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 1kxr_1_A DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY ENLRARCLQN GVLFQDDAFP PVSHSLGFKE LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDSWLLAAIA SLTLNETILH DATA SEQUENCE RVVPYGQSFQ EGYAGIFHFQ LWQFGEWVDV VVDDLLPTKD GKLVFVHSAQ DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGCTSE AFEDFTGGVT EWYDLQKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI NISDIRDLEA ITFKNLVRGH AYSVTDAKQV DATA SEQUENCE TYQGQRVNLI RMRNPWGEVE WKGPWSDNSY EWNKVDPYER EQLRVKMEDG DATA SEQUENCE EFWMSFRDFI REFTKLEICN 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.561 175.510 0.086 0.000 1.280 33 N CA 0.000 53.081 53.050 0.051 0.000 0.885 33 N CB 0.000 38.511 38.487 0.040 0.000 1.341 34 A N 1.736 124.623 122.820 0.111 0.000 2.327 34 A HA 0.432 4.752 4.320 -0.000 0.000 0.255 34 A C 0.433 178.114 177.584 0.162 0.000 1.099 34 A CA -0.082 52.059 52.037 0.174 0.000 0.801 34 A CB 0.315 19.448 19.000 0.222 0.000 1.062 34 A HN 0.451 nan 8.150 nan 0.000 0.496 35 I N 0.676 121.357 120.570 0.185 0.000 2.471 35 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 35 I C 0.159 176.381 176.117 0.176 0.000 1.079 35 I CA -0.151 61.241 61.300 0.154 0.000 1.398 35 I CB 0.355 38.442 38.000 0.144 0.000 1.403 35 I HN 0.443 nan 8.210 nan 0.000 0.530 36 K N 6.417 126.904 120.400 0.145 0.000 2.363 36 K HA 0.043 4.363 4.320 -0.000 0.000 0.289 36 K C -0.394 176.326 176.600 0.199 0.000 1.063 36 K CA -0.240 56.143 56.287 0.160 0.000 0.967 36 K CB -0.397 32.162 32.500 0.099 0.000 0.987 36 K HN 0.245 nan 8.250 nan 0.000 0.473 37 Y N 4.316 124.691 120.300 0.125 0.000 2.721 37 Y HA -0.066 4.483 4.550 -0.000 0.000 0.329 37 Y C 0.842 176.804 175.900 0.104 0.000 1.211 37 Y CA 0.281 58.465 58.100 0.140 0.000 1.512 37 Y CB -0.064 38.489 38.460 0.156 0.000 1.249 37 Y HN 0.653 nan 8.280 nan 0.000 0.549 38 L N 5.056 126.044 121.223 -0.392 0.000 4.813 38 L HA -0.384 3.956 4.340 -0.000 0.000 0.434 38 L C 1.313 178.099 176.870 -0.139 0.000 1.106 38 L CA 0.905 55.522 54.840 -0.372 0.000 0.991 38 L CB -1.976 39.774 42.059 -0.515 0.000 2.005 38 L HN 1.129 nan 8.230 nan 0.000 0.817 39 G N -0.876 107.893 108.800 -0.053 0.000 2.159 39 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 39 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 39 G C 0.196 175.101 174.900 0.008 0.000 0.977 39 G CA 0.553 45.645 45.100 -0.014 0.000 0.652 39 G HN 0.552 nan 8.290 nan 0.000 0.531 40 Q N 0.759 120.577 119.800 0.029 0.000 2.297 40 Q HA 0.321 4.661 4.340 -0.000 0.000 0.267 40 Q C -0.704 175.322 176.000 0.043 0.000 1.006 40 Q CA -0.080 55.753 55.803 0.051 0.000 0.896 40 Q CB 1.021 29.826 28.738 0.111 0.000 1.186 40 Q HN 0.287 nan 8.270 nan 0.000 0.392 41 D N 2.364 122.758 120.400 -0.010 0.000 2.443 41 D HA 0.003 4.643 4.640 -0.000 0.000 0.221 41 D C 0.213 176.447 176.300 -0.110 0.000 1.097 41 D CA -0.253 53.727 54.000 -0.034 0.000 0.865 41 D CB 0.496 41.264 40.800 -0.053 0.000 1.034 41 D HN 0.619 nan 8.370 nan 0.000 0.511 42 Y N 4.666 124.836 120.300 -0.215 0.000 2.040 42 Y HA -0.306 4.244 4.550 -0.000 0.000 0.275 42 Y C 1.757 177.437 175.900 -0.366 0.000 1.171 42 Y CA 1.798 59.683 58.100 -0.359 0.000 1.123 42 Y CB 0.308 38.438 38.460 -0.551 0.000 0.963 42 Y HN 0.375 nan 8.280 nan 0.000 0.493 43 E N 0.481 120.398 120.200 -0.471 0.000 2.058 43 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 43 E C 1.863 178.220 176.600 -0.405 0.000 0.997 43 E CA 1.399 57.499 56.400 -0.499 0.000 0.801 43 E CB -0.576 28.994 29.700 -0.216 0.000 0.746 43 E HN 0.601 nan 8.360 nan 0.000 0.450 44 N N 0.773 119.307 118.700 -0.276 0.000 2.084 44 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 44 N C 2.192 177.552 175.510 -0.251 0.000 1.030 44 N CA 0.744 53.667 53.050 -0.211 0.000 0.849 44 N CB -0.479 37.925 38.487 -0.137 0.000 1.012 44 N HN 0.163 nan 8.380 nan 0.000 0.423 45 L N 0.688 121.720 121.223 -0.318 0.000 2.046 45 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 45 L C 2.658 179.273 176.870 -0.424 0.000 1.077 45 L CA 1.036 55.663 54.840 -0.354 0.000 0.747 45 L CB -0.313 41.437 42.059 -0.515 0.000 0.896 45 L HN 0.151 nan 8.230 nan 0.000 0.432 46 R N 0.324 120.467 120.500 -0.595 0.000 2.073 46 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 46 R C 2.361 178.443 176.300 -0.364 0.000 1.134 46 R CA 1.530 57.287 56.100 -0.571 0.000 0.952 46 R CB -0.301 29.500 30.300 -0.832 0.000 0.850 46 R HN 0.322 nan 8.270 nan 0.000 0.433 47 A N 1.069 123.694 122.820 -0.325 0.000 1.908 47 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 47 A C 2.221 179.710 177.584 -0.158 0.000 1.181 47 A CA 1.622 53.532 52.037 -0.212 0.000 0.627 47 A CB -0.627 18.263 19.000 -0.183 0.000 0.818 47 A HN 0.448 nan 8.150 nan 0.000 0.445 48 R N -0.831 119.576 120.500 -0.155 0.000 2.092 48 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 48 R C 2.068 178.319 176.300 -0.080 0.000 1.119 48 R CA 1.825 57.865 56.100 -0.100 0.000 0.970 48 R CB -0.605 29.645 30.300 -0.083 0.000 0.864 48 R HN 0.555 nan 8.270 nan 0.000 0.440 49 C N 0.436 119.676 119.300 -0.100 0.000 2.440 49 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 49 C C 2.462 177.407 174.990 -0.075 0.000 1.295 49 C CA 0.025 59.003 59.018 -0.065 0.000 1.738 49 C CB -0.834 26.866 27.740 -0.067 0.000 1.987 49 C HN 0.463 nan 8.230 nan 0.000 0.492 50 L N 0.892 122.050 121.223 -0.107 0.000 2.017 50 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 50 L C 2.651 179.487 176.870 -0.057 0.000 1.073 50 L CA 1.880 56.669 54.840 -0.086 0.000 0.745 50 L CB -1.117 40.878 42.059 -0.107 0.000 0.894 50 L HN 0.449 nan 8.230 nan 0.000 0.432 51 Q N -0.705 119.059 119.800 -0.060 0.000 2.167 51 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 51 Q C 1.453 177.434 176.000 -0.031 0.000 0.970 51 Q CA 1.779 57.556 55.803 -0.043 0.000 0.855 51 Q CB -0.076 28.634 28.738 -0.047 0.000 0.911 51 Q HN 0.633 nan 8.270 nan 0.000 0.438 52 N N -0.794 117.888 118.700 -0.030 0.000 2.398 52 N HA 0.102 4.842 4.740 -0.000 0.000 0.188 52 N C 0.251 175.753 175.510 -0.012 0.000 1.122 52 N CA 0.228 53.267 53.050 -0.019 0.000 0.866 52 N CB 0.461 38.938 38.487 -0.016 0.000 0.970 52 N HN 0.397 nan 8.380 nan 0.000 0.462 53 G N 1.340 110.131 108.800 -0.014 0.000 2.249 53 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.273 53 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.273 53 G C 0.092 174.993 174.900 0.002 0.000 1.036 53 G CA 0.863 45.960 45.100 -0.004 0.000 0.824 53 G HN 0.312 nan 8.290 nan 0.000 0.504 54 V N -3.425 116.486 119.914 -0.004 0.000 3.155 54 V HA 0.896 5.016 4.120 -0.000 0.000 0.313 54 V C 0.403 176.495 176.094 -0.004 0.000 1.162 54 V CA -1.791 60.512 62.300 0.004 0.000 1.048 54 V CB 2.140 33.967 31.823 0.007 0.000 1.092 54 V HN 0.290 nan 8.190 nan 0.000 0.447 55 L N 1.476 122.706 121.223 0.011 0.000 2.331 55 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 55 L C -0.294 176.617 176.870 0.067 0.000 1.022 55 L CA -0.496 54.347 54.840 0.004 0.000 0.812 55 L CB 1.703 43.778 42.059 0.027 0.000 1.257 55 L HN 0.758 nan 8.230 nan 0.000 0.435 56 F N 2.461 122.357 119.950 -0.091 0.000 2.572 56 F HA 0.100 4.627 4.527 -0.000 0.000 0.370 56 F C 0.028 175.833 175.800 0.009 0.000 1.103 56 F CA 0.108 58.080 58.000 -0.046 0.000 1.286 56 F CB 0.328 39.294 39.000 -0.057 0.000 1.105 56 F HN 0.397 nan 8.300 nan 0.000 0.583 57 Q N 4.448 123.832 119.800 -0.692 0.000 2.292 57 Q HA 0.150 4.490 4.340 -0.000 0.000 0.270 57 Q C -1.514 173.881 176.000 -1.008 0.000 1.024 57 Q CA -0.980 54.459 55.803 -0.608 0.000 0.768 57 Q CB 1.920 30.476 28.738 -0.304 0.000 1.250 57 Q HN 0.505 nan 8.270 nan 0.000 0.447 58 D N 2.143 122.047 120.400 -0.826 0.000 2.352 58 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 58 D C 0.190 176.377 176.300 -0.188 0.000 1.224 58 D CA 0.072 53.764 54.000 -0.513 0.000 0.879 58 D CB 0.850 41.614 40.800 -0.059 0.000 1.057 58 D HN 0.392 nan 8.370 nan 0.000 0.491 59 D N 2.807 123.135 120.400 -0.121 0.000 2.218 59 D HA -0.115 4.524 4.640 -0.000 0.000 0.204 59 D C 1.526 177.846 176.300 0.033 0.000 0.976 59 D CA 0.672 54.645 54.000 -0.045 0.000 0.853 59 D CB 0.187 40.975 40.800 -0.019 0.000 0.939 59 D HN 0.526 nan 8.370 nan 0.000 0.481 60 A N -0.857 122.024 122.820 0.102 0.000 2.169 60 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 60 A C 0.758 178.528 177.584 0.311 0.000 1.153 60 A CA 0.161 52.297 52.037 0.165 0.000 0.756 60 A CB -0.097 18.999 19.000 0.160 0.000 0.813 60 A HN 0.242 nan 8.150 nan 0.000 0.471 61 F N 0.590 120.573 119.950 0.056 0.000 2.946 61 F HA 0.254 4.781 4.527 -0.000 0.000 0.399 61 F C -2.781 172.997 175.800 -0.036 0.000 1.269 61 F CA -1.877 56.162 58.000 0.065 0.000 1.165 61 F CB 1.510 40.594 39.000 0.140 0.000 2.380 61 F HN -0.011 nan 8.300 nan 0.000 0.589 62 P HA 0.132 nan 4.420 nan 0.000 0.272 62 P C -2.606 174.230 177.300 -0.773 0.000 1.230 62 P CA -1.220 61.646 63.100 -0.389 0.000 0.788 62 P CB 0.471 32.012 31.700 -0.264 0.000 0.949 63 P HA 0.039 nan 4.420 nan 0.000 0.226 63 P C -0.177 176.210 177.300 -1.523 0.000 1.783 63 P CA 0.180 62.174 63.100 -1.843 0.000 0.980 63 P CB -0.341 30.747 31.700 -1.020 0.000 1.967 64 V N -1.981 117.359 119.914 -0.956 0.000 3.160 64 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 64 V C 1.664 177.788 176.094 0.050 0.000 1.181 64 V CA -0.365 61.742 62.300 -0.322 0.000 1.047 64 V CB 1.222 32.873 31.823 -0.286 0.000 1.068 64 V HN 0.090 nan 8.190 nan 0.000 0.441 65 S N -0.579 115.184 115.700 0.106 0.000 2.392 65 S HA -0.298 4.171 4.470 -0.000 0.000 0.232 65 S C 1.494 176.253 174.600 0.265 0.000 1.041 65 S CA 2.304 60.623 58.200 0.199 0.000 1.026 65 S CB -1.316 61.949 63.200 0.107 0.000 0.845 65 S HN 0.969 nan 8.310 nan 0.000 0.465 66 H N 0.743 119.891 119.070 0.130 0.000 2.489 66 H HA 0.044 4.600 4.556 -0.000 0.000 0.293 66 H C 1.976 177.411 175.328 0.178 0.000 1.066 66 H CA 0.962 57.098 56.048 0.146 0.000 1.305 66 H CB -0.024 29.795 29.762 0.096 0.000 1.386 66 H HN 0.464 nan 8.280 nan 0.000 0.551 67 S N -0.019 115.814 115.700 0.221 0.000 2.501 67 S HA 0.026 4.496 4.470 -0.000 0.000 0.220 67 S C 1.999 176.859 174.600 0.433 0.000 0.997 67 S CA 0.163 58.404 58.200 0.068 0.000 0.919 67 S CB 0.293 63.089 63.200 -0.673 0.000 0.778 67 S HN 0.283 nan 8.310 nan 0.000 0.523 68 L N 0.355 121.865 121.223 0.479 0.000 2.034 68 L HA 0.250 4.590 4.340 -0.000 0.000 0.203 68 L C 1.410 178.470 176.870 0.318 0.000 1.074 68 L CA 0.841 55.947 54.840 0.443 0.000 0.748 68 L CB -0.445 41.810 42.059 0.327 0.000 0.905 68 L HN 0.454 nan 8.230 nan 0.000 0.439 69 G N -1.918 107.036 108.800 0.256 0.000 2.427 69 G HA2 0.245 4.205 3.960 -0.000 0.000 0.306 69 G HA3 0.245 4.205 3.960 -0.000 0.000 0.306 69 G C -0.865 174.130 174.900 0.159 0.000 1.280 69 G CA -0.007 45.155 45.100 0.104 0.000 0.837 69 G HN 0.072 nan 8.290 nan 0.000 0.482 70 F N -1.823 118.218 119.950 0.152 0.000 2.856 70 F HA 0.585 5.112 4.527 -0.000 0.000 0.338 70 F C 1.237 177.098 175.800 0.102 0.000 1.005 70 F CA 0.250 58.321 58.000 0.119 0.000 1.155 70 F CB 0.732 39.780 39.000 0.080 0.000 1.010 70 F HN 0.575 nan 8.300 nan 0.000 0.587 71 K N 0.407 120.598 120.400 -0.347 0.000 2.639 71 K HA 0.185 4.505 4.320 -0.000 0.000 0.242 71 K C 1.627 178.168 176.600 -0.097 0.000 1.386 71 K CA 0.296 56.535 56.287 -0.080 0.000 0.780 71 K CB 0.217 32.726 32.500 0.015 0.000 1.790 71 K HN -0.159 nan 8.250 nan 0.000 0.369 72 E N 1.056 121.163 120.200 -0.154 0.000 2.204 72 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 72 E C 1.112 177.686 176.600 -0.043 0.000 0.989 72 E CA 0.985 57.346 56.400 -0.065 0.000 0.824 72 E CB 0.286 29.958 29.700 -0.047 0.000 0.756 72 E HN 0.345 nan 8.360 nan 0.000 0.477 73 L N 0.211 121.380 121.223 -0.089 0.000 3.202 73 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 73 L C 0.868 177.754 176.870 0.026 0.000 1.268 73 L CA -0.551 54.290 54.840 0.001 0.000 1.034 73 L CB 0.992 43.082 42.059 0.051 0.000 1.407 73 L HN -0.100 nan 8.230 nan 0.000 0.581 74 G N 0.460 109.268 108.800 0.013 0.000 2.562 74 G HA2 0.256 4.216 3.960 -0.000 0.000 0.275 74 G HA3 0.256 4.216 3.960 -0.000 0.000 0.275 74 G C -1.442 173.522 174.900 0.108 0.000 1.196 74 G CA -0.774 44.379 45.100 0.088 0.000 0.908 74 G HN -0.030 nan 8.290 nan 0.000 0.524 75 P HA -0.132 nan 4.420 nan 0.000 0.219 75 P C 0.707 178.060 177.300 0.088 0.000 1.146 75 P CA 1.150 64.314 63.100 0.106 0.000 0.808 75 P CB 0.160 31.924 31.700 0.105 0.000 0.779 76 N N -0.564 118.189 118.700 0.089 0.000 2.313 76 N HA 0.074 4.814 4.740 -0.000 0.000 0.207 76 N C 0.262 175.813 175.510 0.069 0.000 1.141 76 N CA -0.247 52.849 53.050 0.077 0.000 0.830 76 N CB 0.161 38.692 38.487 0.073 0.000 1.008 76 N HN 0.044 nan 8.380 nan 0.000 0.481 77 S N -0.106 115.635 115.700 0.069 0.000 2.565 77 S HA 0.193 4.663 4.470 -0.000 0.000 0.290 77 S C 1.261 175.902 174.600 0.069 0.000 1.150 77 S CA -0.813 57.420 58.200 0.056 0.000 1.058 77 S CB 1.191 64.416 63.200 0.042 0.000 1.032 77 S HN 0.283 nan 8.310 nan 0.000 0.510 78 S N 3.776 119.505 115.700 0.049 0.000 2.481 78 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 78 S C 1.320 175.956 174.600 0.059 0.000 0.996 78 S CA 0.430 58.660 58.200 0.050 0.000 0.942 78 S CB -0.319 62.871 63.200 -0.016 0.000 0.768 78 S HN 0.768 nan 8.310 nan 0.000 0.520 79 K N 1.292 121.714 120.400 0.037 0.000 2.283 79 K HA -0.024 4.295 4.320 -0.000 0.000 0.202 79 K C 1.841 178.450 176.600 0.015 0.000 1.048 79 K CA 1.491 57.788 56.287 0.018 0.000 0.948 79 K CB -0.284 32.225 32.500 0.015 0.000 0.742 79 K HN 0.727 nan 8.250 nan 0.000 0.458 80 T N -2.817 111.763 114.554 0.044 0.000 3.069 80 T HA 0.015 4.365 4.350 -0.000 0.000 0.252 80 T C 0.247 174.963 174.700 0.027 0.000 1.053 80 T CA -0.556 61.555 62.100 0.018 0.000 0.964 80 T CB -0.321 68.572 68.868 0.040 0.000 1.005 80 T HN 0.080 nan 8.240 nan 0.000 0.532 81 Y N 2.409 122.683 120.300 -0.043 0.000 2.632 81 Y HA 0.375 4.925 4.550 0.000 0.000 0.329 81 Y C 1.461 177.325 175.900 -0.060 0.000 1.174 81 Y CA 0.905 58.982 58.100 -0.039 0.000 1.469 81 Y CB -0.114 38.326 38.460 -0.034 0.000 1.242 81 Y HN 0.412 nan 8.280 nan 0.000 0.540 82 G N 5.268 113.729 108.800 -0.566 0.000 2.179 82 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 82 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 82 G C 0.110 174.879 174.900 -0.218 0.000 0.977 82 G CA 0.083 44.954 45.100 -0.380 0.000 0.641 82 G HN 0.707 nan 8.290 nan 0.000 0.533 83 I N 1.054 121.508 120.570 -0.193 0.000 2.471 83 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 83 I C 0.517 176.534 176.117 -0.167 0.000 1.079 83 I CA 0.451 61.623 61.300 -0.212 0.000 1.398 83 I CB 0.849 38.705 38.000 -0.241 0.000 1.403 83 I HN 0.001 nan 8.210 nan 0.000 0.530 84 K N 5.523 125.821 120.400 -0.171 0.000 2.378 84 K HA 0.336 4.656 4.320 -0.000 0.000 0.252 84 K C -1.626 174.944 176.600 -0.050 0.000 0.931 84 K CA -0.678 55.579 56.287 -0.050 0.000 0.794 84 K CB 1.895 34.377 32.500 -0.030 0.000 1.181 84 K HN 0.329 nan 8.250 nan 0.000 0.425 85 W N 3.254 124.545 121.300 -0.017 0.000 2.345 85 W HA 0.281 4.941 4.660 -0.000 0.000 0.308 85 W C 0.110 176.643 176.519 0.023 0.000 1.273 85 W CA -0.186 57.168 57.345 0.015 0.000 1.243 85 W CB 0.634 30.107 29.460 0.021 0.000 1.260 85 W HN 0.157 nan 8.180 nan 0.000 0.509 86 K N 3.290 123.822 120.400 0.221 0.000 2.464 86 K HA 0.494 4.814 4.320 -0.000 0.000 0.253 86 K C -0.256 176.436 176.600 0.154 0.000 0.933 86 K CA -1.296 55.084 56.287 0.154 0.000 0.801 86 K CB 2.674 35.218 32.500 0.073 0.000 1.271 86 K HN 0.336 nan 8.250 nan 0.000 0.430 87 R N 1.451 122.040 120.500 0.149 0.000 2.531 87 R HA 0.136 4.476 4.340 -0.000 0.000 0.273 87 R C -1.857 174.429 176.300 -0.023 0.000 1.070 87 R CA -1.782 54.413 56.100 0.158 0.000 1.112 87 R CB 0.163 30.619 30.300 0.261 0.000 1.049 87 R HN 0.254 nan 8.270 nan 0.000 0.508 88 P HA -0.165 nan 4.420 nan 0.000 0.218 88 P C 0.965 178.000 177.300 -0.442 0.000 1.148 88 P CA 1.421 64.071 63.100 -0.749 0.000 0.822 88 P CB 0.109 30.790 31.700 -1.698 0.000 0.784 89 T N -3.836 110.584 114.554 -0.223 0.000 3.113 89 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 89 T C 1.440 176.122 174.700 -0.031 0.000 1.143 89 T CA 0.888 62.914 62.100 -0.122 0.000 1.090 89 T CB -0.578 68.289 68.868 -0.003 0.000 0.922 89 T HN 0.237 nan 8.240 nan 0.000 0.521 90 E N 0.103 120.296 120.200 -0.012 0.000 2.389 90 E HA 0.292 4.642 4.350 -0.000 0.000 0.199 90 E C 1.800 178.395 176.600 -0.008 0.000 0.978 90 E CA -0.009 56.400 56.400 0.015 0.000 0.912 90 E CB 0.130 29.859 29.700 0.048 0.000 0.907 90 E HN 0.428 nan 8.360 nan 0.000 0.494 91 L N 0.279 121.478 121.223 -0.040 0.000 2.145 91 L HA 0.141 4.481 4.340 -0.000 0.000 0.201 91 L C 0.859 177.721 176.870 -0.013 0.000 1.075 91 L CA 0.621 55.449 54.840 -0.020 0.000 0.773 91 L CB 0.191 42.247 42.059 -0.004 0.000 0.936 91 L HN 0.001 nan 8.230 nan 0.000 0.451 92 L N -2.145 119.053 121.223 -0.041 0.000 2.301 92 L HA 0.281 4.621 4.340 -0.000 0.000 0.264 92 L C 1.071 177.915 176.870 -0.044 0.000 1.016 92 L CA -0.218 54.609 54.840 -0.020 0.000 0.821 92 L CB 1.933 44.005 42.059 0.022 0.000 1.346 92 L HN -0.235 nan 8.230 nan 0.000 0.429 93 S N -0.019 115.670 115.700 -0.020 0.000 2.446 93 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 93 S C 0.786 175.374 174.600 -0.021 0.000 1.016 93 S CA 0.627 58.817 58.200 -0.016 0.000 0.943 93 S CB -0.043 63.157 63.200 -0.000 0.000 0.786 93 S HN 0.713 nan 8.310 nan 0.000 0.508 94 N N 1.399 120.089 118.700 -0.016 0.000 2.679 94 N HA 0.256 4.996 4.740 -0.000 0.000 0.302 94 N C -3.013 172.492 175.510 -0.008 0.000 1.941 94 N CA -1.440 51.609 53.050 -0.002 0.000 0.875 94 N CB 1.092 39.596 38.487 0.028 0.000 1.278 94 N HN 0.297 nan 8.380 nan 0.000 0.490 95 P HA 0.065 nan 4.420 nan 0.000 0.269 95 P C -0.983 176.288 177.300 -0.049 0.000 1.209 95 P CA 0.184 63.171 63.100 -0.189 0.000 0.776 95 P CB 1.145 32.334 31.700 -0.853 0.000 0.876 96 Q N 1.317 121.259 119.800 0.237 0.000 2.375 96 Q HA 0.229 4.569 4.340 -0.000 0.000 0.271 96 Q C 0.180 176.650 176.000 0.784 0.000 1.074 96 Q CA -0.687 55.406 55.803 0.484 0.000 0.808 96 Q CB 1.875 30.799 28.738 0.309 0.000 1.327 96 Q HN 0.392 nan 8.270 nan 0.000 0.441 97 F N 1.835 122.219 119.950 0.723 0.000 2.098 97 F HA 0.140 4.667 4.527 -0.000 0.000 0.294 97 F C 0.452 176.575 175.800 0.538 0.000 1.107 97 F CA 1.142 59.530 58.000 0.646 0.000 1.234 97 F CB 0.533 39.798 39.000 0.441 0.000 1.002 97 F HN 0.458 nan 8.300 nan 0.000 0.472 98 I N 0.805 121.635 120.570 0.433 0.000 2.466 98 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 98 I C -1.389 174.853 176.117 0.208 0.000 1.026 98 I CA -0.877 60.561 61.300 0.230 0.000 1.078 98 I CB 2.155 40.192 38.000 0.062 0.000 1.249 98 I HN -0.431 nan 8.210 nan 0.000 0.429 99 V N 4.774 124.792 119.914 0.174 0.000 2.487 99 V HA 0.308 4.428 4.120 -0.000 0.000 0.298 99 V C -0.263 175.883 176.094 0.087 0.000 1.028 99 V CA -0.549 61.825 62.300 0.123 0.000 0.860 99 V CB 1.571 33.456 31.823 0.103 0.000 0.991 99 V HN 0.834 nan 8.190 nan 0.000 0.427 100 D N 3.561 123.999 120.400 0.064 0.000 2.708 100 D HA -0.147 4.492 4.640 -0.000 0.000 0.236 100 D C 0.723 177.040 176.300 0.028 0.000 1.146 100 D CA 1.868 55.893 54.000 0.042 0.000 0.662 100 D CB -0.842 39.981 40.800 0.038 0.000 1.059 100 D HN 1.550 nan 8.370 nan 0.000 0.428 101 G N -0.877 107.932 108.800 0.015 0.000 2.787 101 G HA2 0.204 4.164 3.960 -0.000 0.000 0.685 101 G HA3 0.204 4.164 3.960 -0.000 0.000 0.685 101 G C -0.027 174.831 174.900 -0.071 0.000 1.437 101 G CA 0.010 45.089 45.100 -0.035 0.000 0.872 101 G HN 1.094 nan 8.290 nan 0.000 0.566 102 A N 1.180 123.857 122.820 -0.239 0.000 2.478 102 A HA 0.843 5.163 4.320 -0.000 0.000 0.327 102 A C 0.848 178.352 177.584 -0.132 0.000 1.431 102 A CA 1.039 52.819 52.037 -0.430 0.000 1.014 102 A CB -0.058 18.191 19.000 -1.251 0.000 1.143 102 A HN 2.272 nan 8.150 nan 0.000 0.532 103 T N -1.011 113.608 114.554 0.109 0.000 2.910 103 T HA 0.468 4.818 4.350 -0.000 0.000 0.287 103 T C 1.145 175.925 174.700 0.133 0.000 1.050 103 T CA -0.559 61.585 62.100 0.072 0.000 1.011 103 T CB 1.082 69.968 68.868 0.029 0.000 1.195 103 T HN 0.644 nan 8.240 nan 0.000 0.540 104 R N -0.123 120.406 120.500 0.048 0.000 2.189 104 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 104 R C 1.775 178.074 176.300 -0.001 0.000 1.092 104 R CA 1.682 57.795 56.100 0.021 0.000 0.989 104 R CB -1.475 28.811 30.300 -0.022 0.000 0.876 104 R HN 0.781 nan 8.270 nan 0.000 0.457 105 T N -1.250 113.309 114.554 0.008 0.000 3.072 105 T HA -0.037 4.312 4.350 -0.000 0.000 0.266 105 T C 0.810 175.489 174.700 -0.036 0.000 1.127 105 T CA 0.905 62.999 62.100 -0.010 0.000 1.107 105 T CB -0.088 68.782 68.868 0.003 0.000 0.910 105 T HN 0.185 nan 8.240 nan 0.000 0.513 106 D N 1.071 121.463 120.400 -0.013 0.000 2.349 106 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 106 D C 0.136 176.269 176.300 -0.277 0.000 1.029 106 D CA 0.184 54.122 54.000 -0.103 0.000 0.879 106 D CB 0.110 40.940 40.800 0.050 0.000 0.906 106 D HN 0.409 nan 8.370 nan 0.000 0.528 107 I N 1.711 122.156 120.570 -0.207 0.000 2.412 107 I HA 0.141 4.311 4.170 -0.000 0.000 0.279 107 I C -0.447 175.532 176.117 -0.229 0.000 1.063 107 I CA -0.602 60.545 61.300 -0.256 0.000 1.193 107 I CB 0.471 38.359 38.000 -0.185 0.000 1.370 107 I HN -0.154 nan 8.210 nan 0.000 0.479 108 C N 5.307 124.394 119.300 -0.355 0.000 2.335 108 C HA 0.308 4.768 4.460 -0.000 0.000 0.318 108 C C 0.780 175.524 174.990 -0.410 0.000 1.150 108 C CA -0.866 57.914 59.018 -0.396 0.000 1.466 108 C CB 0.632 28.006 27.740 -0.611 0.000 2.024 108 C HN 0.678 nan 8.230 nan 0.000 0.429 109 Q N 1.613 121.358 119.800 -0.092 0.000 2.326 109 Q HA 0.317 4.657 4.340 -0.000 0.000 0.314 109 Q C 0.789 176.834 176.000 0.075 0.000 1.091 109 Q CA 0.851 56.684 55.803 0.050 0.000 0.974 109 Q CB 0.670 29.582 28.738 0.290 0.000 1.220 109 Q HN 0.930 nan 8.270 nan 0.000 0.398 110 G N 1.278 110.160 108.800 0.137 0.000 2.782 110 G HA2 0.487 4.447 3.960 -0.000 0.000 0.201 110 G HA3 0.487 4.447 3.960 -0.000 0.000 0.201 110 G C -0.722 174.242 174.900 0.107 0.000 1.374 110 G CA -0.111 45.073 45.100 0.140 0.000 1.039 110 G HN 0.767 nan 8.290 nan 0.000 0.576 111 A N -0.468 122.378 122.820 0.044 0.000 3.029 111 A HA 0.542 4.862 4.320 -0.000 0.000 0.251 111 A C -0.362 177.368 177.584 0.244 0.000 1.749 111 A CA 0.211 52.277 52.037 0.050 0.000 1.386 111 A CB -1.022 17.919 19.000 -0.097 0.000 1.043 111 A HN 0.653 nan 8.150 nan 0.000 0.638 112 L N -0.942 120.442 121.223 0.267 0.000 2.513 112 L HA 0.647 4.986 4.340 -0.000 0.000 0.261 112 L C 0.441 177.436 176.870 0.208 0.000 0.945 112 L CA -0.008 54.983 54.840 0.252 0.000 0.848 112 L CB 1.863 44.065 42.059 0.238 0.000 1.334 112 L HN 0.175 nan 8.230 nan 0.000 0.407 113 G N 1.693 110.613 108.800 0.200 0.000 3.455 113 G HA2 0.211 4.171 3.960 -0.000 0.000 0.250 113 G HA3 0.211 4.171 3.960 -0.000 0.000 0.250 113 G C -0.196 174.848 174.900 0.239 0.000 1.071 113 G CA 0.285 45.523 45.100 0.230 0.000 1.812 113 G HN 0.699 nan 8.290 nan 0.000 0.643 114 D N -0.310 120.156 120.400 0.110 0.000 3.035 114 D HA 0.013 4.653 4.640 -0.000 0.000 0.290 114 D C 1.650 177.728 176.300 -0.370 0.000 1.360 114 D CA -0.032 53.874 54.000 -0.157 0.000 0.862 114 D CB 0.090 40.709 40.800 -0.302 0.000 1.078 114 D HN 0.217 nan 8.370 nan 0.000 0.487 115 S N -0.013 115.609 115.700 -0.130 0.000 2.399 115 S HA -0.156 4.313 4.470 -0.000 0.000 0.231 115 S C 1.901 176.323 174.600 -0.296 0.000 1.022 115 S CA 0.340 58.376 58.200 -0.273 0.000 0.983 115 S CB -1.039 61.850 63.200 -0.517 0.000 0.803 115 S HN 0.599 nan 8.310 nan 0.000 0.480 116 W N 1.835 123.009 121.300 -0.210 0.000 2.335 116 W HA -0.053 4.607 4.660 -0.000 0.000 0.311 116 W C 1.828 178.192 176.519 -0.258 0.000 1.213 116 W CA 0.676 57.879 57.345 -0.236 0.000 1.274 116 W CB -1.432 27.904 29.460 -0.207 0.000 1.148 116 W HN 0.385 nan 8.180 nan 0.000 0.498 117 L N 1.302 121.790 121.223 -1.225 0.000 2.005 117 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 117 L C 2.467 179.023 176.870 -0.523 0.000 1.072 117 L CA 1.767 55.930 54.840 -1.128 0.000 0.744 117 L CB -1.283 39.760 42.059 -1.692 0.000 0.895 117 L HN -0.147 nan 8.230 nan 0.000 0.433 118 L N 0.247 121.184 121.223 -0.478 0.000 2.079 118 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 118 L C 2.711 179.470 176.870 -0.185 0.000 1.081 118 L CA 1.938 56.607 54.840 -0.285 0.000 0.752 118 L CB -1.795 40.114 42.059 -0.249 0.000 0.896 118 L HN 0.411 nan 8.230 nan 0.000 0.433 119 A N -0.966 121.740 122.820 -0.190 0.000 1.969 119 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 119 A C 2.490 180.098 177.584 0.041 0.000 1.169 119 A CA 1.543 53.522 52.037 -0.096 0.000 0.635 119 A CB -0.691 18.242 19.000 -0.111 0.000 0.810 119 A HN 0.381 nan 8.150 nan 0.000 0.445 120 A N 0.103 122.955 122.820 0.053 0.000 1.898 120 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 120 A C 2.097 179.840 177.584 0.265 0.000 1.181 120 A CA 1.443 53.689 52.037 0.348 0.000 0.620 120 A CB -0.574 18.609 19.000 0.305 0.000 0.819 120 A HN 0.483 nan 8.150 nan 0.000 0.442 121 I N -0.172 120.453 120.570 0.092 0.000 2.226 121 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 121 I C 2.991 179.096 176.117 -0.020 0.000 1.100 121 I CA 1.007 62.257 61.300 -0.084 0.000 1.374 121 I CB -0.414 37.506 38.000 -0.133 0.000 1.057 121 I HN 0.362 nan 8.210 nan 0.000 0.413 122 A N 0.295 123.108 122.820 -0.011 0.000 1.883 122 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 122 A C 2.501 180.082 177.584 -0.006 0.000 1.186 122 A CA 2.420 54.453 52.037 -0.007 0.000 0.624 122 A CB -0.850 18.128 19.000 -0.035 0.000 0.822 122 A HN 0.392 nan 8.150 nan 0.000 0.444 123 S N -0.590 115.125 115.700 0.025 0.000 2.382 123 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 123 S C 1.845 176.420 174.600 -0.041 0.000 1.027 123 S CA 1.349 59.549 58.200 -0.000 0.000 0.991 123 S CB -0.473 62.766 63.200 0.063 0.000 0.823 123 S HN 0.507 nan 8.310 nan 0.000 0.469 124 L N 2.468 123.675 121.223 -0.026 0.000 2.043 124 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 124 L C 2.476 179.273 176.870 -0.123 0.000 1.075 124 L CA 2.402 57.189 54.840 -0.088 0.000 0.752 124 L CB -1.555 40.397 42.059 -0.178 0.000 0.891 124 L HN 0.505 nan 8.230 nan 0.000 0.432 125 T N -3.349 111.148 114.554 -0.096 0.000 3.025 125 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 125 T C 1.791 176.416 174.700 -0.125 0.000 1.126 125 T CA 1.290 63.316 62.100 -0.122 0.000 1.105 125 T CB -0.685 68.157 68.868 -0.044 0.000 0.884 125 T HN 0.435 nan 8.240 nan 0.000 0.522 126 L N 0.355 121.514 121.223 -0.107 0.000 2.554 126 L HA 0.293 4.633 4.340 -0.000 0.000 0.226 126 L C 1.149 177.950 176.870 -0.115 0.000 1.137 126 L CA 0.274 55.051 54.840 -0.105 0.000 0.863 126 L CB -0.286 41.712 42.059 -0.101 0.000 0.985 126 L HN 0.362 nan 8.230 nan 0.000 0.451 127 N N 0.219 118.839 118.700 -0.132 0.000 2.696 127 N HA 0.048 4.788 4.740 -0.000 0.000 0.246 127 N C 1.011 176.413 175.510 -0.180 0.000 1.057 127 N CA -0.214 52.758 53.050 -0.130 0.000 0.867 127 N CB 0.743 39.162 38.487 -0.112 0.000 1.141 127 N HN 0.023 nan 8.380 nan 0.000 0.517 128 E N 0.868 120.955 120.200 -0.188 0.000 2.108 128 E HA -0.254 4.096 4.350 -0.000 0.000 0.203 128 E C 1.205 177.620 176.600 -0.308 0.000 1.022 128 E CA 1.839 58.059 56.400 -0.301 0.000 0.823 128 E CB -0.715 28.915 29.700 -0.116 0.000 0.744 128 E HN 0.584 nan 8.360 nan 0.000 0.456 129 T N 2.397 116.887 114.554 -0.106 0.000 2.607 129 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 129 T C 2.011 176.668 174.700 -0.073 0.000 1.049 129 T CA 1.641 63.721 62.100 -0.034 0.000 1.162 129 T CB -0.161 68.688 68.868 -0.032 0.000 0.863 129 T HN 0.080 nan 8.240 nan 0.000 0.424 130 I N 0.920 121.430 120.570 -0.099 0.000 2.394 130 I HA -0.014 4.156 4.170 -0.000 0.000 0.251 130 I C 2.324 178.370 176.117 -0.119 0.000 1.136 130 I CA 0.708 61.961 61.300 -0.079 0.000 1.425 130 I CB -1.492 36.488 38.000 -0.034 0.000 1.079 130 I HN 0.198 nan 8.210 nan 0.000 0.425 131 L N 1.221 122.309 121.223 -0.225 0.000 2.012 131 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 131 L C 2.656 179.390 176.870 -0.226 0.000 1.073 131 L CA 2.080 56.741 54.840 -0.299 0.000 0.748 131 L CB -1.050 40.731 42.059 -0.463 0.000 0.891 131 L HN 0.254 nan 8.230 nan 0.000 0.431 132 H N -0.760 118.271 119.070 -0.065 0.000 2.491 132 H HA -0.091 4.465 4.556 -0.000 0.000 0.290 132 H C 2.279 177.583 175.328 -0.039 0.000 1.050 132 H CA 1.310 57.352 56.048 -0.009 0.000 1.309 132 H CB -0.190 29.600 29.762 0.046 0.000 1.392 132 H HN 0.346 nan 8.280 nan 0.000 0.554 133 R N 1.106 121.609 120.500 0.004 0.000 2.055 133 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 133 R C 2.129 178.399 176.300 -0.049 0.000 1.143 133 R CA 1.489 57.521 56.100 -0.113 0.000 0.945 133 R CB -0.963 29.177 30.300 -0.266 0.000 0.841 133 R HN 0.018 nan 8.270 nan 0.000 0.429 134 V N 0.161 120.095 119.914 0.034 0.000 2.343 134 V HA -0.047 4.073 4.120 -0.000 0.000 0.247 134 V C 0.700 176.927 176.094 0.221 0.000 1.051 134 V CA 1.342 63.745 62.300 0.172 0.000 1.036 134 V CB -0.115 31.769 31.823 0.103 0.000 0.654 134 V HN 0.157 nan 8.190 nan 0.000 0.451 135 V N 2.235 122.236 119.914 0.145 0.000 2.257 135 V HA 0.312 4.432 4.120 -0.000 0.000 0.269 135 V C -2.486 173.640 176.094 0.052 0.000 1.040 135 V CA -1.784 60.645 62.300 0.215 0.000 0.813 135 V CB 0.706 32.638 31.823 0.181 0.000 1.065 135 V HN 0.334 nan 8.190 nan 0.000 0.457 136 P HA 0.051 nan 4.420 nan 0.000 0.263 136 P C -0.529 176.652 177.300 -0.198 0.000 1.195 136 P CA 0.153 63.043 63.100 -0.350 0.000 0.762 136 P CB 0.058 31.322 31.700 -0.726 0.000 0.799 137 Y N 0.981 121.262 120.300 -0.033 0.000 2.299 137 Y HA 0.488 5.038 4.550 -0.000 0.000 0.335 137 Y C 1.529 177.414 175.900 -0.025 0.000 1.287 137 Y CA -0.544 57.557 58.100 0.002 0.000 1.424 137 Y CB -0.318 38.113 38.460 -0.048 0.000 1.326 137 Y HN 0.720 nan 8.280 nan 0.000 0.567 138 G N 0.070 109.010 108.800 0.232 0.000 2.141 138 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 138 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 138 G C -0.423 174.472 174.900 -0.008 0.000 0.984 138 G CA -0.081 45.094 45.100 0.125 0.000 0.660 138 G HN 0.746 nan 8.290 nan 0.000 0.525 139 Q N 0.281 120.013 119.800 -0.114 0.000 2.256 139 Q HA 0.700 5.040 4.340 -0.000 0.000 0.257 139 Q C 0.139 176.018 176.000 -0.202 0.000 0.936 139 Q CA 0.103 55.708 55.803 -0.331 0.000 0.903 139 Q CB 2.091 30.341 28.738 -0.813 0.000 1.263 139 Q HN 0.824 nan 8.270 nan 0.000 0.440 140 S N 0.261 115.903 115.700 -0.097 0.000 2.636 140 S HA 0.466 4.936 4.470 -0.000 0.000 0.268 140 S C -0.810 173.814 174.600 0.041 0.000 1.159 140 S CA -0.756 57.506 58.200 0.104 0.000 0.815 140 S CB 0.258 63.565 63.200 0.178 0.000 1.130 140 S HN 0.491 nan 8.310 nan 0.000 0.471 141 F N 1.081 121.168 119.950 0.228 0.000 2.693 141 F HA 0.391 4.918 4.527 -0.000 0.000 0.303 141 F C 1.549 177.286 175.800 -0.105 0.000 1.097 141 F CA -0.213 57.746 58.000 -0.069 0.000 1.330 141 F CB 0.130 39.020 39.000 -0.184 0.000 1.067 141 F HN 0.439 nan 8.300 nan 0.000 0.565 142 Q N -0.007 119.903 119.800 0.183 0.000 3.080 142 Q HA 0.131 4.471 4.340 -0.000 0.000 0.219 142 Q C 0.242 176.323 176.000 0.136 0.000 1.169 142 Q CA -0.402 55.484 55.803 0.139 0.000 0.315 142 Q CB -0.445 28.369 28.738 0.127 0.000 5.814 142 Q HN 0.043 nan 8.270 nan 0.000 0.319 143 E N 0.059 120.318 120.200 0.099 0.000 2.558 143 E HA 0.224 4.574 4.350 -0.000 0.000 0.255 143 E C 0.351 176.986 176.600 0.057 0.000 0.968 143 E CA 1.350 57.793 56.400 0.072 0.000 0.939 143 E CB -0.282 29.449 29.700 0.052 0.000 0.921 143 E HN 0.599 nan 8.360 nan 0.000 0.477 144 G N 3.494 112.317 108.800 0.039 0.000 2.159 144 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.256 144 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.256 144 G C -0.132 174.747 174.900 -0.035 0.000 0.977 144 G CA 0.274 45.364 45.100 -0.017 0.000 0.652 144 G HN 0.666 nan 8.290 nan 0.000 0.531 145 Y N 0.675 120.922 120.300 -0.088 0.000 2.526 145 Y HA 0.424 4.974 4.550 -0.000 0.000 0.330 145 Y C 0.731 176.573 175.900 -0.096 0.000 1.156 145 Y CA 0.333 58.361 58.100 -0.121 0.000 1.419 145 Y CB 1.035 39.495 38.460 0.001 0.000 1.250 145 Y HN 0.655 nan 8.280 nan 0.000 0.540 146 A N 4.241 126.569 122.820 -0.820 0.000 2.543 146 A HA 0.455 4.775 4.320 -0.000 0.000 0.279 146 A C 0.983 178.170 177.584 -0.662 0.000 0.917 146 A CA 0.051 51.712 52.037 -0.626 0.000 1.036 146 A CB -0.807 17.975 19.000 -0.362 0.000 1.227 146 A HN 1.787 nan 8.150 nan 0.000 0.503 147 G N -0.027 108.040 108.800 -1.221 0.000 2.198 147 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 147 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 147 G C 0.019 174.933 174.900 0.024 0.000 1.025 147 G CA 0.771 45.641 45.100 -0.383 0.000 0.769 147 G HN 1.293 nan 8.290 nan 0.000 0.507 148 I N -0.969 119.437 120.570 -0.274 0.000 2.619 148 I HA 0.819 4.989 4.170 -0.000 0.000 0.292 148 I C -0.897 175.029 176.117 -0.319 0.000 1.100 148 I CA -1.508 59.748 61.300 -0.073 0.000 1.043 148 I CB 1.260 39.045 38.000 -0.359 0.000 1.239 148 I HN -0.075 nan 8.210 nan 0.000 0.420 149 F N 4.606 124.691 119.950 0.224 0.000 2.629 149 F HA 0.603 5.130 4.527 -0.000 0.000 0.316 149 F C -0.451 175.366 175.800 0.029 0.000 1.081 149 F CA -0.505 57.542 58.000 0.078 0.000 0.954 149 F CB 1.796 40.842 39.000 0.076 0.000 1.337 149 F HN 0.531 nan 8.300 nan 0.000 0.474 150 H N -1.412 117.381 119.070 -0.461 0.000 2.980 150 H HA 0.829 5.385 4.556 -0.000 0.000 0.367 150 H C -2.099 172.778 175.328 -0.753 0.000 1.206 150 H CA -1.138 54.655 56.048 -0.426 0.000 1.126 150 H CB 2.305 31.760 29.762 -0.513 0.000 1.838 150 H HN 0.407 nan 8.280 nan 0.000 0.552 151 F N -0.215 119.760 119.950 0.042 0.000 2.626 151 F HA 0.370 4.897 4.527 0.000 0.000 0.311 151 F C -0.708 175.152 175.800 0.100 0.000 1.088 151 F CA -0.866 57.154 58.000 0.033 0.000 0.949 151 F CB 2.795 41.897 39.000 0.170 0.000 1.322 151 F HN 0.551 nan 8.300 nan 0.000 0.461 152 Q N 2.456 122.453 119.800 0.328 0.000 2.333 152 Q HA 0.770 5.110 4.340 -0.000 0.000 0.267 152 Q C -1.403 174.928 176.000 0.552 0.000 1.012 152 Q CA -0.733 55.294 55.803 0.374 0.000 0.824 152 Q CB 2.950 31.863 28.738 0.292 0.000 1.290 152 Q HN 0.513 nan 8.270 nan 0.000 0.449 153 L N 0.665 122.169 121.223 0.467 0.000 2.333 153 L HA 0.524 4.864 4.340 -0.000 0.000 0.263 153 L C -0.933 175.961 176.870 0.040 0.000 1.014 153 L CA -0.967 54.085 54.840 0.352 0.000 0.820 153 L CB 2.098 44.205 42.059 0.081 0.000 1.352 153 L HN 0.627 nan 8.230 nan 0.000 0.421 154 W N 3.323 124.329 121.300 -0.491 0.000 2.367 154 W HA 0.359 5.018 4.660 -0.000 0.000 0.329 154 W C -1.333 174.868 176.519 -0.529 0.000 1.066 154 W CA -0.160 56.663 57.345 -0.869 0.000 1.435 154 W CB 1.195 30.040 29.460 -1.026 0.000 1.296 154 W HN 0.545 nan 8.180 nan 0.000 0.401 155 Q N 4.437 123.670 119.800 -0.944 0.000 2.456 155 Q HA 0.250 4.589 4.340 -0.000 0.000 0.283 155 Q C -0.020 175.413 176.000 -0.946 0.000 1.084 155 Q CA -0.871 54.319 55.803 -1.021 0.000 0.801 155 Q CB 1.746 29.769 28.738 -1.192 0.000 1.434 155 Q HN 0.485 nan 8.270 nan 0.000 0.419 156 F N 0.149 119.838 119.950 -0.434 0.000 3.100 156 F HA -0.232 4.295 4.527 -0.000 0.000 0.284 156 F C 1.072 176.607 175.800 -0.442 0.000 0.875 156 F CA 1.342 59.145 58.000 -0.328 0.000 1.039 156 F CB -2.299 36.573 39.000 -0.213 0.000 1.111 156 F HN 0.888 nan 8.300 nan 0.000 0.575 157 G N -0.062 108.352 108.800 -0.644 0.000 2.225 157 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.264 157 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.264 157 G C -0.034 174.195 174.900 -1.118 0.000 1.060 157 G CA 0.510 45.166 45.100 -0.741 0.000 0.833 157 G HN 1.195 nan 8.290 nan 0.000 0.498 158 E N -2.489 116.664 120.200 -1.745 0.000 2.403 158 E HA 0.369 4.719 4.350 -0.000 0.000 0.280 158 E C -1.089 175.077 176.600 -0.723 0.000 1.101 158 E CA -1.460 54.326 56.400 -1.023 0.000 0.856 158 E CB 0.379 29.911 29.700 -0.279 0.000 1.303 158 E HN 0.185 nan 8.360 nan 0.000 0.441 159 W N 1.502 122.838 121.300 0.059 0.000 2.345 159 W HA 0.460 5.120 4.660 -0.000 0.000 0.308 159 W C -0.491 176.081 176.519 0.088 0.000 1.273 159 W CA -0.212 57.239 57.345 0.177 0.000 1.243 159 W CB 1.322 30.939 29.460 0.262 0.000 1.260 159 W HN 0.243 nan 8.180 nan 0.000 0.509 160 V N 3.221 123.301 119.914 0.277 0.000 2.628 160 V HA 0.219 4.339 4.120 -0.000 0.000 0.306 160 V C -0.672 175.576 176.094 0.257 0.000 1.045 160 V CA -1.037 61.394 62.300 0.219 0.000 0.905 160 V CB 1.938 33.830 31.823 0.115 0.000 0.997 160 V HN 0.363 nan 8.190 nan 0.000 0.436 161 D N 2.353 122.905 120.400 0.253 0.000 2.274 161 D HA 0.554 5.194 4.640 -0.000 0.000 0.239 161 D C -0.902 175.566 176.300 0.280 0.000 1.104 161 D CA -0.113 54.039 54.000 0.254 0.000 0.840 161 D CB 1.551 42.492 40.800 0.236 0.000 1.100 161 D HN 0.319 nan 8.370 nan 0.000 0.477 162 V N 4.839 124.920 119.914 0.278 0.000 2.459 162 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 162 V C 0.233 176.543 176.094 0.360 0.000 1.029 162 V CA -0.850 61.637 62.300 0.312 0.000 0.874 162 V CB 1.388 33.313 31.823 0.170 0.000 0.985 162 V HN 0.535 nan 8.190 nan 0.000 0.438 163 V N 3.715 123.853 119.914 0.374 0.000 2.975 163 V HA 1.002 5.122 4.120 -0.000 0.000 0.318 163 V C -0.324 176.062 176.094 0.486 0.000 1.077 163 V CA -0.647 61.884 62.300 0.386 0.000 1.000 163 V CB 1.837 33.818 31.823 0.263 0.000 1.066 163 V HN 1.053 nan 8.190 nan 0.000 0.452 164 V N -0.150 120.106 119.914 0.570 0.000 3.147 164 V HA 0.698 4.817 4.120 -0.000 0.000 0.299 164 V C -0.950 175.581 176.094 0.729 0.000 1.302 164 V CA -0.562 62.124 62.300 0.642 0.000 1.015 164 V CB 1.426 33.616 31.823 0.610 0.000 1.086 164 V HN 1.213 nan 8.190 nan 0.000 0.437 165 D N 0.803 121.596 120.400 0.654 0.000 2.387 165 D HA 0.377 5.017 4.640 -0.000 0.000 0.251 165 D C 0.353 176.997 176.300 0.573 0.000 1.141 165 D CA 0.029 54.393 54.000 0.607 0.000 0.987 165 D CB 0.841 41.774 40.800 0.221 0.000 1.116 165 D HN 0.777 nan 8.370 nan 0.000 0.491 166 D N -0.065 120.682 120.400 0.579 0.000 2.336 166 D HA 0.021 4.661 4.640 -0.000 0.000 0.228 166 D C 0.122 176.689 176.300 0.444 0.000 1.120 166 D CA -0.391 53.950 54.000 0.569 0.000 0.839 166 D CB -0.603 40.640 40.800 0.739 0.000 0.932 166 D HN 0.303 nan 8.370 nan 0.000 0.509 167 L N 0.696 122.169 121.223 0.417 0.000 2.418 167 L HA 0.234 4.574 4.340 -0.000 0.000 0.274 167 L C 0.121 177.351 176.870 0.600 0.000 1.135 167 L CA -0.052 55.047 54.840 0.432 0.000 0.870 167 L CB 0.601 42.870 42.059 0.351 0.000 1.154 167 L HN -0.064 nan 8.230 nan 0.000 0.462 168 L N 5.631 127.115 121.223 0.436 0.000 2.354 168 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 168 L C -2.339 174.497 176.870 -0.057 0.000 1.005 168 L CA -2.127 52.887 54.840 0.290 0.000 0.819 168 L CB 2.125 44.334 42.059 0.250 0.000 1.311 168 L HN 0.320 nan 8.230 nan 0.000 0.423 169 P HA 0.131 nan 4.420 nan 0.000 0.271 169 P C -0.873 176.166 177.300 -0.434 0.000 1.226 169 P CA -0.088 62.574 63.100 -0.731 0.000 0.765 169 P CB 0.797 32.015 31.700 -0.802 0.000 0.835 170 T N 0.302 114.640 114.554 -0.360 0.000 2.883 170 T HA 0.665 5.015 4.350 -0.000 0.000 0.296 170 T C -1.141 173.411 174.700 -0.247 0.000 1.117 170 T CA -1.001 60.946 62.100 -0.254 0.000 1.006 170 T CB 1.945 70.735 68.868 -0.130 0.000 1.191 170 T HN 0.225 nan 8.240 nan 0.000 0.508 171 K N 0.718 120.991 120.400 -0.212 0.000 2.565 171 K HA 0.395 4.715 4.320 -0.000 0.000 0.249 171 K C -1.078 175.442 176.600 -0.133 0.000 0.958 171 K CA -0.488 55.694 56.287 -0.175 0.000 0.806 171 K CB 0.830 33.213 32.500 -0.195 0.000 1.194 171 K HN 0.761 nan 8.250 nan 0.000 0.434 172 D N 3.211 123.551 120.400 -0.100 0.000 2.772 172 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 172 D C 0.656 176.912 176.300 -0.074 0.000 1.143 172 D CA 1.888 55.842 54.000 -0.077 0.000 0.700 172 D CB -1.177 39.578 40.800 -0.075 0.000 1.076 172 D HN 1.102 nan 8.370 nan 0.000 0.430 173 G N -1.362 107.396 108.800 -0.071 0.000 2.184 173 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 173 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 173 G C 0.258 175.121 174.900 -0.061 0.000 0.975 173 G CA 0.751 45.819 45.100 -0.053 0.000 0.642 173 G HN 0.339 nan 8.290 nan 0.000 0.536 174 K N 0.221 120.558 120.400 -0.104 0.000 2.207 174 K HA 0.592 4.912 4.320 -0.000 0.000 0.255 174 K C 0.770 177.262 176.600 -0.179 0.000 0.941 174 K CA -0.980 55.223 56.287 -0.140 0.000 0.825 174 K CB 1.607 33.996 32.500 -0.185 0.000 1.119 174 K HN 0.221 nan 8.250 nan 0.000 0.430 175 L N 2.530 123.654 121.223 -0.165 0.000 2.578 175 L HA -0.072 4.268 4.340 -0.000 0.000 0.279 175 L C 1.663 178.351 176.870 -0.302 0.000 1.227 175 L CA -0.181 54.557 54.840 -0.169 0.000 0.900 175 L CB 0.166 42.194 42.059 -0.050 0.000 1.144 175 L HN 0.368 nan 8.230 nan 0.000 0.496 176 V N 3.677 123.318 119.914 -0.455 0.000 2.488 176 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 176 V C 0.983 176.617 176.094 -0.765 0.000 1.046 176 V CA 1.360 63.230 62.300 -0.717 0.000 1.053 176 V CB -0.411 30.743 31.823 -1.115 0.000 0.679 176 V HN 0.481 nan 8.190 nan 0.000 0.458 177 F N -1.477 118.376 119.950 -0.162 0.000 2.672 177 F HA 0.444 4.971 4.527 -0.000 0.000 0.245 177 F C 0.595 176.424 175.800 0.048 0.000 1.151 177 F CA -0.952 56.994 58.000 -0.089 0.000 1.018 177 F CB -0.493 38.392 39.000 -0.192 0.000 2.068 177 F HN -0.334 nan 8.300 nan 0.000 0.583 178 V N 2.000 122.061 119.914 0.246 0.000 2.901 178 V HA 0.157 4.277 4.120 -0.000 0.000 0.307 178 V C -0.343 175.776 176.094 0.042 0.000 1.084 178 V CA 0.215 62.542 62.300 0.045 0.000 1.184 178 V CB -0.131 31.647 31.823 -0.075 0.000 0.941 178 V HN 0.749 nan 8.190 nan 0.000 0.493 179 H N 2.856 121.846 119.070 -0.134 0.000 3.017 179 H HA 0.508 5.064 4.556 -0.000 0.000 0.346 179 H C -0.792 174.396 175.328 -0.234 0.000 1.286 179 H CA -0.607 55.323 56.048 -0.196 0.000 1.120 179 H CB 1.441 31.104 29.762 -0.165 0.000 1.860 179 H HN 0.571 nan 8.280 nan 0.000 0.542 180 S N -0.794 114.776 115.700 -0.215 0.000 2.646 180 S HA 0.519 4.989 4.470 -0.000 0.000 0.276 180 S C 1.307 175.847 174.600 -0.101 0.000 1.222 180 S CA 0.054 58.118 58.200 -0.226 0.000 1.014 180 S CB 0.978 64.027 63.200 -0.252 0.000 0.991 180 S HN 0.801 nan 8.310 nan 0.000 0.533 181 A N 2.620 125.391 122.820 -0.082 0.000 2.070 181 A HA 0.028 4.347 4.320 -0.000 0.000 0.220 181 A C 1.077 178.642 177.584 -0.031 0.000 1.159 181 A CA 1.057 53.077 52.037 -0.028 0.000 0.656 181 A CB -0.282 18.706 19.000 -0.020 0.000 0.800 181 A HN 0.734 nan 8.150 nan 0.000 0.453 182 Q N 0.098 119.864 119.800 -0.056 0.000 2.361 182 Q HA 0.280 4.620 4.340 -0.000 0.000 0.250 182 Q C 1.225 177.149 176.000 -0.127 0.000 1.023 182 Q CA 0.385 56.151 55.803 -0.062 0.000 0.915 182 Q CB 1.014 29.729 28.738 -0.038 0.000 1.238 182 Q HN 0.398 nan 8.270 nan 0.000 0.451 183 G N 3.288 112.025 108.800 -0.105 0.000 2.501 183 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 183 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 183 G C 0.802 175.565 174.900 -0.229 0.000 1.114 183 G CA 0.901 45.913 45.100 -0.146 0.000 0.757 183 G HN 0.766 nan 8.290 nan 0.000 0.559 184 N N -1.047 117.541 118.700 -0.187 0.000 2.214 184 N HA 0.163 4.903 4.740 -0.000 0.000 0.214 184 N C 0.243 175.615 175.510 -0.230 0.000 1.132 184 N CA -0.298 52.674 53.050 -0.131 0.000 0.856 184 N CB 0.436 38.936 38.487 0.022 0.000 1.020 184 N HN 0.311 nan 8.380 nan 0.000 0.509 185 E N 0.329 120.263 120.200 -0.442 0.000 2.175 185 E HA 0.179 4.529 4.350 -0.000 0.000 0.278 185 E C -0.934 175.299 176.600 -0.611 0.000 0.969 185 E CA -0.744 55.496 56.400 -0.266 0.000 0.796 185 E CB 0.703 30.354 29.700 -0.081 0.000 1.104 185 E HN 0.249 nan 8.360 nan 0.000 0.395 186 F N 3.634 123.640 119.950 0.094 0.000 2.746 186 F HA 0.126 4.652 4.527 -0.000 0.000 0.320 186 F C 1.361 177.138 175.800 -0.038 0.000 1.097 186 F CA -0.830 57.207 58.000 0.061 0.000 1.195 186 F CB 0.161 39.305 39.000 0.240 0.000 1.056 186 F HN 0.639 nan 8.300 nan 0.000 0.562 187 W N 0.997 122.178 121.300 -0.197 0.000 2.342 187 W HA -0.183 4.477 4.660 0.000 0.000 0.297 187 W C 1.782 178.192 176.519 -0.181 0.000 1.213 187 W CA 1.540 58.559 57.345 -0.544 0.000 1.251 187 W CB -1.445 27.374 29.460 -1.069 0.000 1.136 187 W HN 0.171 nan 8.180 nan 0.000 0.526 188 S N 1.498 116.412 115.700 -1.310 0.000 2.406 188 S HA 0.081 4.551 4.470 -0.000 0.000 0.228 188 S C 2.207 176.512 174.600 -0.492 0.000 1.020 188 S CA 1.188 58.653 58.200 -1.224 0.000 0.965 188 S CB -0.875 61.414 63.200 -1.518 0.000 0.798 188 S HN 0.300 nan 8.310 nan 0.000 0.488 189 A N 1.993 124.652 122.820 -0.268 0.000 1.930 189 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 189 A C 2.269 179.916 177.584 0.105 0.000 1.175 189 A CA 1.174 53.212 52.037 0.002 0.000 0.627 189 A CB -0.775 18.317 19.000 0.154 0.000 0.815 189 A HN 0.522 nan 8.150 nan 0.000 0.443 190 L N -1.038 120.268 121.223 0.138 0.000 2.109 190 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 190 L C 2.488 179.283 176.870 -0.125 0.000 1.086 190 L CA 0.847 55.846 54.840 0.266 0.000 0.760 190 L CB -0.441 41.944 42.059 0.544 0.000 0.910 190 L HN 0.462 nan 8.230 nan 0.000 0.437 191 L N 0.116 120.977 121.223 -0.604 0.000 2.056 191 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 191 L C 2.414 179.058 176.870 -0.376 0.000 1.078 191 L CA 1.778 55.982 54.840 -1.061 0.000 0.749 191 L CB -0.607 41.043 42.059 -0.681 0.000 0.901 191 L HN 0.277 nan 8.230 nan 0.000 0.433 192 E N -0.473 119.606 120.200 -0.201 0.000 2.150 192 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 192 E C 2.198 178.774 176.600 -0.040 0.000 0.985 192 E CA 1.147 57.496 56.400 -0.085 0.000 0.814 192 E CB -0.068 29.616 29.700 -0.027 0.000 0.752 192 E HN 0.555 nan 8.360 nan 0.000 0.466 193 K N 0.052 120.484 120.400 0.054 0.000 2.097 193 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 193 K C 2.026 178.620 176.600 -0.011 0.000 1.050 193 K CA 1.012 57.358 56.287 0.099 0.000 0.938 193 K CB -0.122 32.626 32.500 0.413 0.000 0.718 193 K HN 0.133 nan 8.250 nan 0.000 0.442 194 A N 0.225 123.066 122.820 0.035 0.000 1.902 194 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 194 A C 2.023 179.546 177.584 -0.102 0.000 1.181 194 A CA 1.269 53.333 52.037 0.045 0.000 0.623 194 A CB -0.819 18.300 19.000 0.198 0.000 0.818 194 A HN 0.539 nan 8.150 nan 0.000 0.443 195 Y N 0.286 120.471 120.300 -0.192 0.000 2.242 195 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 195 Y C 2.693 178.419 175.900 -0.291 0.000 1.137 195 Y CA 1.125 59.098 58.100 -0.212 0.000 1.181 195 Y CB -0.277 38.079 38.460 -0.174 0.000 0.989 195 Y HN 0.327 nan 8.280 nan 0.000 0.527 196 A N 0.263 122.956 122.820 -0.212 0.000 1.902 196 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 196 A C 2.251 179.470 177.584 -0.609 0.000 1.181 196 A CA 1.934 53.745 52.037 -0.376 0.000 0.623 196 A CB -0.741 17.816 19.000 -0.739 0.000 0.818 196 A HN 0.506 nan 8.150 nan 0.000 0.443 197 K N 0.226 120.038 120.400 -0.981 0.000 2.009 197 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 197 K C 1.839 178.116 176.600 -0.538 0.000 1.049 197 K CA 2.125 57.602 56.287 -1.351 0.000 0.929 197 K CB -0.452 31.487 32.500 -0.934 0.000 0.714 197 K HN 0.449 nan 8.250 nan 0.000 0.440 198 V N -0.689 118.952 119.914 -0.455 0.000 2.913 198 V HA -0.107 4.013 4.120 -0.000 0.000 0.260 198 V C 1.331 177.267 176.094 -0.263 0.000 1.098 198 V CA 1.716 63.766 62.300 -0.416 0.000 1.121 198 V CB -0.568 30.817 31.823 -0.731 0.000 0.714 198 V HN 0.304 nan 8.190 nan 0.000 0.487 199 N N 0.444 118.982 118.700 -0.270 0.000 2.325 199 N HA 0.233 4.973 4.740 -0.000 0.000 0.182 199 N C 1.580 177.087 175.510 -0.005 0.000 1.088 199 N CA 1.131 54.106 53.050 -0.125 0.000 0.879 199 N CB 1.296 39.733 38.487 -0.084 0.000 0.983 199 N HN 0.736 nan 8.380 nan 0.000 0.471 200 G N 0.530 109.328 108.800 -0.004 0.000 2.307 200 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.210 200 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.210 200 G C 0.006 175.118 174.900 0.353 0.000 1.005 200 G CA 0.304 45.496 45.100 0.155 0.000 0.634 200 G HN 0.653 nan 8.290 nan 0.000 0.496 201 S N -2.038 113.846 115.700 0.308 0.000 2.688 201 S HA 0.506 4.976 4.470 -0.000 0.000 0.269 201 S C 0.195 174.942 174.600 0.245 0.000 1.060 201 S CA 0.112 58.587 58.200 0.459 0.000 0.844 201 S CB 0.306 63.773 63.200 0.445 0.000 1.095 201 S HN 0.507 nan 8.310 nan 0.000 0.466 202 Y N 0.847 121.272 120.300 0.209 0.000 2.200 202 Y HA 0.003 4.552 4.550 -0.000 0.000 0.290 202 Y C 2.712 178.589 175.900 -0.038 0.000 1.137 202 Y CA 2.024 60.081 58.100 -0.071 0.000 1.163 202 Y CB -0.140 38.010 38.460 -0.516 0.000 0.988 202 Y HN 0.936 nan 8.280 nan 0.000 0.518 203 E N 0.185 120.483 120.200 0.163 0.000 2.118 203 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 203 E C 2.253 178.968 176.600 0.192 0.000 0.992 203 E CA 0.898 57.336 56.400 0.063 0.000 0.804 203 E CB -0.203 29.352 29.700 -0.242 0.000 0.741 203 E HN 0.435 nan 8.360 nan 0.000 0.458 204 A N 0.637 123.639 122.820 0.304 0.000 2.076 204 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 204 A C 1.927 179.673 177.584 0.270 0.000 1.160 204 A CA 0.916 53.142 52.037 0.316 0.000 0.653 204 A CB -0.417 18.736 19.000 0.254 0.000 0.801 204 A HN 0.321 nan 8.150 nan 0.000 0.455 205 L N -0.468 120.920 121.223 0.274 0.000 2.592 205 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 205 L C 1.101 178.237 176.870 0.444 0.000 1.127 205 L CA -0.074 55.014 54.840 0.413 0.000 0.884 205 L CB -0.073 42.130 42.059 0.241 0.000 1.065 205 L HN 0.275 nan 8.230 nan 0.000 0.457 206 S N 1.206 117.079 115.700 0.289 0.000 2.429 206 S HA 0.442 4.912 4.470 -0.000 0.000 0.292 206 S C 0.544 175.283 174.600 0.231 0.000 1.183 206 S CA 0.318 58.667 58.200 0.248 0.000 1.088 206 S CB -0.438 62.857 63.200 0.158 0.000 1.018 206 S HN 0.568 nan 8.310 nan 0.000 0.511 207 G N 2.997 111.975 108.800 0.297 0.000 2.999 207 G HA2 0.358 4.318 3.960 -0.000 0.000 0.686 207 G HA3 0.358 4.318 3.960 -0.000 0.000 0.686 207 G C -0.034 174.727 174.900 -0.231 0.000 1.057 207 G CA -0.432 44.734 45.100 0.110 0.000 0.784 207 G HN 1.463 nan 8.290 nan 0.000 0.575 208 G N -0.821 107.582 108.800 -0.662 0.000 2.430 208 G HA2 0.647 4.607 3.960 -0.000 0.000 0.300 208 G HA3 0.647 4.607 3.960 -0.000 0.000 0.300 208 G C -0.711 173.616 174.900 -0.955 0.000 1.330 208 G CA 0.430 44.699 45.100 -1.387 0.000 0.813 208 G HN 2.119 nan 8.290 nan 0.000 0.487 209 C N 0.740 119.508 119.300 -0.887 0.000 2.281 209 C HA 0.645 5.105 4.460 -0.000 0.000 0.325 209 C C 2.134 176.980 174.990 -0.240 0.000 1.282 209 C CA 0.465 59.227 59.018 -0.428 0.000 1.640 209 C CB -0.025 27.500 27.740 -0.358 0.000 2.288 209 C HN 0.802 nan 8.230 nan 0.000 0.507 210 T N 2.974 117.452 114.554 -0.127 0.000 2.737 210 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 210 T C 1.962 176.364 174.700 -0.497 0.000 1.040 210 T CA 2.267 64.223 62.100 -0.239 0.000 1.142 210 T CB -0.044 68.605 68.868 -0.366 0.000 0.861 210 T HN 0.814 nan 8.240 nan 0.000 0.456 211 S N 0.935 116.463 115.700 -0.286 0.000 2.399 211 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 211 S C 2.064 176.657 174.600 -0.011 0.000 1.022 211 S CA 0.942 59.091 58.200 -0.085 0.000 0.983 211 S CB -0.248 62.968 63.200 0.025 0.000 0.803 211 S HN 0.611 nan 8.310 nan 0.000 0.480 212 E N 1.057 121.221 120.200 -0.059 0.000 2.110 212 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 212 E C 2.323 178.969 176.600 0.077 0.000 0.988 212 E CA 1.031 57.428 56.400 -0.004 0.000 0.804 212 E CB -0.207 29.435 29.700 -0.098 0.000 0.745 212 E HN 0.527 nan 8.360 nan 0.000 0.458 213 A N 0.913 123.788 122.820 0.091 0.000 1.897 213 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 213 A C 1.837 179.383 177.584 -0.062 0.000 1.181 213 A CA 0.905 52.870 52.037 -0.120 0.000 0.620 213 A CB -0.584 18.300 19.000 -0.194 0.000 0.821 213 A HN 0.132 nan 8.150 nan 0.000 0.443 214 F N 0.768 120.754 119.950 0.060 0.000 2.091 214 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 214 F C 2.403 178.257 175.800 0.090 0.000 1.103 214 F CA 1.405 59.483 58.000 0.129 0.000 1.228 214 F CB -1.130 37.934 39.000 0.107 0.000 0.984 214 F HN 0.395 nan 8.300 nan 0.000 0.477 215 E N -0.227 120.114 120.200 0.235 0.000 2.051 215 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 215 E C 1.584 178.252 176.600 0.113 0.000 0.991 215 E CA 1.377 57.848 56.400 0.118 0.000 0.799 215 E CB -0.288 29.478 29.700 0.110 0.000 0.748 215 E HN 0.298 nan 8.360 nan 0.000 0.449 216 D N -0.360 120.075 120.400 0.059 0.000 2.378 216 D HA -0.101 4.539 4.640 -0.000 0.000 0.222 216 D C 0.799 177.139 176.300 0.067 0.000 0.980 216 D CA 0.799 54.794 54.000 -0.007 0.000 0.907 216 D CB 0.032 40.766 40.800 -0.111 0.000 0.899 216 D HN 0.155 nan 8.370 nan 0.000 0.527 217 F N -0.747 119.361 119.950 0.264 0.000 2.706 217 F HA 0.151 4.677 4.527 -0.000 0.000 0.308 217 F C 1.996 178.047 175.800 0.418 0.000 1.095 217 F CA 0.259 58.462 58.000 0.339 0.000 1.244 217 F CB 0.157 39.319 39.000 0.270 0.000 1.063 217 F HN -0.039 nan 8.300 nan 0.000 0.582 218 T N -5.635 109.159 114.554 0.400 0.000 3.098 218 T HA 0.355 4.705 4.350 -0.000 0.000 0.256 218 T C 1.658 176.338 174.700 -0.033 0.000 0.921 218 T CA 0.614 62.892 62.100 0.297 0.000 0.916 218 T CB 0.221 69.176 68.868 0.146 0.000 1.246 218 T HN 0.227 nan 8.240 nan 0.000 0.511 219 G N 1.367 109.880 108.800 -0.480 0.000 2.160 219 G HA2 0.041 4.001 3.960 -0.000 0.000 0.251 219 G HA3 0.041 4.001 3.960 -0.000 0.000 0.251 219 G C 0.485 175.024 174.900 -0.601 0.000 1.008 219 G CA 0.221 44.546 45.100 -1.292 0.000 0.724 219 G HN 1.094 nan 8.290 nan 0.000 0.514 220 G N -1.718 106.926 108.800 -0.259 0.000 2.557 220 G HA2 0.660 4.620 3.960 -0.000 0.000 0.302 220 G HA3 0.660 4.620 3.960 -0.000 0.000 0.302 220 G C -0.061 174.794 174.900 -0.076 0.000 1.311 220 G CA -0.139 44.880 45.100 -0.134 0.000 1.030 220 G HN 0.841 nan 8.290 nan 0.000 0.509 221 V N 0.894 120.786 119.914 -0.037 0.000 2.432 221 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 221 V C 0.669 176.784 176.094 0.034 0.000 1.043 221 V CA -0.380 61.919 62.300 -0.002 0.000 0.925 221 V CB 0.770 32.591 31.823 -0.004 0.000 0.985 221 V HN 0.947 nan 8.190 nan 0.000 0.466 222 T N 2.389 116.986 114.554 0.071 0.000 2.902 222 T HA 0.804 5.154 4.350 -0.000 0.000 0.283 222 T C -0.623 174.148 174.700 0.118 0.000 1.009 222 T CA -0.808 61.369 62.100 0.129 0.000 1.051 222 T CB 1.843 70.819 68.868 0.180 0.000 0.999 222 T HN 0.868 nan 8.240 nan 0.000 0.474 223 E N 1.704 121.986 120.200 0.136 0.000 2.366 223 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 223 E C -1.360 175.303 176.600 0.104 0.000 0.923 223 E CA -1.253 55.177 56.400 0.049 0.000 0.761 223 E CB 1.792 31.433 29.700 -0.097 0.000 1.231 223 E HN 0.869 nan 8.360 nan 0.000 0.443 224 W N 1.829 122.991 121.300 -0.231 0.000 2.882 224 W HA 0.655 5.315 4.660 -0.000 0.000 0.345 224 W C -2.045 174.255 176.519 -0.365 0.000 1.125 224 W CA -1.281 55.975 57.345 -0.148 0.000 1.167 224 W CB 0.300 29.746 29.460 -0.024 0.000 1.431 224 W HN 0.567 nan 8.180 nan 0.000 0.543 225 Y N 1.002 121.381 120.300 0.131 0.000 2.442 225 Y HA 0.168 4.718 4.550 -0.000 0.000 0.344 225 Y C 0.001 175.936 175.900 0.058 0.000 0.976 225 Y CA -0.812 57.245 58.100 -0.071 0.000 1.040 225 Y CB 1.733 40.209 38.460 0.028 0.000 1.228 225 Y HN 0.310 nan 8.280 nan 0.000 0.451 226 D N 3.655 124.087 120.400 0.053 0.000 2.365 226 D HA 0.132 4.772 4.640 -0.000 0.000 0.237 226 D C 0.711 177.074 176.300 0.105 0.000 1.190 226 D CA 0.244 54.324 54.000 0.134 0.000 0.867 226 D CB 0.938 41.764 40.800 0.044 0.000 1.050 226 D HN 0.710 nan 8.370 nan 0.000 0.491 227 L N 3.005 124.284 121.223 0.094 0.000 2.191 227 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 227 L C 1.946 178.800 176.870 -0.027 0.000 1.103 227 L CA 0.879 55.718 54.840 -0.002 0.000 0.769 227 L CB -0.141 41.845 42.059 -0.123 0.000 0.908 227 L HN 0.358 nan 8.230 nan 0.000 0.438 228 Q N 0.265 120.064 119.800 -0.001 0.000 2.364 228 Q HA -0.086 4.254 4.340 -0.000 0.000 0.207 228 Q C 0.731 176.733 176.000 0.002 0.000 0.970 228 Q CA 1.070 56.868 55.803 -0.007 0.000 0.888 228 Q CB 0.099 28.841 28.738 0.008 0.000 0.951 228 Q HN 0.370 nan 8.270 nan 0.000 0.469 229 K N -0.375 120.033 120.400 0.015 0.000 2.934 229 K HA 0.442 4.762 4.320 -0.000 0.000 0.210 229 K C -0.798 175.821 176.600 0.030 0.000 1.122 229 K CA -0.300 55.996 56.287 0.016 0.000 1.033 229 K CB 1.137 33.642 32.500 0.008 0.000 0.779 229 K HN -0.002 nan 8.250 nan 0.000 0.459 230 A N 2.406 125.245 122.820 0.031 0.000 2.546 230 A HA 0.202 4.522 4.320 -0.000 0.000 0.243 230 A C -2.090 175.532 177.584 0.063 0.000 1.063 230 A CA -0.702 51.367 52.037 0.053 0.000 0.757 230 A CB -0.355 18.663 19.000 0.029 0.000 0.991 230 A HN 0.101 nan 8.150 nan 0.000 0.503 231 P HA 0.178 nan 4.420 nan 0.000 0.270 231 P C 0.812 178.158 177.300 0.077 0.000 1.223 231 P CA -0.194 62.944 63.100 0.065 0.000 0.785 231 P CB 0.715 32.452 31.700 0.062 0.000 0.923 232 S N 0.376 116.114 115.700 0.063 0.000 2.423 232 S HA -0.120 4.349 4.470 -0.000 0.000 0.231 232 S C 1.012 175.656 174.600 0.074 0.000 1.014 232 S CA 1.420 59.663 58.200 0.071 0.000 0.965 232 S CB -0.518 62.710 63.200 0.047 0.000 0.785 232 S HN 0.696 nan 8.310 nan 0.000 0.495 233 D N 0.677 121.106 120.400 0.048 0.000 2.525 233 D HA 0.101 4.740 4.640 -0.000 0.000 0.229 233 D C 1.307 177.602 176.300 -0.008 0.000 1.202 233 D CA -0.274 53.740 54.000 0.022 0.000 0.828 233 D CB -0.162 40.641 40.800 0.005 0.000 1.008 233 D HN 0.190 nan 8.370 nan 0.000 0.493 234 L N 0.164 121.407 121.223 0.033 0.000 2.079 234 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 234 L C 2.031 178.837 176.870 -0.108 0.000 1.081 234 L CA 1.546 56.370 54.840 -0.027 0.000 0.752 234 L CB -0.885 41.257 42.059 0.138 0.000 0.896 234 L HN 0.142 nan 8.230 nan 0.000 0.433 235 Y N -0.523 119.553 120.300 -0.374 0.000 2.181 235 Y HA -0.322 4.228 4.550 -0.000 0.000 0.288 235 Y C 2.719 178.382 175.900 -0.395 0.000 1.146 235 Y CA 1.943 59.591 58.100 -0.753 0.000 1.164 235 Y CB 0.027 37.846 38.460 -1.069 0.000 0.982 235 Y HN 0.303 nan 8.280 nan 0.000 0.515 236 Q N 0.499 120.191 119.800 -0.179 0.000 2.084 236 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 236 Q C 2.090 177.973 176.000 -0.196 0.000 0.978 236 Q CA 2.054 57.761 55.803 -0.160 0.000 0.844 236 Q CB -0.381 28.316 28.738 -0.068 0.000 0.898 236 Q HN 0.647 nan 8.270 nan 0.000 0.426 237 I N -0.416 120.047 120.570 -0.179 0.000 2.179 237 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 237 I C 1.962 177.957 176.117 -0.205 0.000 1.088 237 I CA 1.066 62.272 61.300 -0.157 0.000 1.357 237 I CB -0.294 37.607 38.000 -0.166 0.000 1.051 237 I HN 0.229 nan 8.210 nan 0.000 0.409 238 I N 0.504 120.894 120.570 -0.301 0.000 2.163 238 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 238 I C 2.491 178.393 176.117 -0.359 0.000 1.085 238 I CA 1.476 62.575 61.300 -0.336 0.000 1.347 238 I CB -0.278 37.451 38.000 -0.452 0.000 1.044 238 I HN 0.207 nan 8.210 nan 0.000 0.408 239 L N 0.953 121.907 121.223 -0.447 0.000 1.989 239 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 239 L C 2.727 179.469 176.870 -0.213 0.000 1.071 239 L CA 1.869 56.497 54.840 -0.353 0.000 0.749 239 L CB -0.827 41.030 42.059 -0.336 0.000 0.890 239 L HN 0.332 nan 8.230 nan 0.000 0.431 240 K N 0.338 120.635 120.400 -0.172 0.000 2.097 240 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 240 K C 2.128 178.662 176.600 -0.110 0.000 1.050 240 K CA 1.298 57.514 56.287 -0.117 0.000 0.938 240 K CB -0.451 31.996 32.500 -0.089 0.000 0.718 240 K HN 0.224 nan 8.250 nan 0.000 0.442 241 A N 2.403 125.150 122.820 -0.122 0.000 1.877 241 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 241 A C 2.287 179.796 177.584 -0.124 0.000 1.186 241 A CA 1.235 53.208 52.037 -0.107 0.000 0.620 241 A CB -0.733 18.207 19.000 -0.099 0.000 0.822 241 A HN 0.258 nan 8.150 nan 0.000 0.443 242 L N -0.933 120.199 121.223 -0.151 0.000 2.083 242 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 242 L C 2.654 179.451 176.870 -0.121 0.000 1.083 242 L CA 1.699 56.450 54.840 -0.149 0.000 0.752 242 L CB -0.430 41.523 42.059 -0.177 0.000 0.899 242 L HN 0.596 nan 8.230 nan 0.000 0.433 243 E N 0.513 120.646 120.200 -0.113 0.000 2.077 243 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 243 E C 2.149 178.703 176.600 -0.077 0.000 0.989 243 E CA 0.992 57.339 56.400 -0.088 0.000 0.800 243 E CB 0.141 29.792 29.700 -0.082 0.000 0.746 243 E HN 0.397 nan 8.360 nan 0.000 0.452 244 R N -0.938 119.515 120.500 -0.079 0.000 2.307 244 R HA 0.033 4.373 4.340 -0.000 0.000 0.199 244 R C 1.166 177.421 176.300 -0.075 0.000 1.000 244 R CA 0.555 56.614 56.100 -0.068 0.000 1.023 244 R CB 0.248 30.511 30.300 -0.063 0.000 0.908 244 R HN 0.332 nan 8.270 nan 0.000 0.473 245 G N 0.917 109.663 108.800 -0.090 0.000 2.136 245 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 245 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 245 G C 0.068 174.898 174.900 -0.117 0.000 0.989 245 G CA 0.169 45.210 45.100 -0.099 0.000 0.682 245 G HN 0.302 nan 8.290 nan 0.000 0.522 246 S N -0.474 115.151 115.700 -0.126 0.000 2.589 246 S HA 0.558 5.028 4.470 -0.000 0.000 0.265 246 S C 0.784 175.245 174.600 -0.232 0.000 1.342 246 S CA -0.118 57.986 58.200 -0.159 0.000 1.005 246 S CB 0.784 63.904 63.200 -0.133 0.000 0.909 246 S HN 0.462 nan 8.310 nan 0.000 0.555 247 L N 2.127 123.119 121.223 -0.384 0.000 2.289 247 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 247 L C -1.143 175.332 176.870 -0.659 0.000 1.049 247 L CA -0.639 53.827 54.840 -0.623 0.000 0.804 247 L CB 0.495 41.893 42.059 -1.101 0.000 1.195 247 L HN 0.338 nan 8.230 nan 0.000 0.428 248 L N 2.607 123.667 121.223 -0.273 0.000 2.386 248 L HA 0.886 5.226 4.340 -0.000 0.000 0.271 248 L C 0.197 177.230 176.870 0.272 0.000 0.993 248 L CA -0.099 54.754 54.840 0.022 0.000 0.819 248 L CB 2.109 44.150 42.059 -0.031 0.000 1.294 248 L HN 0.624 nan 8.230 nan 0.000 0.414 249 G N 0.311 109.359 108.800 0.414 0.000 2.659 249 G HA2 0.706 4.666 3.960 -0.000 0.000 0.296 249 G HA3 0.706 4.666 3.960 -0.000 0.000 0.296 249 G C -1.324 173.726 174.900 0.249 0.000 1.369 249 G CA -0.608 44.679 45.100 0.312 0.000 0.937 249 G HN 0.882 nan 8.290 nan 0.000 0.485 250 C N -0.138 119.288 119.300 0.210 0.000 2.994 250 C HA 1.006 5.466 4.460 -0.000 0.000 0.304 250 C C 0.094 175.312 174.990 0.380 0.000 1.273 250 C CA -0.575 58.592 59.018 0.247 0.000 1.537 250 C CB 1.094 28.920 27.740 0.144 0.000 2.001 250 C HN 1.482 nan 8.230 nan 0.000 0.471 251 S N 0.202 116.178 115.700 0.461 0.000 2.656 251 S HA 0.816 5.286 4.470 -0.000 0.000 0.273 251 S C -1.440 173.343 174.600 0.305 0.000 1.168 251 S CA -0.743 57.729 58.200 0.454 0.000 0.817 251 S CB 0.876 64.222 63.200 0.244 0.000 1.146 251 S HN 0.898 nan 8.310 nan 0.000 0.475 252 I N 1.280 121.918 120.570 0.113 0.000 2.418 252 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 252 I C -0.753 175.365 176.117 0.000 0.000 1.008 252 I CA -0.541 60.727 61.300 -0.053 0.000 1.104 252 I CB 1.662 39.513 38.000 -0.248 0.000 1.264 252 I HN 0.636 nan 8.210 nan 0.000 0.438 253 N N 6.065 124.765 118.700 -0.000 0.000 2.457 253 N HA 0.462 5.202 4.740 -0.000 0.000 0.250 253 N C -0.747 174.760 175.510 -0.005 0.000 0.982 253 N CA -0.602 52.450 53.050 0.004 0.000 0.941 253 N CB 1.712 40.202 38.487 0.006 0.000 1.120 253 N HN 0.386 nan 8.380 nan 0.000 0.505 254 I N 1.242 121.811 120.570 -0.001 0.000 2.918 254 I HA 0.136 4.306 4.170 -0.000 0.000 0.316 254 I C 1.718 177.837 176.117 0.004 0.000 1.001 254 I CA 0.063 61.362 61.300 -0.001 0.000 1.142 254 I CB 1.559 39.562 38.000 0.004 0.000 1.356 254 I HN 0.578 nan 8.210 nan 0.000 0.524 255 S N 2.291 117.993 115.700 0.004 0.000 2.354 255 S HA -0.184 4.286 4.470 -0.000 0.000 0.219 255 S C 0.781 175.386 174.600 0.008 0.000 1.035 255 S CA 0.952 59.156 58.200 0.006 0.000 1.037 255 S CB -0.663 62.540 63.200 0.005 0.000 0.956 255 S HN 0.744 nan 8.310 nan 0.000 0.428 256 D N 1.606 122.012 120.400 0.011 0.000 2.662 256 D HA 0.132 4.772 4.640 -0.000 0.000 0.237 256 D C 0.940 177.249 176.300 0.015 0.000 1.154 256 D CA 0.910 54.919 54.000 0.015 0.000 0.861 256 D CB 0.351 41.162 40.800 0.019 0.000 1.146 256 D HN 0.407 nan 8.370 nan 0.000 0.518 257 I N 5.241 125.819 120.570 0.013 0.000 2.685 257 I HA 0.086 4.256 4.170 -0.000 0.000 0.251 257 I C 1.590 177.717 176.117 0.016 0.000 1.102 257 I CA 0.543 61.849 61.300 0.011 0.000 1.442 257 I CB -0.397 37.608 38.000 0.007 0.000 1.194 257 I HN 0.306 nan 8.210 nan 0.000 0.448 258 R N 2.151 122.661 120.500 0.017 0.000 2.878 258 R HA 0.494 4.833 4.340 -0.000 0.000 0.239 258 R C 0.161 176.476 176.300 0.026 0.000 1.515 258 R CA 0.800 56.913 56.100 0.021 0.000 1.210 258 R CB -0.613 29.698 30.300 0.018 0.000 1.209 258 R HN 0.857 nan 8.270 nan 0.000 0.610 259 D N 0.250 120.669 120.400 0.031 0.000 1.818 259 D HA 0.077 4.717 4.640 -0.000 0.000 0.138 259 D C -0.364 175.965 176.300 0.049 0.000 1.475 259 D CA -0.045 53.978 54.000 0.038 0.000 0.708 259 D CB -0.472 40.350 40.800 0.037 0.000 3.175 259 D HN 0.177 nan 8.370 nan 0.000 0.196 260 L N 0.180 121.434 121.223 0.051 0.000 0.595 260 L HA 0.121 4.461 4.340 -0.000 0.000 0.356 260 L C 0.021 176.943 176.870 0.088 0.000 1.004 260 L CA 0.616 55.495 54.840 0.066 0.000 1.223 260 L CB -1.155 40.944 42.059 0.065 0.000 0.049 260 L HN 0.899 nan 8.230 nan 0.000 0.097 261 E N 0.075 120.340 120.200 0.109 0.000 5.927 261 E HA 0.059 4.409 4.350 -0.000 0.000 0.230 261 E C -0.385 176.292 176.600 0.127 0.000 1.566 261 E CA 1.171 57.657 56.400 0.142 0.000 1.286 261 E CB -0.567 29.239 29.700 0.176 0.000 0.975 261 E HN 1.474 nan 8.360 nan 0.000 0.314 262 A N 3.844 126.732 122.820 0.113 0.000 2.586 262 A HA 0.606 4.926 4.320 -0.000 0.000 0.296 262 A C -0.407 177.233 177.584 0.094 0.000 1.040 262 A CA -0.614 51.488 52.037 0.109 0.000 0.701 262 A CB 0.937 19.986 19.000 0.081 0.000 1.277 262 A HN 0.296 nan 8.150 nan 0.000 0.413 263 I N 0.817 121.456 120.570 0.116 0.000 3.502 263 I HA 0.627 4.797 4.170 -0.000 0.000 0.302 263 I C 1.283 177.451 176.117 0.086 0.000 1.170 263 I CA 0.018 61.380 61.300 0.103 0.000 0.953 263 I CB 1.701 39.786 38.000 0.142 0.000 1.475 263 I HN 0.941 nan 8.210 nan 0.000 0.657 264 T N -2.217 112.391 114.554 0.089 0.000 2.676 264 T HA 0.296 4.645 4.350 -0.000 0.000 0.269 264 T C 0.259 175.034 174.700 0.125 0.000 0.952 264 T CA -0.367 61.798 62.100 0.108 0.000 1.040 264 T CB 0.799 69.732 68.868 0.109 0.000 1.352 264 T HN 0.421 nan 8.240 nan 0.000 0.554 265 F N 0.993 120.950 119.950 0.011 0.000 2.512 265 F HA 0.388 4.915 4.527 -0.000 0.000 0.296 265 F C 1.968 177.751 175.800 -0.028 0.000 1.110 265 F CA 0.646 58.641 58.000 -0.008 0.000 1.446 265 F CB -0.130 38.862 39.000 -0.013 0.000 1.092 265 F HN 0.429 nan 8.300 nan 0.000 0.554 266 K N 0.327 120.862 120.400 0.225 0.000 2.476 266 K HA -0.000 4.320 4.320 -0.000 0.000 0.196 266 K C 0.217 176.842 176.600 0.041 0.000 1.025 266 K CA 0.282 56.632 56.287 0.105 0.000 1.138 266 K CB -0.296 32.318 32.500 0.190 0.000 0.860 266 K HN 0.086 nan 8.250 nan 0.000 0.515 267 N N 1.194 119.913 118.700 0.031 0.000 2.735 267 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 267 N C -1.345 174.246 175.510 0.135 0.000 1.083 267 N CA 0.659 53.736 53.050 0.045 0.000 0.703 267 N CB -1.114 37.358 38.487 -0.024 0.000 1.005 267 N HN 0.195 nan 8.380 nan 0.000 0.550 268 L N -0.621 120.696 121.223 0.156 0.000 2.333 268 L HA 0.683 5.023 4.340 -0.000 0.000 0.269 268 L C 0.171 177.122 176.870 0.133 0.000 1.010 268 L CA -1.207 53.748 54.840 0.193 0.000 0.818 268 L CB 1.977 44.089 42.059 0.088 0.000 1.306 268 L HN -0.215 nan 8.230 nan 0.000 0.430 269 V N 1.921 121.937 119.914 0.171 0.000 2.435 269 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 269 V C 0.073 176.225 176.094 0.096 0.000 1.030 269 V CA -0.801 61.504 62.300 0.009 0.000 0.881 269 V CB 1.585 33.127 31.823 -0.467 0.000 0.983 269 V HN 0.699 nan 8.190 nan 0.000 0.445 270 R N 2.310 122.846 120.500 0.060 0.000 2.528 270 R HA 0.534 4.873 4.340 -0.000 0.000 0.271 270 R C 1.163 177.530 176.300 0.112 0.000 1.056 270 R CA 0.028 56.167 56.100 0.066 0.000 1.117 270 R CB 0.614 30.935 30.300 0.036 0.000 1.085 270 R HN 1.099 nan 8.270 nan 0.000 0.530 271 G N 1.280 110.143 108.800 0.104 0.000 2.361 271 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.294 271 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.294 271 G C -0.473 174.530 174.900 0.171 0.000 1.004 271 G CA 0.970 46.136 45.100 0.109 0.000 0.870 271 G HN 0.750 nan 8.290 nan 0.000 0.510 272 H N -0.365 118.739 119.070 0.057 0.000 2.744 272 H HA 0.657 5.213 4.556 -0.000 0.000 0.339 272 H C 0.199 175.560 175.328 0.055 0.000 1.004 272 H CA 0.182 56.218 56.048 -0.021 0.000 1.257 272 H CB 1.104 30.750 29.762 -0.194 0.000 1.552 272 H HN 0.535 nan 8.280 nan 0.000 0.522 273 A N 4.581 127.230 122.820 -0.286 0.000 2.401 273 A HA 0.397 4.717 4.320 -0.000 0.000 0.259 273 A C -1.221 176.209 177.584 -0.256 0.000 1.103 273 A CA -0.032 51.930 52.037 -0.125 0.000 0.789 273 A CB -0.163 18.777 19.000 -0.100 0.000 1.035 273 A HN 0.656 nan 8.150 nan 0.000 0.491 274 Y N 0.649 120.924 120.300 -0.042 0.000 2.468 274 Y HA 0.447 4.996 4.550 -0.000 0.000 0.342 274 Y C 0.631 176.494 175.900 -0.062 0.000 1.021 274 Y CA -0.407 57.665 58.100 -0.046 0.000 1.079 274 Y CB 2.229 40.706 38.460 0.027 0.000 1.226 274 Y HN 0.603 nan 8.280 nan 0.000 0.460 275 S N 1.579 117.311 115.700 0.054 0.000 2.499 275 S HA 0.409 4.879 4.470 -0.000 0.000 0.279 275 S C -0.597 173.957 174.600 -0.075 0.000 1.219 275 S CA -0.782 57.429 58.200 0.018 0.000 1.062 275 S CB 0.860 64.051 63.200 -0.016 0.000 0.978 275 S HN 0.353 nan 8.310 nan 0.000 0.489 276 V N 3.933 123.793 119.914 -0.090 0.000 2.408 276 V HA 0.204 4.324 4.120 -0.000 0.000 0.267 276 V C 1.413 177.371 176.094 -0.226 0.000 1.047 276 V CA -0.026 62.139 62.300 -0.224 0.000 0.937 276 V CB 0.624 32.317 31.823 -0.216 0.000 0.999 276 V HN 1.134 nan 8.190 nan 0.000 0.472 277 T N -0.452 113.919 114.554 -0.305 0.000 3.023 277 T HA 0.248 4.598 4.350 -0.000 0.000 0.253 277 T C 0.206 174.730 174.700 -0.294 0.000 1.038 277 T CA -0.003 61.934 62.100 -0.271 0.000 0.962 277 T CB 0.347 69.057 68.868 -0.263 0.000 1.018 277 T HN 0.572 nan 8.240 nan 0.000 0.521 278 D N -0.339 119.839 120.400 -0.371 0.000 2.755 278 D HA 0.602 5.242 4.640 -0.000 0.000 0.277 278 D C -2.037 174.100 176.300 -0.271 0.000 1.261 278 D CA -0.316 53.506 54.000 -0.297 0.000 0.759 278 D CB 1.706 42.325 40.800 -0.302 0.000 1.279 278 D HN 0.322 nan 8.370 nan 0.000 0.420 279 A N 1.690 124.456 122.820 -0.090 0.000 2.509 279 A HA 0.638 4.958 4.320 -0.000 0.000 0.282 279 A C -1.188 176.466 177.584 0.117 0.000 1.054 279 A CA -0.717 51.300 52.037 -0.035 0.000 0.820 279 A CB 1.229 19.996 19.000 -0.388 0.000 1.333 279 A HN 0.220 nan 8.150 nan 0.000 0.409 280 K N 1.476 122.060 120.400 0.305 0.000 2.508 280 K HA 0.513 4.833 4.320 -0.000 0.000 0.260 280 K C -0.967 175.651 176.600 0.031 0.000 0.949 280 K CA -0.520 55.848 56.287 0.135 0.000 0.834 280 K CB 2.390 34.930 32.500 0.067 0.000 1.365 280 K HN 0.846 nan 8.250 nan 0.000 0.437 281 Q N 1.022 120.806 119.800 -0.027 0.000 2.245 281 Q HA 0.553 4.893 4.340 -0.000 0.000 0.256 281 Q C -0.289 175.618 176.000 -0.154 0.000 0.942 281 Q CA -0.953 54.784 55.803 -0.110 0.000 0.896 281 Q CB 2.182 30.884 28.738 -0.060 0.000 1.272 281 Q HN 0.475 nan 8.270 nan 0.000 0.442 282 V N -1.261 118.526 119.914 -0.212 0.000 3.102 282 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 282 V C -0.485 175.574 176.094 -0.058 0.000 1.135 282 V CA -0.778 61.428 62.300 -0.157 0.000 1.022 282 V CB 2.188 33.850 31.823 -0.268 0.000 1.056 282 V HN 0.666 nan 8.190 nan 0.000 0.436 283 T N 2.989 117.560 114.554 0.028 0.000 2.753 283 T HA 0.444 4.794 4.350 -0.000 0.000 0.297 283 T C -1.034 173.777 174.700 0.185 0.000 0.981 283 T CA 0.240 62.387 62.100 0.079 0.000 0.956 283 T CB -0.090 68.814 68.868 0.061 0.000 0.936 283 T HN 0.743 nan 8.240 nan 0.000 0.463 284 Y N 2.638 122.971 120.300 0.055 0.000 2.335 284 Y HA 0.268 4.818 4.550 -0.000 0.000 0.338 284 Y C 0.891 176.828 175.900 0.061 0.000 0.977 284 Y CA -0.840 57.324 58.100 0.107 0.000 1.114 284 Y CB 0.819 39.417 38.460 0.230 0.000 1.182 284 Y HN 0.734 nan 8.280 nan 0.000 0.463 285 Q N 4.204 123.785 119.800 -0.365 0.000 2.436 285 Q HA -0.297 4.043 4.340 -0.000 0.000 0.264 285 Q C 0.978 176.893 176.000 -0.142 0.000 1.093 285 Q CA 1.212 56.803 55.803 -0.353 0.000 0.994 285 Q CB -1.598 26.800 28.738 -0.566 0.000 1.434 285 Q HN 1.275 nan 8.270 nan 0.000 0.520 286 G N -1.423 107.343 108.800 -0.056 0.000 2.176 286 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.232 286 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.232 286 G C -0.040 174.862 174.900 0.003 0.000 0.986 286 G CA 0.363 45.451 45.100 -0.019 0.000 0.643 286 G HN 0.333 nan 8.290 nan 0.000 0.522 287 Q N -0.944 118.870 119.800 0.023 0.000 2.552 287 Q HA 0.639 4.979 4.340 -0.000 0.000 0.289 287 Q C -0.172 175.857 176.000 0.047 0.000 1.097 287 Q CA -1.132 54.691 55.803 0.034 0.000 0.812 287 Q CB 1.550 30.309 28.738 0.035 0.000 1.460 287 Q HN 0.288 nan 8.270 nan 0.000 0.452 288 R N 0.426 120.935 120.500 0.016 0.000 2.298 288 R HA 0.375 4.715 4.340 -0.000 0.000 0.310 288 R C -0.993 175.284 176.300 -0.039 0.000 1.068 288 R CA -0.136 55.952 56.100 -0.019 0.000 0.957 288 R CB 0.650 30.927 30.300 -0.039 0.000 1.003 288 R HN 0.187 nan 8.270 nan 0.000 0.454 289 V N 3.689 123.548 119.914 -0.092 0.000 2.531 289 V HA 0.197 4.317 4.120 -0.000 0.000 0.301 289 V C -0.266 175.641 176.094 -0.313 0.000 1.034 289 V CA -0.964 61.241 62.300 -0.159 0.000 0.865 289 V CB 1.896 33.636 31.823 -0.138 0.000 0.995 289 V HN 0.815 nan 8.190 nan 0.000 0.424 290 N N 5.091 123.567 118.700 -0.373 0.000 2.430 290 N HA 0.547 5.287 4.740 -0.000 0.000 0.265 290 N C -1.007 174.279 175.510 -0.374 0.000 1.100 290 N CA -0.360 52.327 53.050 -0.606 0.000 0.961 290 N CB 0.903 38.646 38.487 -1.239 0.000 1.075 290 N HN 0.495 nan 8.380 nan 0.000 0.478 291 L N 2.779 123.880 121.223 -0.203 0.000 2.333 291 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 291 L C -0.456 176.600 176.870 0.311 0.000 1.010 291 L CA -0.948 53.864 54.840 -0.048 0.000 0.818 291 L CB 2.006 43.889 42.059 -0.293 0.000 1.306 291 L HN 0.474 nan 8.230 nan 0.000 0.430 292 I N 1.632 122.365 120.570 0.271 0.000 2.619 292 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 292 I C -0.956 175.022 176.117 -0.232 0.000 1.100 292 I CA -0.530 60.770 61.300 0.000 0.000 1.043 292 I CB 2.270 40.107 38.000 -0.272 0.000 1.239 292 I HN 0.651 nan 8.210 nan 0.000 0.420 293 R N 8.476 128.563 120.500 -0.687 0.000 2.514 293 R HA 0.752 5.092 4.340 -0.000 0.000 0.301 293 R C -1.140 174.706 176.300 -0.758 0.000 0.962 293 R CA -0.643 54.823 56.100 -1.057 0.000 0.882 293 R CB 1.541 30.709 30.300 -1.886 0.000 1.143 293 R HN 0.801 nan 8.270 nan 0.000 0.452 294 M N 1.837 120.965 119.600 -0.787 0.000 2.631 294 M HA 0.561 5.041 4.480 -0.000 0.000 0.288 294 M C -1.492 174.464 176.300 -0.575 0.000 1.260 294 M CA -1.072 53.860 55.300 -0.614 0.000 0.842 294 M CB 2.592 34.835 32.600 -0.595 0.000 1.743 294 M HN 0.527 nan 8.290 nan 0.000 0.461 295 R N 1.821 122.170 120.500 -0.251 0.000 2.532 295 R HA 0.373 4.713 4.340 -0.000 0.000 0.297 295 R C -1.535 174.780 176.300 0.026 0.000 0.984 295 R CA -0.577 55.456 56.100 -0.112 0.000 0.884 295 R CB 1.471 31.707 30.300 -0.107 0.000 1.182 295 R HN 0.925 nan 8.270 nan 0.000 0.442 296 N N 5.591 124.351 118.700 0.100 0.000 2.442 296 N HA 0.091 4.831 4.740 -0.000 0.000 0.265 296 N C -1.722 173.744 175.510 -0.074 0.000 1.138 296 N CA -1.859 51.117 53.050 -0.122 0.000 0.956 296 N CB 1.387 39.908 38.487 0.056 0.000 1.067 296 N HN 0.454 nan 8.380 nan 0.000 0.474 297 P HA -0.087 nan 4.420 nan 0.000 0.226 297 P C 0.903 178.267 177.300 0.106 0.000 1.146 297 P CA 0.859 63.907 63.100 -0.086 0.000 0.773 297 P CB 0.040 31.622 31.700 -0.197 0.000 0.772 298 W N 0.463 121.776 121.300 0.021 0.000 2.519 298 W HA 0.183 4.842 4.660 -0.001 0.000 0.266 298 W C 1.780 178.288 176.519 -0.019 0.000 1.253 298 W CA 1.371 58.722 57.345 0.010 0.000 1.274 298 W CB -1.540 27.939 29.460 0.032 0.000 1.114 298 W HN 0.200 nan 8.180 nan 0.000 0.596 299 G N 1.025 109.955 108.800 0.216 0.000 2.143 299 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 299 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 299 G C 0.112 175.114 174.900 0.169 0.000 0.991 299 G CA 0.593 45.769 45.100 0.127 0.000 0.689 299 G HN 0.410 nan 8.290 nan 0.000 0.522 300 E N -2.718 117.639 120.200 0.262 0.000 2.432 300 E HA 0.585 4.935 4.350 -0.000 0.000 0.279 300 E C -0.289 176.522 176.600 0.351 0.000 1.099 300 E CA -0.879 55.672 56.400 0.252 0.000 0.859 300 E CB 1.264 31.069 29.700 0.174 0.000 1.402 300 E HN 1.346 nan 8.360 nan 0.000 0.451 301 V N -0.052 120.032 119.914 0.283 0.000 3.556 301 V HA -0.189 3.931 4.120 -0.000 0.000 0.463 301 V C -0.828 175.444 176.094 0.296 0.000 0.681 301 V CA 1.427 63.900 62.300 0.288 0.000 1.957 301 V CB -1.482 30.607 31.823 0.444 0.000 2.397 301 V HN 0.731 nan 8.190 nan 0.000 0.496 302 E N 3.782 124.094 120.200 0.187 0.000 2.320 302 E HA 0.414 4.764 4.350 -0.000 0.000 0.264 302 E C -0.068 176.405 176.600 -0.213 0.000 0.923 302 E CA -0.875 55.550 56.400 0.042 0.000 0.796 302 E CB 1.808 31.614 29.700 0.178 0.000 1.262 302 E HN 0.707 nan 8.360 nan 0.000 0.428 303 W N 2.182 122.844 121.300 -1.063 0.000 2.193 303 W HA 0.005 4.665 4.660 -0.000 0.000 0.338 303 W C -0.258 176.090 176.519 -0.285 0.000 1.310 303 W CA 0.168 57.116 57.345 -0.662 0.000 1.243 303 W CB 0.604 29.527 29.460 -0.894 0.000 1.165 303 W HN 0.433 nan 8.180 nan 0.000 0.566 304 K N 4.031 124.031 120.400 -0.666 0.000 2.374 304 K HA 0.177 4.496 4.320 -0.000 0.000 0.202 304 K C 0.954 177.095 176.600 -0.765 0.000 1.040 304 K CA 0.090 56.060 56.287 -0.528 0.000 1.085 304 K CB 0.708 33.009 32.500 -0.333 0.000 0.873 304 K HN 0.582 nan 8.250 nan 0.000 0.539 305 G N 2.317 110.078 108.800 -1.733 0.000 2.494 305 G HA2 0.204 4.164 3.960 -0.000 0.000 0.270 305 G HA3 0.204 4.164 3.960 -0.000 0.000 0.270 305 G C -2.542 172.243 174.900 -0.192 0.000 1.423 305 G CA -1.029 43.410 45.100 -1.103 0.000 1.055 305 G HN -0.105 nan 8.290 nan 0.000 0.536 306 P HA -0.029 nan 4.420 nan 0.000 0.263 306 P C -0.690 176.831 177.300 0.369 0.000 1.175 306 P CA 0.782 63.938 63.100 0.092 0.000 0.761 306 P CB 0.094 31.858 31.700 0.108 0.000 0.794 307 W N -0.114 121.221 121.300 0.059 0.000 2.303 307 W HA -0.257 4.402 4.660 -0.000 0.000 0.267 307 W C 0.708 177.556 176.519 0.549 0.000 1.054 307 W CA 0.712 58.064 57.345 0.011 0.000 0.501 307 W CB -2.568 26.889 29.460 -0.005 0.000 2.076 307 W HN 0.367 nan 8.180 nan 0.000 1.317 308 S N 0.441 116.527 115.700 0.644 0.000 2.596 308 S HA 0.130 4.600 4.470 -0.000 0.000 0.260 308 S C 1.132 176.121 174.600 0.648 0.000 1.336 308 S CA 0.330 58.902 58.200 0.620 0.000 0.993 308 S CB 1.021 64.370 63.200 0.248 0.000 0.923 308 S HN 0.095 nan 8.310 nan 0.000 0.567 309 D N 1.295 121.988 120.400 0.489 0.000 2.157 309 D HA -0.147 4.493 4.640 -0.000 0.000 0.191 309 D C 0.789 177.227 176.300 0.230 0.000 1.004 309 D CA 1.685 55.877 54.000 0.321 0.000 0.854 309 D CB -0.354 40.579 40.800 0.222 0.000 0.936 309 D HN 0.652 nan 8.370 nan 0.000 0.446 310 N N -0.087 118.746 118.700 0.221 0.000 2.328 310 N HA 0.056 4.796 4.740 -0.000 0.000 0.247 310 N C -0.274 175.360 175.510 0.207 0.000 1.165 310 N CA -0.026 53.129 53.050 0.176 0.000 0.873 310 N CB 0.926 39.475 38.487 0.104 0.000 1.125 310 N HN -0.083 nan 8.380 nan 0.000 0.513 311 S N -0.094 115.785 115.700 0.299 0.000 2.593 311 S HA 0.061 4.531 4.470 -0.000 0.000 0.269 311 S C 1.128 175.809 174.600 0.135 0.000 1.334 311 S CA -0.393 57.906 58.200 0.164 0.000 1.015 311 S CB 0.853 64.090 63.200 0.062 0.000 0.912 311 S HN 0.360 nan 8.310 nan 0.000 0.541 312 Y N 2.453 122.712 120.300 -0.068 0.000 2.274 312 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 312 Y C 1.832 177.639 175.900 -0.154 0.000 1.145 312 Y CA 2.153 60.212 58.100 -0.069 0.000 1.203 312 Y CB -0.319 38.099 38.460 -0.068 0.000 0.984 312 Y HN 0.771 nan 8.280 nan 0.000 0.533 313 E N -0.585 119.316 120.200 -0.499 0.000 2.130 313 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 313 E C 1.644 177.805 176.600 -0.731 0.000 0.998 313 E CA 2.035 57.870 56.400 -0.941 0.000 0.806 313 E CB -0.784 27.587 29.700 -2.214 0.000 0.738 313 E HN 0.683 nan 8.360 nan 0.000 0.459 314 W N 1.081 122.160 121.300 -0.368 0.000 2.538 314 W HA -0.078 4.582 4.660 -0.000 0.000 0.254 314 W C 1.634 178.078 176.519 -0.124 0.000 1.249 314 W CA 0.249 57.521 57.345 -0.122 0.000 1.253 314 W CB -0.122 29.316 29.460 -0.036 0.000 1.130 314 W HN 0.076 nan 8.180 nan 0.000 0.618 315 N N 0.334 118.977 118.700 -0.095 0.000 2.354 315 N HA -0.070 4.670 4.740 -0.000 0.000 0.179 315 N C 1.089 176.532 175.510 -0.112 0.000 1.021 315 N CA 0.926 53.886 53.050 -0.150 0.000 0.887 315 N CB -0.198 38.053 38.487 -0.393 0.000 0.974 315 N HN 0.097 nan 8.380 nan 0.000 0.437 316 K N 1.299 121.637 120.400 -0.104 0.000 2.577 316 K HA 0.182 4.502 4.320 -0.000 0.000 0.210 316 K C 0.205 176.883 176.600 0.129 0.000 1.048 316 K CA -0.161 56.124 56.287 -0.004 0.000 1.188 316 K CB -0.101 32.384 32.500 -0.026 0.000 0.910 316 K HN 0.044 nan 8.250 nan 0.000 0.483 317 V N -1.608 118.399 119.914 0.155 0.000 2.735 317 V HA 0.374 4.494 4.120 -0.000 0.000 0.310 317 V C -0.942 175.244 176.094 0.152 0.000 1.061 317 V CA -1.711 60.710 62.300 0.201 0.000 0.913 317 V CB 1.522 33.523 31.823 0.296 0.000 1.005 317 V HN 0.115 nan 8.190 nan 0.000 0.428 318 D N 4.441 124.920 120.400 0.132 0.000 2.533 318 D HA 0.129 4.769 4.640 -0.000 0.000 0.236 318 D C -1.944 174.437 176.300 0.134 0.000 1.137 318 D CA -1.003 53.070 54.000 0.122 0.000 0.867 318 D CB 0.246 41.125 40.800 0.131 0.000 1.170 318 D HN 0.354 nan 8.370 nan 0.000 0.474 319 P HA -0.281 nan 4.420 nan 0.000 0.217 319 P C 1.108 178.477 177.300 0.114 0.000 1.158 319 P CA 1.211 64.374 63.100 0.104 0.000 0.887 319 P CB -0.119 31.635 31.700 0.090 0.000 0.792 320 Y N 0.966 121.285 120.300 0.031 0.000 2.053 320 Y HA -0.261 4.289 4.550 -0.000 0.000 0.277 320 Y C 2.437 178.352 175.900 0.025 0.000 1.159 320 Y CA 1.977 60.090 58.100 0.022 0.000 1.125 320 Y CB -1.038 37.433 38.460 0.018 0.000 0.969 320 Y HN -0.023 nan 8.280 nan 0.000 0.492 321 E N 0.000 120.112 120.200 -0.148 0.000 2.085 321 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 321 E C 2.359 178.883 176.600 -0.126 0.000 0.994 321 E CA 1.723 57.990 56.400 -0.221 0.000 0.801 321 E CB -0.253 29.443 29.700 -0.008 0.000 0.743 321 E HN 0.670 nan 8.360 nan 0.000 0.453 322 R N 0.396 120.905 120.500 0.015 0.000 2.193 322 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 322 R C 2.027 178.236 176.300 -0.151 0.000 1.055 322 R CA 1.438 57.567 56.100 0.049 0.000 0.995 322 R CB -0.249 30.195 30.300 0.240 0.000 0.893 322 R HN 0.180 nan 8.270 nan 0.000 0.459 323 E N 1.130 121.254 120.200 -0.126 0.000 2.158 323 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 323 E C 1.854 178.358 176.600 -0.160 0.000 0.982 323 E CA 0.986 57.312 56.400 -0.123 0.000 0.823 323 E CB 0.157 29.825 29.700 -0.053 0.000 0.766 323 E HN 0.449 nan 8.360 nan 0.000 0.468 324 Q N -0.131 119.528 119.800 -0.234 0.000 2.398 324 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 324 Q C 1.522 177.442 176.000 -0.134 0.000 0.932 324 Q CA 0.579 56.259 55.803 -0.206 0.000 0.916 324 Q CB 0.369 28.903 28.738 -0.341 0.000 1.024 324 Q HN 0.371 nan 8.270 nan 0.000 0.504 325 L N -0.937 120.175 121.223 -0.184 0.000 2.541 325 L HA 0.309 4.649 4.340 -0.000 0.000 0.187 325 L C 1.217 177.971 176.870 -0.195 0.000 1.098 325 L CA -0.330 54.410 54.840 -0.166 0.000 0.846 325 L CB -0.130 41.700 42.059 -0.381 0.000 1.151 325 L HN 0.018 nan 8.230 nan 0.000 0.492 326 R N 1.605 121.711 120.500 -0.656 0.000 2.590 326 R HA 0.292 4.632 4.340 -0.000 0.000 0.274 326 R C -1.428 174.679 176.300 -0.323 0.000 1.061 326 R CA 0.197 55.808 56.100 -0.816 0.000 1.081 326 R CB 0.979 30.242 30.300 -1.728 0.000 0.984 326 R HN -0.056 nan 8.270 nan 0.000 0.448 327 V N 5.587 125.418 119.914 -0.139 0.000 2.524 327 V HA 0.220 4.340 4.120 -0.000 0.000 0.297 327 V C -0.580 175.510 176.094 -0.008 0.000 1.035 327 V CA -0.853 61.420 62.300 -0.045 0.000 0.867 327 V CB 1.813 33.655 31.823 0.032 0.000 1.004 327 V HN 0.736 nan 8.190 nan 0.000 0.426 328 K N 5.809 126.193 120.400 -0.026 0.000 2.292 328 K HA 0.710 5.029 4.320 -0.000 0.000 0.290 328 K C -0.520 176.102 176.600 0.036 0.000 1.083 328 K CA 0.009 56.303 56.287 0.013 0.000 0.918 328 K CB 0.797 33.295 32.500 -0.002 0.000 1.089 328 K HN 0.679 nan 8.250 nan 0.000 0.473 329 M N 2.054 121.695 119.600 0.067 0.000 2.389 329 M HA 0.023 4.503 4.480 -0.000 0.000 0.287 329 M C -1.769 174.588 176.300 0.095 0.000 1.063 329 M CA -0.577 54.763 55.300 0.067 0.000 0.913 329 M CB 1.720 34.352 32.600 0.054 0.000 1.883 329 M HN 0.403 nan 8.290 nan 0.000 0.508 330 E N 3.173 123.424 120.200 0.086 0.000 1.814 330 E HA 0.171 4.521 4.350 -0.000 0.000 0.264 330 E C -0.444 176.219 176.600 0.106 0.000 1.179 330 E CA 0.348 56.811 56.400 0.106 0.000 0.972 330 E CB 0.153 29.903 29.700 0.083 0.000 1.077 330 E HN 0.554 nan 8.360 nan 0.000 0.417 331 D N 2.368 122.844 120.400 0.127 0.000 2.500 331 D HA 0.182 4.822 4.640 -0.000 0.000 0.217 331 D C 1.250 177.633 176.300 0.138 0.000 1.159 331 D CA 0.184 54.248 54.000 0.106 0.000 0.828 331 D CB 0.145 40.990 40.800 0.075 0.000 1.039 331 D HN 0.452 nan 8.370 nan 0.000 0.512 332 G N 0.433 109.362 108.800 0.215 0.000 2.179 332 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 332 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 332 G C 0.037 175.125 174.900 0.315 0.000 0.977 332 G CA 0.337 45.611 45.100 0.290 0.000 0.641 332 G HN 0.588 nan 8.290 nan 0.000 0.533 333 E N -0.086 120.239 120.200 0.208 0.000 2.204 333 E HA 0.718 5.068 4.350 -0.000 0.000 0.276 333 E C -0.067 176.634 176.600 0.169 0.000 0.974 333 E CA -1.053 55.361 56.400 0.023 0.000 0.815 333 E CB 0.739 30.403 29.700 -0.060 0.000 1.119 333 E HN 0.743 nan 8.360 nan 0.000 0.393 334 F N 0.483 120.456 119.950 0.038 0.000 2.773 334 F HA 0.584 5.111 4.527 0.000 0.000 0.314 334 F C -1.896 173.931 175.800 0.046 0.000 1.160 334 F CA -1.388 56.706 58.000 0.157 0.000 0.920 334 F CB 0.553 39.748 39.000 0.326 0.000 1.323 334 F HN 0.325 nan 8.300 nan 0.000 0.457 335 W N 1.696 123.319 121.300 0.539 0.000 2.509 335 W HA 0.850 5.509 4.660 -0.000 0.000 0.351 335 W C -0.603 176.182 176.519 0.444 0.000 1.107 335 W CA -0.726 56.840 57.345 0.370 0.000 1.264 335 W CB 1.809 31.531 29.460 0.437 0.000 1.312 335 W HN 0.437 nan 8.180 nan 0.000 0.608 336 M N 1.477 121.335 119.600 0.430 0.000 2.520 336 M HA 0.239 4.719 4.480 -0.000 0.000 0.283 336 M C -0.222 176.143 176.300 0.108 0.000 1.237 336 M CA -0.900 54.522 55.300 0.204 0.000 0.885 336 M CB 2.345 34.889 32.600 -0.094 0.000 1.727 336 M HN 0.443 nan 8.290 nan 0.000 0.468 337 S N 0.430 116.190 115.700 0.099 0.000 2.585 337 S HA 0.210 4.680 4.470 -0.000 0.000 0.273 337 S C 0.618 175.280 174.600 0.102 0.000 1.339 337 S CA -0.454 57.721 58.200 -0.041 0.000 1.028 337 S CB 0.598 63.851 63.200 0.088 0.000 0.906 337 S HN 0.680 nan 8.310 nan 0.000 0.528 338 F N 2.255 122.160 119.950 -0.075 0.000 2.216 338 F HA -0.054 4.473 4.527 0.000 0.000 0.300 338 F C 2.555 178.419 175.800 0.106 0.000 1.085 338 F CA 1.612 59.630 58.000 0.031 0.000 1.326 338 F CB -0.308 38.636 39.000 -0.092 0.000 1.027 338 F HN 0.797 nan 8.300 nan 0.000 0.497 339 R N 0.419 120.953 120.500 0.058 0.000 2.080 339 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 339 R C 1.739 178.027 176.300 -0.020 0.000 1.137 339 R CA 2.238 58.334 56.100 -0.007 0.000 0.943 339 R CB -0.740 29.593 30.300 0.055 0.000 0.846 339 R HN 0.195 nan 8.270 nan 0.000 0.431 340 D N -0.063 120.366 120.400 0.048 0.000 2.144 340 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 340 D C 1.591 177.871 176.300 -0.033 0.000 0.978 340 D CA 0.969 54.987 54.000 0.031 0.000 0.833 340 D CB -0.407 40.435 40.800 0.069 0.000 0.961 340 D HN 0.257 nan 8.370 nan 0.000 0.470 341 F N 1.990 121.834 119.950 -0.177 0.000 2.069 341 F HA -0.188 4.339 4.527 0.000 0.000 0.298 341 F C 2.148 177.875 175.800 -0.122 0.000 1.113 341 F CA 1.415 59.325 58.000 -0.150 0.000 1.214 341 F CB -0.234 38.645 39.000 -0.202 0.000 0.978 341 F HN -0.052 nan 8.300 nan 0.000 0.474 342 I N -1.089 119.228 120.570 -0.421 0.000 2.756 342 I HA -0.103 4.067 4.170 -0.000 0.000 0.262 342 I C 2.381 178.330 176.117 -0.280 0.000 1.225 342 I CA 1.156 62.165 61.300 -0.485 0.000 1.472 342 I CB -0.652 37.073 38.000 -0.460 0.000 1.094 342 I HN 0.230 nan 8.210 nan 0.000 0.454 343 R N 1.143 121.532 120.500 -0.186 0.000 2.075 343 R HA -0.033 4.307 4.340 -0.000 0.000 0.220 343 R C 2.161 178.399 176.300 -0.103 0.000 1.118 343 R CA 0.883 56.920 56.100 -0.104 0.000 0.986 343 R CB 0.066 30.342 30.300 -0.041 0.000 0.884 343 R HN 0.319 nan 8.270 nan 0.000 0.439 344 E N 0.075 120.211 120.200 -0.106 0.000 2.072 344 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 344 E C 0.199 176.616 176.600 -0.305 0.000 0.982 344 E CA 0.768 57.078 56.400 -0.150 0.000 0.803 344 E CB -0.069 29.550 29.700 -0.134 0.000 0.755 344 E HN 0.130 nan 8.360 nan 0.000 0.453 345 F N 0.793 120.530 119.950 -0.355 0.000 2.371 345 F HA 0.066 4.594 4.527 0.001 0.000 0.329 345 F C 1.909 177.535 175.800 -0.291 0.000 1.107 345 F CA 0.179 57.963 58.000 -0.360 0.000 1.137 345 F CB 1.287 39.919 39.000 -0.614 0.000 1.214 345 F HN -0.149 nan 8.300 nan 0.000 0.536 346 T N -2.320 112.230 114.554 -0.007 0.000 2.978 346 T HA 0.181 4.531 4.350 -0.000 0.000 0.248 346 T C 0.240 175.001 174.700 0.101 0.000 1.018 346 T CA -0.120 61.990 62.100 0.017 0.000 1.026 346 T CB 0.124 69.006 68.868 0.023 0.000 1.032 346 T HN 0.429 nan 8.240 nan 0.000 0.485 347 K N 0.425 120.918 120.400 0.155 0.000 2.427 347 K HA 0.631 4.951 4.320 -0.000 0.000 0.252 347 K C -2.180 174.584 176.600 0.274 0.000 0.931 347 K CA -1.161 55.275 56.287 0.250 0.000 0.793 347 K CB 2.218 34.854 32.500 0.227 0.000 1.211 347 K HN 0.170 nan 8.250 nan 0.000 0.426 348 L N 2.692 124.132 121.223 0.363 0.000 2.381 348 L HA 0.487 4.827 4.340 -0.000 0.000 0.274 348 L C -1.487 175.663 176.870 0.468 0.000 0.988 348 L CA 0.052 55.131 54.840 0.398 0.000 0.824 348 L CB 1.914 44.222 42.059 0.416 0.000 1.263 348 L HN 0.715 nan 8.230 nan 0.000 0.410 349 E N 5.638 126.086 120.200 0.412 0.000 2.222 349 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 349 E C -1.253 175.618 176.600 0.451 0.000 0.884 349 E CA -0.523 56.139 56.400 0.437 0.000 0.764 349 E CB 2.548 32.468 29.700 0.368 0.000 1.169 349 E HN 0.531 nan 8.360 nan 0.000 0.413 350 I N 1.699 122.488 120.570 0.365 0.000 2.533 350 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 350 I C -0.833 175.342 176.117 0.096 0.000 1.056 350 I CA -0.979 60.432 61.300 0.185 0.000 1.057 350 I CB 1.883 39.997 38.000 0.189 0.000 1.240 350 I HN 0.530 nan 8.210 nan 0.000 0.423 351 C N 7.531 126.746 119.300 -0.141 0.000 2.246 351 C HA 0.440 4.900 4.460 -0.000 0.000 0.329 351 C C 0.446 175.380 174.990 -0.094 0.000 1.221 351 C CA -0.359 58.596 59.018 -0.105 0.000 1.697 351 C CB -1.526 26.055 27.740 -0.265 0.000 2.312 351 C HN 1.072 nan 8.230 nan 0.000 0.509 352 N N 0.000 118.683 118.700 -0.029 0.000 1.763 352 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 352 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 352 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 352 N HN 0.000 nan 8.380 nan 0.000 0.667