155 63.100 0.002 0.000 0.853 166 P CB 0.052 31.749 31.700 -0.005 0.000 0.788 167 V N -0.715 119.170 119.914 -0.049 0.000 2.358 167 V HA -0.268 3.807 4.120 -0.075 0.000 0.246 167 V C 2.501 178.542 176.094 -0.089 0.000 1.047 167 V CA 1.894 64.147 62.300 -0.078 0.000 1.035 167 V CB -1.521 30.194 31.823 -0.181 0.000 0.658 167 V HN 0.209 nan 8.190 nan 0.000 0.452 168 c N -0.489 118.033 118.600 -0.128 0.000 2.432 168 c HA -0.132 4.393 4.570 -0.075 0.000 0.277 168 c C 2.817 177.045 174.090 0.230 0.000 1.249 168 c CA 0.651 56.969 56.329 -0.019 0.000 1.725 168 c CB -0.931 41.559 42.510 -0.032 0.000 2.028 168 c HN 0.445 nan 8.230 nan 0.000 0.477 169 K N 0.911 121.408 120.400 0.161 0.000 2.032 169 K HA -0.126 4.150 4.320 -0.075 0.000 0.209 169 K C 1.269 177.953 176.600 0.139 0.000 1.048 169 K CA 1.590 57.971 56.287 0.157 0.000 0.927 169 K CB -0.749 31.810 32.500 0.099 0.000 0.712 169 K HN 0.454 nan 8.250 nan 0.000 0.441 170 D N -0.080 120.387 120.400 0.112 0.000 2.378 170 D HA -0.052 4.543 4.640 -0.075 0.000 0.227 170 D C 1.363 177.749 176.300 0.143 0.000 1.012 170 D CA 0.504 54.567 54.000 0.106 0.000 0.905 170 D CB 0.110 40.958 40.800 0.080 0.000 0.895 170 D HN 0.212 nan 8.370 nan 0.000 0.532 171 S N -1.988 113.836 115.700 0.207 0.000 2.524 171 S HA 0.112 4.537 4.470 -0.075 0.000 0.215 171 S C 0.863 175.599 174.600 0.227 0.000 0.986 171 S CA -0.270 58.083 58.200 0.253 0.000 0.911 171 S CB 0.750 64.203 63.200 0.422 0.000 0.805 171 S HN 0.064 nan 8.310 nan 0.000 0.501 172 T N 0.005 114.682 114.554 0.205 0.000 2.841 172 T HA 0.513 4.818 4.350 -0.075 0.000 0.296 172 T C -0.085 174.673 174.700 0.096 0.000 1.166 172 T CA -0.754 61.447 62.100 0.167 0.000 1.007 172 T CB 1.695 70.699 68.868 0.226 0.000 1.253 172 T HN 0.104 nan 8.240 nan 0.000 0.511 173 R N 0.714 121.245 120.500 0.052 0.000 2.254 173 R HA 0.308 4.603 4.340 -0.075 0.000 0.195 173 R C 0.632 176.912 176.300 -0.033 0.000 0.957 173 R CA -0.001 56.104 56.100 0.008 0.000 1.024 173 R CB 0.142 30.436 30.300 -0.010 0.000 0.952 173 R HN 0.459 nan 8.270 nan 0.000 0.484 174 I N 2.079 122.614 120.570 -0.058 0.000 2.692 174 I HA -0.010 4.115 4.170 -0.075 0.000 0.284 174 I C 0.776 176.836 176.117 -0.096 0.000 1.159 174 I CA 0.052 61.256 61.300 -0.160 0.000 1.423 174 I CB 0.334 38.109 38.000 -0.376 0.000 1.380 174 I HN 0.069 nan 8.210 nan 0.000 0.580 175 R N 6.409 126.838 120.500 -0.119 0.000 2.288 175 R HA 0.318 4.613 4.340 -0.075 0.000 0.330 175 R C -0.545 175.733 176.300 -0.036 0.000 1.069 175 R CA -0.313 55.748 56.100 -0.064 0.000 0.941 175 R CB 0.124 30.377 30.300 -0.078 0.000 0.998 175 R HN 0.497 nan 8.270 nan 0.000 0.452 176 I N 4.083 124.672 120.570 0.033 0.000 2.472 176 I HA 0.133 4.258 4.170 -0.075 0.000 0.290 176 I C 0.970 177.140 176.117 0.088 0.000 1.016 176 I CA -0.183 61.179 61.300 0.103 0.000 1.348 176 I CB 1.688 39.802 38.000 0.190 0.000 1.417 176 I HN 0.692 nan 8.210 nan 0.000 0.521 177 T N -0.357 114.261 114.554 0.107 0.000 2.905 177 T HA 0.282 4.587 4.350 -0.075 0.000 0.283 177 T C 0.474 175.232 174.700 0.098 0.000 1.031 177 T CA -0.766 61.377 62.100 0.072 0.000 1.002 177 T CB 1.570 70.460 68.868 0.036 0.000 1.200 177 T HN 0.452 nan 8.240 nan 0.000 0.560 178 D N 0.443 120.876 120.400 0.055 0.000 2.348 178 D HA -0.011 4.585 4.640 -0.075 0.000 0.216 178 D C 0.930 177.260 176.300 0.049 0.000 0.970 178 D CA 0.507 54.534 54.000 0.045 0.000 0.889 178 D CB -0.125 40.670 40.800 -0.009 0.000 0.912 178 D HN 0.454 nan 8.370 nan 0.000 0.524 179 N N 0.467 119.210 118.700 0.071 0.000 2.370 179 N HA 0.068 4.763 4.740 -0.075 0.000 0.198 179 N C 0.361 176.010 175.510 0.232 0.000 1.156 179 N CA 0.204 53.317 53.050 0.105 0.000 0.839 179 N CB 0.334 38.845 38.487 0.039 0.000 0.989 179 N HN 0.396 nan 8.380 nan 0.000 0.468 180 M N -0.957 118.809 119.600 0.277 0.000 2.569 180 M HA 0.593 5.029 4.480 -0.075 0.000 0.279 180 M C -1.395 175.113 176.300 0.347 0.000 1.253 180 M CA -1.183 54.285 55.300 0.280 0.000 0.867 180 M CB 2.319 35.093 32.600 0.291 0.000 1.727 180 M HN -0.130 nan 8.290 nan 0.000 0.467 181 F N -0.070 119.954 119.950 0.124 0.000 2.643 181 F HA 0.934 5.416 4.527 -0.075 0.000 0.314 181 F C -0.990 174.678 175.800 -0.220 0.000 1.096 181 F CA -1.202 56.777 58.000 -0.035 0.000 0.953 181 F CB 1.040 39.971 39.000 -0.116 0.000 1.345 181 F HN 1.065 nan 8.300 nan 0.000 0.468 182 c N 1.786 120.238 118.600 -0.246 0.000 2.667 182 c HA 1.025 5.550 4.570 -0.075 0.000 0.323 182 c C -0.555 173.387 174.090 -0.246 0.000 1.214 182 c CA -0.024 55.910 56.329 -0.657 0.000 1.721 182 c CB 0.766 42.426 42.510 -1.417 0.000 2.275 182 c HN 1.551 nan 8.230 nan 0.000 0.491 183 A N 1.595 124.337 122.820 -0.130 0.000 2.520 183 A HA 0.724 5.000 4.320 -0.075 0.000 0.298 183 A C -1.425 176.237 177.584 0.131 0.000 1.051 183 A CA -0.494 51.538 52.037 -0.009 0.000 0.690 183 A CB 0.598 19.570 19.000 -0.046 0.000 1.281 183 A HN 0.925 nan 8.150 nan 0.000 0.402 184 Y N 1.097 121.502 120.300 0.176 0.000 2.314 184 Y HA 0.218 4.723 4.550 -0.076 0.000 0.334 184 Y C 1.574 177.584 175.900 0.184 0.000 1.266 184 Y CA 0.367 58.560 58.100 0.155 0.000 1.391 184 Y CB 1.049 39.559 38.460 0.085 0.000 1.306 184 Y HN 0.746 nan 8.280 nan 0.000 0.558 185 K N 1.022 121.639 120.400 0.362 0.000 2.400 185 K HA 0.019 4.294 4.320 -0.075 0.000 0.194 185 K C 0.012 176.709 176.600 0.163 0.000 1.033 185 K CA 0.137 56.593 56.287 0.281 0.000 1.021 185 K CB 0.039 32.686 32.500 0.244 0.000 0.808 185 K HN 0.588 nan 8.250 nan 0.000 0.505 186 K N 1.147 121.340 120.400 -0.346 0.000 2.675 186 K HA -0.265 4.010 4.320 -0.075 0.000 0.459 186 K C -0.100 176.250 176.600 -0.417 0.000 2.260 186 K CA 1.115 57.084 56.287 -0.530 0.000 1.686 186 K CB -0.006 31.882 32.500 -1.021 0.000 0.853 186 K HN 0.207 nan 8.250 nan 0.000 0.379 187 R N -0.311 120.073 120.500 -0.193 0.000 3.084 187 R HA 0.782 5.077 4.340 -0.075 0.000 0.234 187 R C -0.253 176.142 176.300 0.159 0.000 1.433 187 R CA -0.732 55.388 56.100 0.032 0.000 1.053 187 R CB 1.860 32.168 30.300 0.014 0.000 1.449 187 R HN 0.823 nan 8.270 nan 0.000 0.505 188 G N 0.645 109.540 108.800 0.157 0.000 2.435 188 G HA2 0.261 4.177 3.960 -0.075 0.000 0.603 188 G HA3 0.261 4.177 3.960 -0.075 0.000 0.603 188 G C -1.977 173.018 174.900 0.158 0.000 1.496 188 G CA -0.575 44.624 45.100 0.165 0.000 0.896 188 G HN 0.587 nan 8.290 nan 0.000 0.657 189 D N -0.648 119.830 120.400 0.130 0.000 2.807 189 D HA 0.738 5.333 4.640 -0.075 0.000 0.279 189 D C 0.241 176.613 176.300 0.119 0.000 1.247 189 D CA 0.666 54.742 54.000 0.127 0.000 0.749 189 D CB 1.340 42.190 40.800 0.084 0.000 1.264 189 D HN 1.298 nan 8.370 nan 0.000 0.421 190 A N -0.062 122.832 122.820 0.123 0.000 2.246 190 A HA 0.790 5.065 4.320 -0.075 0.000 0.291 190 A C -0.004 177.627 177.584 0.078 0.000 1.103 190 A CA -0.102 52.001 52.037 0.109 0.000 0.844 190 A CB 0.816 19.884 19.000 0.114 0.000 1.136 190 A HN 0.712 nan 8.150 nan 0.000 0.500 191 C N -1.421 117.929 119.300 0.082 0.000 3.292 191 C HA 0.487 4.902 4.460 -0.075 0.000 0.369 191 C C -0.775 174.271 174.990 0.094 0.000 1.664 191 C CA -0.636 58.429 59.018 0.078 0.000 1.204 191 C CB 0.491 28.274 27.740 0.072 0.000 1.978 191 C HN 0.951 nan 8.230 nan 0.000 0.435 192 E N 0.706 120.960 120.200 0.091 0.000 2.502 192 E HA 0.346 4.651 4.350 -0.075 0.000 0.261 192 E C 1.004 177.673 176.600 0.114 0.000 0.974 192 E CA 1.337 57.798 56.400 0.102 0.000 0.936 192 E CB 0.145 29.895 29.700 0.084 0.000 0.926 192 E HN 1.290 nan 8.360 nan 0.000 0.459 193 G N 3.695 112.574 108.800 0.131 0.000 2.258 193 G HA2 -0.263 3.653 3.960 -0.075 0.000 0.233 193 G HA3 -0.263 3.653 3.960 -0.075 0.000 0.233 193 G C 0.650 175.653 174.900 0.171 0.000 1.006 193 G CA 0.197 45.386 45.100 0.148 0.000 0.620 193 G HN 0.590 nan 8.290 nan 0.000 0.511 194 D N 1.248 121.739 120.400 0.152 0.000 2.323 194 D HA 0.197 4.792 4.640 -0.075 0.000 0.209 194 D C 1.459 177.850 176.300 0.152 0.000 0.973 194 D CA 0.804 54.891 54.000 0.145 0.000 0.874 194 D CB 0.030 40.901 40.800 0.120 0.000 0.930 194 D HN 0.398 nan 8.370 nan 0.000 0.521 195 S N -0.559 115.239 115.700 0.163 0.000 2.558 195 S HA 0.273 4.698 4.470 -0.075 0.000 0.291 195 S C 1.598 176.256 174.600 0.097 0.000 1.306 195 S CA 0.798 59.100 58.200 0.170 0.000 1.056 195 S CB 0.879 64.239 63.200 0.266 0.000 0.836 195 S HN 0.465 nan 8.310 nan 0.000 0.504 196 G N 1.813 110.663 108.800 0.084 0.000 2.205 196 G HA2 -0.204 3.711 3.960 -0.075 0.000 0.261 196 G HA3 -0.204 3.711 3.960 -0.075 0.000 0.261 196 G C 0.445 175.431 174.900 0.145 0.000 0.980 196 G CA 0.025 45.170 45.100 0.075 0.000 0.632 196 G HN 1.148 nan 8.290 nan 0.000 0.533 197 G N 0.730 109.630 108.800 0.167 0.000 2.606 197 G HA2 0.560 4.475 3.960 -0.075 0.000 0.252 197 G HA3 0.560 4.475 3.960 -0.075 0.000 0.252 197 G C -1.931 173.105 174.900 0.225 0.000 1.206 197 G CA -0.150 45.060 45.100 0.184 0.000 0.861 197 G HN 0.373 nan 8.290 nan 0.000 0.561 198 P HA 0.307 nan 4.420 nan 0.000 0.292 198 P C -1.451 176.002 177.300 0.256 0.000 1.283 198 P CA -0.557 62.684 63.100 0.236 0.000 0.835 198 P CB 1.581 33.396 31.700 0.193 0.000 1.017 199 F N 4.830 124.861 119.950 0.135 0.000 2.361 199 F HA 0.401 4.884 4.527 -0.074 0.000 0.364 199 F C -0.480 175.374 175.800 0.090 0.000 1.117 199 F CA -0.527 57.510 58.000 0.061 0.000 1.071 199 F CB 0.805 39.760 39.000 -0.075 0.000 1.188 199 F HN 0.174 nan 8.300 nan 0.000 0.464 200 V N 4.207 123.988 119.914 -0.223 0.000 3.019 200 V HA 0.727 4.802 4.120 -0.075 0.000 0.317 200 V C -0.705 175.382 176.094 -0.011 0.000 1.094 200 V CA -0.976 61.319 62.300 -0.009 0.000 1.000 200 V CB 2.110 33.999 31.823 0.110 0.000 1.060 200 V HN 0.842 nan 8.190 nan 0.000 0.443 201 M N 2.092 121.772 119.600 0.133 0.000 2.501 201 M HA 0.538 4.973 4.480 -0.075 0.000 0.293 201 M C -0.988 175.231 176.300 -0.135 0.000 1.192 201 M CA -0.558 54.751 55.300 0.015 0.000 0.886 201 M CB 2.848 35.448 32.600 -0.001 0.000 1.710 201 M HN 0.799 nan 8.290 nan 0.000 0.457 202 K N 1.085 121.168 120.400 -0.529 0.000 2.263 202 K HA 0.405 4.680 4.320 -0.075 0.000 0.272 202 K C 0.176 176.550 176.600 -0.377 0.000 1.033 202 K CA -0.178 55.604 56.287 -0.843 0.000 0.884 202 K CB 1.638 33.251 32.500 -1.479 0.000 1.107 202 K HN 0.742 nan 8.250 nan 0.000 0.460 203 S N 3.738 119.338 115.700 -0.167 0.000 2.154 203 S HA -0.170 4.255 4.470 -0.075 0.000 0.154 203 S C 0.797 175.321 174.600 -0.127 0.000 1.392 203 S CA 1.279 59.432 58.200 -0.079 0.000 2.418 203 S CB -0.458 62.795 63.200 0.088 0.000 0.325 203 S HN 1.031 nan 8.310 nan 0.000 0.348 204 N N 0.607 119.305 118.700 -0.004 0.000 2.300 204 N HA -0.377 4.318 4.740 -0.075 0.000 0.235 204 N C -0.088 175.416 175.510 -0.010 0.000 1.305 204 N CA 1.191 54.247 53.050 0.009 0.000 0.781 204 N CB -1.643 36.873 38.487 0.048 0.000 1.217 204 N HN 0.671 nan 8.380 nan 0.000 0.603 205 N N -1.454 117.215 118.700 -0.051 0.000 2.713 205 N HA -0.192 4.503 4.740 -0.075 0.000 0.251 205 N C -0.750 174.681 175.510 -0.132 0.000 1.117 205 N CA 1.505 54.493 53.050 -0.103 0.000 0.770 205 N CB -0.635 37.816 38.487 -0.060 0.000 1.137 205 N HN 0.579 nan 8.380 nan 0.000 0.566 206 R N -0.933 119.499 120.500 -0.113 0.000 2.573 206 R HA 0.423 4.718 4.340 -0.075 0.000 0.272 206 R C -0.461 175.646 176.300 -0.322 0.000 1.009 206 R CA -0.516 55.479 56.100 -0.175 0.000 1.059 206 R CB 0.658 30.801 30.300 -0.263 0.000 1.112 206 R HN 0.108 nan 8.270 nan 0.000 0.517 207 W N 1.328 122.445 121.300 -0.304 0.000 2.365 207 W HA 0.297 4.916 4.660 -0.068 0.000 0.316 207 W C -0.553 175.603 176.519 -0.604 0.000 1.164 207 W CA 0.040 57.184 57.345 -0.336 0.000 1.204 207 W CB 0.606 29.842 29.460 -0.373 0.000 1.213 207 W HN 0.387 nan 8.180 nan 0.000 0.539 208 Y N 1.139 121.410 120.300 -0.048 0.000 2.446 208 Y HA 0.242 4.748 4.550 -0.073 0.000 0.345 208 Y C 0.096 175.956 175.900 -0.067 0.000 0.984 208 Y CA -1.342 56.706 58.100 -0.086 0.000 1.058 208 Y CB 1.891 40.312 38.460 -0.065 0.000 1.220 208 Y HN 0.292 nan 8.280 nan 0.000 0.455 209 Q N 3.307 123.151 119.800 0.073 0.000 2.349 209 Q HA 0.227 4.522 4.340 -0.075 0.000 0.254 209 Q C -0.019 176.102 176.000 0.201 0.000 0.980 209 Q CA -0.405 55.455 55.803 0.094 0.000 0.924 209 Q CB 0.658 29.422 28.738 0.044 0.000 1.209 209 Q HN 0.763 nan 8.270 nan 0.000 0.445 210 M N 1.848 121.610 119.600 0.270 0.000 2.486 210 M HA 0.280 4.715 4.480 -0.075 0.000 0.264 210 M C 0.737 177.254 176.300 0.361 0.000 1.125 210 M CA 0.534 55.981 55.300 0.246 0.000 1.144 210 M CB 0.128 32.834 32.600 0.176 0.000 1.353 210 M HN 0.566 nan 8.290 nan 0.000 0.466 211 G N 0.196 109.285 108.800 0.482 0.000 2.725 211 G HA2 0.739 4.654 3.960 -0.075 0.000 0.288 211 G HA3 0.739 4.654 3.960 -0.075 0.000 0.288 211 G C -1.474 173.638 174.900 0.354 0.000 1.399 211 G CA -0.596 44.743 45.100 0.398 0.000 0.859 211 G HN 0.121 nan 8.290 nan 0.000 0.479 212 I N 0.561 121.307 120.570 0.293 0.000 2.498 212 I HA 0.255 4.380 4.170 -0.075 0.000 0.290 212 I C -0.021 176.258 176.117 0.269 0.000 1.032 212 I CA -1.050 60.416 61.300 0.277 0.000 1.073 212 I CB 2.366 40.489 38.000 0.205 0.000 1.251 212 I HN 0.128 nan 8.210 nan 0.000 0.426 213 V N 5.227 125.310 119.914 0.282 0.000 2.475 213 V HA -0.060 4.015 4.120 -0.075 0.000 0.292 213 V C 0.897 177.017 176.094 0.044 0.000 1.003 213 V CA 0.829 63.170 62.300 0.068 0.000 1.120 213 V CB 0.670 32.580 31.823 0.146 0.000 0.937 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 5.405 121.035 115.700 -0.118 0.000 2.942 214 S HA 0.335 4.760 4.470 -0.075 0.000 0.220 214 S C 0.027 174.739 174.600 0.187 0.000 0.945 214 S CA 0.003 58.294 58.200 0.151 0.000 0.851 214 S CB 0.502 63.803 63.200 0.167 0.000 0.820 214 S HN 0.870 nan 8.310 nan 0.000 0.624 215 W N -0.082 121.158 121.300 -0.101 0.000 3.025 215 W HA 0.662 5.277 4.660 -0.075 0.000 0.343 215 W C -0.523 175.988 176.519 -0.012 0.000 1.246 215 W CA -0.603 56.684 57.345 -0.098 0.000 1.178 215 W CB 0.390 29.763 29.460 -0.146 0.000 1.463 215 W HN 0.524 nan 8.180 nan 0.000 0.578 216 G N 0.241 109.222 108.800 0.302 0.000 2.559 216 G HA2 0.502 4.417 3.960 -0.075 0.000 0.291 216 G HA3 0.502 4.417 3.960 -0.075 0.000 0.291 216 G C -1.963 173.112 174.900 0.292 0.000 1.424 216 G CA -0.849 44.367 45.100 0.193 0.000 0.786 216 G HN 0.511 nan 8.290 nan 0.000 0.485 220 C N 1.193 120.517 119.300 0.040 0.000 3.206 220 C HA 0.782 5.197 4.460 -0.075 0.000 0.206 220 C C 0.002 175.009 174.990 0.029 0.000 1.836 220 C CA -0.696 58.345 59.018 0.039 0.000 1.382 220 C CB -1.436 26.332 27.740 0.047 0.000 2.405 220 C HN 0.568 nan 8.230 nan 0.000 0.516 221 R N 0.539 121.025 120.500 -0.023 0.000 3.329 221 R HA 0.147 4.442 4.340 -0.075 0.000 0.251 221 R C -2.014 174.242 176.300 -0.073 0.000 1.023 221 R CA -0.442 55.640 56.100 -0.029 0.000 1.009 221 R CB 0.680 30.971 30.300 -0.014 0.000 1.250 221 R HN 0.300 nan 8.270 nan 0.000 0.518 222 D N 0.464 120.832 120.400 -0.054 0.000 2.414 222 D HA 0.249 4.844 4.640 -0.075 0.000 0.242 222 D C 1.342 177.584 176.300 -0.097 0.000 1.129 222 D CA 1.710 55.667 54.000 -0.072 0.000 0.885 222 D CB 0.977 41.761 40.800 -0.028 0.000 1.198 222 D HN 0.752 nan 8.370 nan 0.000 0.437 223 G N 1.476 110.180 108.800 -0.160 0.000 2.179 223 G HA2 -0.241 3.674 3.960 -0.075 0.000 0.260 223 G HA3 -0.241 3.674 3.960 -0.075 0.000 0.260 223 G C 0.395 175.175 174.900 -0.199 0.000 0.977 223 G CA 0.272 45.302 45.100 -0.116 0.000 0.641 223 G HN 0.422 nan 8.290 nan 0.000 0.533 224 K N -0.683 119.494 120.400 -0.372 0.000 2.295 224 K HA 0.787 5.062 4.320 -0.075 0.000 0.239 224 K C -0.907 175.313 176.600 -0.632 0.000 0.991 224 K CA -0.638 55.492 56.287 -0.262 0.000 0.845 224 K CB 1.728 34.192 32.500 -0.060 0.000 1.197 224 K HN 0.198 nan 8.250 nan 0.000 0.441 225 Y N -1.617 118.695 120.300 0.022 0.000 2.588 225 Y HA 0.427 4.932 4.550 -0.075 0.000 0.343 225 Y C 0.644 176.420 175.900 -0.205 0.000 1.065 225 Y CA -1.151 56.883 58.100 -0.110 0.000 1.038 225 Y CB 1.928 40.244 38.460 -0.239 0.000 1.297 225 Y HN 0.685 nan 8.280 nan 0.000 0.467 226 G N 0.890 109.639 108.800 -0.086 0.000 2.420 226 G HA2 0.505 4.420 3.960 -0.075 0.000 0.284 226 G HA3 0.505 4.420 3.960 -0.075 0.000 0.284 226 G C -1.537 172.969 174.900 -0.656 0.000 1.177 226 G CA -0.185 44.754 45.100 -0.269 0.000 0.841 226 G HN 0.312 nan 8.290 nan 0.000 0.527 227 F N 0.232 119.621 119.950 -0.935 0.000 2.480 227 F HA 0.567 5.049 4.527 -0.075 0.000 0.329 227 F C -0.462 174.660 175.800 -1.131 0.000 1.091 227 F CA -0.438 56.957 58.000 -1.008 0.000 0.972 227 F CB 2.090 40.159 39.000 -1.551 0.000 1.150 227 F HN 0.323 nan 8.300 nan 0.000 0.467 228 Y N -0.129 119.779 120.300 -0.654 0.000 2.499 228 Y HA 0.421 4.925 4.550 -0.076 0.000 0.347 228 Y C 0.158 175.776 175.900 -0.470 0.000 0.987 228 Y CA -1.414 56.290 58.100 -0.661 0.000 1.044 228 Y CB 1.629 39.360 38.460 -1.214 0.000 1.245 228 Y HN 0.406 nan 8.280 nan 0.000 0.461 229 T N 2.571 117.116 114.554 -0.015 0.000 2.870 229 T HA -0.033 4.272 4.350 -0.075 0.000 0.300 229 T C -0.212 174.614 174.700 0.210 0.000 0.989 229 T CA -0.109 62.064 62.100 0.122 0.000 1.139 229 T CB -0.144 68.822 68.868 0.162 0.000 0.920 229 T HN 0.468 nan 8.240 nan 0.000 0.537 230 H N 4.463 123.664 119.070 0.220 0.000 3.157 230 H HA 0.158 4.670 4.556 -0.074 0.000 0.260 230 H C 1.003 176.492 175.328 0.269 0.000 1.232 230 H CA -0.495 55.767 56.048 0.357 0.000 1.488 230 H CB -0.028 29.921 29.762 0.311 0.000 1.548 230 H HN 0.389 nan 8.280 nan 0.000 0.487 231 V N 6.088 126.247 119.914 0.409 0.000 2.287 231 V HA -0.298 3.777 4.120 -0.075 0.000 0.248 231 V C 2.222 178.551 176.094 0.392 0.000 1.053 231 V CA 1.953 64.465 62.300 0.355 0.000 1.027 231 V CB -0.910 31.089 31.823 0.292 0.000 0.646 231 V HN 0.599 nan 8.190 nan 0.000 0.447 232 F N 1.272 121.433 119.950 0.352 0.000 2.126 232 F HA -0.162 4.320 4.527 -0.075 0.000 0.299 232 F C 2.592 178.524 175.800 0.221 0.000 1.096 232 F CA 1.624 59.787 58.000 0.272 0.000 1.255 232 F CB -0.396 38.757 39.000 0.255 0.000 0.997 232 F HN -0.046 nan 8.300 nan 0.000 0.479 233 R N 0.387 120.919 120.500 0.054 0.000 2.170 233 R HA -0.105 4.190 4.340 -0.075 0.000 0.242 233 R C 1.659 177.872 176.300 -0.144 0.000 1.145 233 R CA 1.255 57.204 56.100 -0.251 0.000 0.984 233 R CB -0.797 29.308 30.300 -0.325 0.000 0.869 233 R HN 0.388 nan 8.270 nan 0.000 0.455 234 L N -0.160 121.071 121.223 0.012 0.000 2.910 234 L HA 0.183 4.478 4.340 -0.075 0.000 0.252 234 L C 1.907 178.873 176.870 0.160 0.000 1.195 234 L CA -0.127 54.785 54.840 0.120 0.000 1.003 234 L CB 0.189 42.367 42.059 0.199 0.000 1.328 234 L HN -0.052 nan 8.230 nan 0.000 0.540 235 K N 1.637 122.038 120.400 0.002 0.000 2.147 235 K HA -0.173 4.102 4.320 -0.075 0.000 0.205 235 K C 2.058 178.665 176.600 0.012 0.000 1.049 235 K CA 1.306 57.607 56.287 0.022 0.000 0.936 235 K CB 0.218 32.707 32.500 -0.019 0.000 0.722 235 K HN 0.392 nan 8.250 nan 0.000 0.446 236 K N -0.781 119.612 120.400 -0.013 0.000 2.063 236 K HA -0.217 4.059 4.320 -0.075 0.000 0.208 236 K C 1.985 178.621 176.600 0.060 0.000 1.048 236 K CA 1.593 57.885 56.287 0.009 0.000 0.928 236 K CB -0.657 31.848 32.500 0.010 0.000 0.713 236 K HN 0.255 nan 8.250 nan 0.000 0.442 237 W N 2.282 123.564 121.300 -0.029 0.000 2.409 237 W HA 0.035 4.649 4.660 -0.076 0.000 0.299 237 W C 1.725 178.203 176.519 -0.068 0.000 1.203 237 W CA 1.043 58.364 57.345 -0.041 0.000 1.298 237 W CB -0.136 29.323 29.460 -0.001 0.000 1.127 237 W HN -0.079 nan 8.180 nan 0.000 0.528 238 I N 0.678 121.198 120.570 -0.083 0.000 2.163 238 I HA -0.405 3.720 4.170 -0.075 0.000 0.243 238 I C 2.536 178.397 176.117 -0.426 0.000 1.085 238 I CA 1.852 62.952 61.300 -0.333 0.000 1.347 238 I CB -0.851 37.117 38.000 -0.053 0.000 1.044 238 I HN 0.107 nan 8.210 nan 0.000 0.408 239 Q N 0.598 120.249 119.800 -0.248 0.000 2.124 239 Q HA -0.228 4.068 4.340 -0.075 0.000 0.202 239 Q C 2.245 178.081 176.000 -0.274 0.000 0.977 239 Q CA 1.437 57.103 55.803 -0.228 0.000 0.850 239 Q CB -0.094 28.573 28.738 -0.118 0.000 0.901 239 Q HN 0.478 nan 8.270 nan 0.000 0.429 240 K N -0.000 120.231 120.400 -0.281 0.000 2.009 240 K HA -0.143 4.132 4.320 -0.075 0.000 0.210 240 K C 2.136 178.550 176.600 -0.310 0.000 1.049 240 K CA 1.522 57.658 56.287 -0.250 0.000 0.929 240 K CB -0.196 32.185 32.500 -0.198 0.000 0.714 240 K HN 0.021 nan 8.250 nan 0.000 0.440 241 V N 1.970 121.555 119.914 -0.549 0.000 2.287 241 V HA -0.273 3.802 4.120 -0.075 0.000 0.248 241 V C 2.236 178.050 176.094 -0.466 0.000 1.053 241 V CA 1.745 63.712 62.300 -0.555 0.000 1.027 241 V CB -0.458 30.706 31.823 -1.098 0.000 0.646 241 V HN 0.284 nan 8.190 nan 0.000 0.447 242 I N 1.549 121.698 120.570 -0.702 0.000 2.127 242 I HA -0.265 3.860 4.170 -0.075 0.000 0.241 242 I C 2.167 178.119 176.117 -0.274 0.000 1.075 242 I CA 2.266 63.126 61.300 -0.732 0.000 1.334 242 I CB -0.666 36.876 38.000 -0.764 0.000 1.040 242 I HN 0.536 nan 8.210 nan 0.000 0.405 243 D N -0.413 119.857 120.400 -0.217 0.000 2.363 243 D HA -0.188 4.407 4.640 -0.075 0.000 0.226 243 D C 1.856 178.083 176.300 -0.121 0.000 1.020 243 D CA 0.399 54.326 54.000 -0.122 0.000 0.892 243 D CB -0.225 40.509 40.800 -0.110 0.000 0.900 243 D HN 0.438 nan 8.370 nan 0.000 0.531 244 Q N -1.077 118.629 119.800 -0.158 0.000 2.392 244 Q HA 0.152 4.447 4.340 -0.075 0.000 0.219 244 Q C 0.111 175.803 176.000 -0.513 0.000 0.895 244 Q CA 0.231 55.838 55.803 -0.326 0.000 0.929 244 Q CB 0.249 28.747 28.738 -0.400 0.000 1.077 244 Q HN 0.306 nan 8.270 nan 0.000 0.532 245 F N -0.430 119.499 119.950 -0.035 0.000 2.735 245 F HA 0.490 4.972 4.527 -0.074 0.000 0.308 245 F C 0.517 176.439 175.800 0.203 0.000 1.112 245 F CA 0.222 58.276 58.000 0.091 0.000 1.235 245 F CB 1.704 40.764 39.000 0.099 0.000 1.027 245 F HN 0.105 nan 8.300 nan 0.000 0.528 246 G N 0.000 108.965 108.800 0.274 0.000 5.446 246 G HA2 0.000 3.915 3.960 -0.075 0.000 0.244 246 G HA3 0.000 3.915 3.960 -0.075 0.000 0.244 246 G CA 0.000 45.268 45.100 0.281 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925