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 2qze_1_A DATA FIRST_RESID 13 DATA SEQUENCE TIFSENEYNE IVEMLRDYSN XDNLEFEVSF KNINYPNFMR ITEHYINITP DATA SEQUENCE ENKIESNNYL DISLIFPDKN VYRVSLFNQE QIGEFITKFS KASSNDISRY DATA SEQUENCE IVSLDPSDDI EIVYKNRXXX KLIGIDNWAI TIKSTEEIPL VAGKSKISKP DATA SEQUENCE KITGSERIMY RYKTRYSFTI NKNSRIDITD VKSSPIIWKL MTVPSNYELE DATA SEQUENCE LELINKIDIN TLESELLNVF MIIQ 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.581 174.700 -0.198 0.000 1.109 13 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 13 T CB 0.000 68.872 68.868 0.006 0.000 0.612 14 I N 0.578 120.849 120.570 -0.498 0.000 3.300 14 I HA 0.281 4.451 4.170 -0.001 0.000 0.279 14 I C -0.115 175.740 176.117 -0.436 0.000 1.172 14 I CA 0.377 61.136 61.300 -0.901 0.000 1.431 14 I CB 0.277 37.363 38.000 -1.524 0.000 1.240 14 I HN 0.422 nan 8.210 nan 0.000 0.453 15 F N 1.676 121.603 119.950 -0.038 0.000 2.379 15 F HA 0.314 4.839 4.527 -0.003 0.000 0.332 15 F C 1.131 177.003 175.800 0.119 0.000 1.096 15 F CA -1.352 56.687 58.000 0.064 0.000 1.105 15 F CB 0.529 39.583 39.000 0.090 0.000 1.189 15 F HN -0.086 nan 8.300 nan 0.000 0.515 16 S N 0.325 116.217 115.700 0.320 0.000 2.652 16 S HA 0.209 4.679 4.470 -0.001 0.000 0.267 16 S C 1.180 175.894 174.600 0.189 0.000 1.201 16 S CA -0.225 58.095 58.200 0.200 0.000 0.996 16 S CB 0.926 64.215 63.200 0.148 0.000 1.054 16 S HN 0.691 nan 8.310 nan 0.000 0.561 17 E N 1.140 121.398 120.200 0.097 0.000 2.058 17 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 17 E C 1.545 178.193 176.600 0.080 0.000 0.997 17 E CA 1.932 58.357 56.400 0.041 0.000 0.801 17 E CB -0.388 29.313 29.700 0.002 0.000 0.746 17 E HN 0.652 nan 8.360 nan 0.000 0.450 18 N N 0.121 118.868 118.700 0.078 0.000 2.409 18 N HA -0.085 4.654 4.740 -0.001 0.000 0.179 18 N C 1.399 176.954 175.510 0.074 0.000 1.032 18 N CA 0.938 54.029 53.050 0.068 0.000 0.898 18 N CB 0.027 38.543 38.487 0.048 0.000 0.971 18 N HN 0.387 nan 8.380 nan 0.000 0.441 19 E N -0.059 120.201 120.200 0.100 0.000 2.060 19 E HA -0.105 4.245 4.350 -0.001 0.000 0.189 19 E C 1.537 178.127 176.600 -0.017 0.000 0.974 19 E CA 0.286 56.714 56.400 0.047 0.000 0.808 19 E CB -0.128 29.638 29.700 0.109 0.000 0.768 19 E HN 0.245 nan 8.360 nan 0.000 0.453 20 Y N 2.782 123.048 120.300 -0.056 0.000 2.040 20 Y HA -0.322 4.227 4.550 -0.002 0.000 0.275 20 Y C 1.889 177.741 175.900 -0.080 0.000 1.171 20 Y CA 2.011 60.068 58.100 -0.072 0.000 1.123 20 Y CB -0.283 38.214 38.460 0.061 0.000 0.963 20 Y HN 0.016 nan 8.280 nan 0.000 0.493 21 N N 0.215 119.092 118.700 0.295 0.000 2.205 21 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 21 N C 1.759 177.306 175.510 0.062 0.000 1.015 21 N CA 1.581 54.741 53.050 0.182 0.000 0.862 21 N CB -0.434 38.128 38.487 0.125 0.000 0.986 21 N HN 0.458 nan 8.380 nan 0.000 0.429 22 E N 0.765 120.977 120.200 0.020 0.000 2.216 22 E HA 0.114 4.464 4.350 -0.001 0.000 0.192 22 E C 1.846 178.422 176.600 -0.039 0.000 0.988 22 E CA 0.370 56.764 56.400 -0.009 0.000 0.834 22 E CB -0.140 29.552 29.700 -0.014 0.000 0.772 22 E HN 0.342 nan 8.360 nan 0.000 0.479 23 I N -0.484 120.019 120.570 -0.112 0.000 2.439 23 I HA -0.169 4.001 4.170 -0.001 0.000 0.251 23 I C 1.861 177.937 176.117 -0.068 0.000 1.139 23 I CA 0.381 61.603 61.300 -0.129 0.000 1.438 23 I CB 0.081 37.842 38.000 -0.399 0.000 1.085 23 I HN -0.003 nan 8.210 nan 0.000 0.427 24 V N 0.384 120.238 119.914 -0.101 0.000 2.626 24 V HA -0.217 3.903 4.120 -0.001 0.000 0.252 24 V C 2.114 178.202 176.094 -0.011 0.000 1.067 24 V CA 1.600 63.857 62.300 -0.072 0.000 1.081 24 V CB -0.587 31.219 31.823 -0.029 0.000 0.686 24 V HN 0.427 nan 8.190 nan 0.000 0.468 25 E N -0.856 119.352 120.200 0.013 0.000 2.435 25 E HA 0.025 4.375 4.350 -0.001 0.000 0.195 25 E C 2.036 178.671 176.600 0.059 0.000 1.029 25 E CA 0.501 56.919 56.400 0.030 0.000 0.865 25 E CB 0.098 29.813 29.700 0.025 0.000 0.833 25 E HN 0.554 nan 8.360 nan 0.000 0.510 26 M N -0.187 119.473 119.600 0.100 0.000 2.466 26 M HA 0.030 4.509 4.480 -0.001 0.000 0.265 26 M C 1.936 178.406 176.300 0.282 0.000 1.122 26 M CA 0.518 55.942 55.300 0.206 0.000 1.157 26 M CB 0.358 33.116 32.600 0.262 0.000 1.352 26 M HN 0.093 nan 8.290 nan 0.000 0.464 27 L N -0.553 120.745 121.223 0.124 0.000 2.093 27 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 27 L C 2.621 179.508 176.870 0.027 0.000 1.085 27 L CA 1.177 55.976 54.840 -0.069 0.000 0.755 27 L CB -0.462 41.463 42.059 -0.224 0.000 0.904 27 L HN 0.279 nan 8.230 nan 0.000 0.435 28 R N 0.013 120.528 120.500 0.024 0.000 2.090 28 R HA -0.149 4.191 4.340 -0.001 0.000 0.228 28 R C 1.636 177.952 176.300 0.026 0.000 1.110 28 R CA 1.525 57.632 56.100 0.011 0.000 0.973 28 R CB 0.003 30.307 30.300 0.006 0.000 0.869 28 R HN 0.285 nan 8.270 nan 0.000 0.440 29 D N -0.715 119.726 120.400 0.068 0.000 2.224 29 D HA -0.159 4.480 4.640 -0.001 0.000 0.205 29 D C 1.363 177.724 176.300 0.101 0.000 0.965 29 D CA 0.742 54.786 54.000 0.072 0.000 0.852 29 D CB -0.172 40.679 40.800 0.084 0.000 0.947 29 D HN 0.256 nan 8.370 nan 0.000 0.494 30 Y N 1.701 122.027 120.300 0.044 0.000 2.200 30 Y HA -0.182 4.367 4.550 -0.002 0.000 0.290 30 Y C 2.168 178.072 175.900 0.007 0.000 1.137 30 Y CA 1.741 59.873 58.100 0.054 0.000 1.163 30 Y CB -0.478 38.030 38.460 0.080 0.000 0.988 30 Y HN -0.024 nan 8.280 nan 0.000 0.518 31 S N -0.608 114.915 115.700 -0.296 0.000 2.489 31 S HA 0.039 4.509 4.470 -0.001 0.000 0.228 31 S C 0.602 175.089 174.600 -0.188 0.000 0.995 31 S CA 0.074 58.076 58.200 -0.331 0.000 0.934 31 S CB -0.580 62.496 63.200 -0.206 0.000 0.771 31 S HN 0.483 nan 8.310 nan 0.000 0.522 35 N N 0.710 119.413 118.700 0.005 0.000 2.322 35 N HA 0.068 4.807 4.740 -0.001 0.000 0.194 35 N C 0.372 175.920 175.510 0.063 0.000 1.126 35 N CA -0.187 52.878 53.050 0.026 0.000 0.845 35 N CB 0.480 38.978 38.487 0.020 0.000 0.976 35 N HN 0.251 nan 8.380 nan 0.000 0.475 36 L N 2.226 123.499 121.223 0.082 0.000 2.499 36 L HA 0.036 4.376 4.340 -0.001 0.000 0.273 36 L C 0.340 177.402 176.870 0.320 0.000 1.195 36 L CA 0.537 55.468 54.840 0.151 0.000 0.882 36 L CB 0.351 42.498 42.059 0.146 0.000 1.133 36 L HN -0.039 nan 8.230 nan 0.000 0.483 37 E N 4.015 124.360 120.200 0.242 0.000 2.232 37 E HA 0.363 4.713 4.350 -0.001 0.000 0.264 37 E C -1.423 175.198 176.600 0.035 0.000 0.973 37 E CA -0.429 56.100 56.400 0.216 0.000 0.849 37 E CB 1.793 31.554 29.700 0.102 0.000 1.198 37 E HN 0.469 nan 8.360 nan 0.000 0.407 38 F N 1.016 120.710 119.950 -0.425 0.000 2.539 38 F HA 0.243 4.773 4.527 0.005 0.000 0.328 38 F C -0.371 175.267 175.800 -0.270 0.000 1.148 38 F CA -0.366 57.361 58.000 -0.456 0.000 0.940 38 F CB 1.195 39.670 39.000 -0.875 0.000 1.194 38 F HN 0.254 nan 8.300 nan 0.000 0.438 39 E N 5.350 125.378 120.200 -0.288 0.000 2.246 39 E HA 0.478 4.827 4.350 -0.001 0.000 0.266 39 E C -1.808 174.676 176.600 -0.193 0.000 0.880 39 E CA -0.735 55.584 56.400 -0.136 0.000 0.762 39 E CB 2.132 31.780 29.700 -0.086 0.000 1.180 39 E HN 0.412 nan 8.360 nan 0.000 0.416 40 V N 3.647 123.531 119.914 -0.051 0.000 2.304 40 V HA 0.188 4.307 4.120 -0.001 0.000 0.269 40 V C 0.232 176.300 176.094 -0.043 0.000 1.036 40 V CA -0.504 61.747 62.300 -0.081 0.000 0.840 40 V CB 0.894 32.711 31.823 -0.010 0.000 1.036 40 V HN 0.575 nan 8.190 nan 0.000 0.466 41 S N 5.203 120.862 115.700 -0.069 0.000 2.489 41 S HA 0.602 5.071 4.470 -0.001 0.000 0.277 41 S C -0.633 173.960 174.600 -0.012 0.000 1.230 41 S CA -0.400 57.822 58.200 0.037 0.000 1.053 41 S CB 0.048 63.265 63.200 0.028 0.000 0.955 41 S HN 0.386 nan 8.310 nan 0.000 0.488 42 F N 4.258 124.235 119.950 0.044 0.000 2.405 42 F HA 0.462 4.988 4.527 -0.002 0.000 0.355 42 F C 0.672 176.527 175.800 0.092 0.000 1.121 42 F CA -0.690 57.346 58.000 0.060 0.000 1.112 42 F CB 1.071 40.066 39.000 -0.009 0.000 1.126 42 F HN 0.396 nan 8.300 nan 0.000 0.481 43 K N 1.252 121.806 120.400 0.255 0.000 2.087 43 K HA 0.241 4.561 4.320 -0.001 0.000 0.255 43 K C 0.491 177.219 176.600 0.212 0.000 0.988 43 K CA -0.473 55.932 56.287 0.196 0.000 0.915 43 K CB 0.389 32.974 32.500 0.142 0.000 1.043 43 K HN 0.640 nan 8.250 nan 0.000 0.457 44 N N 0.652 119.451 118.700 0.165 0.000 2.783 44 N HA -0.205 4.534 4.740 -0.001 0.000 0.247 44 N C -1.247 174.359 175.510 0.160 0.000 1.089 44 N CA -0.171 52.968 53.050 0.149 0.000 0.690 44 N CB -0.549 38.019 38.487 0.135 0.000 0.991 44 N HN 0.260 nan 8.380 nan 0.000 0.552 45 I N 1.890 122.568 120.570 0.179 0.000 2.325 45 I HA 0.255 4.424 4.170 -0.001 0.000 0.291 45 I C 0.578 176.823 176.117 0.213 0.000 1.019 45 I CA -0.369 61.039 61.300 0.181 0.000 1.302 45 I CB 1.134 39.256 38.000 0.203 0.000 1.401 45 I HN 0.154 nan 8.210 nan 0.000 0.485 46 N N 4.273 123.056 118.700 0.139 0.000 2.725 46 N HA 0.145 4.885 4.740 -0.001 0.000 0.312 46 N C 0.714 176.138 175.510 -0.144 0.000 1.295 46 N CA -0.594 52.536 53.050 0.133 0.000 0.914 46 N CB 0.207 38.752 38.487 0.098 0.000 1.177 46 N HN 0.504 nan 8.380 nan 0.000 0.601 47 Y N 2.338 122.430 120.300 -0.346 0.000 2.163 47 Y HA 0.001 4.551 4.550 -0.000 0.000 0.288 47 Y C -0.787 174.983 175.900 -0.217 0.000 1.136 47 Y CA 1.781 59.518 58.100 -0.604 0.000 1.147 47 Y CB -1.302 36.935 38.460 -0.371 0.000 0.987 47 Y HN 0.429 nan 8.280 nan 0.000 0.509 48 P HA -0.148 nan 4.420 nan 0.000 0.218 48 P C 0.893 178.020 177.300 -0.290 0.000 1.149 48 P CA 1.605 64.514 63.100 -0.319 0.000 0.817 48 P CB 0.040 31.680 31.700 -0.102 0.000 0.785 49 N N -0.423 118.160 118.700 -0.195 0.000 2.080 49 N HA -0.127 4.613 4.740 -0.001 0.000 0.189 49 N C 1.659 177.075 175.510 -0.157 0.000 1.036 49 N CA 0.789 53.763 53.050 -0.127 0.000 0.846 49 N CB -1.199 37.270 38.487 -0.030 0.000 1.015 49 N HN 0.078 nan 8.380 nan 0.000 0.423 50 F N 1.512 121.265 119.950 -0.330 0.000 2.043 50 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 50 F C 2.341 177.955 175.800 -0.309 0.000 1.121 50 F CA 1.497 59.328 58.000 -0.281 0.000 1.199 50 F CB -0.365 38.397 39.000 -0.397 0.000 0.968 50 F HN -0.061 nan 8.300 nan 0.000 0.478 51 M N 0.315 119.538 119.600 -0.628 0.000 2.296 51 M HA -0.077 4.402 4.480 -0.001 0.000 0.265 51 M C 2.255 178.293 176.300 -0.436 0.000 1.064 51 M CA 1.341 56.267 55.300 -0.623 0.000 1.109 51 M CB -0.700 31.526 32.600 -0.624 0.000 1.396 51 M HN 0.131 nan 8.290 nan 0.000 0.430 52 R N -0.507 119.781 120.500 -0.355 0.000 2.115 52 R HA -0.043 4.297 4.340 -0.001 0.000 0.226 52 R C 1.669 177.817 176.300 -0.252 0.000 1.100 52 R CA 0.902 56.847 56.100 -0.259 0.000 0.980 52 R CB -0.027 30.147 30.300 -0.210 0.000 0.875 52 R HN 0.294 nan 8.270 nan 0.000 0.445 53 I N 0.222 120.632 120.570 -0.266 0.000 2.286 53 I HA -0.147 4.023 4.170 -0.001 0.000 0.245 53 I C 1.941 177.919 176.117 -0.233 0.000 1.104 53 I CA 1.350 62.533 61.300 -0.194 0.000 1.397 53 I CB -1.405 36.524 38.000 -0.117 0.000 1.072 53 I HN 0.114 nan 8.210 nan 0.000 0.417 54 T N 0.680 115.010 114.554 -0.374 0.000 2.746 54 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 54 T C 1.839 176.332 174.700 -0.344 0.000 1.039 54 T CA 1.365 63.219 62.100 -0.410 0.000 1.142 54 T CB -0.186 68.243 68.868 -0.731 0.000 0.866 54 T HN 0.355 nan 8.240 nan 0.000 0.444 55 E N 0.021 120.039 120.200 -0.303 0.000 2.047 55 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 55 E C 2.179 178.641 176.600 -0.230 0.000 0.987 55 E CA 0.830 57.097 56.400 -0.221 0.000 0.799 55 E CB -0.169 29.424 29.700 -0.178 0.000 0.752 55 E HN 0.567 nan 8.360 nan 0.000 0.449 56 H N -0.649 118.207 119.070 -0.357 0.000 2.321 56 H HA -0.151 4.404 4.556 -0.001 0.000 0.300 56 H C 1.587 176.602 175.328 -0.523 0.000 1.087 56 H CA 1.491 57.279 56.048 -0.433 0.000 1.319 56 H CB 0.054 29.495 29.762 -0.534 0.000 1.379 56 H HN 0.231 nan 8.280 nan 0.000 0.501 57 Y N 0.358 120.237 120.300 -0.703 0.000 2.373 57 Y HA -0.064 4.485 4.550 -0.002 0.000 0.293 57 Y C 2.721 178.174 175.900 -0.745 0.000 1.129 57 Y CA 0.559 58.076 58.100 -0.972 0.000 1.226 57 Y CB -0.228 37.276 38.460 -1.593 0.000 1.000 57 Y HN 0.179 nan 8.280 nan 0.000 0.549 58 I N -0.145 120.207 120.570 -0.363 0.000 2.394 58 I HA -0.306 3.863 4.170 -0.001 0.000 0.251 58 I C 1.628 177.706 176.117 -0.064 0.000 1.136 58 I CA 0.985 62.272 61.300 -0.022 0.000 1.425 58 I CB -0.110 37.896 38.000 0.010 0.000 1.079 58 I HN 0.245 nan 8.210 nan 0.000 0.425 59 N N 0.740 119.333 118.700 -0.178 0.000 2.207 59 N HA -0.064 4.676 4.740 -0.001 0.000 0.182 59 N C 1.773 177.190 175.510 -0.155 0.000 1.020 59 N CA 1.600 54.555 53.050 -0.157 0.000 0.858 59 N CB -0.206 38.167 38.487 -0.191 0.000 0.991 59 N HN 0.469 nan 8.380 nan 0.000 0.427 60 I N -1.939 118.484 120.570 -0.245 0.000 3.603 60 I HA 0.179 4.348 4.170 -0.001 0.000 0.297 60 I C -0.190 175.888 176.117 -0.064 0.000 1.269 60 I CA 0.253 61.448 61.300 -0.175 0.000 1.361 60 I CB -0.141 37.700 38.000 -0.265 0.000 1.063 60 I HN -0.270 nan 8.210 nan 0.000 0.448 61 T N 3.771 118.316 114.554 -0.014 0.000 2.767 61 T HA 0.420 4.770 4.350 -0.001 0.000 0.288 61 T C -2.316 172.435 174.700 0.085 0.000 0.963 61 T CA -1.038 61.113 62.100 0.085 0.000 1.019 61 T CB 1.124 70.133 68.868 0.234 0.000 0.923 61 T HN -0.041 nan 8.240 nan 0.000 0.468 62 P HA 0.129 nan 4.420 nan 0.000 0.268 62 P C 0.810 178.146 177.300 0.060 0.000 1.208 62 P CA -0.172 62.956 63.100 0.046 0.000 0.777 62 P CB 0.648 32.367 31.700 0.032 0.000 0.875 63 E N 1.370 121.598 120.200 0.046 0.000 2.267 63 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 63 E C 0.923 177.539 176.600 0.026 0.000 0.998 63 E CA 1.222 57.647 56.400 0.042 0.000 0.830 63 E CB -0.255 29.464 29.700 0.032 0.000 0.751 63 E HN 0.313 nan 8.360 nan 0.000 0.491 64 N N -0.245 118.468 118.700 0.021 0.000 2.398 64 N HA 0.013 4.753 4.740 -0.001 0.000 0.188 64 N C 0.448 175.961 175.510 0.005 0.000 1.122 64 N CA 0.457 53.511 53.050 0.008 0.000 0.866 64 N CB 0.440 38.930 38.487 0.005 0.000 0.970 64 N HN 0.150 nan 8.380 nan 0.000 0.462 65 K N -0.057 120.356 120.400 0.021 0.000 2.402 65 K HA 0.330 4.650 4.320 -0.001 0.000 0.204 65 K C 0.127 176.735 176.600 0.014 0.000 1.056 65 K CA 0.025 56.326 56.287 0.023 0.000 1.069 65 K CB 1.374 33.904 32.500 0.049 0.000 0.888 65 K HN 0.021 nan 8.250 nan 0.000 0.546 66 I N 1.264 121.835 120.570 0.001 0.000 2.428 66 I HA 0.203 4.372 4.170 -0.001 0.000 0.296 66 I C -0.501 175.545 176.117 -0.118 0.000 0.985 66 I CA -0.708 60.539 61.300 -0.089 0.000 1.260 66 I CB 1.531 39.522 38.000 -0.015 0.000 1.389 66 I HN -0.094 nan 8.210 nan 0.000 0.484 67 E N 3.797 123.878 120.200 -0.199 0.000 2.283 67 E HA 0.275 4.624 4.350 -0.001 0.000 0.258 67 E C -1.279 175.221 176.600 -0.166 0.000 0.893 67 E CA -0.242 56.069 56.400 -0.148 0.000 0.798 67 E CB 1.620 31.239 29.700 -0.135 0.000 1.242 67 E HN 0.441 nan 8.360 nan 0.000 0.414 68 S N 4.571 120.198 115.700 -0.122 0.000 2.429 68 S HA 0.589 5.059 4.470 -0.001 0.000 0.302 68 S C -0.930 173.603 174.600 -0.112 0.000 1.115 68 S CA -0.606 57.493 58.200 -0.169 0.000 1.095 68 S CB 0.114 63.265 63.200 -0.081 0.000 0.987 68 S HN 0.510 nan 8.310 nan 0.000 0.474 69 N N 3.963 122.599 118.700 -0.106 0.000 2.264 69 N HA 0.352 5.092 4.740 -0.001 0.000 0.288 69 N C -1.732 173.843 175.510 0.108 0.000 1.094 69 N CA -0.658 52.443 53.050 0.084 0.000 0.817 69 N CB 1.895 40.527 38.487 0.242 0.000 1.604 69 N HN 0.614 nan 8.380 nan 0.000 0.473 70 N N 1.751 120.532 118.700 0.134 0.000 2.407 70 N HA 0.402 5.141 4.740 -0.001 0.000 0.277 70 N C -1.232 174.304 175.510 0.044 0.000 0.995 70 N CA -0.187 52.844 53.050 -0.032 0.000 0.903 70 N CB 1.815 40.301 38.487 -0.001 0.000 1.218 70 N HN 0.531 nan 8.380 nan 0.000 0.487 71 Y N -0.357 119.657 120.300 -0.476 0.000 2.725 71 Y HA 0.630 5.180 4.550 -0.001 0.000 0.333 71 Y C -1.891 173.764 175.900 -0.408 0.000 1.242 71 Y CA -1.377 56.444 58.100 -0.464 0.000 1.059 71 Y CB 0.807 38.748 38.460 -0.866 0.000 1.306 71 Y HN 0.239 nan 8.280 nan 0.000 0.454 72 L N 2.333 123.492 121.223 -0.106 0.000 2.333 72 L HA 0.608 4.948 4.340 -0.001 0.000 0.280 72 L C -1.436 175.382 176.870 -0.086 0.000 1.004 72 L CA -0.324 54.487 54.840 -0.048 0.000 0.820 72 L CB 1.415 43.532 42.059 0.097 0.000 1.247 72 L HN 0.701 nan 8.230 nan 0.000 0.416 73 D N 5.508 125.846 120.400 -0.104 0.000 2.454 73 D HA 0.369 5.008 4.640 -0.001 0.000 0.225 73 D C -0.569 175.686 176.300 -0.074 0.000 1.081 73 D CA 0.157 54.112 54.000 -0.075 0.000 0.864 73 D CB 0.886 41.636 40.800 -0.083 0.000 1.040 73 D HN 0.367 nan 8.370 nan 0.000 0.517 74 I N 1.746 122.252 120.570 -0.107 0.000 2.297 74 I HA 0.114 4.284 4.170 -0.001 0.000 0.291 74 I C 0.405 176.438 176.117 -0.140 0.000 1.033 74 I CA 0.024 61.235 61.300 -0.149 0.000 1.253 74 I CB 1.081 38.992 38.000 -0.147 0.000 1.396 74 I HN 0.013 nan 8.210 nan 0.000 0.476 75 S N 7.339 122.928 115.700 -0.185 0.000 2.498 75 S HA 0.573 5.043 4.470 -0.001 0.000 0.324 75 S C -0.245 174.281 174.600 -0.122 0.000 1.071 75 S CA -0.627 57.510 58.200 -0.105 0.000 1.113 75 S CB 0.492 63.639 63.200 -0.087 0.000 0.976 75 S HN 0.339 nan 8.310 nan 0.000 0.462 76 L N 4.704 125.913 121.223 -0.023 0.000 2.264 76 L HA 0.562 4.901 4.340 -0.001 0.000 0.289 76 L C -0.484 176.306 176.870 -0.133 0.000 1.044 76 L CA -0.456 54.307 54.840 -0.128 0.000 0.807 76 L CB 0.538 42.530 42.059 -0.112 0.000 1.192 76 L HN 0.484 nan 8.230 nan 0.000 0.425 77 I N 2.978 123.410 120.570 -0.229 0.000 2.339 77 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 77 I C -0.293 175.658 176.117 -0.277 0.000 0.994 77 I CA -0.276 60.955 61.300 -0.114 0.000 1.191 77 I CB 1.010 38.981 38.000 -0.049 0.000 1.343 77 I HN 0.342 nan 8.210 nan 0.000 0.458 78 F N 6.658 126.649 119.950 0.069 0.000 2.378 78 F HA 0.342 4.869 4.527 -0.001 0.000 0.325 78 F C -1.201 174.625 175.800 0.042 0.000 1.097 78 F CA -1.623 56.414 58.000 0.061 0.000 1.079 78 F CB 0.149 39.208 39.000 0.100 0.000 1.240 78 F HN 0.318 nan 8.300 nan 0.000 0.519 79 P HA -0.201 nan 4.420 nan 0.000 0.217 79 P C 0.398 177.761 177.300 0.106 0.000 1.151 79 P CA 1.611 64.779 63.100 0.114 0.000 0.849 79 P CB -0.042 31.720 31.700 0.103 0.000 0.787 80 D N -1.299 119.182 120.400 0.135 0.000 2.352 80 D HA 0.004 4.644 4.640 -0.001 0.000 0.236 80 D C 0.366 176.719 176.300 0.088 0.000 1.148 80 D CA -0.183 53.872 54.000 0.093 0.000 0.844 80 D CB -0.762 40.084 40.800 0.077 0.000 0.933 80 D HN 0.104 nan 8.370 nan 0.000 0.507 81 K N -1.075 119.388 120.400 0.106 0.000 3.495 81 K HA -0.229 4.091 4.320 -0.001 0.000 0.315 81 K C -0.557 176.101 176.600 0.097 0.000 1.301 81 K CA 1.157 57.495 56.287 0.086 0.000 0.985 81 K CB -1.523 31.003 32.500 0.043 0.000 1.244 81 K HN 0.447 nan 8.250 nan 0.000 0.433 82 N N 0.575 119.356 118.700 0.135 0.000 2.513 82 N HA 0.387 5.127 4.740 -0.001 0.000 0.274 82 N C -0.260 175.426 175.510 0.292 0.000 1.189 82 N CA -0.643 52.459 53.050 0.087 0.000 0.975 82 N CB 0.946 39.357 38.487 -0.127 0.000 1.157 82 N HN -0.077 nan 8.380 nan 0.000 0.465 83 V N 0.273 120.303 119.914 0.193 0.000 2.483 83 V HA 0.310 4.430 4.120 -0.001 0.000 0.295 83 V C -1.030 175.355 176.094 0.486 0.000 1.035 83 V CA -0.910 61.574 62.300 0.307 0.000 0.896 83 V CB 0.783 32.679 31.823 0.122 0.000 0.986 83 V HN 0.687 nan 8.190 nan 0.000 0.447 84 Y N 4.436 125.007 120.300 0.451 0.000 2.356 84 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 84 Y C 0.122 176.124 175.900 0.170 0.000 0.958 84 Y CA -0.477 57.857 58.100 0.389 0.000 1.196 84 Y CB 0.919 39.611 38.460 0.387 0.000 1.137 84 Y HN 0.638 nan 8.280 nan 0.000 0.485 85 R N 5.639 125.999 120.500 -0.233 0.000 2.439 85 R HA 0.625 4.965 4.340 -0.001 0.000 0.310 85 R C -1.927 174.216 176.300 -0.260 0.000 0.955 85 R CA -0.632 55.362 56.100 -0.177 0.000 0.853 85 R CB 1.254 31.505 30.300 -0.083 0.000 1.171 85 R HN 0.559 nan 8.270 nan 0.000 0.449 86 V N 2.895 122.698 119.914 -0.185 0.000 2.472 86 V HA 0.354 4.473 4.120 -0.001 0.000 0.290 86 V C -0.243 175.779 176.094 -0.121 0.000 1.037 86 V CA -0.458 61.748 62.300 -0.157 0.000 0.908 86 V CB 1.951 33.701 31.823 -0.122 0.000 0.985 86 V HN 0.760 nan 8.190 nan 0.000 0.454 87 S N 5.666 121.303 115.700 -0.104 0.000 2.566 87 S HA 0.571 5.041 4.470 -0.001 0.000 0.324 87 S C -0.477 173.999 174.600 -0.206 0.000 1.081 87 S CA -0.457 57.644 58.200 -0.165 0.000 1.105 87 S CB 0.596 63.640 63.200 -0.259 0.000 0.981 87 S HN 0.509 nan 8.310 nan 0.000 0.464 88 L N 4.092 125.201 121.223 -0.190 0.000 2.261 88 L HA 0.405 4.745 4.340 -0.001 0.000 0.289 88 L C 0.199 176.995 176.870 -0.124 0.000 1.059 88 L CA -0.302 54.487 54.840 -0.084 0.000 0.816 88 L CB 0.111 42.138 42.059 -0.053 0.000 1.191 88 L HN 0.646 nan 8.230 nan 0.000 0.431 89 F N 0.312 120.277 119.950 0.025 0.000 2.473 89 F HA 0.038 4.564 4.527 -0.000 0.000 0.294 89 F C 1.483 177.316 175.800 0.056 0.000 1.103 89 F CA 0.072 58.087 58.000 0.024 0.000 1.442 89 F CB 0.052 39.011 39.000 -0.068 0.000 1.097 89 F HN 0.505 nan 8.300 nan 0.000 0.547 90 N N 0.911 119.743 118.700 0.220 0.000 2.458 90 N HA -0.008 4.731 4.740 -0.001 0.000 0.270 90 N C 0.970 176.569 175.510 0.149 0.000 1.102 90 N CA 0.181 53.328 53.050 0.162 0.000 0.967 90 N CB 1.165 39.732 38.487 0.133 0.000 1.078 90 N HN -0.032 nan 8.380 nan 0.000 0.471 91 Q N 2.044 121.928 119.800 0.141 0.000 2.226 91 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 91 Q C 1.326 177.394 176.000 0.114 0.000 0.975 91 Q CA 1.409 57.293 55.803 0.136 0.000 0.866 91 Q CB -0.006 28.806 28.738 0.123 0.000 0.915 91 Q HN 0.796 nan 8.270 nan 0.000 0.440 92 E N -0.451 119.812 120.200 0.104 0.000 2.072 92 E HA -0.238 4.111 4.350 -0.001 0.000 0.191 92 E C 1.794 178.465 176.600 0.118 0.000 0.985 92 E CA 1.041 57.498 56.400 0.094 0.000 0.801 92 E CB 0.023 29.773 29.700 0.082 0.000 0.750 92 E HN 0.479 nan 8.360 nan 0.000 0.452 93 Q N 0.161 120.044 119.800 0.138 0.000 2.172 93 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 93 Q C 2.228 178.356 176.000 0.214 0.000 0.964 93 Q CA 0.949 56.858 55.803 0.176 0.000 0.855 93 Q CB 0.066 28.905 28.738 0.168 0.000 0.918 93 Q HN 0.366 nan 8.270 nan 0.000 0.444 94 I N -0.362 120.317 120.570 0.181 0.000 2.252 94 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 94 I C 2.255 178.500 176.117 0.213 0.000 1.102 94 I CA 1.091 62.511 61.300 0.199 0.000 1.385 94 I CB -0.512 37.595 38.000 0.178 0.000 1.064 94 I HN 0.302 nan 8.210 nan 0.000 0.414 95 G N 0.276 109.161 108.800 0.142 0.000 2.422 95 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 95 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 95 G C 1.537 176.499 174.900 0.104 0.000 1.146 95 G CA 0.525 45.681 45.100 0.094 0.000 0.769 95 G HN 0.395 nan 8.290 nan 0.000 0.547 96 E N -0.753 119.529 120.200 0.136 0.000 2.208 96 E HA -0.007 4.342 4.350 -0.001 0.000 0.193 96 E C 1.919 178.613 176.600 0.158 0.000 0.988 96 E CA 0.278 56.747 56.400 0.114 0.000 0.828 96 E CB -0.125 29.650 29.700 0.124 0.000 0.763 96 E HN 0.484 nan 8.360 nan 0.000 0.478 97 F N 1.127 121.156 119.950 0.132 0.000 2.098 97 F HA -0.091 4.436 4.527 0.000 0.000 0.294 97 F C 1.926 177.843 175.800 0.195 0.000 1.107 97 F CA 1.184 59.328 58.000 0.239 0.000 1.234 97 F CB -0.106 39.038 39.000 0.239 0.000 1.002 97 F HN -0.113 nan 8.300 nan 0.000 0.472 98 I N 0.343 121.027 120.570 0.189 0.000 2.248 98 I HA -0.353 3.816 4.170 -0.001 0.000 0.248 98 I C 2.354 178.429 176.117 -0.071 0.000 1.107 98 I CA 1.980 63.298 61.300 0.029 0.000 1.373 98 I CB -0.862 37.173 38.000 0.059 0.000 1.055 98 I HN 0.373 nan 8.210 nan 0.000 0.418 99 T N -2.084 112.433 114.554 -0.062 0.000 2.937 99 T HA -0.056 4.294 4.350 -0.001 0.000 0.260 99 T C 1.812 176.398 174.700 -0.189 0.000 1.051 99 T CA 0.558 62.599 62.100 -0.099 0.000 1.141 99 T CB -0.167 68.661 68.868 -0.067 0.000 0.879 99 T HN 0.259 nan 8.240 nan 0.000 0.459 100 K N -0.082 120.147 120.400 -0.285 0.000 2.305 100 K HA 0.236 4.556 4.320 -0.001 0.000 0.199 100 K C 0.782 176.881 176.600 -0.835 0.000 1.047 100 K CA 0.709 56.665 56.287 -0.551 0.000 0.976 100 K CB 0.021 32.110 32.500 -0.684 0.000 0.765 100 K HN 0.403 nan 8.250 nan 0.000 0.474 101 F N -0.433 119.273 119.950 -0.408 0.000 2.706 101 F HA 0.050 4.576 4.527 -0.000 0.000 0.313 101 F C 1.894 177.503 175.800 -0.318 0.000 1.096 101 F CA -0.290 57.456 58.000 -0.424 0.000 1.219 101 F CB 0.503 39.078 39.000 -0.708 0.000 1.051 101 F HN -0.078 nan 8.300 nan 0.000 0.568 102 S N 0.003 115.621 115.700 -0.137 0.000 2.442 102 S HA -0.146 4.324 4.470 -0.001 0.000 0.236 102 S C 1.443 176.002 174.600 -0.069 0.000 1.007 102 S CA 1.059 59.205 58.200 -0.091 0.000 0.965 102 S CB -0.268 62.898 63.200 -0.056 0.000 0.773 102 S HN 0.423 nan 8.310 nan 0.000 0.504 103 K N 0.498 120.848 120.400 -0.083 0.000 2.402 103 K HA 0.477 4.797 4.320 -0.001 0.000 0.204 103 K C 0.362 176.930 176.600 -0.054 0.000 1.056 103 K CA 0.158 56.401 56.287 -0.074 0.000 1.069 103 K CB 1.025 33.474 32.500 -0.085 0.000 0.888 103 K HN 0.414 nan 8.250 nan 0.000 0.546 104 A N 1.491 124.295 122.820 -0.027 0.000 2.271 104 A HA 0.400 4.719 4.320 -0.001 0.000 0.288 104 A C 0.379 178.000 177.584 0.062 0.000 1.094 104 A CA -0.445 51.611 52.037 0.031 0.000 0.828 104 A CB 0.495 19.571 19.000 0.128 0.000 1.091 104 A HN 0.219 nan 8.150 nan 0.000 0.493 105 S N 0.061 115.803 115.700 0.070 0.000 2.603 105 S HA 0.282 4.752 4.470 -0.001 0.000 0.268 105 S C 1.218 175.871 174.600 0.089 0.000 1.317 105 S CA 0.060 58.297 58.200 0.062 0.000 1.012 105 S CB 1.069 64.296 63.200 0.045 0.000 0.926 105 S HN 1.516 nan 8.310 nan 0.000 0.539 106 S N 1.234 116.977 115.700 0.073 0.000 2.399 106 S HA -0.224 4.246 4.470 -0.001 0.000 0.231 106 S C 1.519 176.154 174.600 0.058 0.000 1.022 106 S CA 1.395 59.641 58.200 0.076 0.000 0.983 106 S CB -1.065 62.166 63.200 0.051 0.000 0.803 106 S HN 0.856 nan 8.310 nan 0.000 0.480 107 N N 1.384 120.115 118.700 0.050 0.000 2.188 107 N HA -0.095 4.645 4.740 -0.001 0.000 0.184 107 N C 1.455 177.010 175.510 0.075 0.000 1.018 107 N CA 1.215 54.292 53.050 0.046 0.000 0.858 107 N CB -0.203 38.308 38.487 0.039 0.000 0.989 107 N HN 0.455 nan 8.380 nan 0.000 0.426 108 D N -0.311 120.153 120.400 0.106 0.000 2.144 108 D HA -0.022 4.618 4.640 -0.001 0.000 0.200 108 D C 1.739 178.148 176.300 0.181 0.000 0.978 108 D CA 0.833 54.935 54.000 0.170 0.000 0.833 108 D CB 0.188 41.106 40.800 0.198 0.000 0.961 108 D HN 0.281 nan 8.370 nan 0.000 0.470 109 I N 0.119 120.748 120.570 0.098 0.000 2.286 109 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 109 I C 2.370 178.519 176.117 0.054 0.000 1.104 109 I CA 0.964 62.233 61.300 -0.051 0.000 1.397 109 I CB -0.306 37.724 38.000 0.049 0.000 1.072 109 I HN 0.053 nan 8.210 nan 0.000 0.417 110 S N 0.938 116.674 115.700 0.059 0.000 2.383 110 S HA -0.127 4.343 4.470 -0.001 0.000 0.227 110 S C 2.111 176.733 174.600 0.037 0.000 1.026 110 S CA 0.652 58.872 58.200 0.034 0.000 0.981 110 S CB -0.483 62.702 63.200 -0.025 0.000 0.818 110 S HN 0.358 nan 8.310 nan 0.000 0.472 111 R N -0.485 120.052 120.500 0.063 0.000 2.115 111 R HA -0.016 4.324 4.340 -0.001 0.000 0.230 111 R C 2.245 178.602 176.300 0.095 0.000 1.111 111 R CA 1.463 57.602 56.100 0.065 0.000 0.976 111 R CB -0.397 29.955 30.300 0.088 0.000 0.870 111 R HN 0.627 nan 8.270 nan 0.000 0.445 112 Y N 0.808 121.122 120.300 0.024 0.000 2.243 112 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 112 Y C 1.919 177.849 175.900 0.051 0.000 1.124 112 Y CA 0.964 59.092 58.100 0.048 0.000 1.159 112 Y CB 0.006 38.463 38.460 -0.005 0.000 1.008 112 Y HN -0.132 nan 8.280 nan 0.000 0.527 113 I N -0.337 120.179 120.570 -0.091 0.000 2.361 113 I HA -0.220 3.949 4.170 -0.001 0.000 0.251 113 I C 2.186 178.301 176.117 -0.003 0.000 1.133 113 I CA 1.098 62.345 61.300 -0.088 0.000 1.413 113 I CB -1.151 36.894 38.000 0.075 0.000 1.073 113 I HN 0.184 nan 8.210 nan 0.000 0.424 114 V N 0.775 120.656 119.914 -0.056 0.000 2.649 114 V HA -0.133 3.987 4.120 -0.001 0.000 0.248 114 V C 2.573 178.604 176.094 -0.105 0.000 1.054 114 V CA 1.460 63.662 62.300 -0.164 0.000 1.073 114 V CB -0.557 31.079 31.823 -0.312 0.000 0.699 114 V HN 0.529 nan 8.190 nan 0.000 0.463 115 S N -0.050 115.583 115.700 -0.113 0.000 2.423 115 S HA -0.018 4.451 4.470 -0.001 0.000 0.231 115 S C 0.891 175.433 174.600 -0.097 0.000 1.014 115 S CA 0.453 58.601 58.200 -0.086 0.000 0.965 115 S CB -0.736 62.443 63.200 -0.035 0.000 0.785 115 S HN 0.462 nan 8.310 nan 0.000 0.495 116 L N 2.698 123.819 121.223 -0.170 0.000 2.499 116 L HA 0.203 4.542 4.340 -0.001 0.000 0.273 116 L C -0.206 176.646 176.870 -0.030 0.000 1.195 116 L CA -0.132 54.630 54.840 -0.129 0.000 0.882 116 L CB 0.159 42.103 42.059 -0.192 0.000 1.133 116 L HN 0.227 nan 8.230 nan 0.000 0.483 117 D N 4.087 124.479 120.400 -0.012 0.000 2.175 117 D HA 0.301 4.941 4.640 -0.001 0.000 0.248 117 D C -2.267 174.038 176.300 0.008 0.000 1.047 117 D CA -1.503 52.501 54.000 0.007 0.000 0.883 117 D CB 1.286 42.092 40.800 0.011 0.000 1.180 117 D HN 0.208 nan 8.370 nan 0.000 0.438 118 P HA 0.141 nan 4.420 nan 0.000 0.270 118 P C -0.519 176.784 177.300 0.005 0.000 1.242 118 P CA 0.120 63.222 63.100 0.005 0.000 0.768 118 P CB 0.741 32.441 31.700 -0.000 0.000 0.820 119 S N 1.817 117.523 115.700 0.011 0.000 2.667 119 S HA 0.238 4.708 4.470 -0.001 0.000 0.292 119 S C 0.771 175.363 174.600 -0.012 0.000 1.108 119 S CA -0.492 57.712 58.200 0.007 0.000 0.992 119 S CB 0.420 63.636 63.200 0.025 0.000 1.269 119 S HN 0.342 nan 8.310 nan 0.000 0.528 120 D N 0.612 120.995 120.400 -0.029 0.000 2.305 120 D HA 0.088 4.727 4.640 -0.001 0.000 0.206 120 D C 0.532 176.770 176.300 -0.103 0.000 0.974 120 D CA 0.769 54.717 54.000 -0.087 0.000 0.871 120 D CB -0.143 40.600 40.800 -0.094 0.000 0.947 120 D HN 0.280 nan 8.370 nan 0.000 0.516 121 D N -0.528 119.877 120.400 0.008 0.000 2.354 121 D HA 0.152 4.792 4.640 -0.001 0.000 0.209 121 D C 0.138 176.582 176.300 0.239 0.000 1.015 121 D CA 0.203 54.281 54.000 0.131 0.000 0.867 121 D CB 0.853 41.722 40.800 0.116 0.000 0.933 121 D HN 0.211 nan 8.370 nan 0.000 0.520 122 I N 0.982 121.633 120.570 0.135 0.000 2.382 122 I HA 0.205 4.375 4.170 -0.001 0.000 0.286 122 I C -0.279 175.887 176.117 0.081 0.000 1.002 122 I CA -0.573 60.788 61.300 0.102 0.000 1.135 122 I CB 2.020 40.046 38.000 0.043 0.000 1.288 122 I HN -0.275 nan 8.210 nan 0.000 0.448 123 E N 7.846 128.111 120.200 0.107 0.000 2.145 123 E HA 0.529 4.879 4.350 -0.001 0.000 0.262 123 E C -1.197 175.389 176.600 -0.023 0.000 0.883 123 E CA -0.524 55.916 56.400 0.066 0.000 0.748 123 E CB 1.238 31.056 29.700 0.197 0.000 1.140 123 E HN 0.513 nan 8.360 nan 0.000 0.417 124 I N 3.819 124.351 120.570 -0.064 0.000 2.460 124 I HA 0.490 4.660 4.170 -0.001 0.000 0.298 124 I C -0.583 175.446 176.117 -0.147 0.000 0.989 124 I CA -1.072 60.130 61.300 -0.164 0.000 1.173 124 I CB 1.941 39.840 38.000 -0.169 0.000 1.338 124 I HN 0.266 nan 8.210 nan 0.000 0.456 125 V N 6.370 126.151 119.914 -0.221 0.000 2.817 125 V HA 0.393 4.512 4.120 -0.001 0.000 0.303 125 V C -1.985 174.063 176.094 -0.077 0.000 1.151 125 V CA -0.457 61.781 62.300 -0.104 0.000 0.929 125 V CB 2.295 34.086 31.823 -0.054 0.000 1.030 125 V HN 0.560 nan 8.190 nan 0.000 0.427 126 Y N 6.245 126.484 120.300 -0.103 0.000 2.338 126 Y HA 0.590 5.139 4.550 -0.001 0.000 0.328 126 Y C 0.173 176.082 175.900 0.015 0.000 0.965 126 Y CA -1.043 57.054 58.100 -0.004 0.000 1.208 126 Y CB 1.248 39.776 38.460 0.113 0.000 1.132 126 Y HN 0.623 nan 8.280 nan 0.000 0.469 127 K N 3.687 123.905 120.400 -0.303 0.000 2.168 127 K HA 0.253 4.573 4.320 -0.001 0.000 0.258 127 K C -0.290 175.976 176.600 -0.558 0.000 1.010 127 K CA -0.534 55.565 56.287 -0.314 0.000 0.929 127 K CB 0.592 33.004 32.500 -0.148 0.000 0.998 127 K HN 0.595 nan 8.250 nan 0.000 0.479 128 N N 1.305 119.813 118.700 -0.320 0.000 2.644 128 N HA 0.171 4.911 4.740 -0.001 0.000 0.313 128 N C -0.553 174.873 175.510 -0.139 0.000 1.863 128 N CA 0.013 52.902 53.050 -0.268 0.000 0.918 128 N CB 0.731 39.103 38.487 -0.193 0.000 1.320 128 N HN 0.701 nan 8.380 nan 0.000 0.490 134 L N 3.018 124.197 121.223 -0.072 0.000 2.493 134 L HA 0.602 4.941 4.340 -0.001 0.000 0.265 134 L C -1.813 175.016 176.870 -0.069 0.000 0.954 134 L CA -0.342 54.449 54.840 -0.081 0.000 0.844 134 L CB 1.734 43.760 42.059 -0.056 0.000 1.302 134 L HN 0.602 nan 8.230 nan 0.000 0.405 135 I N 3.667 124.187 120.570 -0.085 0.000 2.466 135 I HA 0.610 4.779 4.170 -0.001 0.000 0.289 135 I C 0.173 176.269 176.117 -0.035 0.000 1.026 135 I CA -0.638 60.627 61.300 -0.059 0.000 1.078 135 I CB 2.177 40.127 38.000 -0.083 0.000 1.249 135 I HN 0.732 nan 8.210 nan 0.000 0.429 136 G N 6.529 115.329 108.800 0.000 0.000 2.370 136 G HA2 0.647 4.606 3.960 -0.001 0.000 0.317 136 G HA3 0.647 4.606 3.960 -0.001 0.000 0.317 136 G C -0.723 174.218 174.900 0.068 0.000 1.162 136 G CA -0.414 44.703 45.100 0.029 0.000 0.922 136 G HN 0.350 nan 8.290 nan 0.000 0.454 137 I N 2.635 123.274 120.570 0.115 0.000 2.496 137 I HA 0.104 4.274 4.170 -0.001 0.000 0.285 137 I C 1.232 177.450 176.117 0.168 0.000 1.080 137 I CA -0.207 61.205 61.300 0.187 0.000 1.404 137 I CB 1.006 39.182 38.000 0.293 0.000 1.403 137 I HN 0.465 nan 8.210 nan 0.000 0.539 138 D N 3.820 124.314 120.400 0.157 0.000 2.157 138 D HA -0.196 4.444 4.640 -0.001 0.000 0.197 138 D C 1.219 177.555 176.300 0.061 0.000 0.995 138 D CA 1.868 55.929 54.000 0.102 0.000 0.860 138 D CB -0.069 40.785 40.800 0.090 0.000 1.016 138 D HN 0.498 nan 8.370 nan 0.000 0.452 139 N N -0.666 118.058 118.700 0.040 0.000 2.336 139 N HA 0.029 4.769 4.740 -0.001 0.000 0.189 139 N C -0.489 174.782 175.510 -0.398 0.000 1.113 139 N CA 0.027 52.971 53.050 -0.176 0.000 0.858 139 N CB 0.207 38.537 38.487 -0.261 0.000 0.970 139 N HN 0.231 nan 8.380 nan 0.000 0.471 140 W N -0.239 121.013 121.300 -0.080 0.000 2.627 140 W HA 0.589 5.251 4.660 0.003 0.000 0.339 140 W C 0.535 177.065 176.519 0.019 0.000 1.058 140 W CA -1.025 56.242 57.345 -0.131 0.000 1.223 140 W CB 0.945 30.251 29.460 -0.258 0.000 1.389 140 W HN -0.166 nan 8.180 nan 0.000 0.541 141 A N 3.718 126.742 122.820 0.340 0.000 2.324 141 A HA 0.270 4.590 4.320 -0.001 0.000 0.240 141 A C 0.138 177.887 177.584 0.275 0.000 1.347 141 A CA 0.138 52.360 52.037 0.308 0.000 1.036 141 A CB -1.608 17.601 19.000 0.348 0.000 0.917 141 A HN 0.488 nan 8.150 nan 0.000 0.519 142 I N -4.871 115.833 120.570 0.223 0.000 2.910 142 I HA 0.781 4.951 4.170 -0.001 0.000 0.310 142 I C -0.526 175.601 176.117 0.018 0.000 1.043 142 I CA -0.757 60.544 61.300 0.002 0.000 1.053 142 I CB 2.371 40.277 38.000 -0.157 0.000 1.242 142 I HN -0.138 nan 8.210 nan 0.000 0.452 143 T N 4.544 119.064 114.554 -0.057 0.000 3.109 143 T HA 0.465 4.815 4.350 -0.001 0.000 0.311 143 T C -0.489 174.144 174.700 -0.112 0.000 1.011 143 T CA -0.325 61.746 62.100 -0.048 0.000 1.026 143 T CB 1.312 70.163 68.868 -0.029 0.000 1.047 143 T HN 0.324 nan 8.240 nan 0.000 0.448 144 I N 3.323 123.807 120.570 -0.143 0.000 2.325 144 I HA 0.462 4.632 4.170 -0.001 0.000 0.291 144 I C 0.341 176.273 176.117 -0.309 0.000 1.019 144 I CA -0.461 60.669 61.300 -0.284 0.000 1.302 144 I CB 0.855 38.655 38.000 -0.332 0.000 1.401 144 I HN 0.516 nan 8.210 nan 0.000 0.485 145 K N 3.844 124.022 120.400 -0.370 0.000 2.371 145 K HA 0.532 4.851 4.320 -0.001 0.000 0.251 145 K C -1.039 175.340 176.600 -0.368 0.000 0.934 145 K CA -0.395 55.722 56.287 -0.283 0.000 0.798 145 K CB 1.900 34.299 32.500 -0.168 0.000 1.204 145 K HN 0.574 nan 8.250 nan 0.000 0.427 146 S N 2.041 117.591 115.700 -0.251 0.000 2.779 146 S HA 0.324 4.794 4.470 -0.001 0.000 0.293 146 S C -1.436 173.120 174.600 -0.074 0.000 1.150 146 S CA -0.411 57.688 58.200 -0.170 0.000 1.057 146 S CB 1.368 64.496 63.200 -0.120 0.000 1.021 146 S HN 0.623 nan 8.310 nan 0.000 0.485 147 T N 2.864 117.391 114.554 -0.044 0.000 2.876 147 T HA 0.433 4.783 4.350 -0.001 0.000 0.289 147 T C -1.077 173.620 174.700 -0.005 0.000 1.014 147 T CA -0.576 61.506 62.100 -0.031 0.000 0.986 147 T CB 1.566 70.407 68.868 -0.045 0.000 1.021 147 T HN 0.649 nan 8.240 nan 0.000 0.458 148 E N 3.039 123.228 120.200 -0.018 0.000 2.129 148 E HA 0.162 4.511 4.350 -0.001 0.000 0.283 148 E C -0.616 175.961 176.600 -0.037 0.000 1.080 148 E CA -0.036 56.357 56.400 -0.012 0.000 0.867 148 E CB 0.447 30.133 29.700 -0.023 0.000 1.056 148 E HN 0.557 nan 8.360 nan 0.000 0.404 149 E N 5.089 125.284 120.200 -0.007 0.000 2.141 149 E HA 0.264 4.613 4.350 -0.001 0.000 0.259 149 E C -0.492 176.112 176.600 0.007 0.000 0.883 149 E CA -0.445 55.947 56.400 -0.013 0.000 0.744 149 E CB 1.341 31.043 29.700 0.003 0.000 1.150 149 E HN 0.500 nan 8.360 nan 0.000 0.420 150 I N 6.108 126.684 120.570 0.010 0.000 2.291 150 I HA 0.186 4.355 4.170 -0.001 0.000 0.292 150 I C -2.008 174.139 176.117 0.049 0.000 1.064 150 I CA -1.879 59.446 61.300 0.042 0.000 1.269 150 I CB 0.413 38.459 38.000 0.077 0.000 1.418 150 I HN 0.160 nan 8.210 nan 0.000 0.485 151 P HA 0.260 nan 4.420 nan 0.000 0.282 151 P C -0.942 176.369 177.300 0.019 0.000 1.249 151 P CA -0.406 62.702 63.100 0.013 0.000 0.806 151 P CB 1.416 33.118 31.700 0.004 0.000 0.984 152 L N 3.448 124.678 121.223 0.011 0.000 2.297 152 L HA 0.212 4.552 4.340 -0.001 0.000 0.277 152 L C 1.483 178.355 176.870 0.002 0.000 1.040 152 L CA -0.719 54.132 54.840 0.018 0.000 0.867 152 L CB 1.260 43.340 42.059 0.035 0.000 1.244 152 L HN 0.142 nan 8.230 nan 0.000 0.433 153 V N 1.769 121.683 119.914 -0.000 0.000 2.535 153 V HA 0.038 4.157 4.120 -0.001 0.000 0.246 153 V C 1.361 177.449 176.094 -0.010 0.000 1.045 153 V CA 0.715 63.009 62.300 -0.009 0.000 1.058 153 V CB -0.495 31.320 31.823 -0.012 0.000 0.689 153 V HN 0.970 nan 8.190 nan 0.000 0.461 154 A N 0.374 123.191 122.820 -0.004 0.000 2.301 154 A HA 0.176 4.496 4.320 -0.001 0.000 0.283 154 A C 0.966 178.545 177.584 -0.008 0.000 1.419 154 A CA 0.942 52.978 52.037 -0.003 0.000 0.730 154 A CB -1.622 17.377 19.000 -0.001 0.000 1.161 154 A HN 1.687 nan 8.150 nan 0.000 0.356 155 G N -0.701 108.095 108.800 -0.007 0.000 4.511 155 G HA2 0.395 4.355 3.960 -0.001 0.000 0.220 155 G HA3 0.395 4.355 3.960 -0.001 0.000 0.220 155 G C -0.191 174.704 174.900 -0.008 0.000 0.733 155 G CA 0.602 45.696 45.100 -0.010 0.000 0.897 155 G HN 0.944 nan 8.290 nan 0.000 0.691 156 K N 0.397 120.793 120.400 -0.006 0.000 2.578 156 K HA 0.568 4.888 4.320 -0.001 0.000 0.287 156 K C -0.206 176.394 176.600 -0.000 0.000 1.010 156 K CA -0.371 55.914 56.287 -0.004 0.000 0.889 156 K CB 1.816 34.313 32.500 -0.005 0.000 1.514 156 K HN 0.244 nan 8.250 nan 0.000 0.424 157 S N 0.988 116.689 115.700 0.001 0.000 2.549 157 S HA 0.233 4.703 4.470 -0.001 0.000 0.283 157 S C -0.454 174.151 174.600 0.008 0.000 1.320 157 S CA -0.401 57.801 58.200 0.003 0.000 1.058 157 S CB 0.406 63.607 63.200 0.002 0.000 0.882 157 S HN 0.374 nan 8.310 nan 0.000 0.498 158 K N 2.012 122.418 120.400 0.010 0.000 2.159 158 K HA 0.476 4.795 4.320 -0.001 0.000 0.266 158 K C -0.227 176.384 176.600 0.018 0.000 0.975 158 K CA -0.532 55.766 56.287 0.018 0.000 0.865 158 K CB 1.284 33.795 32.500 0.019 0.000 1.087 158 K HN 0.571 nan 8.250 nan 0.000 0.446 159 I N 0.833 121.421 120.570 0.031 0.000 2.945 159 I HA -0.038 4.131 4.170 -0.001 0.000 0.292 159 I C 0.853 176.976 176.117 0.010 0.000 1.093 159 I CA 0.096 61.415 61.300 0.031 0.000 1.336 159 I CB 1.272 39.307 38.000 0.059 0.000 1.435 159 I HN 0.549 nan 8.210 nan 0.000 0.593 160 S N 3.475 119.171 115.700 -0.007 0.000 2.537 160 S HA 0.069 4.539 4.470 -0.001 0.000 0.286 160 S C -0.068 174.462 174.600 -0.117 0.000 1.299 160 S CA -0.346 57.824 58.200 -0.050 0.000 1.067 160 S CB -0.004 63.169 63.200 -0.045 0.000 0.864 160 S HN 0.330 nan 8.310 nan 0.000 0.494 161 K N 4.924 125.221 120.400 -0.172 0.000 2.237 161 K HA 0.340 4.660 4.320 -0.001 0.000 0.270 161 K C -1.965 174.377 176.600 -0.429 0.000 1.015 161 K CA -1.469 54.618 56.287 -0.333 0.000 0.949 161 K CB 0.176 32.496 32.500 -0.299 0.000 0.976 161 K HN 0.558 nan 8.250 nan 0.000 0.472 162 P HA 0.108 nan 4.420 nan 0.000 0.274 162 P C -1.165 175.898 177.300 -0.395 0.000 1.231 162 P CA -0.363 62.342 63.100 -0.660 0.000 0.790 162 P CB 0.668 31.636 31.700 -1.220 0.000 0.951 163 K N 1.551 121.799 120.400 -0.253 0.000 2.322 163 K HA 0.324 4.643 4.320 -0.001 0.000 0.283 163 K C 0.057 176.706 176.600 0.083 0.000 1.042 163 K CA -0.215 56.025 56.287 -0.078 0.000 0.958 163 K CB 0.105 32.577 32.500 -0.047 0.000 0.984 163 K HN 0.382 nan 8.250 nan 0.000 0.473 164 I N 3.478 124.102 120.570 0.091 0.000 2.291 164 I HA -0.006 4.164 4.170 -0.001 0.000 0.292 164 I C 1.262 177.430 176.117 0.085 0.000 1.064 164 I CA -0.059 61.324 61.300 0.138 0.000 1.269 164 I CB 1.088 39.131 38.000 0.072 0.000 1.418 164 I HN 0.795 nan 8.210 nan 0.000 0.485 165 T N 0.817 115.431 114.554 0.100 0.000 3.043 165 T HA 0.163 4.513 4.350 -0.001 0.000 0.263 165 T C 1.544 176.266 174.700 0.035 0.000 1.094 165 T CA 0.532 62.669 62.100 0.062 0.000 1.127 165 T CB 0.342 69.252 68.868 0.070 0.000 0.905 165 T HN 0.850 nan 8.240 nan 0.000 0.490 166 G N 1.327 110.140 108.800 0.023 0.000 2.232 166 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.226 166 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.226 166 G C 0.962 175.855 174.900 -0.012 0.000 0.996 166 G CA 0.441 45.545 45.100 0.006 0.000 0.626 166 G HN 1.153 nan 8.290 nan 0.000 0.509 167 S N 0.558 116.251 115.700 -0.013 0.000 2.679 167 S HA 0.522 4.991 4.470 -0.001 0.000 0.233 167 S C 0.389 174.950 174.600 -0.065 0.000 0.951 167 S CA 0.383 58.569 58.200 -0.023 0.000 0.973 167 S CB 0.526 63.726 63.200 -0.001 0.000 0.778 167 S HN 0.504 nan 8.310 nan 0.000 0.477 168 E N 2.041 122.164 120.200 -0.129 0.000 2.408 168 E HA 0.349 4.698 4.350 -0.001 0.000 0.259 168 E C 0.047 176.539 176.600 -0.181 0.000 1.110 168 E CA 0.088 56.332 56.400 -0.260 0.000 0.929 168 E CB 0.454 29.892 29.700 -0.437 0.000 0.971 168 E HN 0.379 nan 8.360 nan 0.000 0.438 169 R N 1.663 122.042 120.500 -0.201 0.000 2.387 169 R HA 0.500 4.840 4.340 -0.001 0.000 0.314 169 R C -0.484 175.719 176.300 -0.161 0.000 0.958 169 R CA -0.454 55.570 56.100 -0.128 0.000 0.846 169 R CB 0.960 31.208 30.300 -0.087 0.000 1.147 169 R HN 0.430 nan 8.270 nan 0.000 0.447 170 I N 2.765 123.247 120.570 -0.146 0.000 2.412 170 I HA 0.428 4.598 4.170 -0.001 0.000 0.296 170 I C -0.443 175.473 176.117 -0.334 0.000 0.987 170 I CA -0.960 60.170 61.300 -0.282 0.000 1.180 170 I CB 1.827 39.623 38.000 -0.340 0.000 1.340 170 I HN 0.388 nan 8.210 nan 0.000 0.455 171 M N 6.733 126.075 119.600 -0.429 0.000 2.151 171 M HA 0.439 4.918 4.480 -0.001 0.000 0.290 171 M C -1.733 174.346 176.300 -0.368 0.000 0.965 171 M CA -0.217 54.916 55.300 -0.277 0.000 0.930 171 M CB 1.007 33.532 32.600 -0.124 0.000 1.560 171 M HN 0.300 nan 8.290 nan 0.000 0.438 172 Y N 3.500 123.823 120.300 0.038 0.000 2.323 172 Y HA 0.687 5.237 4.550 -0.001 0.000 0.331 172 Y C -0.001 175.905 175.900 0.009 0.000 1.092 172 Y CA -0.441 57.683 58.100 0.040 0.000 1.150 172 Y CB 1.216 39.735 38.460 0.099 0.000 1.200 172 Y HN 0.469 nan 8.280 nan 0.000 0.472 173 R N 2.656 123.215 120.500 0.099 0.000 2.521 173 R HA 0.172 4.512 4.340 -0.001 0.000 0.295 173 R C -1.877 174.391 176.300 -0.054 0.000 1.183 173 R CA -0.872 55.229 56.100 0.001 0.000 0.957 173 R CB 1.199 31.452 30.300 -0.078 0.000 1.171 173 R HN 0.650 nan 8.270 nan 0.000 0.494 174 Y N 3.673 123.893 120.300 -0.133 0.000 2.436 174 Y HA 0.221 4.771 4.550 0.000 0.000 0.343 174 Y C -0.443 175.294 175.900 -0.272 0.000 1.008 174 Y CA 0.064 58.050 58.100 -0.189 0.000 1.241 174 Y CB 0.568 38.958 38.460 -0.117 0.000 1.153 174 Y HN 0.260 nan 8.280 nan 0.000 0.521 175 K N 3.655 123.518 120.400 -0.896 0.000 2.259 175 K HA 0.501 4.820 4.320 -0.001 0.000 0.249 175 K C -0.902 175.214 176.600 -0.807 0.000 0.942 175 K CA -0.930 54.860 56.287 -0.829 0.000 0.816 175 K CB 1.809 33.698 32.500 -1.018 0.000 1.155 175 K HN 0.461 nan 8.250 nan 0.000 0.428 176 T N 2.217 116.511 114.554 -0.433 0.000 3.150 176 T HA 0.200 4.550 4.350 -0.001 0.000 0.383 176 T C -0.514 174.107 174.700 -0.131 0.000 1.313 176 T CA -0.546 61.396 62.100 -0.263 0.000 1.235 176 T CB 0.138 68.938 68.868 -0.114 0.000 1.088 176 T HN 0.398 nan 8.240 nan 0.000 0.556 177 R N 2.425 122.862 120.500 -0.104 0.000 2.349 177 R HA 0.420 4.759 4.340 -0.001 0.000 0.299 177 R C -1.336 174.860 176.300 -0.174 0.000 1.027 177 R CA -0.436 55.675 56.100 0.018 0.000 0.958 177 R CB 0.576 30.995 30.300 0.198 0.000 1.047 177 R HN 0.425 nan 8.270 nan 0.000 0.468 178 Y N 1.701 122.029 120.300 0.047 0.000 2.345 178 Y HA 0.261 4.810 4.550 -0.001 0.000 0.331 178 Y C -0.352 175.338 175.900 -0.351 0.000 0.959 178 Y CA -0.423 57.555 58.100 -0.203 0.000 1.204 178 Y CB 2.292 40.678 38.460 -0.123 0.000 1.135 178 Y HN 0.495 nan 8.280 nan 0.000 0.477 179 S N 4.970 120.472 115.700 -0.331 0.000 2.461 179 S HA 0.469 4.938 4.470 -0.001 0.000 0.322 179 S C -0.999 173.362 174.600 -0.398 0.000 1.063 179 S CA -0.600 57.448 58.200 -0.253 0.000 1.120 179 S CB -0.272 62.856 63.200 -0.120 0.000 0.968 179 S HN 0.367 nan 8.310 nan 0.000 0.467 180 F N 1.688 121.598 119.950 -0.067 0.000 2.385 180 F HA 0.298 4.824 4.527 -0.002 0.000 0.360 180 F C 0.998 176.718 175.800 -0.133 0.000 1.122 180 F CA -0.711 57.219 58.000 -0.117 0.000 1.090 180 F CB 1.006 39.858 39.000 -0.246 0.000 1.150 180 F HN 0.232 nan 8.300 nan 0.000 0.472 181 T N 5.410 120.007 114.554 0.073 0.000 2.723 181 T HA 0.310 4.660 4.350 -0.001 0.000 0.297 181 T C 1.636 176.363 174.700 0.046 0.000 0.925 181 T CA -0.143 61.977 62.100 0.034 0.000 1.030 181 T CB 0.371 69.249 68.868 0.017 0.000 0.905 181 T HN 0.438 nan 8.240 nan 0.000 0.502 182 I N 2.261 122.845 120.570 0.023 0.000 2.188 182 I HA 0.011 4.180 4.170 -0.001 0.000 0.237 182 I C 1.563 177.704 176.117 0.039 0.000 1.073 182 I CA 0.700 62.023 61.300 0.038 0.000 1.359 182 I CB -0.071 37.949 38.000 0.034 0.000 1.083 182 I HN 0.496 nan 8.210 nan 0.000 0.412 183 N N 0.547 119.265 118.700 0.030 0.000 3.040 183 N HA 0.259 4.999 4.740 -0.001 0.000 0.339 183 N C 0.522 176.044 175.510 0.021 0.000 1.387 183 N CA -0.459 52.607 53.050 0.026 0.000 0.745 183 N CB 0.588 39.090 38.487 0.025 0.000 1.237 183 N HN 0.008 nan 8.380 nan 0.000 0.565 184 K N 0.410 120.820 120.400 0.017 0.000 2.356 184 K HA 0.149 4.468 4.320 -0.001 0.000 0.195 184 K C 0.492 177.103 176.600 0.018 0.000 1.037 184 K CA 0.732 57.028 56.287 0.014 0.000 1.014 184 K CB 0.076 32.583 32.500 0.010 0.000 0.815 184 K HN 0.388 nan 8.250 nan 0.000 0.507 185 N N -0.059 118.654 118.700 0.022 0.000 2.227 185 N HA -0.017 4.722 4.740 -0.001 0.000 0.196 185 N C -0.489 175.040 175.510 0.033 0.000 1.142 185 N CA -0.172 52.896 53.050 0.030 0.000 0.887 185 N CB 0.971 39.472 38.487 0.024 0.000 1.022 185 N HN -0.020 nan 8.380 nan 0.000 0.500 186 S N -0.015 115.700 115.700 0.026 0.000 2.599 186 S HA 0.585 5.054 4.470 -0.001 0.000 0.294 186 S C -0.790 173.820 174.600 0.017 0.000 1.094 186 S CA -0.942 57.272 58.200 0.024 0.000 0.931 186 S CB 2.818 66.034 63.200 0.025 0.000 1.093 186 S HN 0.092 nan 8.310 nan 0.000 0.488 187 R N 1.065 121.574 120.500 0.014 0.000 2.522 187 R HA 0.443 4.783 4.340 -0.001 0.000 0.283 187 R C -1.665 174.629 176.300 -0.009 0.000 1.074 187 R CA -0.603 55.498 56.100 0.001 0.000 0.925 187 R CB 1.034 31.341 30.300 0.011 0.000 1.205 187 R HN 0.692 nan 8.270 nan 0.000 0.436 188 I N 3.475 124.008 120.570 -0.061 0.000 2.395 188 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 188 I C -0.658 175.479 176.117 0.033 0.000 1.023 188 I CA 0.018 61.262 61.300 -0.093 0.000 1.350 188 I CB 1.545 39.283 38.000 -0.437 0.000 1.409 188 I HN 0.603 nan 8.210 nan 0.000 0.507 189 D N 7.508 127.948 120.400 0.066 0.000 2.440 189 D HA 0.404 5.043 4.640 -0.001 0.000 0.252 189 D C -0.360 176.045 176.300 0.175 0.000 1.180 189 D CA -0.124 53.948 54.000 0.120 0.000 0.894 189 D CB 1.264 42.125 40.800 0.102 0.000 1.111 189 D HN 0.227 nan 8.370 nan 0.000 0.544 190 I N 0.508 121.240 120.570 0.270 0.000 2.330 190 I HA 0.401 4.571 4.170 -0.001 0.000 0.289 190 I C 0.164 176.609 176.117 0.547 0.000 1.001 190 I CA -0.459 61.067 61.300 0.376 0.000 1.193 190 I CB 1.569 39.770 38.000 0.335 0.000 1.345 190 I HN -0.077 nan 8.210 nan 0.000 0.461 191 T N 3.239 118.062 114.554 0.448 0.000 2.863 191 T HA 0.269 4.619 4.350 -0.001 0.000 0.285 191 T C -0.842 173.913 174.700 0.091 0.000 1.009 191 T CA -0.477 61.800 62.100 0.295 0.000 0.989 191 T CB 1.824 70.752 68.868 0.099 0.000 1.004 191 T HN 0.577 nan 8.240 nan 0.000 0.455 192 D N 2.571 122.919 120.400 -0.087 0.000 2.359 192 D HA 0.412 5.051 4.640 -0.001 0.000 0.230 192 D C -0.730 175.380 176.300 -0.317 0.000 1.118 192 D CA -0.358 53.408 54.000 -0.390 0.000 0.844 192 D CB 0.615 41.235 40.800 -0.301 0.000 1.059 192 D HN 0.154 nan 8.370 nan 0.000 0.493 193 V N 4.670 124.365 119.914 -0.364 0.000 2.513 193 V HA 0.420 4.539 4.120 -0.001 0.000 0.299 193 V C 0.165 176.118 176.094 -0.234 0.000 1.035 193 V CA -0.836 61.304 62.300 -0.266 0.000 0.889 193 V CB 1.906 33.612 31.823 -0.196 0.000 0.988 193 V HN 0.424 nan 8.190 nan 0.000 0.440 194 K N 2.750 123.069 120.400 -0.134 0.000 2.530 194 K HA 0.452 4.772 4.320 -0.001 0.000 0.230 194 K C -0.568 176.016 176.600 -0.026 0.000 1.002 194 K CA -0.190 56.054 56.287 -0.072 0.000 1.014 194 K CB 1.474 33.971 32.500 -0.006 0.000 1.286 194 K HN 0.638 nan 8.250 nan 0.000 0.480 195 S N 1.091 116.769 115.700 -0.037 0.000 2.565 195 S HA 0.374 4.844 4.470 -0.001 0.000 0.274 195 S C -0.263 174.357 174.600 0.035 0.000 1.309 195 S CA -0.357 57.844 58.200 0.001 0.000 1.043 195 S CB 1.299 64.489 63.200 -0.016 0.000 0.939 195 S HN 0.497 nan 8.310 nan 0.000 0.504 196 S N 2.027 117.780 115.700 0.089 0.000 2.542 196 S HA 0.464 4.933 4.470 -0.001 0.000 0.276 196 S C -2.415 172.309 174.600 0.206 0.000 1.148 196 S CA -1.164 57.112 58.200 0.127 0.000 0.886 196 S CB 1.541 64.814 63.200 0.123 0.000 1.109 196 S HN 0.400 nan 8.310 nan 0.000 0.458 197 P HA 0.167 nan 4.420 nan 0.000 0.224 197 P C 0.646 178.163 177.300 0.361 0.000 1.157 197 P CA 0.482 63.703 63.100 0.201 0.000 0.799 197 P CB -0.196 31.576 31.700 0.120 0.000 0.809 198 I N -4.842 115.908 120.570 0.300 0.000 3.217 198 I HA 0.352 4.521 4.170 -0.001 0.000 0.308 198 I C 1.476 177.595 176.117 0.003 0.000 1.091 198 I CA -1.207 60.221 61.300 0.213 0.000 1.013 198 I CB 1.277 39.370 38.000 0.156 0.000 1.250 198 I HN -0.367 nan 8.210 nan 0.000 0.496 199 I N 0.635 121.084 120.570 -0.202 0.000 2.703 199 I HA -0.031 4.139 4.170 -0.001 0.000 0.259 199 I C 0.969 177.077 176.117 -0.015 0.000 1.151 199 I CA 0.348 61.479 61.300 -0.283 0.000 1.470 199 I CB -0.183 37.604 38.000 -0.355 0.000 1.112 199 I HN 0.646 nan 8.210 nan 0.000 0.437 200 W N 4.164 125.388 121.300 -0.127 0.000 2.193 200 W HA -0.019 4.640 4.660 -0.001 0.000 0.338 200 W C 0.475 176.954 176.519 -0.066 0.000 1.310 200 W CA -0.345 56.948 57.345 -0.086 0.000 1.243 200 W CB 0.261 29.681 29.460 -0.067 0.000 1.165 200 W HN 0.152 nan 8.180 nan 0.000 0.566 201 K N 2.744 122.834 120.400 -0.517 0.000 2.960 201 K HA -0.293 4.027 4.320 -0.001 0.000 0.259 201 K C 1.119 177.506 176.600 -0.354 0.000 1.025 201 K CA 1.209 57.115 56.287 -0.635 0.000 0.756 201 K CB -1.860 29.952 32.500 -1.148 0.000 1.221 201 K HN 0.648 nan 8.250 nan 0.000 0.483 202 L N -0.159 120.937 121.223 -0.212 0.000 2.042 202 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 202 L C 2.006 178.795 176.870 -0.135 0.000 1.076 202 L CA 1.854 56.623 54.840 -0.119 0.000 0.749 202 L CB -0.178 41.845 42.059 -0.061 0.000 0.893 202 L HN 0.363 nan 8.230 nan 0.000 0.432 203 M N -1.479 118.000 119.600 -0.201 0.000 2.628 203 M HA 0.003 4.482 4.480 -0.001 0.000 0.232 203 M C 0.803 177.004 176.300 -0.165 0.000 1.128 203 M CA 0.660 55.827 55.300 -0.222 0.000 1.040 203 M CB -0.244 32.145 32.600 -0.351 0.000 1.608 203 M HN 0.231 nan 8.290 nan 0.000 0.507 204 T N -1.314 113.134 114.554 -0.176 0.000 2.985 204 T HA 0.175 4.525 4.350 -0.001 0.000 0.254 204 T C 0.637 175.254 174.700 -0.138 0.000 1.021 204 T CA -0.133 61.868 62.100 -0.164 0.000 0.957 204 T CB 0.501 69.235 68.868 -0.224 0.000 1.047 204 T HN -0.006 nan 8.240 nan 0.000 0.511 205 V N 5.415 125.251 119.914 -0.130 0.000 2.673 205 V HA 0.140 4.259 4.120 -0.001 0.000 0.303 205 V C -1.847 174.197 176.094 -0.083 0.000 1.046 205 V CA -1.635 60.608 62.300 -0.096 0.000 1.126 205 V CB 0.362 32.142 31.823 -0.073 0.000 0.934 205 V HN 0.267 nan 8.190 nan 0.000 0.487 206 P HA 0.045 nan 4.420 nan 0.000 0.266 206 P C -0.335 176.892 177.300 -0.121 0.000 1.195 206 P CA 0.056 63.112 63.100 -0.073 0.000 0.768 206 P CB 0.454 32.128 31.700 -0.043 0.000 0.838 207 S N 2.646 118.237 115.700 -0.182 0.000 2.528 207 S HA 0.163 4.633 4.470 -0.001 0.000 0.277 207 S C 0.389 174.650 174.600 -0.564 0.000 1.297 207 S CA -0.475 57.485 58.200 -0.400 0.000 1.052 207 S CB -0.170 62.703 63.200 -0.545 0.000 0.917 207 S HN 0.385 nan 8.310 nan 0.000 0.492 208 N N 1.950 120.334 118.700 -0.527 0.000 2.473 208 N HA 0.304 5.043 4.740 -0.001 0.000 0.291 208 N C -1.461 173.682 175.510 -0.613 0.000 1.083 208 N CA -0.170 52.651 53.050 -0.382 0.000 0.951 208 N CB 1.001 39.377 38.487 -0.184 0.000 1.164 208 N HN 0.469 nan 8.380 nan 0.000 0.480 209 Y N 0.551 120.825 120.300 -0.042 0.000 2.328 209 Y HA 0.305 4.854 4.550 -0.001 0.000 0.336 209 Y C 0.115 176.039 175.900 0.040 0.000 0.960 209 Y CA -0.607 57.460 58.100 -0.056 0.000 1.134 209 Y CB 1.393 39.837 38.460 -0.027 0.000 1.166 209 Y HN 0.329 nan 8.280 nan 0.000 0.464 210 E N 3.093 123.406 120.200 0.188 0.000 2.222 210 E HA 0.553 4.903 4.350 -0.001 0.000 0.267 210 E C -1.722 175.011 176.600 0.221 0.000 0.884 210 E CA -1.060 55.446 56.400 0.176 0.000 0.764 210 E CB 2.554 32.315 29.700 0.101 0.000 1.169 210 E HN 0.340 nan 8.360 nan 0.000 0.413 211 L N 2.392 123.738 121.223 0.205 0.000 2.362 211 L HA 0.502 4.842 4.340 -0.001 0.000 0.275 211 L C -1.418 175.596 176.870 0.240 0.000 0.998 211 L CA -0.314 54.617 54.840 0.151 0.000 0.820 211 L CB 1.610 43.658 42.059 -0.018 0.000 1.270 211 L HN 0.538 nan 8.230 nan 0.000 0.415 212 E N 3.765 124.079 120.200 0.189 0.000 2.356 212 E HA 0.550 4.899 4.350 -0.001 0.000 0.275 212 E C -1.773 174.940 176.600 0.189 0.000 0.904 212 E CA -0.691 55.856 56.400 0.244 0.000 0.757 212 E CB 2.603 32.393 29.700 0.150 0.000 1.232 212 E HN 0.468 nan 8.360 nan 0.000 0.442 213 L N 2.053 123.428 121.223 0.252 0.000 2.298 213 L HA 0.489 4.829 4.340 -0.001 0.000 0.284 213 L C -0.990 175.955 176.870 0.125 0.000 1.013 213 L CA -0.329 54.616 54.840 0.175 0.000 0.824 213 L CB 1.150 43.357 42.059 0.246 0.000 1.221 213 L HN 0.538 nan 8.230 nan 0.000 0.418 214 E N 4.112 124.360 120.200 0.079 0.000 2.179 214 E HA 0.510 4.859 4.350 -0.001 0.000 0.275 214 E C -1.447 175.178 176.600 0.042 0.000 0.945 214 E CA -0.417 56.017 56.400 0.056 0.000 0.792 214 E CB 1.190 30.917 29.700 0.046 0.000 1.125 214 E HN 0.673 nan 8.360 nan 0.000 0.397 215 L N 6.835 128.062 121.223 0.007 0.000 2.265 215 L HA 0.327 4.666 4.340 -0.001 0.000 0.288 215 L C 1.333 178.240 176.870 0.062 0.000 1.058 215 L CA -0.358 54.468 54.840 -0.023 0.000 0.809 215 L CB 0.920 42.863 42.059 -0.194 0.000 1.179 215 L HN 0.778 nan 8.230 nan 0.000 0.429 216 I N 0.133 120.764 120.570 0.101 0.000 2.703 216 I HA 0.125 4.295 4.170 -0.001 0.000 0.259 216 I C 0.328 176.566 176.117 0.201 0.000 1.151 216 I CA 0.783 62.164 61.300 0.134 0.000 1.470 216 I CB 0.199 38.239 38.000 0.067 0.000 1.112 216 I HN 0.547 nan 8.210 nan 0.000 0.437 217 N N 1.759 120.570 118.700 0.185 0.000 2.357 217 N HA 0.272 5.011 4.740 -0.001 0.000 0.284 217 N C -1.284 174.364 175.510 0.231 0.000 1.236 217 N CA -0.659 52.487 53.050 0.160 0.000 0.774 217 N CB 1.918 40.437 38.487 0.053 0.000 1.534 217 N HN 0.056 nan 8.380 nan 0.000 0.478 218 K N 1.265 121.773 120.400 0.181 0.000 2.448 218 K HA 0.355 4.675 4.320 -0.001 0.000 0.278 218 K C -0.321 176.284 176.600 0.008 0.000 1.009 218 K CA 0.144 56.508 56.287 0.129 0.000 0.995 218 K CB 0.094 32.601 32.500 0.012 0.000 0.917 218 K HN 0.586 nan 8.250 nan 0.000 0.481 219 I N -1.491 119.044 120.570 -0.059 0.000 3.174 219 I HA 0.410 4.580 4.170 -0.001 0.000 0.313 219 I C -0.653 175.406 176.117 -0.096 0.000 1.155 219 I CA -1.287 59.973 61.300 -0.066 0.000 0.977 219 I CB 1.711 39.680 38.000 -0.052 0.000 1.248 219 I HN 0.588 nan 8.210 nan 0.000 0.453 220 D N 1.686 122.049 120.400 -0.062 0.000 2.414 220 D HA 0.114 4.753 4.640 -0.001 0.000 0.242 220 D C 0.870 177.122 176.300 -0.080 0.000 1.129 220 D CA 0.137 54.101 54.000 -0.059 0.000 0.885 220 D CB 1.631 42.418 40.800 -0.022 0.000 1.198 220 D HN 0.756 nan 8.370 nan 0.000 0.437 221 I N 3.731 124.228 120.570 -0.122 0.000 2.614 221 I HA -0.238 3.932 4.170 -0.001 0.000 0.258 221 I C 1.494 177.584 176.117 -0.045 0.000 1.189 221 I CA 0.660 61.867 61.300 -0.155 0.000 1.462 221 I CB 0.028 37.786 38.000 -0.403 0.000 1.092 221 I HN 0.381 nan 8.210 nan 0.000 0.442 222 N N 0.064 118.754 118.700 -0.016 0.000 2.354 222 N HA -0.084 4.655 4.740 -0.001 0.000 0.179 222 N C 1.545 177.072 175.510 0.029 0.000 1.021 222 N CA 1.586 54.661 53.050 0.042 0.000 0.887 222 N CB -0.091 38.440 38.487 0.073 0.000 0.974 222 N HN 0.363 nan 8.380 nan 0.000 0.437 223 T N 1.482 116.045 114.554 0.014 0.000 2.942 223 T HA -0.006 4.344 4.350 -0.001 0.000 0.265 223 T C 2.012 176.727 174.700 0.025 0.000 1.062 223 T CA 0.199 62.308 62.100 0.015 0.000 1.139 223 T CB -0.034 68.836 68.868 0.004 0.000 0.883 223 T HN 0.056 nan 8.240 nan 0.000 0.468 224 L N 1.328 122.570 121.223 0.031 0.000 2.072 224 L HA 0.051 4.391 4.340 -0.001 0.000 0.205 224 L C 2.414 179.338 176.870 0.089 0.000 1.079 224 L CA 1.689 56.573 54.840 0.074 0.000 0.752 224 L CB -0.435 41.679 42.059 0.092 0.000 0.906 224 L HN 0.096 nan 8.230 nan 0.000 0.436 225 E N -0.497 119.739 120.200 0.062 0.000 2.085 225 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 225 E C 2.144 178.701 176.600 -0.072 0.000 0.994 225 E CA 1.642 57.994 56.400 -0.081 0.000 0.801 225 E CB -0.128 29.526 29.700 -0.077 0.000 0.743 225 E HN 0.562 nan 8.360 nan 0.000 0.453 226 S N 1.003 116.696 115.700 -0.013 0.000 2.355 226 S HA -0.142 4.327 4.470 -0.001 0.000 0.222 226 S C 1.847 176.465 174.600 0.031 0.000 1.031 226 S CA 0.975 59.177 58.200 0.004 0.000 0.993 226 S CB -0.188 63.022 63.200 0.017 0.000 0.859 226 S HN 0.283 nan 8.310 nan 0.000 0.453 227 E N 0.705 120.935 120.200 0.051 0.000 2.204 227 E HA -0.017 4.333 4.350 -0.001 0.000 0.194 227 E C 1.839 178.505 176.600 0.110 0.000 0.989 227 E CA 0.601 57.050 56.400 0.081 0.000 0.824 227 E CB -0.162 29.587 29.700 0.082 0.000 0.756 227 E HN 0.425 nan 8.360 nan 0.000 0.477 228 L N 0.235 121.522 121.223 0.106 0.000 2.209 228 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 228 L C 2.252 179.250 176.870 0.212 0.000 1.094 228 L CA 0.432 55.373 54.840 0.168 0.000 0.790 228 L CB -0.092 42.033 42.059 0.110 0.000 0.932 228 L HN 0.168 nan 8.230 nan 0.000 0.447 229 L N -0.250 121.034 121.223 0.103 0.000 2.201 229 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 229 L C 2.282 179.224 176.870 0.120 0.000 1.105 229 L CA 0.681 55.582 54.840 0.101 0.000 0.775 229 L CB -0.421 41.628 42.059 -0.016 0.000 0.913 229 L HN 0.356 nan 8.230 nan 0.000 0.440 230 N N -0.313 118.434 118.700 0.078 0.000 2.142 230 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 230 N C 1.837 177.347 175.510 -0.001 0.000 1.023 230 N CA 1.330 54.403 53.050 0.039 0.000 0.852 230 N CB -0.200 38.329 38.487 0.069 0.000 0.998 230 N HN 0.126 nan 8.380 nan 0.000 0.424 231 V N 0.582 120.503 119.914 0.012 0.000 2.515 231 V HA -0.137 3.982 4.120 -0.001 0.000 0.250 231 V C 1.769 177.774 176.094 -0.148 0.000 1.058 231 V CA 1.129 63.348 62.300 -0.134 0.000 1.064 231 V CB -0.678 30.950 31.823 -0.325 0.000 0.675 231 V HN 0.091 nan 8.190 nan 0.000 0.461 232 F N -0.704 119.303 119.950 0.096 0.000 2.502 232 F HA 0.024 4.550 4.527 -0.002 0.000 0.298 232 F C 2.268 178.114 175.800 0.076 0.000 1.111 232 F CA 1.007 59.103 58.000 0.160 0.000 1.445 232 F CB -0.493 38.667 39.000 0.267 0.000 1.081 232 F HN 0.088 nan 8.300 nan 0.000 0.558 233 M N -0.926 118.764 119.600 0.150 0.000 2.319 233 M HA -0.108 4.372 4.480 -0.001 0.000 0.265 233 M C 1.883 178.145 176.300 -0.064 0.000 1.068 233 M CA 1.485 56.804 55.300 0.033 0.000 1.118 233 M CB -0.309 32.267 32.600 -0.040 0.000 1.395 233 M HN 0.131 nan 8.290 nan 0.000 0.435 234 I N -0.629 119.858 120.570 -0.138 0.000 2.585 234 I HA -0.143 4.027 4.170 -0.001 0.000 0.254 234 I C 2.086 178.133 176.117 -0.117 0.000 1.129 234 I CA 0.665 61.834 61.300 -0.218 0.000 1.455 234 I CB -0.189 37.591 38.000 -0.367 0.000 1.111 234 I HN 0.146 nan 8.210 nan 0.000 0.433 235 I N 0.395 120.938 120.570 -0.044 0.000 2.202 235 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 235 I C 1.415 177.571 176.117 0.065 0.000 1.091 235 I CA 1.157 62.469 61.300 0.020 0.000 1.368 235 I CB -0.220 37.842 38.000 0.104 0.000 1.058 235 I HN 0.297 nan 8.210 nan 0.000 0.410 236 Q N 0.000 119.867 119.800 0.112 0.000 2.315 236 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 236 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 236 Q CB 0.000 28.808 28.738 0.117 0.000 1.108 236 Q HN 0.000 nan 8.270 nan 0.000 0.481