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 2no9_1_B DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWS NVQXXXXXXX DATA SEQUENCE XXXXXXXNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.272 176.300 -0.047 0.000 0.893 20 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 20 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 21 I N 3.401 123.939 120.570 -0.052 0.000 2.474 21 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 21 I C 0.148 176.188 176.117 -0.128 0.000 1.048 21 I CA -0.517 60.735 61.300 -0.081 0.000 1.383 21 I CB 0.821 38.782 38.000 -0.065 0.000 1.412 21 I HN -0.063 nan 8.210 nan 0.000 0.531 22 K N 6.287 126.576 120.400 -0.185 0.000 2.234 22 K HA 0.367 4.687 4.320 -0.000 0.000 0.282 22 K C -0.670 175.714 176.600 -0.360 0.000 1.039 22 K CA -0.495 55.648 56.287 -0.240 0.000 0.928 22 K CB 0.946 33.289 32.500 -0.261 0.000 1.039 22 K HN 0.450 nan 8.250 nan 0.000 0.470 23 K N 3.149 123.345 120.400 -0.340 0.000 2.339 23 K HA 0.425 4.745 4.320 -0.000 0.000 0.264 23 K C -0.404 175.936 176.600 -0.434 0.000 0.986 23 K CA -0.517 55.447 56.287 -0.538 0.000 0.866 23 K CB 1.129 33.371 32.500 -0.431 0.000 1.103 23 K HN 0.318 nan 8.250 nan 0.000 0.441 24 I N 2.643 122.897 120.570 -0.526 0.000 2.389 24 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 24 I C 0.333 176.441 176.117 -0.015 0.000 0.999 24 I CA -0.585 60.602 61.300 -0.187 0.000 1.129 24 I CB 1.408 39.328 38.000 -0.132 0.000 1.288 24 I HN 0.596 nan 8.210 nan 0.000 0.444 25 S N 7.372 123.165 115.700 0.156 0.000 2.525 25 S HA 0.634 5.104 4.470 -0.000 0.000 0.278 25 S C -0.432 174.341 174.600 0.287 0.000 1.234 25 S CA -0.720 57.660 58.200 0.300 0.000 1.058 25 S CB 1.300 64.752 63.200 0.420 0.000 0.983 25 S HN 0.356 nan 8.310 nan 0.000 0.495 26 I N 3.431 124.190 120.570 0.315 0.000 2.312 26 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 26 I C 0.241 176.529 176.117 0.285 0.000 1.008 26 I CA -0.297 61.162 61.300 0.265 0.000 1.226 26 I CB 0.688 38.839 38.000 0.252 0.000 1.371 26 I HN 0.736 nan 8.210 nan 0.000 0.468 27 E N 4.192 124.553 120.200 0.268 0.000 2.263 27 E HA 0.859 5.209 4.350 -0.000 0.000 0.264 27 E C -0.016 176.773 176.600 0.314 0.000 0.923 27 E CA -0.740 55.871 56.400 0.351 0.000 0.802 27 E CB 3.191 33.097 29.700 0.343 0.000 1.228 27 E HN 0.829 nan 8.360 nan 0.000 0.417 28 G N 1.157 110.098 108.800 0.234 0.000 2.336 28 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.300 28 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.300 28 G C -0.852 173.964 174.900 -0.140 0.000 1.375 28 G CA -0.946 44.144 45.100 -0.017 0.000 0.885 28 G HN 0.327 nan 8.290 nan 0.000 0.599 29 N N -0.724 117.883 118.700 -0.155 0.000 2.288 29 N HA 0.240 4.980 4.740 -0.000 0.000 0.237 29 N C 0.931 176.560 175.510 0.197 0.000 1.311 29 N CA -0.373 52.706 53.050 0.048 0.000 0.909 29 N CB 0.246 38.777 38.487 0.074 0.000 1.167 29 N HN 0.467 nan 8.380 nan 0.000 0.476 30 I N 1.453 122.196 120.570 0.289 0.000 2.662 30 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 30 I C 1.303 177.519 176.117 0.165 0.000 1.161 30 I CA 0.418 61.878 61.300 0.266 0.000 1.415 30 I CB -0.098 38.094 38.000 0.320 0.000 1.385 30 I HN 0.683 nan 8.210 nan 0.000 0.552 31 A N 4.590 127.492 122.820 0.136 0.000 3.021 31 A HA -0.265 4.055 4.320 -0.000 0.000 0.257 31 A C 1.829 179.448 177.584 0.058 0.000 1.277 31 A CA 0.927 53.015 52.037 0.086 0.000 1.012 31 A CB -1.887 17.152 19.000 0.065 0.000 1.147 31 A HN 1.064 nan 8.150 nan 0.000 0.861 32 A N -1.138 121.719 122.820 0.063 0.000 1.986 32 A HA 0.355 4.675 4.320 -0.000 0.000 0.220 32 A C 2.641 180.238 177.584 0.022 0.000 1.171 32 A CA 2.539 54.588 52.037 0.021 0.000 0.640 32 A CB -0.577 18.424 19.000 0.001 0.000 0.811 32 A HN 2.798 nan 8.150 nan 0.000 0.451 33 G N -2.032 106.807 108.800 0.064 0.000 2.148 33 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.120 33 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.120 33 G C 0.628 175.629 174.900 0.168 0.000 1.034 33 G CA 0.460 45.624 45.100 0.108 0.000 0.710 33 G HN 0.444 nan 8.290 nan 0.000 0.495 34 K N 0.635 121.125 120.400 0.149 0.000 2.001 34 K HA 0.001 4.321 4.320 -0.000 0.000 0.208 34 K C 2.584 179.304 176.600 0.199 0.000 1.048 34 K CA 1.661 58.058 56.287 0.183 0.000 0.932 34 K CB -0.233 32.370 32.500 0.172 0.000 0.715 34 K HN 0.270 nan 8.250 nan 0.000 0.437 35 S N 0.960 116.755 115.700 0.158 0.000 2.368 35 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 35 S C 2.111 176.800 174.600 0.149 0.000 1.030 35 S CA 1.837 60.116 58.200 0.131 0.000 0.999 35 S CB -0.569 62.688 63.200 0.096 0.000 0.844 35 S HN 0.327 nan 8.310 nan 0.000 0.459 36 T N 2.111 116.779 114.554 0.190 0.000 2.607 36 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 36 T C 1.461 176.330 174.700 0.282 0.000 1.049 36 T CA 1.653 63.897 62.100 0.239 0.000 1.162 36 T CB -0.587 68.469 68.868 0.312 0.000 0.863 36 T HN 0.412 nan 8.240 nan 0.000 0.424 37 F N 1.121 121.180 119.950 0.181 0.000 2.134 37 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 37 F C 2.363 178.183 175.800 0.033 0.000 1.097 37 F CA 0.598 58.694 58.000 0.160 0.000 1.264 37 F CB -0.637 38.401 39.000 0.062 0.000 1.001 37 F HN -0.068 nan 8.300 nan 0.000 0.479 38 V N 0.777 120.699 119.914 0.013 0.000 2.548 38 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 38 V C 1.956 177.971 176.094 -0.131 0.000 1.055 38 V CA 1.965 64.153 62.300 -0.186 0.000 1.065 38 V CB -0.611 31.178 31.823 -0.057 0.000 0.681 38 V HN 0.351 nan 8.190 nan 0.000 0.462 39 N N 0.123 118.812 118.700 -0.019 0.000 2.309 39 N HA -0.044 4.696 4.740 -0.000 0.000 0.182 39 N C 1.644 177.138 175.510 -0.027 0.000 1.018 39 N CA 1.456 54.507 53.050 0.002 0.000 0.876 39 N CB -0.224 38.284 38.487 0.035 0.000 0.972 39 N HN 0.464 nan 8.380 nan 0.000 0.434 40 I N 0.148 120.680 120.570 -0.064 0.000 2.163 40 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 40 I C 2.062 178.103 176.117 -0.126 0.000 1.081 40 I CA 0.656 61.908 61.300 -0.080 0.000 1.353 40 I CB -0.067 37.901 38.000 -0.054 0.000 1.054 40 I HN 0.049 nan 8.210 nan 0.000 0.407 41 L N 0.903 121.966 121.223 -0.267 0.000 2.201 41 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 41 L C 2.361 179.300 176.870 0.115 0.000 1.105 41 L CA 1.729 56.450 54.840 -0.199 0.000 0.775 41 L CB -0.658 41.056 42.059 -0.575 0.000 0.913 41 L HN 0.072 nan 8.230 nan 0.000 0.440 42 K N -0.839 119.606 120.400 0.075 0.000 2.152 42 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 42 K C 1.754 178.444 176.600 0.150 0.000 1.048 42 K CA 1.448 57.874 56.287 0.233 0.000 0.933 42 K CB 0.052 32.637 32.500 0.140 0.000 0.721 42 K HN 0.462 nan 8.250 nan 0.000 0.447 43 Q N 0.366 120.189 119.800 0.039 0.000 2.436 43 Q HA -0.052 4.288 4.340 -0.000 0.000 0.209 43 Q C 1.999 177.939 176.000 -0.102 0.000 0.965 43 Q CA 0.548 56.337 55.803 -0.022 0.000 0.910 43 Q CB -0.016 28.705 28.738 -0.028 0.000 0.980 43 Q HN 0.422 nan 8.270 nan 0.000 0.491 44 L N -0.232 120.888 121.223 -0.172 0.000 2.141 44 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 44 L C 1.256 177.817 176.870 -0.514 0.000 1.094 44 L CA 1.033 55.666 54.840 -0.345 0.000 0.763 44 L CB -0.490 41.303 42.059 -0.445 0.000 0.908 44 L HN 0.066 nan 8.230 nan 0.000 0.437 45 S N -0.599 114.729 115.700 -0.621 0.000 2.547 45 S HA 0.392 4.862 4.470 -0.000 0.000 0.281 45 S C 0.560 175.023 174.600 -0.228 0.000 1.118 45 S CA -0.591 57.269 58.200 -0.566 0.000 0.947 45 S CB 1.686 64.233 63.200 -1.089 0.000 1.053 45 S HN -0.044 nan 8.310 nan 0.000 0.482 46 E N 0.893 121.011 120.200 -0.136 0.000 2.209 46 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 46 E C 0.424 177.040 176.600 0.026 0.000 0.993 46 E CA 1.452 57.830 56.400 -0.037 0.000 0.819 46 E CB 0.184 29.862 29.700 -0.036 0.000 0.745 46 E HN 0.709 nan 8.360 nan 0.000 0.477 47 D N -1.216 119.197 120.400 0.020 0.000 2.347 47 D HA -0.067 4.573 4.640 -0.000 0.000 0.215 47 D C -0.495 176.020 176.300 0.359 0.000 0.976 47 D CA 0.461 54.550 54.000 0.148 0.000 0.884 47 D CB 0.058 40.950 40.800 0.152 0.000 0.915 47 D HN 0.166 nan 8.370 nan 0.000 0.526 48 W N 1.665 122.990 121.300 0.040 0.000 2.429 48 W HA 0.455 5.115 4.660 -0.000 0.000 0.314 48 W C 0.497 177.085 176.519 0.115 0.000 1.062 48 W CA -0.796 56.604 57.345 0.091 0.000 1.211 48 W CB 0.913 30.503 29.460 0.217 0.000 1.305 48 W HN -0.334 nan 8.180 nan 0.000 0.476 49 E N 1.282 121.660 120.200 0.296 0.000 2.393 49 E HA 0.600 4.950 4.350 -0.000 0.000 0.273 49 E C -1.291 175.472 176.600 0.272 0.000 0.918 49 E CA -1.078 55.465 56.400 0.238 0.000 0.773 49 E CB 2.986 32.775 29.700 0.147 0.000 1.275 49 E HN 0.052 nan 8.360 nan 0.000 0.451 50 V N 0.971 121.031 119.914 0.243 0.000 2.628 50 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 50 V C -0.276 175.944 176.094 0.210 0.000 1.045 50 V CA -0.894 61.562 62.300 0.260 0.000 0.905 50 V CB 2.015 33.964 31.823 0.210 0.000 0.997 50 V HN 0.396 nan 8.190 nan 0.000 0.436 51 V N 6.058 126.131 119.914 0.265 0.000 2.311 51 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 51 V C -2.339 173.839 176.094 0.140 0.000 1.022 51 V CA -1.727 60.689 62.300 0.193 0.000 0.830 51 V CB 1.266 33.225 31.823 0.227 0.000 1.012 51 V HN 0.754 nan 8.190 nan 0.000 0.452 52 P HA 0.205 nan 4.420 nan 0.000 0.277 52 P C -0.250 177.027 177.300 -0.037 0.000 1.240 52 P CA -0.496 62.622 63.100 0.030 0.000 0.798 52 P CB 0.727 32.425 31.700 -0.002 0.000 0.979 53 E N 3.034 123.201 120.200 -0.055 0.000 2.366 53 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 53 E C -1.685 174.681 176.600 -0.390 0.000 1.015 53 E CA -1.599 54.703 56.400 -0.164 0.000 0.906 53 E CB 0.058 29.698 29.700 -0.101 0.000 0.979 53 E HN 0.259 nan 8.360 nan 0.000 0.443 54 P HA -0.025 nan 4.420 nan 0.000 0.237 54 P C 0.797 177.427 177.300 -1.117 0.000 1.723 54 P CA -0.011 62.717 63.100 -0.619 0.000 0.882 54 P CB -0.208 31.232 31.700 -0.434 0.000 1.810 55 V N -1.975 117.320 119.914 -1.032 0.000 2.594 55 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 55 V C 2.016 177.906 176.094 -0.340 0.000 1.069 55 V CA 1.947 63.718 62.300 -0.882 0.000 1.082 55 V CB -1.595 30.001 31.823 -0.378 0.000 0.680 55 V HN 0.206 nan 8.190 nan 0.000 0.469 56 A N 0.527 123.194 122.820 -0.254 0.000 1.969 56 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 56 A C 2.401 179.972 177.584 -0.021 0.000 1.169 56 A CA 1.508 53.492 52.037 -0.089 0.000 0.635 56 A CB -0.525 18.430 19.000 -0.074 0.000 0.810 56 A HN 0.561 nan 8.150 nan 0.000 0.445 57 R N -1.397 119.062 120.500 -0.068 0.000 2.148 57 R HA -0.124 4.216 4.340 -0.000 0.000 0.223 57 R C 1.697 178.228 176.300 0.385 0.000 1.088 57 R CA 1.130 57.296 56.100 0.110 0.000 0.985 57 R CB -0.211 30.122 30.300 0.055 0.000 0.880 57 R HN 0.744 nan 8.270 nan 0.000 0.451 58 W N 0.470 121.880 121.300 0.183 0.000 2.476 58 W HA 0.140 4.800 4.660 -0.000 0.000 0.281 58 W C 2.421 179.050 176.519 0.184 0.000 1.230 58 W CA 0.644 58.151 57.345 0.270 0.000 1.287 58 W CB -0.918 28.713 29.460 0.285 0.000 1.108 58 W HN 0.153 nan 8.180 nan 0.000 0.567 59 S N -0.291 115.614 115.700 0.342 0.000 2.527 59 S HA -0.014 4.456 4.470 -0.000 0.000 0.222 59 S C 0.759 175.429 174.600 0.116 0.000 0.985 59 S CA 0.790 59.108 58.200 0.196 0.000 0.921 59 S CB -0.288 62.994 63.200 0.138 0.000 0.772 59 S HN 0.064 nan 8.310 nan 0.000 0.529 60 N N 0.764 119.536 118.700 0.120 0.000 2.621 60 N HA 0.286 5.026 4.740 -0.000 0.000 0.271 60 N C -1.648 173.902 175.510 0.068 0.000 1.181 60 N CA -0.343 52.745 53.050 0.063 0.000 0.805 60 N CB 1.220 39.734 38.487 0.045 0.000 1.351 60 N HN -0.113 nan 8.380 nan 0.000 0.539 61 V N 3.864 123.787 119.914 0.015 0.000 2.427 61 V HA 0.350 4.470 4.120 -0.000 0.000 0.268 61 V C 0.351 176.431 176.094 -0.023 0.000 1.046 61 V CA 0.164 62.444 62.300 -0.034 0.000 0.970 61 V CB 0.567 32.272 31.823 -0.197 0.000 1.001 61 V HN 0.575 nan 8.190 nan 0.000 0.476 78 G N -0.498 108.294 108.800 -0.014 0.000 2.510 78 G HA2 0.590 4.550 3.960 -0.000 0.000 0.280 78 G HA3 0.590 4.550 3.960 -0.000 0.000 0.280 78 G C 0.388 175.261 174.900 -0.046 0.000 1.386 78 G CA -0.167 44.914 45.100 -0.031 0.000 1.047 78 G HN 0.485 nan 8.290 nan 0.000 0.527 79 G N -0.976 107.776 108.800 -0.080 0.000 2.569 79 G HA2 0.318 4.278 3.960 -0.000 0.000 0.249 79 G HA3 0.318 4.278 3.960 -0.000 0.000 0.249 79 G C -0.117 174.731 174.900 -0.087 0.000 1.216 79 G CA -0.423 44.609 45.100 -0.113 0.000 0.845 79 G HN 0.497 nan 8.290 nan 0.000 0.568 80 N N 1.192 119.836 118.700 -0.095 0.000 2.699 80 N HA 0.103 4.843 4.740 -0.000 0.000 0.232 80 N C 0.860 176.316 175.510 -0.089 0.000 1.027 80 N CA -0.512 52.514 53.050 -0.040 0.000 0.920 80 N CB 1.464 39.939 38.487 -0.020 0.000 1.148 80 N HN 0.154 nan 8.380 nan 0.000 0.509 81 V N 4.484 124.366 119.914 -0.053 0.000 2.719 81 V HA -0.077 4.043 4.120 -0.000 0.000 0.252 81 V C 1.970 178.070 176.094 0.010 0.000 1.065 81 V CA 0.948 63.194 62.300 -0.089 0.000 1.086 81 V CB -0.327 31.459 31.823 -0.062 0.000 0.700 81 V HN 0.586 nan 8.190 nan 0.000 0.467 82 L N 0.525 121.812 121.223 0.107 0.000 1.989 82 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 82 L C 2.518 179.274 176.870 -0.190 0.000 1.071 82 L CA 2.878 57.652 54.840 -0.111 0.000 0.749 82 L CB -0.876 41.299 42.059 0.194 0.000 0.890 82 L HN 0.531 nan 8.230 nan 0.000 0.431 83 Q N -1.002 118.792 119.800 -0.010 0.000 2.096 83 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 83 Q C 2.196 178.168 176.000 -0.046 0.000 0.982 83 Q CA 2.414 58.233 55.803 0.027 0.000 0.850 83 Q CB -0.227 28.520 28.738 0.015 0.000 0.901 83 Q HN 0.580 nan 8.270 nan 0.000 0.422 84 M N -0.153 119.354 119.600 -0.154 0.000 2.149 84 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 84 M C 2.333 178.622 176.300 -0.018 0.000 1.064 84 M CA 1.520 56.690 55.300 -0.217 0.000 1.102 84 M CB -0.273 31.886 32.600 -0.735 0.000 1.369 84 M HN 0.401 nan 8.290 nan 0.000 0.408 85 M N -0.867 118.660 119.600 -0.122 0.000 2.254 85 M HA -0.183 4.297 4.480 -0.000 0.000 0.265 85 M C 1.583 177.787 176.300 -0.161 0.000 1.066 85 M CA 1.886 57.094 55.300 -0.153 0.000 1.123 85 M CB -0.316 31.968 32.600 -0.527 0.000 1.388 85 M HN 0.294 nan 8.290 nan 0.000 0.425 86 Y N 0.548 120.762 120.300 -0.144 0.000 2.314 86 Y HA -0.105 4.445 4.550 -0.000 0.000 0.294 86 Y C 2.227 178.080 175.900 -0.079 0.000 1.119 86 Y CA 1.016 59.029 58.100 -0.146 0.000 1.179 86 Y CB 0.123 38.479 38.460 -0.173 0.000 1.025 86 Y HN 0.337 nan 8.280 nan 0.000 0.541 87 E N 0.226 120.497 120.200 0.118 0.000 2.112 87 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 87 E C 0.262 176.922 176.600 0.100 0.000 0.979 87 E CA 0.810 57.260 56.400 0.083 0.000 0.814 87 E CB 0.140 29.878 29.700 0.063 0.000 0.762 87 E HN 0.245 nan 8.360 nan 0.000 0.460 88 K N 0.783 121.275 120.400 0.153 0.000 2.954 88 K HA 0.157 4.476 4.320 -0.000 0.000 0.171 88 K C -2.259 174.434 176.600 0.155 0.000 1.079 88 K CA -1.121 55.271 56.287 0.175 0.000 0.908 88 K CB 1.624 34.301 32.500 0.294 0.000 1.142 88 K HN -0.054 nan 8.250 nan 0.000 0.613 89 P HA -0.164 nan 4.420 nan 0.000 0.218 89 P C 0.561 177.887 177.300 0.042 0.000 1.149 89 P CA 1.181 64.322 63.100 0.068 0.000 0.817 89 P CB 0.397 32.130 31.700 0.054 0.000 0.785 90 E N -0.573 119.634 120.200 0.012 0.000 2.274 90 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 90 E C 2.186 178.735 176.600 -0.086 0.000 0.996 90 E CA 0.534 56.920 56.400 -0.023 0.000 0.840 90 E CB -0.100 29.585 29.700 -0.026 0.000 0.772 90 E HN 0.068 nan 8.360 nan 0.000 0.491 91 R N -0.324 120.088 120.500 -0.147 0.000 2.105 91 R HA -0.025 4.315 4.340 -0.000 0.000 0.214 91 R C 0.935 176.876 176.300 -0.598 0.000 1.091 91 R CA 1.081 56.931 56.100 -0.417 0.000 1.007 91 R CB -0.185 29.792 30.300 -0.539 0.000 0.912 91 R HN 0.136 nan 8.270 nan 0.000 0.450 92 W N -0.530 120.790 121.300 0.034 0.000 2.998 92 W HA 0.364 5.024 4.660 -0.000 0.000 0.336 92 W C 1.814 178.374 176.519 0.069 0.000 1.112 92 W CA -0.227 57.145 57.345 0.044 0.000 1.682 92 W CB 0.506 29.971 29.460 0.008 0.000 1.065 92 W HN -0.032 nan 8.180 nan 0.000 0.570 93 S N 0.956 116.782 115.700 0.210 0.000 2.353 93 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 93 S C 1.558 176.274 174.600 0.193 0.000 1.035 93 S CA 1.673 59.977 58.200 0.174 0.000 1.025 93 S CB -0.671 62.591 63.200 0.103 0.000 0.902 93 S HN 0.377 nan 8.310 nan 0.000 0.440 94 F N 2.438 122.418 119.950 0.049 0.000 2.095 94 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 94 F C 2.395 178.218 175.800 0.037 0.000 1.104 94 F CA 1.785 59.803 58.000 0.029 0.000 1.232 94 F CB -0.915 38.096 39.000 0.019 0.000 0.987 94 F HN 0.111 nan 8.300 nan 0.000 0.475 95 T N 0.904 115.622 114.554 0.275 0.000 2.708 95 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 95 T C 1.639 176.356 174.700 0.028 0.000 1.037 95 T CA 1.681 63.891 62.100 0.184 0.000 1.146 95 T CB -0.861 68.297 68.868 0.484 0.000 0.865 95 T HN 0.409 nan 8.240 nan 0.000 0.435 96 F N 2.183 122.125 119.950 -0.014 0.000 2.095 96 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 96 F C 2.533 178.175 175.800 -0.264 0.000 1.104 96 F CA 1.384 59.294 58.000 -0.149 0.000 1.232 96 F CB -0.382 38.508 39.000 -0.183 0.000 0.987 96 F HN -0.020 nan 8.300 nan 0.000 0.475 97 Q N 0.126 119.756 119.800 -0.284 0.000 2.084 97 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 97 Q C 2.417 178.187 176.000 -0.382 0.000 0.978 97 Q CA 2.388 57.970 55.803 -0.368 0.000 0.844 97 Q CB -1.291 27.270 28.738 -0.295 0.000 0.898 97 Q HN 0.648 nan 8.270 nan 0.000 0.426 98 T N -1.988 112.226 114.554 -0.567 0.000 2.737 98 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 98 T C 1.865 176.313 174.700 -0.419 0.000 1.038 98 T CA 1.186 62.791 62.100 -0.825 0.000 1.144 98 T CB -0.752 67.371 68.868 -1.241 0.000 0.866 98 T HN 0.191 nan 8.240 nan 0.000 0.434 99 Y N 2.685 122.709 120.300 -0.461 0.000 2.224 99 Y HA 0.098 4.648 4.550 -0.000 0.000 0.289 99 Y C 2.777 178.455 175.900 -0.370 0.000 1.146 99 Y CA 0.643 58.546 58.100 -0.328 0.000 1.182 99 Y CB -1.037 37.236 38.460 -0.311 0.000 0.983 99 Y HN 0.323 nan 8.280 nan 0.000 0.524 100 A N -0.930 121.410 122.820 -0.799 0.000 1.865 100 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 100 A C 2.543 179.960 177.584 -0.278 0.000 1.191 100 A CA 1.839 53.330 52.037 -0.910 0.000 0.623 100 A CB -1.754 16.367 19.000 -1.464 0.000 0.826 100 A HN 0.660 nan 8.150 nan 0.000 0.444 101 C N -1.067 118.152 119.300 -0.134 0.000 2.446 101 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 101 C C 2.572 177.611 174.990 0.080 0.000 1.275 101 C CA 1.127 60.202 59.018 0.095 0.000 1.727 101 C CB -1.495 26.468 27.740 0.372 0.000 2.010 101 C HN 0.639 nan 8.230 nan 0.000 0.486 102 L N 1.992 123.290 121.223 0.124 0.000 2.046 102 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 102 L C 2.732 179.539 176.870 -0.105 0.000 1.077 102 L CA 2.980 57.855 54.840 0.059 0.000 0.747 102 L CB -0.729 41.410 42.059 0.134 0.000 0.896 102 L HN 0.527 nan 8.230 nan 0.000 0.432 103 S N -0.748 114.826 115.700 -0.209 0.000 2.402 103 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 103 S C 2.186 176.716 174.600 -0.117 0.000 1.021 103 S CA 1.059 59.135 58.200 -0.208 0.000 0.974 103 S CB -0.702 62.332 63.200 -0.276 0.000 0.800 103 S HN 0.602 nan 8.310 nan 0.000 0.484 104 R N 1.179 121.638 120.500 -0.067 0.000 2.062 104 R HA 0.071 4.411 4.340 -0.000 0.000 0.231 104 R C 2.305 178.500 176.300 -0.174 0.000 1.136 104 R CA 1.633 57.678 56.100 -0.091 0.000 0.948 104 R CB -0.476 29.806 30.300 -0.031 0.000 0.845 104 R HN 0.483 nan 8.270 nan 0.000 0.430 105 I N 0.684 121.152 120.570 -0.170 0.000 2.226 105 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 105 I C 2.872 178.874 176.117 -0.191 0.000 1.100 105 I CA 1.326 62.502 61.300 -0.207 0.000 1.374 105 I CB -0.407 37.469 38.000 -0.207 0.000 1.057 105 I HN 0.295 nan 8.210 nan 0.000 0.413 106 R N 1.416 121.814 120.500 -0.171 0.000 2.080 106 R HA -0.231 4.109 4.340 -0.000 0.000 0.236 106 R C 2.351 178.575 176.300 -0.128 0.000 1.137 106 R CA 2.028 58.038 56.100 -0.150 0.000 0.943 106 R CB -0.353 29.870 30.300 -0.129 0.000 0.846 106 R HN 0.356 nan 8.270 nan 0.000 0.431 107 A N 0.810 123.551 122.820 -0.131 0.000 1.902 107 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 107 A C 2.107 179.614 177.584 -0.129 0.000 1.181 107 A CA 1.437 53.406 52.037 -0.112 0.000 0.623 107 A CB -0.434 18.500 19.000 -0.111 0.000 0.818 107 A HN 0.552 nan 8.150 nan 0.000 0.443 108 Q N -0.540 119.122 119.800 -0.230 0.000 2.119 108 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 108 Q C 2.038 177.961 176.000 -0.129 0.000 0.972 108 Q CA 1.276 56.882 55.803 -0.329 0.000 0.847 108 Q CB -0.285 28.001 28.738 -0.754 0.000 0.903 108 Q HN 0.656 nan 8.270 nan 0.000 0.433 109 L N 0.014 121.168 121.223 -0.115 0.000 2.156 109 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 109 L C 2.416 179.271 176.870 -0.026 0.000 1.095 109 L CA 0.736 55.544 54.840 -0.053 0.000 0.770 109 L CB -0.402 41.617 42.059 -0.067 0.000 0.914 109 L HN 0.203 nan 8.230 nan 0.000 0.439 110 A N -0.152 122.645 122.820 -0.038 0.000 1.930 110 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 110 A C 2.504 180.092 177.584 0.008 0.000 1.175 110 A CA 1.696 53.722 52.037 -0.018 0.000 0.627 110 A CB -0.541 18.442 19.000 -0.027 0.000 0.815 110 A HN 0.499 nan 8.150 nan 0.000 0.443 111 S N -0.263 115.452 115.700 0.025 0.000 2.406 111 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 111 S C 1.871 176.513 174.600 0.070 0.000 1.020 111 S CA 1.108 59.344 58.200 0.060 0.000 0.965 111 S CB -0.555 62.708 63.200 0.105 0.000 0.798 111 S HN 0.433 nan 8.310 nan 0.000 0.488 112 L N 1.237 122.505 121.223 0.075 0.000 2.093 112 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 112 L C 2.069 178.961 176.870 0.035 0.000 1.085 112 L CA 1.247 56.127 54.840 0.067 0.000 0.755 112 L CB -0.601 41.503 42.059 0.075 0.000 0.904 112 L HN 0.336 nan 8.230 nan 0.000 0.435 113 N N -0.318 118.397 118.700 0.025 0.000 2.354 113 N HA -0.003 4.737 4.740 -0.000 0.000 0.179 113 N C 0.698 176.216 175.510 0.014 0.000 1.021 113 N CA 0.919 53.977 53.050 0.015 0.000 0.887 113 N CB 0.303 38.794 38.487 0.008 0.000 0.974 113 N HN 0.237 nan 8.380 nan 0.000 0.437 114 G N -0.182 108.628 108.800 0.018 0.000 2.919 114 G HA2 0.505 4.465 3.960 -0.000 0.000 0.303 114 G HA3 0.505 4.465 3.960 -0.000 0.000 0.303 114 G C -0.846 174.068 174.900 0.023 0.000 1.611 114 G CA -0.362 44.748 45.100 0.017 0.000 0.876 114 G HN -0.041 nan 8.290 nan 0.000 0.481 115 K N 1.403 121.818 120.400 0.026 0.000 2.768 115 K HA 0.343 4.663 4.320 -0.000 0.000 0.283 115 K C 0.307 176.926 176.600 0.032 0.000 1.078 115 K CA -0.776 55.531 56.287 0.032 0.000 0.920 115 K CB 1.184 33.710 32.500 0.043 0.000 1.390 115 K HN 0.467 nan 8.250 nan 0.000 0.389 116 L N 0.502 121.746 121.223 0.034 0.000 6.599 116 L HA -0.472 3.868 4.340 -0.000 0.000 0.053 116 L C 1.528 178.411 176.870 0.022 0.000 2.154 116 L CA 1.975 56.834 54.840 0.033 0.000 1.573 116 L CB -1.884 40.196 42.059 0.035 0.000 2.834 116 L HN 0.989 nan 8.230 nan 0.000 1.072 117 K N -1.664 118.746 120.400 0.017 0.000 3.536 117 K HA -0.339 3.981 4.320 -0.000 0.000 0.286 117 K C 0.732 177.336 176.600 0.008 0.000 0.958 117 K CA 3.644 59.936 56.287 0.009 0.000 1.166 117 K CB -3.127 29.378 32.500 0.007 0.000 1.492 117 K HN 1.675 nan 8.250 nan 0.000 0.428 118 D N 0.329 120.735 120.400 0.010 0.000 2.896 118 D HA 0.686 5.326 4.640 -0.000 0.000 0.240 118 D C 0.232 176.538 176.300 0.011 0.000 1.193 118 D CA 0.816 54.821 54.000 0.008 0.000 0.983 118 D CB -0.437 40.367 40.800 0.007 0.000 1.074 118 D HN 1.799 nan 8.370 nan 0.000 0.496 119 A N -0.057 122.771 122.820 0.013 0.000 2.488 119 A HA 0.613 4.933 4.320 -0.000 0.000 0.298 119 A C 0.876 178.470 177.584 0.017 0.000 1.044 119 A CA -0.241 51.807 52.037 0.018 0.000 0.693 119 A CB 1.715 20.734 19.000 0.031 0.000 1.272 119 A HN 0.198 nan 8.150 nan 0.000 0.402 120 E N 1.552 121.762 120.200 0.015 0.000 2.007 120 E HA -0.073 4.277 4.350 -0.000 0.000 0.203 120 E C 0.982 177.595 176.600 0.022 0.000 1.020 120 E CA 2.736 59.144 56.400 0.014 0.000 0.845 120 E CB -0.019 29.686 29.700 0.009 0.000 0.779 120 E HN 0.892 nan 8.360 nan 0.000 0.466 121 K N 1.215 121.641 120.400 0.042 0.000 2.562 121 K HA 0.349 4.669 4.320 -0.000 0.000 0.206 121 K C -2.670 173.982 176.600 0.088 0.000 1.033 121 K CA -1.473 54.847 56.287 0.055 0.000 1.029 121 K CB 0.552 33.094 32.500 0.070 0.000 1.393 121 K HN 0.253 nan 8.250 nan 0.000 0.539 122 P HA 0.242 nan 4.420 nan 0.000 0.271 122 P C -0.445 176.827 177.300 -0.047 0.000 1.226 122 P CA -0.109 63.014 63.100 0.039 0.000 0.765 122 P CB 1.210 32.913 31.700 0.006 0.000 0.835 123 V N 4.941 124.806 119.914 -0.082 0.000 2.540 123 V HA 0.296 4.416 4.120 -0.000 0.000 0.302 123 V C 0.031 175.843 176.094 -0.470 0.000 1.035 123 V CA -0.801 61.239 62.300 -0.433 0.000 0.873 123 V CB 1.886 33.187 31.823 -0.870 0.000 0.992 123 V HN 0.353 nan 8.190 nan 0.000 0.428 124 L N 5.196 126.097 121.223 -0.535 0.000 2.287 124 L HA 0.616 4.956 4.340 -0.000 0.000 0.287 124 L C -0.808 175.647 176.870 -0.692 0.000 1.022 124 L CA -0.131 54.445 54.840 -0.439 0.000 0.814 124 L CB 0.901 42.795 42.059 -0.274 0.000 1.217 124 L HN 0.464 nan 8.230 nan 0.000 0.420 125 F N 4.921 124.768 119.950 -0.173 0.000 2.405 125 F HA 0.409 4.936 4.527 0.000 0.000 0.355 125 F C 0.069 175.929 175.800 0.100 0.000 1.121 125 F CA -0.253 57.675 58.000 -0.121 0.000 1.112 125 F CB 0.589 39.565 39.000 -0.041 0.000 1.126 125 F HN 0.255 nan 8.300 nan 0.000 0.481 126 F N 2.190 122.266 119.950 0.209 0.000 2.411 126 F HA 0.233 4.760 4.527 -0.000 0.000 0.350 126 F C 0.620 176.539 175.800 0.198 0.000 1.114 126 F CA -1.088 57.013 58.000 0.167 0.000 1.135 126 F CB 0.777 39.862 39.000 0.141 0.000 1.120 126 F HN 0.426 nan 8.300 nan 0.000 0.495 127 E N 5.877 126.286 120.200 0.349 0.000 2.081 127 E HA 0.151 4.501 4.350 -0.000 0.000 0.270 127 E C -0.156 176.609 176.600 0.276 0.000 1.180 127 E CA -0.030 56.529 56.400 0.266 0.000 0.926 127 E CB 0.326 30.130 29.700 0.174 0.000 1.035 127 E HN 0.583 nan 8.360 nan 0.000 0.418 128 R N 0.341 121.045 120.500 0.341 0.000 3.917 128 R HA -0.176 4.164 4.340 -0.000 0.000 0.464 128 R C -0.431 176.081 176.300 0.354 0.000 0.241 128 R CA 0.913 57.242 56.100 0.383 0.000 1.459 128 R CB -1.155 29.366 30.300 0.370 0.000 1.084 128 R HN 0.726 nan 8.270 nan 0.000 0.525 129 S N -1.606 114.301 115.700 0.344 0.000 2.720 129 S HA 0.510 4.980 4.470 -0.000 0.000 0.287 129 S C 0.777 175.411 174.600 0.056 0.000 1.168 129 S CA -0.459 57.869 58.200 0.213 0.000 0.832 129 S CB 1.758 65.196 63.200 0.396 0.000 1.166 129 S HN 0.968 nan 8.310 nan 0.000 0.493 130 V N -1.183 118.591 119.914 -0.233 0.000 3.141 130 V HA 0.030 4.150 4.120 -0.000 0.000 0.265 130 V C 1.450 177.524 176.094 -0.032 0.000 1.126 130 V CA 1.069 63.267 62.300 -0.170 0.000 1.141 130 V CB -1.873 29.732 31.823 -0.365 0.000 0.743 130 V HN 0.836 nan 8.190 nan 0.000 0.492 131 Y N 2.192 122.623 120.300 0.219 0.000 2.365 131 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 131 Y C 2.964 178.857 175.900 -0.012 0.000 1.119 131 Y CA 1.004 59.187 58.100 0.138 0.000 1.203 131 Y CB -0.439 38.062 38.460 0.067 0.000 1.026 131 Y HN 0.390 nan 8.280 nan 0.000 0.549 132 S N -0.411 115.413 115.700 0.207 0.000 2.387 132 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 132 S C 1.424 176.243 174.600 0.365 0.000 1.026 132 S CA 1.095 59.418 58.200 0.205 0.000 0.972 132 S CB -0.413 63.112 63.200 0.543 0.000 0.814 132 S HN 0.307 nan 8.310 nan 0.000 0.477 133 D N 1.961 122.573 120.400 0.353 0.000 2.126 133 D HA -0.168 4.471 4.640 -0.000 0.000 0.190 133 D C 2.098 178.560 176.300 0.270 0.000 1.001 133 D CA 1.629 55.831 54.000 0.337 0.000 0.841 133 D CB -0.271 40.710 40.800 0.302 0.000 0.949 133 D HN 0.530 nan 8.370 nan 0.000 0.446 134 R N -0.984 119.596 120.500 0.133 0.000 2.057 134 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 134 R C 2.152 178.343 176.300 -0.181 0.000 1.136 134 R CA 0.797 56.849 56.100 -0.080 0.000 0.968 134 R CB -0.243 29.643 30.300 -0.690 0.000 0.863 134 R HN 0.216 nan 8.270 nan 0.000 0.433 135 Y N -0.227 120.061 120.300 -0.020 0.000 2.523 135 Y HA 0.091 4.641 4.550 -0.000 0.000 0.279 135 Y C 1.641 177.405 175.900 -0.227 0.000 1.139 135 Y CA -0.150 57.874 58.100 -0.127 0.000 1.296 135 Y CB 0.518 38.779 38.460 -0.331 0.000 1.045 135 Y HN 0.098 nan 8.280 nan 0.000 0.538 136 I N -2.152 118.333 120.570 -0.141 0.000 3.341 136 I HA -0.043 4.127 4.170 -0.000 0.000 0.243 136 I C 1.605 177.507 176.117 -0.358 0.000 1.094 136 I CA 0.734 61.815 61.300 -0.366 0.000 1.507 136 I CB -1.298 36.285 38.000 -0.694 0.000 1.441 136 I HN 0.041 nan 8.210 nan 0.000 0.465 137 F N 1.959 121.896 119.950 -0.020 0.000 2.098 137 F HA -0.010 4.517 4.527 -0.000 0.000 0.294 137 F C 2.758 178.514 175.800 -0.072 0.000 1.107 137 F CA 1.583 59.581 58.000 -0.003 0.000 1.234 137 F CB -0.997 38.051 39.000 0.081 0.000 1.002 137 F HN 0.020 nan 8.300 nan 0.000 0.472 138 A N -0.931 121.925 122.820 0.060 0.000 1.898 138 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 138 A C 2.320 179.744 177.584 -0.267 0.000 1.181 138 A CA 1.803 53.751 52.037 -0.148 0.000 0.620 138 A CB -1.245 17.514 19.000 -0.402 0.000 0.819 138 A HN 0.316 nan 8.150 nan 0.000 0.442 139 S N -0.084 115.481 115.700 -0.225 0.000 2.387 139 S HA -0.221 4.249 4.470 -0.000 0.000 0.230 139 S C 2.049 176.469 174.600 -0.301 0.000 1.035 139 S CA 1.693 59.669 58.200 -0.374 0.000 1.014 139 S CB -0.602 62.555 63.200 -0.072 0.000 0.836 139 S HN 0.739 nan 8.310 nan 0.000 0.466 140 N N 0.255 118.833 118.700 -0.203 0.000 2.270 140 N HA -0.002 4.738 4.740 -0.000 0.000 0.181 140 N C 1.810 177.230 175.510 -0.151 0.000 1.016 140 N CA 0.950 53.894 53.050 -0.177 0.000 0.870 140 N CB -0.120 38.251 38.487 -0.194 0.000 0.979 140 N HN 0.416 nan 8.380 nan 0.000 0.431 141 L N 0.039 121.192 121.223 -0.117 0.000 2.093 141 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 141 L C 2.453 179.239 176.870 -0.139 0.000 1.085 141 L CA 0.982 55.777 54.840 -0.075 0.000 0.755 141 L CB -0.676 41.370 42.059 -0.021 0.000 0.904 141 L HN 0.240 nan 8.230 nan 0.000 0.435 142 Y N 1.409 121.451 120.300 -0.430 0.000 2.133 142 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 142 Y C 2.389 178.067 175.900 -0.370 0.000 1.134 142 Y CA 1.611 59.381 58.100 -0.551 0.000 1.133 142 Y CB -0.338 37.348 38.460 -1.291 0.000 0.987 142 Y HN 0.157 nan 8.280 nan 0.000 0.502 143 E N -0.463 119.401 120.200 -0.560 0.000 2.267 143 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 143 E C 1.946 178.357 176.600 -0.315 0.000 0.998 143 E CA 1.352 57.469 56.400 -0.472 0.000 0.830 143 E CB -0.155 29.389 29.700 -0.261 0.000 0.751 143 E HN 0.371 nan 8.360 nan 0.000 0.491 144 S N -0.024 115.539 115.700 -0.228 0.000 2.593 144 S HA -0.010 4.460 4.470 -0.000 0.000 0.217 144 S C 0.154 174.680 174.600 -0.124 0.000 0.966 144 S CA 0.149 58.272 58.200 -0.129 0.000 0.914 144 S CB 0.089 63.259 63.200 -0.051 0.000 0.776 144 S HN 0.275 nan 8.310 nan 0.000 0.523 145 E N -0.165 119.920 120.200 -0.192 0.000 3.413 145 E HA -0.172 4.178 4.350 -0.000 0.000 0.300 145 E C 0.612 177.176 176.600 -0.060 0.000 0.891 145 E CA 0.657 56.976 56.400 -0.135 0.000 1.050 145 E CB -1.979 27.659 29.700 -0.104 0.000 1.534 145 E HN 0.399 nan 8.360 nan 0.000 0.436 146 S N -0.579 115.096 115.700 -0.042 0.000 2.461 146 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 146 S C 0.811 175.426 174.600 0.024 0.000 1.005 146 S CA 0.621 58.821 58.200 -0.001 0.000 0.942 146 S CB 0.189 63.402 63.200 0.021 0.000 0.776 146 S HN 0.216 nan 8.310 nan 0.000 0.514 147 M N 2.565 122.191 119.600 0.044 0.000 2.383 147 M HA 0.321 4.801 4.480 -0.000 0.000 0.325 147 M C -0.440 175.950 176.300 0.149 0.000 1.092 147 M CA -0.817 54.552 55.300 0.114 0.000 0.961 147 M CB 1.684 34.395 32.600 0.184 0.000 1.672 147 M HN 0.137 nan 8.290 nan 0.000 0.438 148 N N 1.638 120.412 118.700 0.123 0.000 2.364 148 N HA 0.123 4.863 4.740 -0.000 0.000 0.264 148 N C 0.355 176.017 175.510 0.254 0.000 1.263 148 N CA -0.230 52.908 53.050 0.147 0.000 0.959 148 N CB 0.438 38.963 38.487 0.064 0.000 1.204 148 N HN 0.482 nan 8.380 nan 0.000 0.550 149 E N -0.542 119.809 120.200 0.252 0.000 2.110 149 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 149 E C 1.499 178.197 176.600 0.164 0.000 0.988 149 E CA 1.673 58.236 56.400 0.272 0.000 0.804 149 E CB -0.804 29.027 29.700 0.217 0.000 0.745 149 E HN 0.730 nan 8.360 nan 0.000 0.458 150 T N 1.511 116.119 114.554 0.089 0.000 2.674 150 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 150 T C 1.831 176.540 174.700 0.015 0.000 1.039 150 T CA 1.384 63.498 62.100 0.024 0.000 1.150 150 T CB -0.213 68.640 68.868 -0.025 0.000 0.864 150 T HN 0.239 nan 8.240 nan 0.000 0.427 151 E N -0.015 120.191 120.200 0.009 0.000 2.085 151 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 151 E C 1.920 178.704 176.600 0.307 0.000 0.994 151 E CA 1.083 57.476 56.400 -0.011 0.000 0.801 151 E CB -0.168 29.550 29.700 0.030 0.000 0.743 151 E HN 0.645 nan 8.360 nan 0.000 0.453 152 W N 1.069 122.404 121.300 0.059 0.000 2.381 152 W HA -0.175 4.485 4.660 0.000 0.000 0.301 152 W C 1.756 178.296 176.519 0.034 0.000 1.205 152 W CA 1.384 58.729 57.345 0.000 0.000 1.285 152 W CB 0.026 29.280 29.460 -0.344 0.000 1.133 152 W HN 0.039 nan 8.180 nan 0.000 0.521 153 T N 1.692 116.231 114.554 -0.025 0.000 2.746 153 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 153 T C 1.727 176.407 174.700 -0.034 0.000 1.039 153 T CA 1.849 63.864 62.100 -0.141 0.000 1.142 153 T CB -0.364 68.469 68.868 -0.058 0.000 0.866 153 T HN 0.146 nan 8.240 nan 0.000 0.444 154 I N -0.246 120.372 120.570 0.080 0.000 2.202 154 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 154 I C 2.241 178.548 176.117 0.316 0.000 1.091 154 I CA 1.315 62.716 61.300 0.169 0.000 1.368 154 I CB -0.379 37.688 38.000 0.112 0.000 1.058 154 I HN 0.195 nan 8.210 nan 0.000 0.410 155 Y N 1.916 122.411 120.300 0.325 0.000 2.114 155 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 155 Y C 2.645 178.638 175.900 0.155 0.000 1.165 155 Y CA 1.934 60.184 58.100 0.251 0.000 1.148 155 Y CB -0.304 38.303 38.460 0.244 0.000 0.972 155 Y HN 0.204 nan 8.280 nan 0.000 0.504 156 Q N -0.726 119.034 119.800 -0.067 0.000 2.119 156 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 156 Q C 1.840 177.805 176.000 -0.059 0.000 0.972 156 Q CA 1.463 57.129 55.803 -0.230 0.000 0.847 156 Q CB -0.234 28.183 28.738 -0.535 0.000 0.903 156 Q HN 0.453 nan 8.270 nan 0.000 0.433 157 D N -0.031 120.371 120.400 0.003 0.000 2.097 157 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 157 D C 1.394 177.799 176.300 0.174 0.000 0.989 157 D CA 0.959 55.000 54.000 0.069 0.000 0.827 157 D CB -0.199 40.638 40.800 0.062 0.000 0.966 157 D HN 0.339 nan 8.370 nan 0.000 0.456 158 W N 0.632 121.931 121.300 -0.002 0.000 2.335 158 W HA -0.207 4.453 4.660 -0.000 0.000 0.311 158 W C 2.502 179.029 176.519 0.013 0.000 1.213 158 W CA 1.903 59.266 57.345 0.031 0.000 1.274 158 W CB -0.500 28.953 29.460 -0.011 0.000 1.148 158 W HN 0.106 nan 8.180 nan 0.000 0.498 159 H N 0.244 119.341 119.070 0.046 0.000 2.321 159 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 159 H C 1.685 176.973 175.328 -0.067 0.000 1.087 159 H CA 2.242 58.207 56.048 -0.137 0.000 1.319 159 H CB -0.431 29.218 29.762 -0.187 0.000 1.379 159 H HN 0.102 nan 8.280 nan 0.000 0.501 160 D N -0.126 120.368 120.400 0.157 0.000 2.092 160 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 160 D C 2.098 178.423 176.300 0.042 0.000 0.994 160 D CA 1.051 55.118 54.000 0.112 0.000 0.828 160 D CB -0.767 40.066 40.800 0.055 0.000 0.963 160 D HN 0.452 nan 8.370 nan 0.000 0.450 161 W N 0.803 122.027 121.300 -0.126 0.000 2.378 161 W HA -0.159 4.501 4.660 -0.000 0.000 0.313 161 W C 2.470 178.835 176.519 -0.258 0.000 1.197 161 W CA 1.228 58.469 57.345 -0.174 0.000 1.304 161 W CB -0.452 28.916 29.460 -0.153 0.000 1.148 161 W HN -0.128 nan 8.180 nan 0.000 0.494 162 M N 1.141 120.567 119.600 -0.290 0.000 2.106 162 M HA -0.284 4.196 4.480 -0.000 0.000 0.259 162 M C 1.767 177.808 176.300 -0.431 0.000 1.068 162 M CA 1.979 56.999 55.300 -0.467 0.000 1.100 162 M CB -0.785 31.330 32.600 -0.809 0.000 1.351 162 M HN -0.002 nan 8.290 nan 0.000 0.404 163 N N -0.299 118.186 118.700 -0.358 0.000 2.171 163 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 163 N C 1.501 176.911 175.510 -0.167 0.000 1.021 163 N CA 1.154 54.083 53.050 -0.201 0.000 0.854 163 N CB -0.699 37.776 38.487 -0.021 0.000 0.994 163 N HN 0.512 nan 8.380 nan 0.000 0.426 164 N N 1.271 119.849 118.700 -0.203 0.000 2.149 164 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 164 N C 1.203 176.464 175.510 -0.416 0.000 1.019 164 N CA 1.220 54.130 53.050 -0.234 0.000 0.857 164 N CB 0.264 38.624 38.487 -0.211 0.000 0.997 164 N HN 0.272 nan 8.380 nan 0.000 0.426 165 Q N 0.190 119.543 119.800 -0.746 0.000 1.868 165 Q HA 0.020 4.360 4.340 -0.000 0.000 0.233 165 Q C 2.201 177.810 176.000 -0.652 0.000 0.967 165 Q CA 0.993 56.242 55.803 -0.923 0.000 0.863 165 Q CB -1.246 26.429 28.738 -1.771 0.000 0.907 165 Q HN 0.393 nan 8.270 nan 0.000 0.442 166 F N 0.897 120.609 119.950 -0.396 0.000 2.202 166 F HA -0.044 4.483 4.527 0.000 0.000 0.301 166 F C 1.970 177.639 175.800 -0.219 0.000 1.082 166 F CA 0.998 58.830 58.000 -0.280 0.000 1.313 166 F CB -0.293 38.532 39.000 -0.292 0.000 1.024 166 F HN 0.252 nan 8.300 nan 0.000 0.495 167 G N -1.009 107.738 108.800 -0.088 0.000 3.523 167 G HA2 0.265 4.225 3.960 -0.000 0.000 0.270 167 G HA3 0.265 4.225 3.960 -0.000 0.000 0.270 167 G C 1.334 176.201 174.900 -0.056 0.000 1.134 167 G CA 0.605 45.657 45.100 -0.081 0.000 0.825 167 G HN 0.366 nan 8.290 nan 0.000 0.534 168 Q N 0.526 120.283 119.800 -0.072 0.000 2.123 168 Q HA -0.070 4.270 4.340 -0.000 0.000 0.199 168 Q C 2.653 178.622 176.000 -0.051 0.000 0.966 168 Q CA 1.961 57.724 55.803 -0.066 0.000 0.845 168 Q CB -0.778 27.907 28.738 -0.088 0.000 0.907 168 Q HN 0.739 nan 8.270 nan 0.000 0.439 169 S N -0.358 115.324 115.700 -0.031 0.000 2.555 169 S HA 0.119 4.589 4.470 -0.000 0.000 0.230 169 S C 1.555 176.175 174.600 0.034 0.000 0.978 169 S CA 0.811 59.006 58.200 -0.008 0.000 0.934 169 S CB -0.149 63.051 63.200 -0.000 0.000 0.766 169 S HN 0.580 nan 8.310 nan 0.000 0.533 170 L N 0.829 122.080 121.223 0.048 0.000 2.628 170 L HA 0.300 4.640 4.340 -0.000 0.000 0.229 170 L C 0.384 177.377 176.870 0.204 0.000 1.137 170 L CA -0.073 54.856 54.840 0.149 0.000 0.909 170 L CB -0.318 41.783 42.059 0.070 0.000 1.137 170 L HN 0.290 nan 8.230 nan 0.000 0.470 171 E N 1.831 122.075 120.200 0.073 0.000 2.452 171 E HA 0.116 4.466 4.350 -0.000 0.000 0.261 171 E C -0.367 176.337 176.600 0.174 0.000 0.987 171 E CA -0.060 56.361 56.400 0.034 0.000 0.926 171 E CB 0.833 30.265 29.700 -0.446 0.000 0.934 171 E HN 0.246 nan 8.360 nan 0.000 0.452 172 L N 3.530 125.008 121.223 0.425 0.000 2.380 172 L HA 0.034 4.374 4.340 -0.000 0.000 0.273 172 L C 1.093 178.096 176.870 0.222 0.000 1.138 172 L CA -0.201 54.821 54.840 0.304 0.000 0.832 172 L CB 0.424 42.703 42.059 0.366 0.000 1.124 172 L HN 0.568 nan 8.230 nan 0.000 0.454 173 D N 1.868 122.304 120.400 0.060 0.000 2.271 173 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 173 D C 0.761 177.067 176.300 0.010 0.000 0.967 173 D CA 0.624 54.629 54.000 0.008 0.000 0.867 173 D CB 0.938 41.686 40.800 -0.087 0.000 0.960 173 D HN 0.734 nan 8.370 nan 0.000 0.509 174 G N -0.066 108.764 108.800 0.050 0.000 2.576 174 G HA2 0.563 4.523 3.960 -0.000 0.000 0.290 174 G HA3 0.563 4.523 3.960 -0.000 0.000 0.290 174 G C -1.713 173.312 174.900 0.208 0.000 1.442 174 G CA -0.668 44.530 45.100 0.163 0.000 0.792 174 G HN -0.012 nan 8.290 nan 0.000 0.491 175 I N 0.402 121.121 120.570 0.247 0.000 2.533 175 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 175 I C -0.714 175.439 176.117 0.060 0.000 1.056 175 I CA -0.756 60.614 61.300 0.116 0.000 1.057 175 I CB 2.402 40.370 38.000 -0.054 0.000 1.240 175 I HN 0.234 nan 8.210 nan 0.000 0.423 176 I N 6.039 126.664 120.570 0.092 0.000 2.330 176 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 176 I C -1.012 175.136 176.117 0.052 0.000 1.001 176 I CA -0.720 60.584 61.300 0.006 0.000 1.193 176 I CB 1.035 39.082 38.000 0.078 0.000 1.345 176 I HN 0.428 nan 8.210 nan 0.000 0.461 177 Y N 7.954 128.149 120.300 -0.175 0.000 2.454 177 Y HA 0.416 4.966 4.550 0.000 0.000 0.345 177 Y C -0.609 175.188 175.900 -0.171 0.000 0.970 177 Y CA -1.266 56.742 58.100 -0.154 0.000 1.204 177 Y CB 0.566 38.913 38.460 -0.188 0.000 1.122 177 Y HN 0.354 nan 8.280 nan 0.000 0.514 178 L N 7.560 128.688 121.223 -0.159 0.000 2.283 178 L HA 0.285 4.625 4.340 -0.000 0.000 0.287 178 L C -0.245 176.317 176.870 -0.513 0.000 1.073 178 L CA -0.327 54.299 54.840 -0.356 0.000 0.822 178 L CB 0.553 42.472 42.059 -0.233 0.000 1.186 178 L HN 0.566 nan 8.230 nan 0.000 0.436 179 Q N 3.177 122.581 119.800 -0.661 0.000 2.241 179 Q HA 0.791 5.131 4.340 -0.000 0.000 0.254 179 Q C -0.621 175.224 176.000 -0.258 0.000 0.917 179 Q CA -0.637 54.839 55.803 -0.545 0.000 0.919 179 Q CB 2.366 30.770 28.738 -0.557 0.000 1.237 179 Q HN 0.685 nan 8.270 nan 0.000 0.434 180 A N 1.356 124.085 122.820 -0.151 0.000 2.520 180 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 180 A C -0.188 177.312 177.584 -0.140 0.000 1.051 180 A CA -0.819 51.148 52.037 -0.116 0.000 0.690 180 A CB 1.427 20.376 19.000 -0.086 0.000 1.281 180 A HN 0.753 nan 8.150 nan 0.000 0.402 181 T N 0.025 114.479 114.554 -0.166 0.000 2.856 181 T HA 0.359 4.709 4.350 -0.000 0.000 0.306 181 T C -1.730 172.824 174.700 -0.242 0.000 1.062 181 T CA -0.677 61.257 62.100 -0.276 0.000 1.083 181 T CB 0.387 69.149 68.868 -0.177 0.000 0.984 181 T HN 0.264 nan 8.240 nan 0.000 0.542 182 P HA -0.048 nan 4.420 nan 0.000 0.219 182 P C 1.287 178.545 177.300 -0.070 0.000 1.146 182 P CA 1.025 64.028 63.100 -0.161 0.000 0.808 182 P CB 0.071 31.667 31.700 -0.175 0.000 0.779 183 E N -1.137 119.020 120.200 -0.072 0.000 2.072 183 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 183 E C 1.847 178.446 176.600 -0.002 0.000 0.985 183 E CA 1.386 57.767 56.400 -0.032 0.000 0.801 183 E CB -0.584 29.089 29.700 -0.045 0.000 0.750 183 E HN 0.215 nan 8.360 nan 0.000 0.452 184 T N 0.415 114.955 114.554 -0.022 0.000 2.684 184 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 184 T C 2.075 176.801 174.700 0.044 0.000 1.036 184 T CA 1.176 63.283 62.100 0.012 0.000 1.148 184 T CB -0.407 68.442 68.868 -0.031 0.000 0.863 184 T HN 0.301 nan 8.240 nan 0.000 0.436 185 C N 0.781 120.089 119.300 0.013 0.000 2.440 185 C HA 0.086 4.546 4.460 -0.000 0.000 0.278 185 C C 2.625 177.649 174.990 0.057 0.000 1.295 185 C CA 0.025 59.063 59.018 0.034 0.000 1.738 185 C CB -1.350 26.412 27.740 0.036 0.000 1.987 185 C HN 0.477 nan 8.230 nan 0.000 0.492 186 L N 0.632 121.892 121.223 0.061 0.000 2.017 186 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 186 L C 2.616 179.551 176.870 0.109 0.000 1.073 186 L CA 2.362 57.248 54.840 0.077 0.000 0.745 186 L CB -0.950 41.148 42.059 0.064 0.000 0.894 186 L HN 0.458 nan 8.230 nan 0.000 0.432 187 H N -0.165 118.910 119.070 0.008 0.000 2.319 187 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 187 H C 2.336 177.686 175.328 0.037 0.000 1.097 187 H CA 2.235 58.284 56.048 0.001 0.000 1.285 187 H CB -0.023 29.713 29.762 -0.044 0.000 1.368 187 H HN 0.270 nan 8.280 nan 0.000 0.495 188 R N -0.401 120.061 120.500 -0.062 0.000 2.148 188 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 188 R C 2.487 178.761 176.300 -0.043 0.000 1.103 188 R CA 1.211 57.245 56.100 -0.109 0.000 0.983 188 R CB -0.091 30.182 30.300 -0.045 0.000 0.874 188 R HN 0.417 nan 8.270 nan 0.000 0.451 189 I N -0.521 120.054 120.570 0.008 0.000 2.179 189 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 189 I C 2.135 178.260 176.117 0.012 0.000 1.088 189 I CA 1.429 62.739 61.300 0.017 0.000 1.357 189 I CB -0.342 37.674 38.000 0.026 0.000 1.051 189 I HN 0.160 nan 8.210 nan 0.000 0.409 190 Y N 1.633 121.878 120.300 -0.092 0.000 2.114 190 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 190 Y C 2.486 178.313 175.900 -0.121 0.000 1.143 190 Y CA 1.632 59.676 58.100 -0.094 0.000 1.135 190 Y CB -0.085 38.327 38.460 -0.079 0.000 0.980 190 Y HN -0.013 nan 8.280 nan 0.000 0.499 191 L N -0.005 121.254 121.223 0.060 0.000 2.013 191 L HA -0.315 4.025 4.340 -0.000 0.000 0.212 191 L C 2.654 179.517 176.870 -0.013 0.000 1.073 191 L CA 2.091 56.917 54.840 -0.023 0.000 0.753 191 L CB -0.731 41.215 42.059 -0.187 0.000 0.890 191 L HN 0.231 nan 8.230 nan 0.000 0.432 192 R N 0.330 120.815 120.500 -0.025 0.000 2.075 192 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 192 R C 1.452 177.734 176.300 -0.029 0.000 1.126 192 R CA 1.284 57.376 56.100 -0.014 0.000 0.963 192 R CB -0.149 30.151 30.300 -0.000 0.000 0.858 192 R HN 0.442 nan 8.270 nan 0.000 0.435 193 G N 0.766 109.528 108.800 -0.064 0.000 2.136 193 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 193 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 193 G C -0.365 174.486 174.900 -0.081 0.000 0.989 193 G CA 0.250 45.286 45.100 -0.107 0.000 0.682 193 G HN 0.372 nan 8.290 nan 0.000 0.522 194 R N 0.388 120.859 120.500 -0.049 0.000 2.458 194 R HA 0.115 4.455 4.340 -0.000 0.000 0.303 194 R C 1.541 177.808 176.300 -0.055 0.000 1.013 194 R CA 0.025 56.108 56.100 -0.028 0.000 1.026 194 R CB 0.236 30.543 30.300 0.011 0.000 0.948 194 R HN 0.308 nan 8.270 nan 0.000 0.417 195 N N 3.021 121.693 118.700 -0.047 0.000 2.069 195 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 195 N C 0.857 176.327 175.510 -0.067 0.000 1.031 195 N CA 1.549 54.561 53.050 -0.063 0.000 0.852 195 N CB 0.069 38.529 38.487 -0.044 0.000 1.018 195 N HN 0.544 nan 8.380 nan 0.000 0.423 196 E N 0.874 121.059 120.200 -0.024 0.000 2.331 196 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 196 E C 1.185 177.671 176.600 -0.191 0.000 1.008 196 E CA 0.833 57.228 56.400 -0.009 0.000 0.843 196 E CB -0.049 29.735 29.700 0.140 0.000 0.761 196 E HN 0.554 nan 8.360 nan 0.000 0.507 197 E N -0.375 119.703 120.200 -0.202 0.000 2.460 197 E HA 0.020 4.370 4.350 -0.000 0.000 0.200 197 E C 1.379 177.811 176.600 -0.281 0.000 1.011 197 E CA -0.101 56.098 56.400 -0.335 0.000 0.912 197 E CB 0.313 29.927 29.700 -0.143 0.000 0.953 197 E HN 0.122 nan 8.360 nan 0.000 0.494 198 Q N -0.052 119.623 119.800 -0.208 0.000 2.291 198 Q HA -0.062 4.278 4.340 -0.000 0.000 0.206 198 Q C 1.785 177.696 176.000 -0.150 0.000 0.976 198 Q CA 1.171 56.872 55.803 -0.170 0.000 0.875 198 Q CB -0.187 28.444 28.738 -0.179 0.000 0.927 198 Q HN 0.279 nan 8.270 nan 0.000 0.450 199 G N -0.225 108.459 108.800 -0.194 0.000 3.284 199 G HA2 0.196 4.156 3.960 -0.000 0.000 0.236 199 G HA3 0.196 4.156 3.960 -0.000 0.000 0.236 199 G C 0.391 175.168 174.900 -0.206 0.000 1.158 199 G CA -0.420 44.581 45.100 -0.166 0.000 0.774 199 G HN 0.174 nan 8.290 nan 0.000 0.545 200 I N 2.980 123.390 120.570 -0.267 0.000 2.587 200 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 200 I C -1.582 174.479 176.117 -0.093 0.000 1.134 200 I CA -1.398 59.741 61.300 -0.268 0.000 1.410 200 I CB 1.111 38.957 38.000 -0.257 0.000 1.392 200 I HN 0.033 nan 8.210 nan 0.000 0.545 201 P HA 0.053 nan 4.420 nan 0.000 0.277 201 P C 0.570 177.921 177.300 0.084 0.000 1.240 201 P CA -0.573 62.544 63.100 0.029 0.000 0.798 201 P CB 1.228 32.954 31.700 0.044 0.000 0.979 202 L N 2.520 123.780 121.223 0.062 0.000 2.051 202 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 202 L C 1.980 178.889 176.870 0.065 0.000 1.076 202 L CA 2.169 57.043 54.840 0.057 0.000 0.758 202 L CB -1.155 40.924 42.059 0.033 0.000 0.890 202 L HN 0.353 nan 8.230 nan 0.000 0.433 203 E N -1.963 118.283 120.200 0.076 0.000 2.153 203 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 203 E C 1.970 178.624 176.600 0.090 0.000 0.988 203 E CA 1.536 57.978 56.400 0.071 0.000 0.811 203 E CB -0.488 29.259 29.700 0.078 0.000 0.746 203 E HN 0.672 nan 8.360 nan 0.000 0.466 204 Y N 0.896 121.204 120.300 0.013 0.000 2.145 204 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 204 Y C 1.717 177.633 175.900 0.026 0.000 1.145 204 Y CA 1.515 59.634 58.100 0.031 0.000 1.148 204 Y CB -0.052 38.440 38.460 0.054 0.000 0.981 204 Y HN -0.025 nan 8.280 nan 0.000 0.507 205 L N -0.047 121.275 121.223 0.166 0.000 2.093 205 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 205 L C 2.263 179.090 176.870 -0.072 0.000 1.085 205 L CA 1.644 56.527 54.840 0.073 0.000 0.755 205 L CB -0.610 41.511 42.059 0.105 0.000 0.904 205 L HN 0.276 nan 8.230 nan 0.000 0.435 206 E N 0.377 120.494 120.200 -0.139 0.000 2.085 206 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 206 E C 2.181 178.406 176.600 -0.624 0.000 0.994 206 E CA 1.217 57.383 56.400 -0.390 0.000 0.801 206 E CB -0.050 29.477 29.700 -0.289 0.000 0.743 206 E HN 0.410 nan 8.360 nan 0.000 0.453 207 K N 0.490 120.701 120.400 -0.315 0.000 2.057 207 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 207 K C 2.172 178.654 176.600 -0.197 0.000 1.050 207 K CA 0.886 57.051 56.287 -0.202 0.000 0.935 207 K CB -0.062 32.344 32.500 -0.157 0.000 0.715 207 K HN 0.101 nan 8.250 nan 0.000 0.439 208 L N -0.299 120.790 121.223 -0.224 0.000 2.141 208 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 208 L C 2.508 179.434 176.870 0.092 0.000 1.094 208 L CA 1.120 55.878 54.840 -0.137 0.000 0.763 208 L CB -0.505 41.484 42.059 -0.117 0.000 0.908 208 L HN 0.275 nan 8.230 nan 0.000 0.437 209 H N -0.254 118.776 119.070 -0.067 0.000 2.321 209 H HA -0.214 4.342 4.556 0.000 0.000 0.300 209 H C 2.143 177.540 175.328 0.114 0.000 1.087 209 H CA 1.969 58.027 56.048 0.016 0.000 1.319 209 H CB -0.359 29.324 29.762 -0.131 0.000 1.379 209 H HN 0.300 nan 8.280 nan 0.000 0.501 210 Y N 0.409 120.726 120.300 0.028 0.000 2.207 210 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 210 Y C 2.545 178.432 175.900 -0.022 0.000 1.156 210 Y CA 0.652 58.737 58.100 -0.025 0.000 1.182 210 Y CB -0.029 38.450 38.460 0.032 0.000 0.979 210 Y HN 0.132 nan 8.280 nan 0.000 0.521 211 K N -0.149 120.308 120.400 0.095 0.000 2.057 211 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 211 K C 1.674 178.268 176.600 -0.010 0.000 1.050 211 K CA 1.530 57.818 56.287 0.001 0.000 0.935 211 K CB -0.522 31.898 32.500 -0.132 0.000 0.715 211 K HN 0.476 nan 8.250 nan 0.000 0.439 212 H N 0.921 119.990 119.070 -0.002 0.000 2.353 212 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 212 H C 2.046 177.273 175.328 -0.167 0.000 1.090 212 H CA 1.429 57.456 56.048 -0.036 0.000 1.327 212 H CB 0.225 29.978 29.762 -0.016 0.000 1.383 212 H HN 0.185 nan 8.280 nan 0.000 0.508 213 E N -0.187 120.007 120.200 -0.009 0.000 2.110 213 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 213 E C 2.352 178.931 176.600 -0.035 0.000 0.988 213 E CA 0.974 57.318 56.400 -0.092 0.000 0.804 213 E CB -0.257 29.405 29.700 -0.064 0.000 0.745 213 E HN 0.295 nan 8.360 nan 0.000 0.458 214 S N -0.109 115.671 115.700 0.133 0.000 2.406 214 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 214 S C 1.541 176.236 174.600 0.157 0.000 1.020 214 S CA 0.767 59.085 58.200 0.196 0.000 0.965 214 S CB -0.162 63.130 63.200 0.154 0.000 0.798 214 S HN 0.420 nan 8.310 nan 0.000 0.488 215 W N 1.657 122.892 121.300 -0.109 0.000 2.408 215 W HA 0.208 4.868 4.660 -0.000 0.000 0.311 215 W C 1.503 177.916 176.519 -0.178 0.000 1.190 215 W CA 1.063 58.321 57.345 -0.145 0.000 1.321 215 W CB -0.566 28.790 29.460 -0.174 0.000 1.143 215 W HN 0.291 nan 8.180 nan 0.000 0.501 216 L N -0.480 120.519 121.223 -0.374 0.000 2.609 216 L HA 0.134 4.474 4.340 -0.000 0.000 0.230 216 L C 1.994 178.644 176.870 -0.367 0.000 1.087 216 L CA -0.023 54.430 54.840 -0.644 0.000 0.874 216 L CB -0.064 41.350 42.059 -1.075 0.000 1.114 216 L HN 0.011 nan 8.230 nan 0.000 0.488 217 L N -1.382 119.663 121.223 -0.297 0.000 2.453 217 L HA 0.113 4.453 4.340 -0.000 0.000 0.190 217 L C 2.516 179.231 176.870 -0.258 0.000 1.093 217 L CA 0.400 55.080 54.840 -0.266 0.000 0.834 217 L CB 0.008 41.879 42.059 -0.313 0.000 1.090 217 L HN 0.191 nan 8.230 nan 0.000 0.489 218 H N 0.493 119.558 119.070 -0.009 0.000 2.535 218 H HA 0.154 4.710 4.556 -0.000 0.000 0.273 218 H C 0.385 175.709 175.328 -0.007 0.000 0.983 218 H CA 0.309 56.355 56.048 -0.003 0.000 1.238 218 H CB 0.101 29.866 29.762 0.005 0.000 1.412 218 H HN 0.237 nan 8.280 nan 0.000 0.562 219 R N 0.308 120.844 120.500 0.060 0.000 3.627 219 R HA -0.159 4.181 4.340 -0.000 0.000 0.281 219 R C 0.905 177.247 176.300 0.070 0.000 1.140 219 R CA 0.951 57.076 56.100 0.042 0.000 0.761 219 R CB -2.464 27.835 30.300 -0.002 0.000 1.181 219 R HN 0.556 nan 8.270 nan 0.000 0.472 220 T N -2.751 111.862 114.554 0.098 0.000 3.057 220 T HA 0.141 4.491 4.350 -0.000 0.000 0.254 220 T C 0.933 175.667 174.700 0.057 0.000 1.094 220 T CA -0.089 62.052 62.100 0.068 0.000 1.088 220 T CB 0.397 69.302 68.868 0.061 0.000 0.934 220 T HN 0.301 nan 8.240 nan 0.000 0.497 221 L N 2.314 123.586 121.223 0.082 0.000 2.325 221 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 221 L C 0.204 177.067 176.870 -0.011 0.000 1.089 221 L CA -0.411 54.454 54.840 0.042 0.000 0.836 221 L CB 0.103 42.196 42.059 0.056 0.000 1.184 221 L HN 0.246 nan 8.230 nan 0.000 0.444 222 K N 2.944 123.309 120.400 -0.058 0.000 2.156 222 K HA 0.588 4.908 4.320 -0.000 0.000 0.271 222 K C 0.027 176.471 176.600 -0.260 0.000 0.995 222 K CA -0.090 56.134 56.287 -0.104 0.000 0.890 222 K CB 1.055 33.526 32.500 -0.047 0.000 1.073 222 K HN 0.733 nan 8.250 nan 0.000 0.454 223 T N -1.860 112.488 114.554 -0.344 0.000 2.910 223 T HA 0.303 4.653 4.350 -0.000 0.000 0.279 223 T C 0.693 175.295 174.700 -0.164 0.000 0.989 223 T CA -0.030 61.734 62.100 -0.558 0.000 0.968 223 T CB 0.984 69.490 68.868 -0.603 0.000 1.135 223 T HN 0.630 nan 8.240 nan 0.000 0.562 224 N N -0.535 118.140 118.700 -0.042 0.000 2.322 224 N HA 0.116 4.856 4.740 -0.000 0.000 0.216 224 N C -1.167 174.111 175.510 -0.387 0.000 1.144 224 N CA -0.616 52.336 53.050 -0.163 0.000 0.830 224 N CB -0.755 37.645 38.487 -0.145 0.000 1.034 224 N HN 0.560 nan 8.380 nan 0.000 0.484 225 F N 0.438 120.402 119.950 0.024 0.000 2.366 225 F HA 0.381 4.908 4.527 0.000 0.000 0.366 225 F C 0.756 176.535 175.800 -0.034 0.000 1.096 225 F CA -1.041 56.993 58.000 0.057 0.000 1.060 225 F CB 1.450 40.486 39.000 0.059 0.000 1.282 225 F HN -0.139 nan 8.300 nan 0.000 0.450 226 D N 1.462 121.957 120.400 0.159 0.000 2.178 226 D HA -0.216 4.424 4.640 -0.000 0.000 0.202 226 D C 2.092 178.443 176.300 0.086 0.000 0.974 226 D CA 1.399 55.449 54.000 0.082 0.000 0.841 226 D CB -0.166 40.674 40.800 0.067 0.000 0.953 226 D HN 0.703 nan 8.370 nan 0.000 0.478 227 Y N 0.608 120.947 120.300 0.066 0.000 2.333 227 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 227 Y C 2.048 177.959 175.900 0.018 0.000 1.144 227 Y CA 0.712 58.837 58.100 0.042 0.000 1.228 227 Y CB -0.691 37.802 38.460 0.055 0.000 0.985 227 Y HN -0.116 nan 8.280 nan 0.000 0.542 228 L N 0.285 121.025 121.223 -0.805 0.000 2.191 228 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 228 L C 2.376 179.073 176.870 -0.289 0.000 1.103 228 L CA 1.191 55.579 54.840 -0.754 0.000 0.769 228 L CB -0.449 41.225 42.059 -0.642 0.000 0.908 228 L HN 0.376 nan 8.230 nan 0.000 0.438 229 Q N -0.188 119.516 119.800 -0.159 0.000 2.369 229 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 229 Q C 1.274 177.244 176.000 -0.049 0.000 0.963 229 Q CA 0.978 56.737 55.803 -0.075 0.000 0.894 229 Q CB 0.208 28.923 28.738 -0.038 0.000 0.965 229 Q HN 0.561 nan 8.270 nan 0.000 0.475 230 E N -0.158 120.021 120.200 -0.035 0.000 2.465 230 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 230 E C -0.494 176.111 176.600 0.009 0.000 1.028 230 E CA -0.177 56.224 56.400 0.001 0.000 0.899 230 E CB 0.967 30.687 29.700 0.032 0.000 1.032 230 E HN -0.053 nan 8.360 nan 0.000 0.468 231 V N 3.793 123.690 119.914 -0.029 0.000 2.455 231 V HA 0.111 4.231 4.120 -0.000 0.000 0.273 231 V C -2.108 174.001 176.094 0.025 0.000 1.045 231 V CA -1.565 60.739 62.300 0.006 0.000 0.976 231 V CB 0.699 32.500 31.823 -0.037 0.000 0.993 231 V HN 0.064 nan 8.190 nan 0.000 0.475 232 P HA 0.291 nan 4.420 nan 0.000 0.268 232 P C -0.651 176.774 177.300 0.209 0.000 1.204 232 P CA 0.082 63.289 63.100 0.177 0.000 0.768 232 P CB 0.493 32.372 31.700 0.298 0.000 0.842 233 I N 2.992 123.585 120.570 0.038 0.000 2.406 233 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 233 I C -0.242 175.663 176.117 -0.354 0.000 0.999 233 I CA -0.990 60.228 61.300 -0.137 0.000 1.124 233 I CB 1.615 39.506 38.000 -0.181 0.000 1.289 233 I HN 0.135 nan 8.210 nan 0.000 0.441 234 L N 6.410 127.232 121.223 -0.668 0.000 2.265 234 L HA 0.442 4.782 4.340 -0.000 0.000 0.289 234 L C -0.130 176.539 176.870 -0.334 0.000 1.033 234 L CA 0.322 54.748 54.840 -0.691 0.000 0.814 234 L CB 1.292 42.669 42.059 -1.137 0.000 1.203 234 L HN 0.516 nan 8.230 nan 0.000 0.423 235 T N 6.546 120.965 114.554 -0.225 0.000 2.767 235 T HA 0.538 4.888 4.350 -0.000 0.000 0.288 235 T C -0.243 174.314 174.700 -0.238 0.000 0.963 235 T CA -0.210 61.784 62.100 -0.177 0.000 1.019 235 T CB 0.392 69.198 68.868 -0.104 0.000 0.923 235 T HN 0.378 nan 8.240 nan 0.000 0.468 236 L N 3.082 124.121 121.223 -0.307 0.000 2.341 236 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 236 L C 0.111 176.779 176.870 -0.336 0.000 1.005 236 L CA -1.084 53.564 54.840 -0.319 0.000 0.818 236 L CB 1.711 43.523 42.059 -0.411 0.000 1.259 236 L HN 0.531 nan 8.230 nan 0.000 0.418 237 D N 2.841 123.091 120.400 -0.250 0.000 2.317 237 D HA 0.199 4.839 4.640 -0.000 0.000 0.252 237 D C 0.302 176.491 176.300 -0.184 0.000 1.174 237 D CA -0.143 53.735 54.000 -0.204 0.000 0.866 237 D CB 1.858 42.580 40.800 -0.130 0.000 1.127 237 D HN 0.347 nan 8.370 nan 0.000 0.467 238 V N 1.675 121.484 119.914 -0.175 0.000 3.070 238 V HA 0.259 4.379 4.120 -0.000 0.000 0.345 238 V C 1.262 177.330 176.094 -0.045 0.000 1.403 238 V CA -0.631 61.608 62.300 -0.101 0.000 1.155 238 V CB 0.045 31.785 31.823 -0.137 0.000 1.140 238 V HN 0.366 nan 8.190 nan 0.000 0.505 239 N N 1.567 120.231 118.700 -0.060 0.000 2.309 239 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 239 N C 0.699 176.187 175.510 -0.037 0.000 1.018 239 N CA 0.833 53.851 53.050 -0.054 0.000 0.876 239 N CB 0.226 38.676 38.487 -0.061 0.000 0.972 239 N HN 0.641 nan 8.380 nan 0.000 0.434 240 E N 1.179 121.374 120.200 -0.010 0.000 2.349 240 E HA 0.058 4.408 4.350 -0.000 0.000 0.262 240 E C -0.226 176.364 176.600 -0.018 0.000 1.088 240 E CA -0.434 55.966 56.400 -0.000 0.000 0.899 240 E CB 0.591 30.312 29.700 0.034 0.000 1.044 240 E HN 0.040 nan 8.360 nan 0.000 0.420 241 D N 0.922 121.299 120.400 -0.039 0.000 2.506 241 D HA -0.095 4.545 4.640 -0.000 0.000 0.234 241 D C 1.030 177.330 176.300 -0.000 0.000 1.143 241 D CA 0.009 53.961 54.000 -0.079 0.000 0.871 241 D CB 0.347 41.147 40.800 0.001 0.000 1.190 241 D HN 0.234 nan 8.370 nan 0.000 0.459 242 F N 1.784 121.594 119.950 -0.234 0.000 2.408 242 F HA -0.027 4.500 4.527 -0.000 0.000 0.300 242 F C 2.254 177.848 175.800 -0.343 0.000 1.090 242 F CA 0.738 58.374 58.000 -0.607 0.000 1.427 242 F CB -1.992 36.313 39.000 -1.159 0.000 1.070 242 F HN 0.353 nan 8.300 nan 0.000 0.549 243 K N 0.808 121.278 120.400 0.117 0.000 2.217 243 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 243 K C 1.546 178.211 176.600 0.108 0.000 1.051 243 K CA 1.582 57.910 56.287 0.067 0.000 0.952 243 K CB -1.228 31.302 32.500 0.050 0.000 0.736 243 K HN 0.296 nan 8.250 nan 0.000 0.453 244 D N 0.124 120.600 120.400 0.127 0.000 2.117 244 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 244 D C 1.389 177.776 176.300 0.146 0.000 0.982 244 D CA 1.129 55.198 54.000 0.115 0.000 0.828 244 D CB 0.309 41.163 40.800 0.090 0.000 0.967 244 D HN 0.381 nan 8.370 nan 0.000 0.464 245 K N -1.045 119.504 120.400 0.247 0.000 2.517 245 K HA 0.066 4.386 4.320 -0.000 0.000 0.210 245 K C 1.024 177.785 176.600 0.270 0.000 1.166 245 K CA -0.187 56.228 56.287 0.214 0.000 1.030 245 K CB 0.783 33.368 32.500 0.142 0.000 0.974 245 K HN 0.058 nan 8.250 nan 0.000 0.585 246 Y N 2.163 122.534 120.300 0.117 0.000 2.333 246 Y HA -0.228 4.322 4.550 0.000 0.000 0.290 246 Y C 2.800 178.783 175.900 0.138 0.000 1.144 246 Y CA 1.686 59.885 58.100 0.164 0.000 1.228 246 Y CB -0.478 38.098 38.460 0.193 0.000 0.985 246 Y HN 0.305 nan 8.280 nan 0.000 0.542 247 E N 0.186 120.508 120.200 0.203 0.000 2.031 247 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 247 E C 2.308 178.965 176.600 0.095 0.000 0.994 247 E CA 1.857 58.331 56.400 0.124 0.000 0.800 247 E CB -1.218 28.538 29.700 0.094 0.000 0.752 247 E HN 0.549 nan 8.360 nan 0.000 0.447 248 S N 0.859 116.608 115.700 0.082 0.000 2.370 248 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 248 S C 2.274 176.904 174.600 0.049 0.000 1.033 248 S CA 1.532 59.765 58.200 0.055 0.000 1.011 248 S CB -0.587 62.636 63.200 0.038 0.000 0.852 248 S HN 0.494 nan 8.310 nan 0.000 0.457 249 L N 0.909 122.150 121.223 0.031 0.000 1.976 249 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 249 L C 2.807 179.771 176.870 0.157 0.000 1.071 249 L CA 1.241 56.090 54.840 0.015 0.000 0.746 249 L CB -0.985 40.980 42.059 -0.157 0.000 0.890 249 L HN 0.226 nan 8.230 nan 0.000 0.432 250 V N 0.066 120.084 119.914 0.173 0.000 2.324 250 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 250 V C 2.484 178.669 176.094 0.152 0.000 1.060 250 V CA 1.993 64.377 62.300 0.141 0.000 1.042 250 V CB -0.402 31.466 31.823 0.076 0.000 0.650 250 V HN 0.466 nan 8.190 nan 0.000 0.450 251 E N -0.643 119.629 120.200 0.121 0.000 2.072 251 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 251 E C 2.316 178.992 176.600 0.126 0.000 0.985 251 E CA 1.071 57.539 56.400 0.113 0.000 0.801 251 E CB -0.110 29.639 29.700 0.082 0.000 0.750 251 E HN 0.571 nan 8.360 nan 0.000 0.452 252 K N 0.374 120.840 120.400 0.109 0.000 2.097 252 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 252 K C 2.132 178.835 176.600 0.171 0.000 1.049 252 K CA 0.994 57.343 56.287 0.104 0.000 0.933 252 K CB -0.043 32.482 32.500 0.041 0.000 0.717 252 K HN -0.020 nan 8.250 nan 0.000 0.442 253 V N 1.870 121.905 119.914 0.202 0.000 2.295 253 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 253 V C 2.051 178.323 176.094 0.297 0.000 1.049 253 V CA 1.732 64.195 62.300 0.272 0.000 1.024 253 V CB -0.367 31.606 31.823 0.249 0.000 0.648 253 V HN 0.298 nan 8.190 nan 0.000 0.447 254 K N -0.152 120.423 120.400 0.291 0.000 2.063 254 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 254 K C 2.141 178.868 176.600 0.211 0.000 1.048 254 K CA 1.915 58.382 56.287 0.299 0.000 0.928 254 K CB -0.243 32.411 32.500 0.257 0.000 0.713 254 K HN 0.567 nan 8.250 nan 0.000 0.442 255 E N 0.341 120.651 120.200 0.183 0.000 2.033 255 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 255 E C 1.820 178.528 176.600 0.179 0.000 1.011 255 E CA 1.641 58.133 56.400 0.153 0.000 0.815 255 E CB -0.284 29.497 29.700 0.136 0.000 0.755 255 E HN 0.275 nan 8.360 nan 0.000 0.451 256 F N 1.215 121.200 119.950 0.059 0.000 2.126 256 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 256 F C 1.912 177.733 175.800 0.034 0.000 1.096 256 F CA 1.234 59.258 58.000 0.040 0.000 1.255 256 F CB 0.046 39.069 39.000 0.037 0.000 0.997 256 F HN -0.061 nan 8.300 nan 0.000 0.479 257 L N 0.030 121.221 121.223 -0.053 0.000 2.217 257 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 257 L C 2.618 179.418 176.870 -0.117 0.000 1.107 257 L CA 1.155 55.883 54.840 -0.187 0.000 0.783 257 L CB -0.827 41.194 42.059 -0.064 0.000 0.919 257 L HN 0.291 nan 8.230 nan 0.000 0.442 258 S N -1.331 114.358 115.700 -0.017 0.000 2.447 258 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 258 S C 2.016 176.590 174.600 -0.042 0.000 1.006 258 S CA 1.189 59.389 58.200 0.000 0.000 0.957 258 S CB -0.755 62.470 63.200 0.042 0.000 0.773 258 S HN 0.573 nan 8.310 nan 0.000 0.507 259 T N 0.671 115.176 114.554 -0.083 0.000 2.904 259 T HA 0.214 4.564 4.350 -0.000 0.000 0.267 259 T C 0.933 175.558 174.700 -0.126 0.000 1.059 259 T CA 0.178 62.226 62.100 -0.087 0.000 1.137 259 T CB -0.757 68.073 68.868 -0.064 0.000 0.879 259 T HN 0.374 nan 8.240 nan 0.000 0.467 260 L N 0.000 121.099 121.223 -0.206 0.000 2.949 260 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 260 L CA 0.000 54.723 54.840 -0.195 0.000 0.813 260 L CB 0.000 41.882 42.059 -0.294 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502