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 2plw_1_A DATA FIRST_RESID 2 DATA SEQUENCE YRSRAAYKLI ELDNKYLFLK KNKIILDIGC YPGSWCQVIL ERTKNYKNKI DATA SEQUENCE IGIDKKIMDP IPNVYFIQGE IGKDNMNNIX XXXXXXXXXX NSVDYKLKEI DATA SEQUENCE LQDKKIDIIL SDAAVPCIGN KIDDHLNSCE LTLSITHFME QYINIGGTYI DATA SEQUENCE VKMYLGSQTN NLKTYLKGMF QLVHTTKPKX XXXXSREIYL VCKNFLGR 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.887 175.900 -0.022 0.000 1.272 2 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 2 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 3 R N 0.528 121.108 120.500 0.133 0.000 2.235 3 R HA 0.105 4.435 4.340 -0.018 0.000 0.213 3 R C 0.247 176.565 176.300 0.030 0.000 1.059 3 R CA 1.071 57.189 56.100 0.030 0.000 0.997 3 R CB 0.329 30.596 30.300 -0.054 0.000 0.884 3 R HN 0.354 nan 8.270 nan 0.000 0.462 4 S N -1.185 114.560 115.700 0.075 0.000 2.550 4 S HA 0.283 4.742 4.470 -0.018 0.000 0.270 4 S C 0.017 174.688 174.600 0.118 0.000 1.145 4 S CA -0.899 57.344 58.200 0.071 0.000 0.852 4 S CB 1.588 64.802 63.200 0.023 0.000 1.119 4 S HN 0.069 nan 8.310 nan 0.000 0.465 5 R N 1.505 122.100 120.500 0.158 0.000 2.280 5 R HA 0.082 4.411 4.340 -0.018 0.000 0.207 5 R C 2.133 178.572 176.300 0.231 0.000 1.043 5 R CA 0.928 57.185 56.100 0.262 0.000 1.006 5 R CB -0.434 30.012 30.300 0.244 0.000 0.885 5 R HN 0.675 nan 8.270 nan 0.000 0.467 6 A N 1.619 124.532 122.820 0.155 0.000 2.032 6 A HA -0.198 4.111 4.320 -0.018 0.000 0.221 6 A C 2.391 180.154 177.584 0.299 0.000 1.165 6 A CA 1.660 53.826 52.037 0.215 0.000 0.645 6 A CB -0.493 18.562 19.000 0.092 0.000 0.807 6 A HN 0.384 nan 8.150 nan 0.000 0.453 7 A N -1.043 121.778 122.820 0.001 0.000 1.958 7 A HA -0.215 4.094 4.320 -0.018 0.000 0.221 7 A C 2.004 179.278 177.584 -0.517 0.000 1.178 7 A CA 1.891 53.666 52.037 -0.438 0.000 0.642 7 A CB -0.893 17.295 19.000 -1.353 0.000 0.816 7 A HN 0.649 nan 8.150 nan 0.000 0.453 8 Y N -0.003 120.221 120.300 -0.128 0.000 2.421 8 Y HA -0.099 4.441 4.550 -0.018 0.000 0.292 8 Y C 2.334 178.210 175.900 -0.040 0.000 1.136 8 Y CA 1.431 59.481 58.100 -0.082 0.000 1.255 8 Y CB -0.159 38.295 38.460 -0.010 0.000 0.991 8 Y HN 0.294 nan 8.280 nan 0.000 0.552 9 K N -0.476 120.022 120.400 0.163 0.000 2.057 9 K HA -0.161 4.149 4.320 -0.018 0.000 0.206 9 K C 1.936 178.458 176.600 -0.131 0.000 1.050 9 K CA 1.269 57.645 56.287 0.147 0.000 0.935 9 K CB -0.417 32.320 32.500 0.394 0.000 0.715 9 K HN 0.201 nan 8.250 nan 0.000 0.439 10 L N 1.561 122.527 121.223 -0.427 0.000 2.072 10 L HA -0.070 4.259 4.340 -0.018 0.000 0.205 10 L C 1.915 178.505 176.870 -0.467 0.000 1.079 10 L CA 1.325 55.646 54.840 -0.865 0.000 0.752 10 L CB -0.209 40.864 42.059 -1.643 0.000 0.906 10 L HN 0.095 nan 8.230 nan 0.000 0.436 11 I N -0.293 120.063 120.570 -0.357 0.000 2.151 11 I HA -0.341 3.818 4.170 -0.018 0.000 0.243 11 I C 2.550 178.581 176.117 -0.144 0.000 1.080 11 I CA 1.858 63.022 61.300 -0.227 0.000 1.339 11 I CB -0.404 37.505 38.000 -0.151 0.000 1.039 11 I HN 0.445 nan 8.210 nan 0.000 0.409 12 E N 1.320 121.471 120.200 -0.082 0.000 2.051 12 E HA -0.232 4.108 4.350 -0.018 0.000 0.192 12 E C 2.378 178.954 176.600 -0.039 0.000 0.991 12 E CA 1.269 57.647 56.400 -0.036 0.000 0.799 12 E CB -0.072 29.642 29.700 0.022 0.000 0.748 12 E HN 0.445 nan 8.360 nan 0.000 0.449 13 L N 0.684 121.881 121.223 -0.043 0.000 2.012 13 L HA -0.212 4.117 4.340 -0.018 0.000 0.210 13 L C 2.470 179.438 176.870 0.164 0.000 1.073 13 L CA 1.790 56.707 54.840 0.127 0.000 0.748 13 L CB -0.365 41.694 42.059 -0.002 0.000 0.891 13 L HN 0.237 nan 8.230 nan 0.000 0.431 14 D N -0.502 119.777 120.400 -0.201 0.000 2.149 14 D HA -0.163 4.467 4.640 -0.018 0.000 0.201 14 D C 1.916 178.012 176.300 -0.340 0.000 0.972 14 D CA 0.807 54.425 54.000 -0.638 0.000 0.835 14 D CB 0.068 40.384 40.800 -0.806 0.000 0.966 14 D HN 0.120 nan 8.370 nan 0.000 0.476 15 N N 0.161 118.733 118.700 -0.214 0.000 2.149 15 N HA -0.161 4.568 4.740 -0.018 0.000 0.188 15 N C 1.527 176.933 175.510 -0.173 0.000 1.019 15 N CA 0.847 53.800 53.050 -0.161 0.000 0.857 15 N CB -0.146 38.273 38.487 -0.114 0.000 0.997 15 N HN 0.326 nan 8.380 nan 0.000 0.426 16 K N -0.805 119.470 120.400 -0.209 0.000 2.128 16 K HA 0.007 4.316 4.320 -0.018 0.000 0.202 16 K C 0.878 177.184 176.600 -0.489 0.000 1.050 16 K CA 0.723 56.765 56.287 -0.408 0.000 0.966 16 K CB 0.080 32.221 32.500 -0.598 0.000 0.759 16 K HN 0.122 nan 8.250 nan 0.000 0.454 17 Y N 0.556 120.848 120.300 -0.013 0.000 2.449 17 Y HA 0.247 4.786 4.550 -0.019 0.000 0.254 17 Y C -0.187 175.762 175.900 0.082 0.000 1.140 17 Y CA -0.522 57.622 58.100 0.073 0.000 1.272 17 Y CB 0.580 39.166 38.460 0.209 0.000 1.114 17 Y HN -0.125 nan 8.280 nan 0.000 0.525 18 L N 1.748 122.955 121.223 -0.026 0.000 3.844 18 L HA -0.287 4.042 4.340 -0.018 0.000 0.580 18 L C -0.158 176.694 176.870 -0.031 0.000 1.156 18 L CA 0.951 55.708 54.840 -0.137 0.000 0.848 18 L CB -1.919 40.102 42.059 -0.063 0.000 1.283 18 L HN 0.513 nan 8.230 nan 0.000 0.803 19 F N -1.447 118.518 119.950 0.026 0.000 2.752 19 F HA 0.348 4.863 4.527 -0.019 0.000 0.310 19 F C 1.056 176.871 175.800 0.026 0.000 1.097 19 F CA -0.603 57.415 58.000 0.029 0.000 1.238 19 F CB -0.090 38.925 39.000 0.024 0.000 1.061 19 F HN 0.017 nan 8.300 nan 0.000 0.591 20 L N 3.374 124.471 121.223 -0.210 0.000 2.342 20 L HA 0.362 4.691 4.340 -0.018 0.000 0.285 20 L C -0.278 176.618 176.870 0.044 0.000 1.095 20 L CA 0.266 55.088 54.840 -0.031 0.000 0.843 20 L CB 0.285 42.259 42.059 -0.142 0.000 1.201 20 L HN 0.153 nan 8.230 nan 0.000 0.445 21 K N 2.684 123.137 120.400 0.089 0.000 2.444 21 K HA 0.421 4.730 4.320 -0.018 0.000 0.252 21 K C -0.774 175.798 176.600 -0.046 0.000 0.993 21 K CA -1.141 55.155 56.287 0.015 0.000 0.847 21 K CB 2.492 34.983 32.500 -0.015 0.000 1.340 21 K HN 0.370 nan 8.250 nan 0.000 0.446 22 K N 0.839 120.994 120.400 -0.408 0.000 2.319 22 K HA 0.059 4.368 4.320 -0.018 0.000 0.265 22 K C 0.114 176.630 176.600 -0.140 0.000 1.000 22 K CA -0.242 55.778 56.287 -0.446 0.000 0.943 22 K CB 0.212 32.183 32.500 -0.881 0.000 0.950 22 K HN 0.606 nan 8.250 nan 0.000 0.485 23 N N 0.602 119.278 118.700 -0.040 0.000 2.740 23 N HA -0.138 4.591 4.740 -0.018 0.000 0.248 23 N C -1.570 173.951 175.510 0.019 0.000 1.062 23 N CA 0.842 53.891 53.050 -0.002 0.000 0.704 23 N CB -0.474 37.997 38.487 -0.026 0.000 0.968 23 N HN 0.641 nan 8.380 nan 0.000 0.547 24 K N 0.448 120.876 120.400 0.047 0.000 2.259 24 K HA 0.477 4.787 4.320 -0.018 0.000 0.249 24 K C 0.372 177.019 176.600 0.078 0.000 0.942 24 K CA -0.690 55.635 56.287 0.063 0.000 0.816 24 K CB 1.500 34.049 32.500 0.082 0.000 1.155 24 K HN 0.177 nan 8.250 nan 0.000 0.428 25 I N 3.573 124.183 120.570 0.068 0.000 2.342 25 I HA 0.330 4.489 4.170 -0.018 0.000 0.291 25 I C -0.026 176.142 176.117 0.084 0.000 1.010 25 I CA -0.606 60.735 61.300 0.070 0.000 1.308 25 I CB 0.588 38.611 38.000 0.038 0.000 1.400 25 I HN 0.307 nan 8.210 nan 0.000 0.488 26 I N 7.125 127.759 120.570 0.106 0.000 2.466 26 I HA 0.337 4.496 4.170 -0.018 0.000 0.289 26 I C -0.893 175.303 176.117 0.132 0.000 1.026 26 I CA -0.687 60.689 61.300 0.127 0.000 1.078 26 I CB 2.128 40.217 38.000 0.149 0.000 1.249 26 I HN 0.337 nan 8.210 nan 0.000 0.429 27 L N 5.964 127.267 121.223 0.133 0.000 2.341 27 L HA 0.586 4.915 4.340 -0.018 0.000 0.278 27 L C -1.067 175.913 176.870 0.183 0.000 1.005 27 L CA 0.026 54.952 54.840 0.142 0.000 0.818 27 L CB 1.590 43.724 42.059 0.125 0.000 1.259 27 L HN 0.495 nan 8.230 nan 0.000 0.418 28 D N 5.082 125.596 120.400 0.190 0.000 2.461 28 D HA 0.372 5.001 4.640 -0.018 0.000 0.240 28 D C -0.768 175.629 176.300 0.161 0.000 1.094 28 D CA -0.118 54.020 54.000 0.229 0.000 0.868 28 D CB 0.545 41.504 40.800 0.265 0.000 1.062 28 D HN 0.480 nan 8.370 nan 0.000 0.530 29 I N 2.473 123.124 120.570 0.135 0.000 2.396 29 I HA 0.426 4.585 4.170 -0.018 0.000 0.292 29 I C 1.295 177.414 176.117 0.003 0.000 0.999 29 I CA -0.553 60.783 61.300 0.059 0.000 1.310 29 I CB 1.667 39.707 38.000 0.066 0.000 1.404 29 I HN 0.701 nan 8.210 nan 0.000 0.496 30 G N 4.293 113.090 108.800 -0.005 0.000 2.326 30 G HA2 -0.246 3.703 3.960 -0.018 0.000 0.286 30 G HA3 -0.246 3.703 3.960 -0.018 0.000 0.286 30 G C 0.603 175.488 174.900 -0.025 0.000 1.096 30 G CA 0.147 45.230 45.100 -0.028 0.000 1.003 30 G HN 0.968 nan 8.290 nan 0.000 0.503 31 C N -2.109 117.240 119.300 0.082 0.000 2.514 31 C HA 0.459 4.909 4.460 -0.018 0.000 0.271 31 C C 1.491 176.517 174.990 0.060 0.000 1.399 31 C CA -0.532 58.535 59.018 0.082 0.000 1.765 31 C CB -1.171 26.681 27.740 0.186 0.000 1.893 31 C HN 0.822 nan 8.230 nan 0.000 0.531 32 Y N 4.251 124.547 120.300 -0.008 0.000 2.511 32 Y HA 0.302 4.842 4.550 -0.018 0.000 0.332 32 Y C -0.788 175.076 175.900 -0.060 0.000 1.177 32 Y CA -1.439 56.635 58.100 -0.044 0.000 1.422 32 Y CB 0.730 39.172 38.460 -0.030 0.000 1.271 32 Y HN 0.166 nan 8.280 nan 0.000 0.550 33 P HA 0.195 nan 4.420 nan 0.000 0.245 33 P C 0.312 177.324 177.300 -0.479 0.000 1.203 33 P CA 1.269 63.695 63.100 -1.123 0.000 0.792 33 P CB 0.699 31.874 31.700 -0.874 0.000 0.997 34 G N 0.227 108.891 108.800 -0.227 0.000 2.276 34 G HA2 -0.189 3.760 3.960 -0.018 0.000 0.177 34 G HA3 -0.189 3.760 3.960 -0.018 0.000 0.177 34 G C 0.946 175.855 174.900 0.015 0.000 1.017 34 G CA 0.368 45.417 45.100 -0.084 0.000 0.750 34 G HN 0.394 nan 8.290 nan 0.000 0.506 35 S N -1.011 114.707 115.700 0.031 0.000 2.406 35 S HA -0.052 4.407 4.470 -0.018 0.000 0.228 35 S C 1.822 176.518 174.600 0.160 0.000 1.020 35 S CA 1.640 59.892 58.200 0.086 0.000 0.965 35 S CB -0.323 62.898 63.200 0.035 0.000 0.798 35 S HN 0.410 nan 8.310 nan 0.000 0.488 36 W N 1.493 122.742 121.300 -0.085 0.000 2.388 36 W HA 0.108 4.757 4.660 -0.018 0.000 0.294 36 W C 2.860 179.368 176.519 -0.018 0.000 1.212 36 W CA -0.687 56.620 57.345 -0.063 0.000 1.271 36 W CB -1.465 27.986 29.460 -0.016 0.000 1.126 36 W HN 0.350 nan 8.180 nan 0.000 0.535 37 C N -0.542 118.899 119.300 0.234 0.000 2.429 37 C HA -0.216 4.234 4.460 -0.018 0.000 0.277 37 C C 2.575 177.627 174.990 0.103 0.000 1.262 37 C CA 1.195 60.305 59.018 0.153 0.000 1.733 37 C CB -1.194 26.623 27.740 0.128 0.000 2.010 37 C HN 0.409 nan 8.230 nan 0.000 0.483 38 Q N -0.184 119.678 119.800 0.103 0.000 2.084 38 Q HA -0.160 4.170 4.340 -0.018 0.000 0.202 38 Q C 2.321 178.388 176.000 0.111 0.000 0.978 38 Q CA 1.521 57.392 55.803 0.114 0.000 0.844 38 Q CB -0.265 28.591 28.738 0.198 0.000 0.898 38 Q HN 0.576 nan 8.270 nan 0.000 0.426 39 V N 1.060 121.000 119.914 0.044 0.000 2.343 39 V HA -0.261 3.848 4.120 -0.018 0.000 0.247 39 V C 2.126 178.194 176.094 -0.044 0.000 1.051 39 V CA 1.589 63.859 62.300 -0.050 0.000 1.036 39 V CB -0.450 31.211 31.823 -0.270 0.000 0.654 39 V HN 0.342 nan 8.190 nan 0.000 0.451 40 I N -0.533 120.028 120.570 -0.015 0.000 2.208 40 I HA -0.280 3.879 4.170 -0.018 0.000 0.245 40 I C 2.344 178.473 176.117 0.020 0.000 1.097 40 I CA 1.572 62.880 61.300 0.013 0.000 1.363 40 I CB -0.371 37.673 38.000 0.074 0.000 1.051 40 I HN 0.253 nan 8.210 nan 0.000 0.413 41 L N 0.302 121.543 121.223 0.029 0.000 2.012 41 L HA -0.246 4.084 4.340 -0.018 0.000 0.210 41 L C 2.578 179.435 176.870 -0.023 0.000 1.073 41 L CA 1.629 56.476 54.840 0.012 0.000 0.748 41 L CB -0.596 41.474 42.059 0.017 0.000 0.891 41 L HN 0.257 nan 8.230 nan 0.000 0.431 42 E N -0.257 119.933 120.200 -0.017 0.000 2.058 42 E HA -0.218 4.121 4.350 -0.018 0.000 0.194 42 E C 2.272 178.818 176.600 -0.091 0.000 0.997 42 E CA 1.093 57.467 56.400 -0.042 0.000 0.801 42 E CB -0.038 29.662 29.700 0.001 0.000 0.746 42 E HN 0.402 nan 8.360 nan 0.000 0.450 43 R N 0.103 120.552 120.500 -0.085 0.000 2.276 43 R HA -0.018 4.311 4.340 -0.018 0.000 0.203 43 R C 1.508 177.718 176.300 -0.150 0.000 1.017 43 R CA 1.354 57.387 56.100 -0.112 0.000 1.010 43 R CB 0.104 30.341 30.300 -0.106 0.000 0.900 43 R HN 0.192 nan 8.270 nan 0.000 0.469 44 T N -3.310 111.166 114.554 -0.129 0.000 3.266 44 T HA 0.243 4.583 4.350 -0.018 0.000 0.278 44 T C 1.562 176.095 174.700 -0.280 0.000 1.010 44 T CA 0.199 62.215 62.100 -0.141 0.000 0.909 44 T CB 0.876 69.819 68.868 0.125 0.000 1.122 44 T HN 0.063 nan 8.240 nan 0.000 0.536 45 K N 2.731 122.938 120.400 -0.321 0.000 2.044 45 K HA -0.130 4.179 4.320 -0.018 0.000 0.210 45 K C 1.427 177.921 176.600 -0.178 0.000 1.049 45 K CA 2.043 58.209 56.287 -0.203 0.000 0.927 45 K CB -1.260 31.136 32.500 -0.172 0.000 0.713 45 K HN 0.786 nan 8.250 nan 0.000 0.443 46 N N -0.895 117.632 118.700 -0.289 0.000 2.389 46 N HA 0.251 4.980 4.740 -0.018 0.000 0.260 46 N C -0.855 174.704 175.510 0.082 0.000 1.191 46 N CA -0.377 52.611 53.050 -0.104 0.000 0.885 46 N CB 0.368 38.809 38.487 -0.078 0.000 1.162 46 N HN 0.603 nan 8.380 nan 0.000 0.512 47 Y N 0.446 120.751 120.300 0.007 0.000 2.528 47 Y HA 0.342 4.883 4.550 -0.015 0.000 0.335 47 Y C 0.423 176.336 175.900 0.021 0.000 1.093 47 Y CA -1.594 56.513 58.100 0.013 0.000 1.134 47 Y CB 1.431 39.899 38.460 0.013 0.000 1.253 47 Y HN -0.176 nan 8.280 nan 0.000 0.478 48 K N 2.283 122.801 120.400 0.196 0.000 2.258 48 K HA 0.329 4.639 4.320 -0.018 0.000 0.284 48 K C -1.546 175.129 176.600 0.125 0.000 1.051 48 K CA 0.004 56.364 56.287 0.123 0.000 0.923 48 K CB 0.381 32.929 32.500 0.080 0.000 1.046 48 K HN 0.756 nan 8.250 nan 0.000 0.474 49 N N 2.429 121.203 118.700 0.124 0.000 2.708 49 N HA 0.298 5.028 4.740 -0.018 0.000 0.257 49 N C -1.947 173.646 175.510 0.138 0.000 1.373 49 N CA -0.936 52.189 53.050 0.125 0.000 0.843 49 N CB 1.725 40.297 38.487 0.142 0.000 1.503 49 N HN 0.345 nan 8.380 nan 0.000 0.504 50 K N 1.063 121.551 120.400 0.146 0.000 2.323 50 K HA 0.571 4.880 4.320 -0.018 0.000 0.259 50 K C -1.134 175.587 176.600 0.202 0.000 0.947 50 K CA -0.403 56.011 56.287 0.212 0.000 0.819 50 K CB 1.504 34.094 32.500 0.151 0.000 1.109 50 K HN 0.396 nan 8.250 nan 0.000 0.429 51 I N 5.158 125.881 120.570 0.254 0.000 2.362 51 I HA 0.394 4.553 4.170 -0.018 0.000 0.289 51 I C -0.497 175.792 176.117 0.287 0.000 0.994 51 I CA -0.670 60.759 61.300 0.216 0.000 1.158 51 I CB 1.158 39.254 38.000 0.160 0.000 1.315 51 I HN 0.376 nan 8.210 nan 0.000 0.451 52 I N 5.007 125.711 120.570 0.224 0.000 2.509 52 I HA 0.615 4.774 4.170 -0.018 0.000 0.293 52 I C 0.330 176.559 176.117 0.187 0.000 1.020 52 I CA -0.484 60.944 61.300 0.214 0.000 1.088 52 I CB 2.102 40.163 38.000 0.103 0.000 1.267 52 I HN 0.608 nan 8.210 nan 0.000 0.430 53 G N 6.326 115.257 108.800 0.218 0.000 2.461 53 G HA2 0.817 4.766 3.960 -0.018 0.000 0.323 53 G HA3 0.817 4.766 3.960 -0.018 0.000 0.323 53 G C -1.021 173.969 174.900 0.151 0.000 1.229 53 G CA -0.445 44.802 45.100 0.245 0.000 0.941 53 G HN 0.465 nan 8.290 nan 0.000 0.477 54 I N 1.574 122.198 120.570 0.091 0.000 2.498 54 I HA 0.436 4.595 4.170 -0.018 0.000 0.290 54 I C -1.226 174.931 176.117 0.067 0.000 1.032 54 I CA -0.653 60.606 61.300 -0.069 0.000 1.073 54 I CB 2.475 40.388 38.000 -0.144 0.000 1.251 54 I HN 0.349 nan 8.210 nan 0.000 0.426 55 D N 4.634 125.102 120.400 0.113 0.000 2.655 55 D HA 0.171 4.800 4.640 -0.018 0.000 0.229 55 D C 0.165 176.530 176.300 0.107 0.000 1.229 55 D CA -0.459 53.640 54.000 0.165 0.000 0.807 55 D CB 2.404 43.400 40.800 0.327 0.000 1.514 55 D HN 0.618 nan 8.370 nan 0.000 0.444 56 K N 1.021 121.443 120.400 0.036 0.000 2.211 56 K HA 0.024 4.333 4.320 -0.018 0.000 0.203 56 K C 0.334 176.955 176.600 0.035 0.000 1.050 56 K CA 0.593 56.885 56.287 0.008 0.000 0.945 56 K CB 0.285 32.768 32.500 -0.029 0.000 0.732 56 K HN 0.066 nan 8.250 nan 0.000 0.451 57 K N 1.464 121.880 120.400 0.026 0.000 2.143 57 K HA 0.295 4.604 4.320 -0.018 0.000 0.272 57 K C -0.313 176.371 176.600 0.140 0.000 1.001 57 K CA -0.589 55.659 56.287 -0.064 0.000 0.915 57 K CB 1.488 33.724 32.500 -0.442 0.000 1.047 57 K HN 0.000 nan 8.250 nan 0.000 0.458 58 I N 3.727 124.357 120.570 0.100 0.000 2.517 58 I HA 0.035 4.195 4.170 -0.018 0.000 0.285 58 I C 0.467 176.571 176.117 -0.021 0.000 1.106 58 I CA 0.190 61.563 61.300 0.122 0.000 1.402 58 I CB 0.445 38.514 38.000 0.115 0.000 1.399 58 I HN 0.475 nan 8.210 nan 0.000 0.535 59 M N 5.915 125.169 119.600 -0.576 0.000 2.318 59 M HA 0.291 4.760 4.480 -0.018 0.000 0.347 59 M C -0.639 175.421 176.300 -0.400 0.000 1.175 59 M CA -0.579 54.444 55.300 -0.462 0.000 1.075 59 M CB 0.874 32.998 32.600 -0.794 0.000 1.614 59 M HN 0.400 nan 8.290 nan 0.000 0.456 60 D N 5.634 125.898 120.400 -0.227 0.000 2.455 60 D HA 0.206 4.835 4.640 -0.018 0.000 0.241 60 D C -2.252 173.947 176.300 -0.169 0.000 1.138 60 D CA -0.606 53.301 54.000 -0.155 0.000 0.877 60 D CB 0.353 41.087 40.800 -0.111 0.000 1.187 60 D HN 0.388 nan 8.370 nan 0.000 0.451 61 P HA 0.115 nan 4.420 nan 0.000 0.268 61 P C -0.331 176.931 177.300 -0.064 0.000 1.208 61 P CA 0.186 63.244 63.100 -0.071 0.000 0.777 61 P CB 0.553 32.236 31.700 -0.029 0.000 0.875 62 I N 3.431 123.974 120.570 -0.045 0.000 2.436 62 I HA 0.303 4.463 4.170 -0.018 0.000 0.289 62 I C -2.253 173.842 176.117 -0.037 0.000 1.010 62 I CA -2.777 58.501 61.300 -0.036 0.000 1.098 62 I CB 1.986 39.974 38.000 -0.021 0.000 1.266 62 I HN 0.135 nan 8.210 nan 0.000 0.434 63 P HA 0.096 nan 4.420 nan 0.000 0.265 63 P C -0.390 176.873 177.300 -0.062 0.000 1.193 63 P CA 0.366 63.435 63.100 -0.050 0.000 0.765 63 P CB 0.130 31.806 31.700 -0.040 0.000 0.823 64 N N -1.147 117.491 118.700 -0.104 0.000 2.782 64 N HA -0.121 4.608 4.740 -0.018 0.000 0.251 64 N C -0.890 174.536 175.510 -0.140 0.000 1.101 64 N CA 0.180 53.150 53.050 -0.133 0.000 0.764 64 N CB -1.459 36.989 38.487 -0.064 0.000 1.122 64 N HN 0.111 nan 8.380 nan 0.000 0.561 65 V N 0.958 120.791 119.914 -0.135 0.000 2.540 65 V HA 0.405 4.514 4.120 -0.018 0.000 0.302 65 V C -0.320 175.729 176.094 -0.075 0.000 1.035 65 V CA -0.734 61.538 62.300 -0.047 0.000 0.873 65 V CB 1.110 32.962 31.823 0.048 0.000 0.992 65 V HN 0.060 nan 8.190 nan 0.000 0.428 66 Y N 4.250 124.613 120.300 0.105 0.000 2.327 66 Y HA 0.524 5.064 4.550 -0.017 0.000 0.336 66 Y C -0.213 175.790 175.900 0.171 0.000 1.035 66 Y CA -0.209 57.957 58.100 0.111 0.000 1.165 66 Y CB 1.074 39.574 38.460 0.066 0.000 1.181 66 Y HN 0.624 nan 8.280 nan 0.000 0.494 67 F N 4.616 124.663 119.950 0.161 0.000 2.480 67 F HA 0.735 5.252 4.527 -0.018 0.000 0.329 67 F C -1.166 174.691 175.800 0.094 0.000 1.091 67 F CA -1.669 56.396 58.000 0.108 0.000 0.972 67 F CB 0.786 39.831 39.000 0.074 0.000 1.150 67 F HN 0.316 nan 8.300 nan 0.000 0.467 68 I N 5.307 125.297 120.570 -0.967 0.000 2.468 68 I HA 0.225 4.384 4.170 -0.018 0.000 0.285 68 I C -0.799 174.607 176.117 -1.185 0.000 1.039 68 I CA -0.713 60.116 61.300 -0.786 0.000 1.074 68 I CB 1.860 39.645 38.000 -0.360 0.000 1.228 68 I HN 0.566 nan 8.210 nan 0.000 0.436 69 Q N 5.028 124.326 119.800 -0.838 0.000 2.296 69 Q HA 0.613 4.942 4.340 -0.018 0.000 0.262 69 Q C -0.392 175.474 176.000 -0.223 0.000 0.981 69 Q CA -0.193 55.370 55.803 -0.401 0.000 0.905 69 Q CB 1.324 30.056 28.738 -0.011 0.000 1.186 69 Q HN 0.918 nan 8.270 nan 0.000 0.399 70 G N 2.874 111.574 108.800 -0.166 0.000 2.442 70 G HA2 0.091 4.040 3.960 -0.018 0.000 0.296 70 G HA3 0.091 4.040 3.960 -0.018 0.000 0.296 70 G C -1.990 172.835 174.900 -0.125 0.000 1.564 70 G CA -0.806 44.214 45.100 -0.134 0.000 0.828 70 G HN 0.611 nan 8.290 nan 0.000 0.571 71 E N 1.700 121.838 120.200 -0.104 0.000 2.081 71 E HA 0.385 4.724 4.350 -0.018 0.000 0.276 71 E C 0.305 176.820 176.600 -0.141 0.000 0.950 71 E CA -0.828 55.512 56.400 -0.101 0.000 0.776 71 E CB 0.579 30.241 29.700 -0.064 0.000 1.094 71 E HN 0.297 nan 8.360 nan 0.000 0.402 72 I N 4.032 124.481 120.570 -0.201 0.000 2.710 72 I HA 0.058 4.218 4.170 -0.018 0.000 0.286 72 I C 1.535 177.580 176.117 -0.120 0.000 1.181 72 I CA 1.376 62.513 61.300 -0.272 0.000 1.430 72 I CB 0.308 38.065 38.000 -0.406 0.000 1.367 72 I HN 1.015 nan 8.210 nan 0.000 0.577 73 G N 5.300 114.062 108.800 -0.063 0.000 2.194 73 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.236 73 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.236 73 G C 0.922 175.817 174.900 -0.009 0.000 0.987 73 G CA 0.504 45.602 45.100 -0.004 0.000 0.635 73 G HN 0.651 nan 8.290 nan 0.000 0.520 74 K N -0.841 119.544 120.400 -0.026 0.000 2.757 74 K HA 0.129 4.438 4.320 -0.018 0.000 0.201 74 K C 0.744 177.338 176.600 -0.011 0.000 1.495 74 K CA 0.435 56.713 56.287 -0.016 0.000 1.090 74 K CB 0.171 32.656 32.500 -0.025 0.000 1.796 74 K HN 0.022 nan 8.250 nan 0.000 0.523 75 D N 2.163 122.542 120.400 -0.035 0.000 2.340 75 D HA -0.027 4.603 4.640 -0.018 0.000 0.220 75 D C -0.071 176.221 176.300 -0.013 0.000 1.039 75 D CA 0.242 54.226 54.000 -0.028 0.000 0.866 75 D CB 0.061 40.828 40.800 -0.055 0.000 0.913 75 D HN 0.338 nan 8.370 nan 0.000 0.523 76 N N 0.502 119.197 118.700 -0.008 0.000 2.492 76 N HA 0.077 4.807 4.740 -0.018 0.000 0.289 76 N C 0.688 176.269 175.510 0.118 0.000 1.133 76 N CA -0.458 52.641 53.050 0.082 0.000 0.961 76 N CB 2.160 40.747 38.487 0.166 0.000 1.186 76 N HN -0.225 nan 8.380 nan 0.000 0.493 77 M N 0.750 120.437 119.600 0.146 0.000 2.236 77 M HA 0.072 4.542 4.480 -0.018 0.000 0.266 77 M C -0.032 176.346 176.300 0.129 0.000 1.070 77 M CA 1.023 56.397 55.300 0.122 0.000 1.137 77 M CB -0.550 32.123 32.600 0.122 0.000 1.378 77 M HN 0.672 nan 8.290 nan 0.000 0.426 78 N N 1.728 120.533 118.700 0.175 0.000 2.527 78 N HA 0.214 4.943 4.740 -0.018 0.000 0.236 78 N C -1.645 174.063 175.510 0.330 0.000 0.999 78 N CA -0.100 53.075 53.050 0.209 0.000 0.935 78 N CB 0.060 38.643 38.487 0.161 0.000 1.132 78 N HN 0.277 nan 8.380 nan 0.000 0.511 79 N N 1.505 120.315 118.700 0.184 0.000 2.619 79 N HA 0.464 5.193 4.740 -0.018 0.000 0.294 79 N C 0.760 176.038 175.510 -0.386 0.000 1.279 79 N CA -0.436 52.627 53.050 0.023 0.000 0.867 79 N CB 0.503 39.001 38.487 0.018 0.000 1.329 79 N HN 0.329 nan 8.380 nan 0.000 0.557 93 S N 0.039 115.815 115.700 0.127 0.000 2.345 93 S HA -0.037 4.422 4.470 -0.018 0.000 0.220 93 S C 1.872 176.508 174.600 0.060 0.000 1.031 93 S CA 1.489 59.746 58.200 0.094 0.000 0.996 93 S CB -0.731 62.490 63.200 0.035 0.000 0.882 93 S HN -0.002 nan 8.310 nan 0.000 0.445 94 V N 3.498 123.416 119.914 0.008 0.000 2.332 94 V HA -0.208 3.902 4.120 -0.018 0.000 0.248 94 V C 2.518 178.593 176.094 -0.033 0.000 1.055 94 V CA 2.265 64.534 62.300 -0.051 0.000 1.038 94 V CB -0.884 30.872 31.823 -0.113 0.000 0.651 94 V HN 0.554 nan 8.190 nan 0.000 0.450 95 D N -1.102 119.310 120.400 0.019 0.000 2.117 95 D HA -0.208 4.421 4.640 -0.018 0.000 0.197 95 D C 2.068 178.266 176.300 -0.170 0.000 0.987 95 D CA 1.715 55.693 54.000 -0.036 0.000 0.829 95 D CB -0.174 40.613 40.800 -0.022 0.000 0.961 95 D HN 0.544 nan 8.370 nan 0.000 0.460 96 Y N 1.409 121.729 120.300 0.032 0.000 2.314 96 Y HA -0.067 4.474 4.550 -0.016 0.000 0.293 96 Y C 2.496 178.392 175.900 -0.008 0.000 1.129 96 Y CA 0.839 58.950 58.100 0.017 0.000 1.201 96 Y CB 0.105 38.574 38.460 0.015 0.000 0.999 96 Y HN -0.135 nan 8.280 nan 0.000 0.541 97 K N 0.050 120.498 120.400 0.080 0.000 2.057 97 K HA -0.151 4.158 4.320 -0.018 0.000 0.206 97 K C 1.907 178.476 176.600 -0.052 0.000 1.050 97 K CA 1.318 57.611 56.287 0.010 0.000 0.935 97 K CB -0.366 32.118 32.500 -0.027 0.000 0.715 97 K HN 0.294 nan 8.250 nan 0.000 0.439 98 L N 1.298 122.462 121.223 -0.098 0.000 2.042 98 L HA -0.221 4.108 4.340 -0.018 0.000 0.210 98 L C 2.629 179.442 176.870 -0.095 0.000 1.076 98 L CA 1.341 56.093 54.840 -0.146 0.000 0.749 98 L CB -0.380 41.513 42.059 -0.277 0.000 0.893 98 L HN 0.186 nan 8.230 nan 0.000 0.432 99 K N 0.368 120.729 120.400 -0.065 0.000 2.063 99 K HA -0.230 4.079 4.320 -0.018 0.000 0.208 99 K C 1.963 178.554 176.600 -0.014 0.000 1.048 99 K CA 1.586 57.851 56.287 -0.037 0.000 0.928 99 K CB -0.021 32.443 32.500 -0.060 0.000 0.713 99 K HN 0.306 nan 8.250 nan 0.000 0.442 100 E N 0.157 120.359 120.200 0.005 0.000 2.097 100 E HA -0.221 4.119 4.350 -0.018 0.000 0.196 100 E C 1.991 178.558 176.600 -0.055 0.000 1.000 100 E CA 1.654 58.056 56.400 0.003 0.000 0.804 100 E CB -0.079 29.633 29.700 0.020 0.000 0.740 100 E HN 0.409 nan 8.360 nan 0.000 0.454 101 I N 0.064 120.557 120.570 -0.129 0.000 2.429 101 I HA -0.178 3.982 4.170 -0.018 0.000 0.247 101 I C 2.135 178.136 176.117 -0.192 0.000 1.099 101 I CA 0.643 61.782 61.300 -0.269 0.000 1.422 101 I CB 0.037 37.752 38.000 -0.474 0.000 1.112 101 I HN 0.038 nan 8.210 nan 0.000 0.430 102 L N -0.613 120.534 121.223 -0.127 0.000 2.307 102 L HA -0.020 4.309 4.340 -0.018 0.000 0.211 102 L C 1.480 178.325 176.870 -0.041 0.000 1.099 102 L CA 0.134 54.929 54.840 -0.075 0.000 0.816 102 L CB -0.272 41.761 42.059 -0.043 0.000 0.952 102 L HN 0.297 nan 8.230 nan 0.000 0.455 103 Q N 0.087 119.867 119.800 -0.032 0.000 2.210 103 Q HA -0.355 3.974 4.340 -0.018 0.000 0.400 103 Q C 0.656 176.647 176.000 -0.016 0.000 0.660 103 Q CA 2.322 58.116 55.803 -0.015 0.000 0.981 103 Q CB -1.345 27.388 28.738 -0.009 0.000 2.203 103 Q HN 0.387 nan 8.270 nan 0.000 0.888 104 D N 1.648 122.038 120.400 -0.016 0.000 2.368 104 D HA 0.190 4.820 4.640 -0.018 0.000 0.218 104 D C -0.081 176.203 176.300 -0.026 0.000 1.112 104 D CA 0.209 54.196 54.000 -0.023 0.000 0.834 104 D CB 0.311 41.100 40.800 -0.019 0.000 0.953 104 D HN 0.146 nan 8.370 nan 0.000 0.505 105 K N 0.704 121.091 120.400 -0.021 0.000 2.098 105 K HA 0.376 4.685 4.320 -0.018 0.000 0.258 105 K C 0.538 177.128 176.600 -0.017 0.000 0.973 105 K CA -0.476 55.799 56.287 -0.019 0.000 0.898 105 K CB 2.139 34.630 32.500 -0.014 0.000 1.057 105 K HN -0.227 nan 8.250 nan 0.000 0.447 106 K N 1.209 121.594 120.400 -0.025 0.000 2.267 106 K HA 0.479 4.788 4.320 -0.018 0.000 0.236 106 K C -0.146 176.446 176.600 -0.014 0.000 1.030 106 K CA -0.776 55.495 56.287 -0.028 0.000 0.930 106 K CB 0.892 33.345 32.500 -0.079 0.000 1.182 106 K HN 0.382 nan 8.250 nan 0.000 0.474 107 I N 1.620 122.178 120.570 -0.021 0.000 2.354 107 I HA 0.059 4.218 4.170 -0.018 0.000 0.292 107 I C 0.582 176.699 176.117 0.001 0.000 0.989 107 I CA -0.328 60.970 61.300 -0.003 0.000 1.188 107 I CB 1.492 39.490 38.000 -0.004 0.000 1.342 107 I HN 0.572 nan 8.210 nan 0.000 0.457 108 D N 5.948 126.367 120.400 0.033 0.000 2.194 108 D HA 0.122 4.751 4.640 -0.018 0.000 0.204 108 D C 0.431 176.779 176.300 0.081 0.000 0.964 108 D CA 1.512 55.545 54.000 0.055 0.000 0.846 108 D CB 0.738 41.577 40.800 0.065 0.000 0.962 108 D HN 0.351 nan 8.370 nan 0.000 0.490 109 I N 1.261 121.884 120.570 0.088 0.000 2.500 109 I HA 0.295 4.454 4.170 -0.018 0.000 0.286 109 I C -0.772 175.408 176.117 0.106 0.000 1.063 109 I CA -0.452 60.907 61.300 0.098 0.000 1.062 109 I CB 2.586 40.667 38.000 0.134 0.000 1.223 109 I HN -0.306 nan 8.210 nan 0.000 0.435 110 I N 7.086 127.733 120.570 0.129 0.000 2.382 110 I HA 0.455 4.615 4.170 -0.018 0.000 0.286 110 I C -0.706 175.554 176.117 0.238 0.000 1.002 110 I CA -0.483 60.936 61.300 0.198 0.000 1.135 110 I CB 1.506 39.623 38.000 0.195 0.000 1.288 110 I HN 0.314 nan 8.210 nan 0.000 0.448 111 L N 5.156 126.509 121.223 0.217 0.000 2.334 111 L HA 0.598 4.928 4.340 -0.018 0.000 0.276 111 L C -0.080 176.953 176.870 0.272 0.000 1.014 111 L CA -0.532 54.446 54.840 0.229 0.000 0.815 111 L CB 1.972 44.224 42.059 0.320 0.000 1.268 111 L HN 0.497 nan 8.230 nan 0.000 0.428 112 S N 0.214 116.054 115.700 0.234 0.000 2.707 112 S HA 0.276 4.735 4.470 -0.018 0.000 0.303 112 S C -0.485 174.145 174.600 0.050 0.000 1.132 112 S CA -0.551 57.727 58.200 0.129 0.000 1.046 112 S CB 1.336 64.614 63.200 0.129 0.000 1.004 112 S HN 0.705 nan 8.310 nan 0.000 0.483 113 D N 3.670 123.929 120.400 -0.235 0.000 2.424 113 D HA 0.426 5.055 4.640 -0.018 0.000 0.220 113 D C 0.674 176.812 176.300 -0.269 0.000 1.150 113 D CA -0.108 53.642 54.000 -0.418 0.000 0.831 113 D CB 0.466 40.533 40.800 -1.221 0.000 0.981 113 D HN 0.704 nan 8.370 nan 0.000 0.500 114 A N 0.254 122.978 122.820 -0.159 0.000 2.386 114 A HA 0.667 4.976 4.320 -0.018 0.000 0.248 114 A C 0.162 177.661 177.584 -0.142 0.000 1.082 114 A CA 0.114 52.078 52.037 -0.122 0.000 0.789 114 A CB 0.553 19.510 19.000 -0.071 0.000 1.025 114 A HN 0.309 nan 8.150 nan 0.000 0.490 115 A N 0.591 123.341 122.820 -0.117 0.000 2.594 115 A HA 0.639 4.949 4.320 -0.018 0.000 0.295 115 A C -0.473 177.090 177.584 -0.036 0.000 1.071 115 A CA -0.089 51.874 52.037 -0.124 0.000 0.685 115 A CB 0.945 19.836 19.000 -0.182 0.000 1.285 115 A HN 1.978 nan 8.150 nan 0.000 0.405 116 V N -0.311 119.614 119.914 0.019 0.000 2.539 116 V HA 0.622 4.731 4.120 -0.018 0.000 0.292 116 V C -2.459 173.689 176.094 0.091 0.000 1.045 116 V CA -2.011 60.317 62.300 0.046 0.000 0.945 116 V CB 0.358 32.208 31.823 0.046 0.000 0.993 116 V HN 0.716 nan 8.190 nan 0.000 0.464 117 P HA 0.131 nan 4.420 nan 0.000 0.264 117 P C -0.275 177.054 177.300 0.049 0.000 1.183 117 P CA -0.113 63.016 63.100 0.048 0.000 0.763 117 P CB 0.103 31.814 31.700 0.017 0.000 0.807 118 C N 3.695 123.018 119.300 0.038 0.000 2.585 118 C HA 0.166 4.615 4.460 -0.018 0.000 0.406 118 C C 2.281 177.255 174.990 -0.027 0.000 1.312 118 C CA -0.154 58.851 59.018 -0.022 0.000 1.924 118 C CB -1.219 26.476 27.740 -0.076 0.000 2.578 118 C HN 0.659 nan 8.230 nan 0.000 0.580 119 I N 1.506 122.054 120.570 -0.036 0.000 3.793 119 I HA 0.287 4.447 4.170 -0.018 0.000 0.315 119 I C 1.275 177.371 176.117 -0.036 0.000 1.275 119 I CA 0.741 62.024 61.300 -0.028 0.000 1.214 119 I CB -0.614 37.373 38.000 -0.021 0.000 1.018 119 I HN 0.822 nan 8.210 nan 0.000 0.439 120 G N 2.991 111.758 108.800 -0.054 0.000 2.324 120 G HA2 -0.332 3.618 3.960 -0.018 0.000 0.292 120 G HA3 -0.332 3.618 3.960 -0.018 0.000 0.292 120 G C -0.506 174.366 174.900 -0.046 0.000 1.079 120 G CA 0.429 45.497 45.100 -0.053 0.000 1.026 120 G HN 0.685 nan 8.290 nan 0.000 0.506 121 N N -0.440 118.228 118.700 -0.053 0.000 2.571 121 N HA 0.323 5.053 4.740 -0.018 0.000 0.286 121 N C 0.977 176.455 175.510 -0.053 0.000 1.138 121 N CA -0.271 52.754 53.050 -0.043 0.000 0.859 121 N CB 1.109 39.580 38.487 -0.027 0.000 1.414 121 N HN 0.219 nan 8.380 nan 0.000 0.529 122 K N 2.806 123.169 120.400 -0.061 0.000 2.034 122 K HA -0.190 4.119 4.320 -0.018 0.000 0.214 122 K C 1.442 178.024 176.600 -0.031 0.000 1.051 122 K CA 1.645 57.886 56.287 -0.077 0.000 0.931 122 K CB -0.093 32.365 32.500 -0.070 0.000 0.715 122 K HN 0.589 nan 8.250 nan 0.000 0.446 123 I N 1.866 122.432 120.570 -0.006 0.000 2.226 123 I HA -0.252 3.907 4.170 -0.018 0.000 0.245 123 I C 1.610 177.762 176.117 0.059 0.000 1.100 123 I CA 1.699 63.023 61.300 0.040 0.000 1.374 123 I CB -0.285 37.730 38.000 0.025 0.000 1.057 123 I HN 0.259 nan 8.210 nan 0.000 0.413 124 D N 0.576 120.987 120.400 0.018 0.000 2.117 124 D HA -0.182 4.448 4.640 -0.018 0.000 0.197 124 D C 1.751 178.056 176.300 0.008 0.000 0.987 124 D CA 1.391 55.397 54.000 0.010 0.000 0.829 124 D CB -0.235 40.562 40.800 -0.006 0.000 0.961 124 D HN 0.392 nan 8.370 nan 0.000 0.460 125 D N -0.596 119.795 120.400 -0.014 0.000 2.144 125 D HA -0.150 4.479 4.640 -0.018 0.000 0.199 125 D C 1.910 178.239 176.300 0.048 0.000 0.984 125 D CA 0.871 54.849 54.000 -0.036 0.000 0.834 125 D CB -0.308 40.380 40.800 -0.186 0.000 0.955 125 D HN 0.379 nan 8.370 nan 0.000 0.465 126 H N 0.421 119.480 119.070 -0.018 0.000 2.326 126 H HA -0.068 4.478 4.556 -0.018 0.000 0.301 126 H C 2.005 177.367 175.328 0.057 0.000 1.081 126 H CA 1.115 57.196 56.048 0.054 0.000 1.334 126 H CB -0.456 29.322 29.762 0.027 0.000 1.385 126 H HN 0.020 nan 8.280 nan 0.000 0.504 127 L N 0.659 121.835 121.223 -0.077 0.000 2.042 127 L HA -0.186 4.144 4.340 -0.018 0.000 0.210 127 L C 1.682 178.493 176.870 -0.098 0.000 1.076 127 L CA 1.738 56.505 54.840 -0.122 0.000 0.749 127 L CB -0.771 41.273 42.059 -0.026 0.000 0.893 127 L HN 0.319 nan 8.230 nan 0.000 0.432 128 N N -1.054 117.623 118.700 -0.038 0.000 2.120 128 N HA -0.185 4.544 4.740 -0.018 0.000 0.188 128 N C 2.078 177.581 175.510 -0.011 0.000 1.024 128 N CA 1.446 54.487 53.050 -0.014 0.000 0.852 128 N CB -0.590 37.906 38.487 0.014 0.000 1.003 128 N HN 0.417 nan 8.380 nan 0.000 0.424 129 S N 0.042 115.749 115.700 0.012 0.000 2.368 129 S HA -0.104 4.355 4.470 -0.018 0.000 0.225 129 S C 2.244 176.800 174.600 -0.073 0.000 1.030 129 S CA 1.001 59.208 58.200 0.012 0.000 0.999 129 S CB -0.516 62.767 63.200 0.137 0.000 0.844 129 S HN 0.448 nan 8.310 nan 0.000 0.459 130 C N 1.303 120.499 119.300 -0.172 0.000 2.413 130 C HA -0.045 4.405 4.460 -0.018 0.000 0.276 130 C C 2.659 177.609 174.990 -0.067 0.000 1.248 130 C CA 1.202 60.128 59.018 -0.154 0.000 1.742 130 C CB -1.468 26.130 27.740 -0.235 0.000 2.017 130 C HN 0.782 nan 8.230 nan 0.000 0.481 131 E N 0.379 120.543 120.200 -0.061 0.000 2.077 131 E HA -0.237 4.102 4.350 -0.018 0.000 0.193 131 E C 2.049 178.644 176.600 -0.008 0.000 0.989 131 E CA 1.149 57.530 56.400 -0.033 0.000 0.800 131 E CB -0.211 29.470 29.700 -0.032 0.000 0.746 131 E HN 0.489 nan 8.360 nan 0.000 0.452 132 L N 0.910 122.128 121.223 -0.008 0.000 2.046 132 L HA -0.125 4.204 4.340 -0.018 0.000 0.208 132 L C 2.265 179.157 176.870 0.036 0.000 1.077 132 L CA 2.131 56.975 54.840 0.006 0.000 0.747 132 L CB -0.871 41.182 42.059 -0.009 0.000 0.896 132 L HN 0.103 nan 8.230 nan 0.000 0.432 133 T N -0.065 114.508 114.554 0.031 0.000 2.746 133 T HA -0.169 4.170 4.350 -0.018 0.000 0.267 133 T C 1.978 176.765 174.700 0.146 0.000 1.039 133 T CA 1.844 63.993 62.100 0.081 0.000 1.142 133 T CB -0.326 68.569 68.868 0.045 0.000 0.866 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 L N 0.652 121.935 121.223 0.100 0.000 2.046 134 L HA -0.098 4.231 4.340 -0.018 0.000 0.208 134 L C 2.884 179.849 176.870 0.159 0.000 1.077 134 L CA 0.972 55.886 54.840 0.123 0.000 0.747 134 L CB -0.553 41.526 42.059 0.034 0.000 0.896 134 L HN 0.221 nan 8.230 nan 0.000 0.432 135 S N 0.098 115.866 115.700 0.113 0.000 2.356 135 S HA -0.147 4.313 4.470 -0.018 0.000 0.223 135 S C 1.949 176.675 174.600 0.210 0.000 1.032 135 S CA 1.359 59.637 58.200 0.129 0.000 1.005 135 S CB -0.268 62.967 63.200 0.060 0.000 0.867 135 S HN 0.283 nan 8.310 nan 0.000 0.449 136 I N 1.255 121.940 120.570 0.192 0.000 2.252 136 I HA -0.162 3.997 4.170 -0.018 0.000 0.245 136 I C 2.462 178.762 176.117 0.305 0.000 1.102 136 I CA 1.083 62.535 61.300 0.253 0.000 1.385 136 I CB -0.723 37.420 38.000 0.238 0.000 1.064 136 I HN 0.263 nan 8.210 nan 0.000 0.414 137 T N -1.033 113.700 114.554 0.298 0.000 2.746 137 T HA -0.277 4.062 4.350 -0.018 0.000 0.267 137 T C 1.868 176.657 174.700 0.148 0.000 1.039 137 T CA 1.828 64.054 62.100 0.210 0.000 1.142 137 T CB -0.449 68.637 68.868 0.363 0.000 0.866 137 T HN 0.428 nan 8.240 nan 0.000 0.444 138 H N 0.244 119.404 119.070 0.150 0.000 2.353 138 H HA -0.053 4.493 4.556 -0.016 0.000 0.300 138 H C 1.882 177.269 175.328 0.099 0.000 1.090 138 H CA 1.672 57.791 56.048 0.119 0.000 1.327 138 H CB -0.439 29.398 29.762 0.126 0.000 1.383 138 H HN 0.392 nan 8.280 nan 0.000 0.508 139 F N 0.195 120.181 119.950 0.060 0.000 2.146 139 F HA -0.192 4.326 4.527 -0.014 0.000 0.298 139 F C 2.452 178.243 175.800 -0.016 0.000 1.096 139 F CA 1.659 59.685 58.000 0.043 0.000 1.275 139 F CB -0.427 38.627 39.000 0.090 0.000 1.008 139 F HN 0.252 nan 8.300 nan 0.000 0.480 140 M N 0.960 120.459 119.600 -0.170 0.000 2.082 140 M HA -0.256 4.213 4.480 -0.018 0.000 0.258 140 M C 1.946 177.926 176.300 -0.534 0.000 1.069 140 M CA 2.029 57.075 55.300 -0.423 0.000 1.102 140 M CB -1.027 31.167 32.600 -0.676 0.000 1.336 140 M HN 0.366 nan 8.290 nan 0.000 0.404 141 E N -0.089 119.841 120.200 -0.449 0.000 2.160 141 E HA -0.252 4.087 4.350 -0.018 0.000 0.195 141 E C 1.974 178.276 176.600 -0.496 0.000 0.991 141 E CA 1.581 57.706 56.400 -0.458 0.000 0.810 141 E CB -0.144 29.400 29.700 -0.259 0.000 0.742 141 E HN 0.721 nan 8.360 nan 0.000 0.466 142 Q N -1.017 118.457 119.800 -0.543 0.000 2.172 142 Q HA -0.120 4.210 4.340 -0.018 0.000 0.200 142 Q C 1.061 176.548 176.000 -0.856 0.000 0.964 142 Q CA 1.094 56.489 55.803 -0.680 0.000 0.855 142 Q CB 0.130 28.407 28.738 -0.769 0.000 0.918 142 Q HN 0.375 nan 8.270 nan 0.000 0.444 143 Y N -1.012 118.946 120.300 -0.570 0.000 2.430 143 Y HA 0.216 4.756 4.550 -0.017 0.000 0.248 143 Y C 0.457 176.112 175.900 -0.409 0.000 1.108 143 Y CA -0.819 56.990 58.100 -0.486 0.000 1.264 143 Y CB 0.782 38.883 38.460 -0.599 0.000 1.172 143 Y HN 0.035 nan 8.280 nan 0.000 0.520 144 I N 1.415 121.728 120.570 -0.427 0.000 2.529 144 I HA 0.050 4.209 4.170 -0.018 0.000 0.284 144 I C 0.172 176.065 176.117 -0.374 0.000 1.082 144 I CA -0.179 60.853 61.300 -0.447 0.000 1.406 144 I CB 0.255 37.808 38.000 -0.744 0.000 1.405 144 I HN 0.029 nan 8.210 nan 0.000 0.548 145 N N 6.608 125.207 118.700 -0.168 0.000 2.525 145 N HA 0.181 4.911 4.740 -0.018 0.000 0.271 145 N C -0.504 175.047 175.510 0.068 0.000 1.194 145 N CA -0.396 52.625 53.050 -0.048 0.000 0.964 145 N CB 0.576 39.060 38.487 -0.005 0.000 1.126 145 N HN 0.368 nan 8.380 nan 0.000 0.452 146 I N 1.835 122.486 120.570 0.135 0.000 2.752 146 I HA -0.004 4.155 4.170 -0.018 0.000 0.289 146 I C 1.691 177.882 176.117 0.124 0.000 1.197 146 I CA 1.028 62.437 61.300 0.181 0.000 1.432 146 I CB -0.502 37.536 38.000 0.063 0.000 1.359 146 I HN 0.837 nan 8.210 nan 0.000 0.571 147 G N 4.534 113.419 108.800 0.142 0.000 2.176 147 G HA2 -0.174 3.775 3.960 -0.018 0.000 0.253 147 G HA3 -0.174 3.775 3.960 -0.018 0.000 0.253 147 G C 0.651 175.656 174.900 0.176 0.000 0.979 147 G CA 0.005 45.181 45.100 0.126 0.000 0.641 147 G HN 1.039 nan 8.290 nan 0.000 0.530 148 G N -0.576 108.350 108.800 0.209 0.000 2.606 148 G HA2 0.540 4.489 3.960 -0.018 0.000 0.252 148 G HA3 0.540 4.489 3.960 -0.018 0.000 0.252 148 G C -0.016 175.081 174.900 0.329 0.000 1.206 148 G CA 0.750 45.969 45.100 0.199 0.000 0.861 148 G HN 0.549 nan 8.290 nan 0.000 0.561 149 T N 0.341 115.033 114.554 0.229 0.000 2.824 149 T HA 0.437 4.777 4.350 -0.018 0.000 0.280 149 T C -1.419 173.365 174.700 0.140 0.000 0.995 149 T CA 0.034 62.227 62.100 0.155 0.000 1.009 149 T CB 1.247 70.126 68.868 0.018 0.000 0.955 149 T HN 0.425 nan 8.240 nan 0.000 0.452 150 Y N 3.440 123.637 120.300 -0.172 0.000 2.373 150 Y HA 0.653 5.192 4.550 -0.018 0.000 0.336 150 Y C -1.682 174.040 175.900 -0.297 0.000 0.979 150 Y CA -1.839 56.149 58.100 -0.187 0.000 1.080 150 Y CB 0.765 39.152 38.460 -0.123 0.000 1.190 150 Y HN 0.570 nan 8.280 nan 0.000 0.446 151 I N 7.501 127.792 120.570 -0.465 0.000 2.466 151 I HA 0.559 4.718 4.170 -0.018 0.000 0.289 151 I C -1.302 174.563 176.117 -0.421 0.000 1.026 151 I CA -1.176 59.817 61.300 -0.513 0.000 1.078 151 I CB 1.957 39.681 38.000 -0.460 0.000 1.249 151 I HN 0.457 nan 8.210 nan 0.000 0.429 152 V N 6.935 126.602 119.914 -0.412 0.000 2.686 152 V HA 0.411 4.520 4.120 -0.018 0.000 0.306 152 V C -0.583 175.485 176.094 -0.044 0.000 1.065 152 V CA -0.573 61.593 62.300 -0.223 0.000 0.894 152 V CB 2.242 33.821 31.823 -0.407 0.000 1.004 152 V HN 0.768 nan 8.190 nan 0.000 0.424 153 K N 6.814 127.193 120.400 -0.035 0.000 2.185 153 K HA 0.742 5.051 4.320 -0.018 0.000 0.271 153 K C -0.450 175.974 176.600 -0.293 0.000 1.013 153 K CA -0.450 55.616 56.287 -0.368 0.000 0.943 153 K CB 1.002 33.188 32.500 -0.524 0.000 0.998 153 K HN 0.863 nan 8.250 nan 0.000 0.468 154 M N 0.959 120.360 119.600 -0.332 0.000 2.644 154 M HA 0.292 4.762 4.480 -0.018 0.000 0.273 154 M C -1.590 174.561 176.300 -0.249 0.000 1.253 154 M CA -1.042 54.108 55.300 -0.251 0.000 0.852 154 M CB 1.118 33.663 32.600 -0.093 0.000 1.708 154 M HN 0.291 nan 8.290 nan 0.000 0.471 155 Y N 1.797 122.094 120.300 -0.004 0.000 2.496 155 Y HA 0.382 4.921 4.550 -0.017 0.000 0.334 155 Y C 0.154 176.147 175.900 0.156 0.000 1.080 155 Y CA -0.151 57.984 58.100 0.059 0.000 1.355 155 Y CB 0.351 38.867 38.460 0.092 0.000 1.193 155 Y HN 0.606 nan 8.280 nan 0.000 0.523 156 L N 3.826 125.176 121.223 0.212 0.000 2.485 156 L HA 0.498 4.827 4.340 -0.018 0.000 0.275 156 L C 0.536 177.382 176.870 -0.040 0.000 1.207 156 L CA 1.014 55.919 54.840 0.108 0.000 0.855 156 L CB -0.136 41.952 42.059 0.048 0.000 1.114 156 L HN 0.792 nan 8.230 nan 0.000 0.485 157 G N 1.633 110.289 108.800 -0.239 0.000 2.348 157 G HA2 0.197 4.146 3.960 -0.018 0.000 0.296 157 G HA3 0.197 4.146 3.960 -0.018 0.000 0.296 157 G C 0.115 174.712 174.900 -0.505 0.000 1.258 157 G CA 0.101 44.754 45.100 -0.744 0.000 0.868 157 G HN 0.905 nan 8.290 nan 0.000 0.488 158 S N -0.821 114.587 115.700 -0.487 0.000 2.419 158 S HA -0.135 4.324 4.470 -0.018 0.000 0.235 158 S C 1.513 176.174 174.600 0.101 0.000 1.019 158 S CA 2.320 60.472 58.200 -0.081 0.000 0.982 158 S CB -0.109 63.077 63.200 -0.024 0.000 0.789 158 S HN 0.431 nan 8.310 nan 0.000 0.490 159 Q N 0.332 120.360 119.800 0.381 0.000 2.319 159 Q HA 0.183 4.512 4.340 -0.018 0.000 0.202 159 Q C 1.857 177.980 176.000 0.205 0.000 0.896 159 Q CA 0.675 56.642 55.803 0.273 0.000 0.942 159 Q CB -0.559 28.309 28.738 0.216 0.000 1.083 159 Q HN 0.610 nan 8.270 nan 0.000 0.510 160 T N 1.588 116.282 114.554 0.232 0.000 2.665 160 T HA -0.155 4.184 4.350 -0.018 0.000 0.268 160 T C 1.642 176.404 174.700 0.104 0.000 1.035 160 T CA 1.373 63.568 62.100 0.159 0.000 1.151 160 T CB -0.088 68.859 68.868 0.132 0.000 0.862 160 T HN 0.367 nan 8.240 nan 0.000 0.438 161 N N 0.667 119.417 118.700 0.084 0.000 2.244 161 N HA -0.090 4.639 4.740 -0.018 0.000 0.183 161 N C 1.687 177.245 175.510 0.081 0.000 1.016 161 N CA 0.686 53.778 53.050 0.070 0.000 0.866 161 N CB -0.130 38.389 38.487 0.053 0.000 0.980 161 N HN 0.304 nan 8.380 nan 0.000 0.430 162 N N 1.428 120.178 118.700 0.084 0.000 2.104 162 N HA -0.133 4.596 4.740 -0.018 0.000 0.190 162 N C 1.898 177.482 175.510 0.123 0.000 1.024 162 N CA 0.710 53.812 53.050 0.087 0.000 0.853 162 N CB -0.523 38.002 38.487 0.063 0.000 1.008 162 N HN 0.313 nan 8.380 nan 0.000 0.424 163 L N 0.925 122.222 121.223 0.123 0.000 2.056 163 L HA -0.096 4.234 4.340 -0.018 0.000 0.207 163 L C 2.479 179.465 176.870 0.193 0.000 1.078 163 L CA 0.987 55.931 54.840 0.173 0.000 0.749 163 L CB -0.355 41.782 42.059 0.131 0.000 0.901 163 L HN 0.200 nan 8.230 nan 0.000 0.433 164 K N -0.112 120.363 120.400 0.124 0.000 2.032 164 K HA -0.182 4.127 4.320 -0.018 0.000 0.209 164 K C 1.990 178.652 176.600 0.103 0.000 1.048 164 K CA 1.959 58.299 56.287 0.089 0.000 0.927 164 K CB -0.034 32.498 32.500 0.054 0.000 0.712 164 K HN 0.181 nan 8.250 nan 0.000 0.441 165 T N 0.162 114.786 114.554 0.117 0.000 2.788 165 T HA -0.170 4.169 4.350 -0.018 0.000 0.268 165 T C 1.407 176.207 174.700 0.166 0.000 1.044 165 T CA 1.304 63.473 62.100 0.115 0.000 1.139 165 T CB -0.408 68.522 68.868 0.102 0.000 0.867 165 T HN 0.334 nan 8.240 nan 0.000 0.454 166 Y N 1.751 122.096 120.300 0.075 0.000 2.181 166 Y HA -0.052 4.489 4.550 -0.015 0.000 0.288 166 Y C 1.931 177.912 175.900 0.136 0.000 1.146 166 Y CA 0.964 59.120 58.100 0.093 0.000 1.164 166 Y CB -0.597 37.920 38.460 0.096 0.000 0.982 166 Y HN 0.142 nan 8.280 nan 0.000 0.515 167 L N -0.046 121.240 121.223 0.106 0.000 2.141 167 L HA -0.206 4.123 4.340 -0.018 0.000 0.209 167 L C 2.290 179.263 176.870 0.171 0.000 1.094 167 L CA 1.400 56.320 54.840 0.135 0.000 0.763 167 L CB -0.458 41.712 42.059 0.184 0.000 0.908 167 L HN 0.081 nan 8.230 nan 0.000 0.437 168 K N -0.006 120.450 120.400 0.093 0.000 2.360 168 K HA -0.085 4.224 4.320 -0.018 0.000 0.201 168 K C 1.903 178.518 176.600 0.024 0.000 1.046 168 K CA 0.911 57.238 56.287 0.067 0.000 0.945 168 K CB -0.258 32.263 32.500 0.036 0.000 0.750 168 K HN 0.391 nan 8.250 nan 0.000 0.464 169 G N 1.159 109.946 108.800 -0.023 0.000 2.744 169 G HA2 -0.123 3.826 3.960 -0.018 0.000 0.211 169 G HA3 -0.123 3.826 3.960 -0.018 0.000 0.211 169 G C 1.255 176.063 174.900 -0.154 0.000 1.143 169 G CA 0.272 45.322 45.100 -0.084 0.000 0.788 169 G HN 0.332 nan 8.290 nan 0.000 0.534 170 M N -2.890 116.629 119.600 -0.135 0.000 2.231 170 M HA 0.527 4.996 4.480 -0.018 0.000 0.347 170 M C -0.686 175.291 176.300 -0.537 0.000 0.901 170 M CA -0.196 54.896 55.300 -0.346 0.000 1.064 170 M CB 0.755 33.174 32.600 -0.302 0.000 1.861 170 M HN -0.109 nan 8.290 nan 0.000 0.638 171 F N 1.426 121.324 119.950 -0.086 0.000 2.561 171 F HA 0.425 4.944 4.527 -0.013 0.000 0.321 171 F C 1.502 177.271 175.800 -0.052 0.000 1.065 171 F CA -0.666 57.318 58.000 -0.027 0.000 0.934 171 F CB 1.583 40.622 39.000 0.066 0.000 1.215 171 F HN 0.009 nan 8.300 nan 0.000 0.471 172 Q N 1.096 120.989 119.800 0.154 0.000 2.061 172 Q HA -0.080 4.249 4.340 -0.018 0.000 0.204 172 Q C -0.738 175.306 176.000 0.075 0.000 0.984 172 Q CA 1.616 57.467 55.803 0.080 0.000 0.846 172 Q CB 0.140 28.923 28.738 0.075 0.000 0.902 172 Q HN 0.559 nan 8.270 nan 0.000 0.421 173 L N -0.652 120.628 121.223 0.095 0.000 2.409 173 L HA 0.547 4.876 4.340 -0.018 0.000 0.262 173 L C -1.185 175.598 176.870 -0.145 0.000 0.992 173 L CA -0.834 53.976 54.840 -0.049 0.000 0.817 173 L CB 2.310 44.342 42.059 -0.046 0.000 1.350 173 L HN -0.299 nan 8.230 nan 0.000 0.411 174 V N 0.493 120.216 119.914 -0.318 0.000 2.623 174 V HA 0.524 4.633 4.120 -0.018 0.000 0.304 174 V C -1.155 174.687 176.094 -0.420 0.000 1.054 174 V CA -0.605 61.516 62.300 -0.297 0.000 0.882 174 V CB 1.791 33.534 31.823 -0.133 0.000 1.002 174 V HN 0.768 nan 8.190 nan 0.000 0.424 175 H N 0.865 119.893 119.070 -0.070 0.000 2.524 175 H HA 0.683 5.227 4.556 -0.019 0.000 0.353 175 H C -0.194 175.111 175.328 -0.039 0.000 1.136 175 H CA -0.538 55.498 56.048 -0.020 0.000 1.193 175 H CB 1.754 31.534 29.762 0.031 0.000 1.558 175 H HN 0.576 nan 8.280 nan 0.000 0.515 176 T N 2.326 116.956 114.554 0.126 0.000 2.799 176 T HA 0.291 4.630 4.350 -0.018 0.000 0.286 176 T C 0.555 175.342 174.700 0.145 0.000 0.973 176 T CA -0.934 61.223 62.100 0.095 0.000 1.035 176 T CB 0.753 69.664 68.868 0.071 0.000 0.932 176 T HN 0.782 nan 8.240 nan 0.000 0.469 177 T N 0.537 115.182 114.554 0.151 0.000 2.754 177 T HA 0.439 4.778 4.350 -0.018 0.000 0.286 177 T C 0.252 175.045 174.700 0.154 0.000 0.997 177 T CA -0.949 61.275 62.100 0.205 0.000 0.982 177 T CB 0.479 69.508 68.868 0.269 0.000 1.027 177 T HN 0.344 nan 8.240 nan 0.000 0.529 178 K N 2.042 122.531 120.400 0.148 0.000 2.416 178 K HA 0.306 4.615 4.320 -0.018 0.000 0.283 178 K C -2.426 174.235 176.600 0.102 0.000 1.037 178 K CA -1.677 54.675 56.287 0.108 0.000 0.995 178 K CB -0.269 32.287 32.500 0.093 0.000 0.938 178 K HN 0.389 nan 8.250 nan 0.000 0.475 179 P HA 0.020 nan 4.420 nan 0.000 0.266 179 P C -0.935 176.406 177.300 0.068 0.000 1.193 179 P CA 0.147 63.284 63.100 0.062 0.000 0.770 179 P CB 0.606 32.335 31.700 0.049 0.000 0.836 187 R N 1.538 122.106 120.500 0.113 0.000 2.539 187 R HA 0.483 4.812 4.340 -0.018 0.000 0.275 187 R C 0.046 176.457 176.300 0.184 0.000 1.077 187 R CA -0.126 56.051 56.100 0.129 0.000 1.097 187 R CB 0.689 31.030 30.300 0.068 0.000 1.018 187 R HN 0.478 nan 8.270 nan 0.000 0.483 188 E N 1.929 122.180 120.200 0.084 0.000 2.227 188 E HA 0.405 4.744 4.350 -0.018 0.000 0.268 188 E C -0.811 175.725 176.600 -0.106 0.000 0.907 188 E CA -0.784 55.577 56.400 -0.065 0.000 0.786 188 E CB 1.718 31.296 29.700 -0.205 0.000 1.191 188 E HN 0.393 nan 8.360 nan 0.000 0.411 189 I N -2.008 118.449 120.570 -0.188 0.000 3.145 189 I HA 0.506 4.665 4.170 -0.018 0.000 0.313 189 I C -1.377 174.548 176.117 -0.319 0.000 1.122 189 I CA -0.937 60.286 61.300 -0.130 0.000 0.987 189 I CB 1.096 39.089 38.000 -0.013 0.000 1.236 189 I HN 0.325 nan 8.210 nan 0.000 0.453 190 Y N 2.395 122.689 120.300 -0.010 0.000 2.377 190 Y HA 0.702 5.241 4.550 -0.018 0.000 0.339 190 Y C -0.598 175.235 175.900 -0.112 0.000 1.011 190 Y CA -0.711 57.349 58.100 -0.066 0.000 1.093 190 Y CB 1.855 40.283 38.460 -0.053 0.000 1.201 190 Y HN 0.357 nan 8.280 nan 0.000 0.455 191 L N 4.228 125.431 121.223 -0.034 0.000 2.260 191 L HA 0.443 4.772 4.340 -0.018 0.000 0.289 191 L C -0.793 175.923 176.870 -0.258 0.000 1.057 191 L CA -0.736 54.029 54.840 -0.123 0.000 0.811 191 L CB 0.583 42.560 42.059 -0.136 0.000 1.184 191 L HN 0.344 nan 8.230 nan 0.000 0.429 192 V N 2.848 122.603 119.914 -0.265 0.000 2.350 192 V HA 0.269 4.378 4.120 -0.018 0.000 0.276 192 V C -0.197 175.715 176.094 -0.304 0.000 1.028 192 V CA -0.413 61.647 62.300 -0.399 0.000 0.860 192 V CB 1.199 32.604 31.823 -0.695 0.000 0.990 192 V HN 0.822 nan 8.190 nan 0.000 0.453 193 C N 6.219 125.251 119.300 -0.446 0.000 2.319 193 C HA 0.624 5.074 4.460 -0.018 0.000 0.323 193 C C 0.000 174.773 174.990 -0.362 0.000 1.277 193 C CA -1.330 57.321 59.018 -0.612 0.000 1.517 193 C CB 0.830 27.684 27.740 -1.476 0.000 2.206 193 C HN 0.723 nan 8.230 nan 0.000 0.486 194 K N 2.550 122.944 120.400 -0.009 0.000 2.292 194 K HA 0.389 4.698 4.320 -0.018 0.000 0.257 194 K C -0.361 176.468 176.600 0.382 0.000 0.940 194 K CA -0.430 55.982 56.287 0.208 0.000 0.811 194 K CB 1.442 34.061 32.500 0.199 0.000 1.120 194 K HN 0.763 nan 8.250 nan 0.000 0.428 195 N N 2.006 120.939 118.700 0.388 0.000 2.623 195 N HA -0.213 4.516 4.740 -0.018 0.000 0.271 195 N C -1.132 174.526 175.510 0.246 0.000 1.206 195 N CA 0.081 53.295 53.050 0.273 0.000 0.666 195 N CB -1.423 37.159 38.487 0.159 0.000 0.887 195 N HN 0.620 nan 8.380 nan 0.000 0.554 196 F N 2.469 122.438 119.950 0.030 0.000 2.602 196 F HA 0.166 4.682 4.527 -0.017 0.000 0.385 196 F C 1.104 176.727 175.800 -0.296 0.000 1.063 196 F CA 0.295 58.002 58.000 -0.489 0.000 1.233 196 F CB 0.403 39.111 39.000 -0.487 0.000 1.067 196 F HN 0.437 nan 8.300 nan 0.000 0.564 197 L N 5.434 126.068 121.223 -0.981 0.000 2.766 197 L HA 0.364 4.693 4.340 -0.018 0.000 0.242 197 L C 1.106 177.416 176.870 -0.933 0.000 1.136 197 L CA 0.226 54.640 54.840 -0.709 0.000 0.933 197 L CB -0.644 41.176 42.059 -0.398 0.000 1.241 197 L HN 0.989 nan 8.230 nan 0.000 0.522 198 G N 1.363 109.088 108.800 -1.792 0.000 2.782 198 G HA2 -0.205 3.744 3.960 -0.018 0.000 0.228 198 G HA3 -0.205 3.744 3.960 -0.018 0.000 0.228 198 G C -0.278 174.266 174.900 -0.594 0.000 1.372 198 G CA -0.610 43.846 45.100 -1.073 0.000 0.862 198 G HN 0.223 nan 8.290 nan 0.000 0.547 199 R N 0.000 120.305 120.500 -0.324 0.000 2.786 199 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 199 R CA 0.000 55.974 56.100 -0.210 0.000 0.921 199 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 199 R HN 0.000 nan 8.270 nan 0.000 0.535