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 2hdw_1_A DATA FIRST_RESID 47 DATA SEQUENCE NMQLQLTQEW DKTFPLSAKV EHRKVTFANR YGITLAADLY LPKNRGGDRL DATA SEQUENCE PAIVIGGPFG AVKEQSSGLY AQTMAERGFV TLAFDPSYTG ESGGQPRNVA DATA SEQUENCE SPDINTEDFS AAVDFISLLP EVNRERIGVI GICGWGGMAL NAVAVDKRVK DATA SEQUENCE AVVTSTMYDM TRVMSKGYND SVTLEQRTRT LEQLGQQRWK DAESGTPAYQ DATA SEQUENCE PPYNELKGGE AQFLVDYHDY YMTPRGYHPR AVNSGNAWTM TTPLSFMNMP DATA SEQUENCE ILTYIKEISP RPILLIHGER AHSRYFSETA YAAAAEPKEL LIVPGASHVD DATA SEQUENCE LYDRLDRIPF DRIAGFFDEH L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 47 N HA 0.000 nan 4.740 nan 0.000 0.220 47 N C 0.000 175.495 175.510 -0.025 0.000 1.280 47 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 47 N CB 0.000 38.489 38.487 0.003 0.000 1.341 48 M N 1.735 121.309 119.600 -0.043 0.000 2.233 48 M HA 0.209 4.690 4.480 0.001 0.000 0.350 48 M C -0.420 175.848 176.300 -0.053 0.000 1.176 48 M CA 0.113 55.386 55.300 -0.045 0.000 1.150 48 M CB 0.870 33.437 32.600 -0.054 0.000 1.530 48 M HN -0.006 nan 8.290 nan 0.000 0.459 49 Q N 4.997 124.772 119.800 -0.041 0.000 2.295 49 Q HA 0.416 4.757 4.340 0.001 0.000 0.259 49 Q C -1.339 174.629 176.000 -0.053 0.000 0.976 49 Q CA 0.008 55.785 55.803 -0.043 0.000 0.923 49 Q CB 0.839 29.560 28.738 -0.029 0.000 1.185 49 Q HN 0.671 nan 8.270 nan 0.000 0.410 50 L N 2.017 123.200 121.223 -0.067 0.000 2.346 50 L HA 0.384 4.725 4.340 0.001 0.000 0.274 50 L C -0.146 176.686 176.870 -0.063 0.000 1.007 50 L CA -0.780 54.016 54.840 -0.074 0.000 0.818 50 L CB 1.872 43.867 42.059 -0.106 0.000 1.284 50 L HN 0.527 nan 8.230 nan 0.000 0.424 51 Q N 3.523 123.290 119.800 -0.055 0.000 2.349 51 Q HA 0.468 4.809 4.340 0.001 0.000 0.254 51 Q C -1.486 174.483 176.000 -0.052 0.000 0.980 51 Q CA -0.372 55.404 55.803 -0.046 0.000 0.924 51 Q CB 0.757 29.473 28.738 -0.037 0.000 1.209 51 Q HN 0.532 nan 8.270 nan 0.000 0.445 52 L N 2.983 124.176 121.223 -0.050 0.000 2.307 52 L HA 0.399 4.740 4.340 0.001 0.000 0.284 52 L C 0.467 177.318 176.870 -0.032 0.000 1.023 52 L CA -0.791 54.018 54.840 -0.052 0.000 0.810 52 L CB 1.773 43.796 42.059 -0.060 0.000 1.231 52 L HN 0.527 nan 8.230 nan 0.000 0.423 53 T N 1.057 115.592 114.554 -0.032 0.000 2.919 53 T HA 0.051 4.401 4.350 0.001 0.000 0.302 53 T C 0.767 175.469 174.700 0.004 0.000 1.031 53 T CA -0.172 61.918 62.100 -0.018 0.000 1.127 53 T CB 0.737 69.590 68.868 -0.026 0.000 0.952 53 T HN 0.566 nan 8.240 nan 0.000 0.540 54 Q N 1.696 121.508 119.800 0.021 0.000 2.356 54 Q HA 0.178 4.519 4.340 0.001 0.000 0.205 54 Q C 0.220 176.267 176.000 0.078 0.000 0.901 54 Q CA 0.243 56.080 55.803 0.057 0.000 0.938 54 Q CB 0.352 29.119 28.738 0.049 0.000 1.081 54 Q HN 0.674 nan 8.270 nan 0.000 0.517 55 E N 0.356 120.583 120.200 0.045 0.000 2.384 55 E HA -0.047 4.303 4.350 0.001 0.000 0.266 55 E C -0.341 176.299 176.600 0.068 0.000 1.012 55 E CA -0.112 56.322 56.400 0.057 0.000 0.901 55 E CB 0.723 30.431 29.700 0.014 0.000 0.967 55 E HN 0.220 nan 8.360 nan 0.000 0.435 56 W N 6.048 127.313 121.300 -0.058 0.000 2.430 56 W HA 0.025 4.685 4.660 0.001 0.000 0.380 56 W C -0.400 176.057 176.519 -0.102 0.000 1.045 56 W CA -0.382 56.902 57.345 -0.102 0.000 1.547 56 W CB 0.210 29.602 29.460 -0.114 0.000 1.554 56 W HN 0.435 nan 8.180 nan 0.000 0.378 57 D N 3.560 123.681 120.400 -0.463 0.000 2.525 57 D HA 0.064 4.704 4.640 0.001 0.000 0.229 57 D C -0.057 175.958 176.300 -0.475 0.000 1.202 57 D CA -0.242 53.556 54.000 -0.337 0.000 0.828 57 D CB 0.187 40.899 40.800 -0.146 0.000 1.008 57 D HN 0.024 nan 8.370 nan 0.000 0.493 58 K N 0.121 119.891 120.400 -1.051 0.000 2.138 58 K HA 0.236 4.556 4.320 0.001 0.000 0.251 58 K C 1.455 177.713 176.600 -0.570 0.000 1.015 58 K CA 0.023 55.690 56.287 -1.034 0.000 0.917 58 K CB 0.646 31.982 32.500 -1.939 0.000 1.021 58 K HN 0.070 nan 8.250 nan 0.000 0.485 59 T N -1.617 112.716 114.554 -0.369 0.000 3.169 59 T HA 0.237 4.587 4.350 0.001 0.000 0.250 59 T C 0.053 174.832 174.700 0.131 0.000 1.111 59 T CA -0.197 61.881 62.100 -0.037 0.000 1.010 59 T CB -0.922 68.005 68.868 0.098 0.000 0.984 59 T HN 0.394 nan 8.240 nan 0.000 0.537 60 F N -1.834 118.206 119.950 0.150 0.000 2.645 60 F HA 0.817 5.344 4.527 0.001 0.000 0.310 60 F C -3.459 172.576 175.800 0.392 0.000 1.102 60 F CA -3.401 54.725 58.000 0.209 0.000 0.952 60 F CB 0.310 39.412 39.000 0.170 0.000 1.326 60 F HN -0.318 nan 8.300 nan 0.000 0.456 61 P HA 0.245 nan 4.420 nan 0.000 0.274 61 P C -0.805 176.613 177.300 0.196 0.000 1.231 61 P CA -0.347 62.909 63.100 0.259 0.000 0.790 61 P CB 0.907 32.680 31.700 0.122 0.000 0.951 62 L N 2.036 123.007 121.223 -0.420 0.000 2.410 62 L HA 0.228 4.568 4.340 0.001 0.000 0.273 62 L C 0.316 177.053 176.870 -0.222 0.000 1.152 62 L CA 0.382 54.819 54.840 -0.672 0.000 0.855 62 L CB 0.065 41.256 42.059 -1.447 0.000 1.129 62 L HN 0.269 nan 8.230 nan 0.000 0.463 63 S N 3.614 119.285 115.700 -0.048 0.000 2.523 63 S HA 0.524 4.994 4.470 0.001 0.000 0.275 63 S C 1.176 175.757 174.600 -0.031 0.000 1.281 63 S CA -0.170 58.023 58.200 -0.012 0.000 1.050 63 S CB 1.121 64.338 63.200 0.028 0.000 0.937 63 S HN 0.924 nan 8.310 nan 0.000 0.492 64 A N 4.892 127.691 122.820 -0.035 0.000 2.168 64 A HA 0.095 4.416 4.320 0.001 0.000 0.215 64 A C 1.750 179.332 177.584 -0.004 0.000 1.152 64 A CA 0.777 52.796 52.037 -0.030 0.000 0.716 64 A CB -0.205 18.776 19.000 -0.031 0.000 0.794 64 A HN 0.882 nan 8.150 nan 0.000 0.465 65 K N -0.507 119.897 120.400 0.006 0.000 2.444 65 K HA 0.257 4.578 4.320 0.001 0.000 0.193 65 K C -0.591 176.035 176.600 0.043 0.000 1.024 65 K CA 0.082 56.379 56.287 0.016 0.000 1.077 65 K CB 0.366 32.870 32.500 0.007 0.000 0.833 65 K HN 0.300 nan 8.250 nan 0.000 0.517 66 V N 0.963 120.920 119.914 0.071 0.000 3.040 66 V HA 0.219 4.339 4.120 0.001 0.000 0.312 66 V C -0.700 175.476 176.094 0.136 0.000 1.115 66 V CA -1.074 61.304 62.300 0.130 0.000 0.998 66 V CB 2.336 34.293 31.823 0.224 0.000 1.042 66 V HN 0.045 nan 8.190 nan 0.000 0.433 67 E N 2.694 122.981 120.200 0.145 0.000 2.151 67 E HA 0.422 4.773 4.350 0.001 0.000 0.275 67 E C -1.165 175.525 176.600 0.149 0.000 0.936 67 E CA -0.465 56.004 56.400 0.115 0.000 0.777 67 E CB 1.476 31.218 29.700 0.070 0.000 1.108 67 E HN 0.687 nan 8.360 nan 0.000 0.401 68 H N 3.818 122.904 119.070 0.027 0.000 2.622 68 H HA 0.578 5.135 4.556 0.001 0.000 0.363 68 H C -0.974 174.333 175.328 -0.035 0.000 1.151 68 H CA -0.764 55.251 56.048 -0.055 0.000 1.184 68 H CB 1.503 31.249 29.762 -0.027 0.000 1.643 68 H HN 0.741 nan 8.280 nan 0.000 0.531 69 R N 2.605 122.480 120.500 -1.041 0.000 2.664 69 R HA 0.388 4.729 4.340 0.001 0.000 0.266 69 R C -1.533 174.383 176.300 -0.641 0.000 1.046 69 R CA -1.143 54.575 56.100 -0.635 0.000 0.885 69 R CB 1.568 31.739 30.300 -0.216 0.000 1.254 69 R HN 0.371 nan 8.270 nan 0.000 0.465 70 K N 1.687 121.904 120.400 -0.306 0.000 2.143 70 K HA 0.510 4.831 4.320 0.001 0.000 0.272 70 K C 0.049 176.569 176.600 -0.134 0.000 1.001 70 K CA -0.782 55.397 56.287 -0.181 0.000 0.915 70 K CB 2.003 34.456 32.500 -0.079 0.000 1.047 70 K HN 0.538 nan 8.250 nan 0.000 0.458 71 V N -2.025 117.797 119.914 -0.154 0.000 3.160 71 V HA 0.732 4.852 4.120 0.001 0.000 0.310 71 V C -0.445 175.448 176.094 -0.334 0.000 1.181 71 V CA -0.817 61.357 62.300 -0.210 0.000 1.047 71 V CB 1.809 33.465 31.823 -0.277 0.000 1.068 71 V HN 0.973 nan 8.190 nan 0.000 0.441 72 T N -0.422 113.895 114.554 -0.395 0.000 2.896 72 T HA 0.945 5.296 4.350 0.001 0.000 0.297 72 T C -1.022 173.430 174.700 -0.414 0.000 1.108 72 T CA -0.484 61.319 62.100 -0.495 0.000 1.004 72 T CB 1.948 70.635 68.868 -0.302 0.000 1.159 72 T HN 2.175 nan 8.240 nan 0.000 0.499 73 F N -1.494 118.289 119.950 -0.278 0.000 2.725 73 F HA 0.835 5.362 4.527 0.001 0.000 0.309 73 F C -0.859 174.874 175.800 -0.112 0.000 1.132 73 F CA -1.602 56.300 58.000 -0.164 0.000 0.957 73 F CB 0.606 39.504 39.000 -0.170 0.000 1.286 73 F HN 0.937 nan 8.300 nan 0.000 0.440 74 A N 1.794 124.711 122.820 0.162 0.000 2.282 74 A HA 0.782 5.103 4.320 0.001 0.000 0.319 74 A C -0.570 177.087 177.584 0.122 0.000 1.121 74 A CA -0.498 51.581 52.037 0.070 0.000 0.836 74 A CB 0.653 19.671 19.000 0.029 0.000 1.146 74 A HN 1.004 nan 8.150 nan 0.000 0.494 75 N N -0.282 118.447 118.700 0.049 0.000 2.518 75 N HA 0.309 5.049 4.740 0.001 0.000 0.284 75 N C 0.307 175.780 175.510 -0.062 0.000 1.230 75 N CA -0.838 52.218 53.050 0.010 0.000 0.941 75 N CB 0.493 38.989 38.487 0.015 0.000 1.219 75 N HN 0.531 nan 8.380 nan 0.000 0.560 76 R N -1.356 119.025 120.500 -0.199 0.000 2.241 76 R HA -0.067 4.274 4.340 0.001 0.000 0.224 76 R C 0.186 176.349 176.300 -0.229 0.000 1.101 76 R CA 1.155 57.090 56.100 -0.276 0.000 0.995 76 R CB -0.392 29.644 30.300 -0.441 0.000 0.870 76 R HN 0.545 nan 8.270 nan 0.000 0.463 77 Y N -0.615 119.698 120.300 0.021 0.000 2.468 77 Y HA 0.251 4.802 4.550 0.000 0.000 0.268 77 Y C 1.553 177.455 175.900 0.003 0.000 1.177 77 Y CA -0.006 58.104 58.100 0.018 0.000 1.265 77 Y CB 0.327 38.806 38.460 0.031 0.000 1.103 77 Y HN 0.215 nan 8.280 nan 0.000 0.522 78 G N 0.499 109.358 108.800 0.099 0.000 2.141 78 G HA2 -0.274 3.686 3.960 0.001 0.000 0.242 78 G HA3 -0.274 3.686 3.960 0.001 0.000 0.242 78 G C 0.049 174.952 174.900 0.005 0.000 0.982 78 G CA -0.010 45.119 45.100 0.048 0.000 0.662 78 G HN 0.304 nan 8.290 nan 0.000 0.527 79 I N 1.587 122.150 120.570 -0.012 0.000 2.353 79 I HA 0.356 4.526 4.170 0.001 0.000 0.293 79 I C 0.400 176.455 176.117 -0.104 0.000 0.992 79 I CA -0.531 60.712 61.300 -0.094 0.000 1.268 79 I CB 1.657 39.548 38.000 -0.180 0.000 1.387 79 I HN -0.019 nan 8.210 nan 0.000 0.478 80 T N 7.362 121.833 114.554 -0.138 0.000 2.771 80 T HA 0.512 4.862 4.350 0.001 0.000 0.291 80 T C -0.019 174.510 174.700 -0.285 0.000 0.954 80 T CA -0.394 61.594 62.100 -0.188 0.000 1.045 80 T CB 0.508 69.284 68.868 -0.154 0.000 0.917 80 T HN 0.266 nan 8.240 nan 0.000 0.484 81 L N 2.276 123.210 121.223 -0.481 0.000 2.344 81 L HA 0.802 5.143 4.340 0.001 0.000 0.272 81 L C 0.420 176.857 176.870 -0.721 0.000 1.035 81 L CA -1.232 53.261 54.840 -0.577 0.000 0.807 81 L CB 1.238 42.903 42.059 -0.656 0.000 1.237 81 L HN 0.610 nan 8.230 nan 0.000 0.442 82 A N 1.569 124.120 122.820 -0.448 0.000 2.325 82 A HA 0.942 5.262 4.320 0.001 0.000 0.333 82 A C -0.509 176.920 177.584 -0.258 0.000 1.155 82 A CA -0.226 51.598 52.037 -0.355 0.000 0.814 82 A CB 1.484 20.351 19.000 -0.221 0.000 1.206 82 A HN 0.857 nan 8.150 nan 0.000 0.482 83 A N 1.213 123.921 122.820 -0.186 0.000 2.610 83 A HA 0.682 5.002 4.320 0.001 0.000 0.291 83 A C -1.784 175.796 177.584 -0.007 0.000 1.086 83 A CA -0.680 51.351 52.037 -0.010 0.000 0.677 83 A CB 1.166 20.282 19.000 0.193 0.000 1.278 83 A HN 0.679 nan 8.150 nan 0.000 0.414 84 D N 0.872 121.315 120.400 0.071 0.000 2.256 84 D HA 0.489 5.130 4.640 0.001 0.000 0.240 84 D C -1.259 175.037 176.300 -0.006 0.000 1.062 84 D CA -0.038 53.970 54.000 0.015 0.000 0.832 84 D CB 2.136 43.056 40.800 0.200 0.000 1.135 84 D HN 0.365 nan 8.370 nan 0.000 0.484 85 L N 3.556 124.654 121.223 -0.209 0.000 2.296 85 L HA 0.400 4.741 4.340 0.001 0.000 0.286 85 L C -1.715 175.033 176.870 -0.204 0.000 1.023 85 L CA -0.463 54.352 54.840 -0.041 0.000 0.812 85 L CB 0.812 42.905 42.059 0.056 0.000 1.223 85 L HN 0.223 nan 8.230 nan 0.000 0.421 86 Y N 5.428 125.836 120.300 0.181 0.000 2.376 86 Y HA 0.718 5.268 4.550 0.001 0.000 0.340 86 Y C -0.819 175.164 175.900 0.137 0.000 0.965 86 Y CA -0.804 57.410 58.100 0.190 0.000 1.078 86 Y CB 1.751 40.344 38.460 0.221 0.000 1.193 86 Y HN 0.387 nan 8.280 nan 0.000 0.452 87 L N 4.823 126.191 121.223 0.241 0.000 2.388 87 L HA 0.664 5.004 4.340 0.001 0.000 0.264 87 L C -2.665 174.283 176.870 0.129 0.000 0.998 87 L CA -2.212 52.723 54.840 0.157 0.000 0.817 87 L CB 1.785 43.902 42.059 0.098 0.000 1.338 87 L HN 0.367 nan 8.230 nan 0.000 0.414 88 P HA 0.232 nan 4.420 nan 0.000 0.272 88 P C -0.943 176.382 177.300 0.042 0.000 1.223 88 P CA -0.423 62.711 63.100 0.057 0.000 0.784 88 P CB 0.591 32.303 31.700 0.022 0.000 0.923 89 K N 1.406 121.826 120.400 0.033 0.000 2.090 89 K HA 0.250 4.570 4.320 0.001 0.000 0.249 89 K C 0.103 176.709 176.600 0.010 0.000 0.995 89 K CA -0.555 55.746 56.287 0.023 0.000 0.914 89 K CB 0.104 32.617 32.500 0.022 0.000 1.057 89 K HN 0.424 nan 8.250 nan 0.000 0.462 90 N N 1.482 120.186 118.700 0.006 0.000 2.688 90 N HA -0.226 4.515 4.740 0.001 0.000 0.258 90 N C -1.105 174.402 175.510 -0.005 0.000 1.016 90 N CA 0.230 53.279 53.050 -0.000 0.000 0.747 90 N CB -0.815 37.671 38.487 -0.002 0.000 0.895 90 N HN 0.315 nan 8.380 nan 0.000 0.543 91 R N 0.492 120.990 120.500 -0.004 0.000 2.539 91 R HA 0.355 4.695 4.340 0.001 0.000 0.275 91 R C 1.398 177.690 176.300 -0.013 0.000 1.077 91 R CA 0.047 56.141 56.100 -0.010 0.000 1.097 91 R CB 0.603 30.898 30.300 -0.007 0.000 1.018 91 R HN 0.284 nan 8.270 nan 0.000 0.483 92 G N 0.280 109.069 108.800 -0.019 0.000 2.489 92 G HA2 0.140 4.100 3.960 0.001 0.000 0.271 92 G HA3 0.140 4.100 3.960 0.001 0.000 0.271 92 G C 0.876 175.767 174.900 -0.016 0.000 1.427 92 G CA -0.108 44.981 45.100 -0.018 0.000 1.057 92 G HN 0.641 nan 8.290 nan 0.000 0.532 93 G N -1.203 107.587 108.800 -0.016 0.000 2.494 93 G HA2 0.110 4.071 3.960 0.001 0.000 0.216 93 G HA3 0.110 4.071 3.960 0.001 0.000 0.216 93 G C 0.187 175.078 174.900 -0.016 0.000 1.140 93 G CA 0.346 45.437 45.100 -0.014 0.000 0.801 93 G HN 0.532 nan 8.290 nan 0.000 0.536 94 D N -0.004 120.385 120.400 -0.018 0.000 2.304 94 D HA 0.432 5.073 4.640 0.001 0.000 0.247 94 D C 0.461 176.749 176.300 -0.020 0.000 1.089 94 D CA -0.333 53.656 54.000 -0.019 0.000 0.910 94 D CB 1.096 41.884 40.800 -0.020 0.000 1.199 94 D HN -0.018 nan 8.370 nan 0.000 0.426 95 R N 0.973 121.462 120.500 -0.017 0.000 2.643 95 R HA 0.277 4.618 4.340 0.001 0.000 0.270 95 R C -0.205 176.085 176.300 -0.016 0.000 1.061 95 R CA -0.285 55.805 56.100 -0.017 0.000 1.107 95 R CB 0.402 30.692 30.300 -0.016 0.000 0.999 95 R HN 0.330 nan 8.270 nan 0.000 0.460 96 L N 4.307 125.523 121.223 -0.013 0.000 2.379 96 L HA 0.441 4.782 4.340 0.001 0.000 0.269 96 L C -1.815 175.067 176.870 0.020 0.000 1.084 96 L CA -2.278 52.553 54.840 -0.014 0.000 0.802 96 L CB 1.129 43.178 42.059 -0.016 0.000 1.175 96 L HN 0.405 nan 8.230 nan 0.000 0.448 97 P HA 0.262 nan 4.420 nan 0.000 0.274 97 P C -1.299 176.114 177.300 0.188 0.000 1.237 97 P CA -0.299 62.880 63.100 0.130 0.000 0.793 97 P CB 1.479 33.307 31.700 0.215 0.000 0.977 98 A N 2.014 124.922 122.820 0.146 0.000 2.515 98 A HA 0.808 5.129 4.320 0.001 0.000 0.296 98 A C -0.910 176.667 177.584 -0.012 0.000 1.094 98 A CA -0.816 51.285 52.037 0.107 0.000 0.718 98 A CB 1.201 20.239 19.000 0.063 0.000 1.307 98 A HN 0.448 nan 8.150 nan 0.000 0.408 99 I N 1.125 121.672 120.570 -0.038 0.000 2.534 99 I HA 0.392 4.563 4.170 0.001 0.000 0.288 99 I C -0.981 175.151 176.117 0.025 0.000 1.077 99 I CA -0.917 60.281 61.300 -0.172 0.000 1.051 99 I CB 2.169 39.927 38.000 -0.402 0.000 1.234 99 I HN 0.310 nan 8.210 nan 0.000 0.425 100 V N 6.994 126.970 119.914 0.103 0.000 2.394 100 V HA 0.483 4.604 4.120 0.001 0.000 0.282 100 V C -0.014 176.324 176.094 0.406 0.000 1.031 100 V CA -0.343 62.136 62.300 0.299 0.000 0.881 100 V CB 1.721 33.788 31.823 0.406 0.000 0.982 100 V HN 0.446 nan 8.190 nan 0.000 0.451 101 I N 4.021 124.783 120.570 0.320 0.000 2.465 101 I HA 0.774 4.945 4.170 0.001 0.000 0.291 101 I C 0.498 176.514 176.117 -0.169 0.000 1.014 101 I CA -0.288 61.122 61.300 0.184 0.000 1.093 101 I CB 2.035 40.082 38.000 0.079 0.000 1.267 101 I HN 0.713 nan 8.210 nan 0.000 0.431 102 G N 2.976 111.627 108.800 -0.249 0.000 2.612 102 G HA2 0.796 4.757 3.960 0.001 0.000 0.298 102 G HA3 0.796 4.757 3.960 0.001 0.000 0.298 102 G C -0.604 173.982 174.900 -0.523 0.000 1.336 102 G CA -0.615 43.904 45.100 -0.969 0.000 0.953 102 G HN 1.044 nan 8.290 nan 0.000 0.482 103 G N 0.333 108.658 108.800 -0.792 0.000 2.515 103 G HA2 0.201 4.162 3.960 0.001 0.000 0.686 103 G HA3 0.201 4.162 3.960 0.001 0.000 0.686 103 G C -3.274 171.459 174.900 -0.278 0.000 1.274 103 G CA -0.613 44.319 45.100 -0.281 0.000 0.874 103 G HN 0.681 nan 8.290 nan 0.000 0.631 104 P HA 0.428 nan 4.420 nan 0.000 0.274 104 P C -0.115 177.389 177.300 0.341 0.000 1.260 104 P CA -0.487 62.685 63.100 0.121 0.000 0.793 104 P CB 0.332 32.088 31.700 0.093 0.000 1.048 105 F N 1.189 121.373 119.950 0.390 0.000 2.494 105 F HA 0.389 4.916 4.527 0.001 0.000 0.369 105 F C 1.289 177.321 175.800 0.386 0.000 1.098 105 F CA 1.373 59.668 58.000 0.491 0.000 1.154 105 F CB -0.833 38.284 39.000 0.195 0.000 1.103 105 F HN 0.593 nan 8.300 nan 0.000 0.549 106 G N 3.686 112.487 108.800 0.002 0.000 2.159 106 G HA2 0.035 3.995 3.960 0.001 0.000 0.227 106 G HA3 0.035 3.995 3.960 0.001 0.000 0.227 106 G C -0.167 174.575 174.900 -0.264 0.000 0.986 106 G CA -0.163 44.794 45.100 -0.237 0.000 0.651 106 G HN 1.240 nan 8.290 nan 0.000 0.523 107 A N -0.839 121.922 122.820 -0.099 0.000 2.322 107 A HA 1.032 5.352 4.320 0.001 0.000 0.327 107 A C 0.369 177.847 177.584 -0.176 0.000 1.134 107 A CA -0.036 51.971 52.037 -0.049 0.000 0.831 107 A CB 1.869 20.934 19.000 0.108 0.000 1.288 107 A HN 1.790 nan 8.150 nan 0.000 0.472 108 V N -1.092 118.705 119.914 -0.195 0.000 3.096 108 V HA 0.510 4.631 4.120 0.001 0.000 0.319 108 V C 1.133 177.059 176.094 -0.281 0.000 1.103 108 V CA -0.241 61.886 62.300 -0.290 0.000 1.016 108 V CB 1.435 33.030 31.823 -0.380 0.000 1.090 108 V HN 1.055 nan 8.190 nan 0.000 0.449 109 K N -0.235 119.990 120.400 -0.291 0.000 2.281 109 K HA -0.166 4.155 4.320 0.001 0.000 0.203 109 K C 1.151 177.683 176.600 -0.114 0.000 1.046 109 K CA 2.174 58.341 56.287 -0.200 0.000 0.938 109 K CB -0.201 32.210 32.500 -0.148 0.000 0.737 109 K HN 0.746 nan 8.250 nan 0.000 0.458 110 E N 0.964 121.006 120.200 -0.263 0.000 2.482 110 E HA -0.018 4.333 4.350 0.001 0.000 0.196 110 E C 0.735 177.311 176.600 -0.040 0.000 1.047 110 E CA 0.629 56.873 56.400 -0.261 0.000 0.869 110 E CB 0.170 29.561 29.700 -0.515 0.000 0.836 110 E HN 0.463 nan 8.360 nan 0.000 0.520 111 Q N -0.826 118.977 119.800 0.004 0.000 3.028 111 Q HA 0.234 4.575 4.340 0.001 0.000 0.204 111 Q C 1.713 177.842 176.000 0.215 0.000 1.155 111 Q CA 0.022 55.914 55.803 0.148 0.000 0.447 111 Q CB -0.253 28.566 28.738 0.136 0.000 5.412 111 Q HN 0.033 nan 8.270 nan 0.000 0.322 112 S N 0.447 116.232 115.700 0.141 0.000 2.372 112 S HA -0.224 4.247 4.470 0.001 0.000 0.227 112 S C 2.000 176.634 174.600 0.057 0.000 1.044 112 S CA 2.209 60.452 58.200 0.071 0.000 1.050 112 S CB -0.573 62.493 63.200 -0.224 0.000 0.901 112 S HN 0.617 nan 8.310 nan 0.000 0.447 113 S N 0.597 116.240 115.700 -0.094 0.000 2.383 113 S HA -0.023 4.448 4.470 0.001 0.000 0.229 113 S C 2.102 176.707 174.600 0.008 0.000 1.030 113 S CA 1.374 59.499 58.200 -0.126 0.000 1.002 113 S CB -1.475 61.557 63.200 -0.279 0.000 0.829 113 S HN 0.617 nan 8.310 nan 0.000 0.467 114 G N 1.873 110.720 108.800 0.079 0.000 2.418 114 G HA2 -0.097 3.864 3.960 0.001 0.000 0.217 114 G HA3 -0.097 3.864 3.960 0.001 0.000 0.217 114 G C 1.373 176.094 174.900 -0.298 0.000 1.158 114 G CA 0.929 46.142 45.100 0.189 0.000 0.771 114 G HN 0.483 nan 8.290 nan 0.000 0.545 115 L N -0.635 120.274 121.223 -0.524 0.000 2.046 115 L HA 0.004 4.345 4.340 0.001 0.000 0.208 115 L C 2.564 179.184 176.870 -0.417 0.000 1.077 115 L CA 1.566 55.831 54.840 -0.959 0.000 0.747 115 L CB -0.661 41.164 42.059 -0.388 0.000 0.896 115 L HN 0.270 nan 8.230 nan 0.000 0.432 116 Y N -0.185 119.995 120.300 -0.199 0.000 2.145 116 Y HA -0.180 4.371 4.550 0.001 0.000 0.286 116 Y C 2.593 178.406 175.900 -0.144 0.000 1.145 116 Y CA 1.682 59.785 58.100 0.004 0.000 1.148 116 Y CB -1.055 37.469 38.460 0.106 0.000 0.981 116 Y HN 0.311 nan 8.280 nan 0.000 0.507 117 A N -0.332 122.476 122.820 -0.021 0.000 1.883 117 A HA -0.307 4.014 4.320 0.001 0.000 0.217 117 A C 2.201 179.561 177.584 -0.372 0.000 1.186 117 A CA 2.044 54.018 52.037 -0.105 0.000 0.624 117 A CB -0.895 18.110 19.000 0.009 0.000 0.822 117 A HN 0.561 nan 8.150 nan 0.000 0.444 118 Q N -0.991 118.366 119.800 -0.738 0.000 2.079 118 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 118 Q C 2.035 177.813 176.000 -0.371 0.000 0.974 118 Q CA 1.987 57.368 55.803 -0.703 0.000 0.840 118 Q CB -0.243 28.127 28.738 -0.613 0.000 0.898 118 Q HN 0.618 nan 8.270 nan 0.000 0.430 119 T N 0.847 115.123 114.554 -0.464 0.000 2.746 119 T HA -0.120 4.231 4.350 0.001 0.000 0.267 119 T C 1.695 176.174 174.700 -0.368 0.000 1.039 119 T CA 1.262 63.031 62.100 -0.551 0.000 1.142 119 T CB -0.049 68.130 68.868 -1.147 0.000 0.866 119 T HN 0.269 nan 8.240 nan 0.000 0.444 120 M N 0.938 120.403 119.600 -0.226 0.000 2.319 120 M HA 0.186 4.667 4.480 0.001 0.000 0.265 120 M C 2.696 179.097 176.300 0.169 0.000 1.068 120 M CA 0.677 55.992 55.300 0.026 0.000 1.118 120 M CB -1.316 31.317 32.600 0.054 0.000 1.395 120 M HN 0.298 nan 8.290 nan 0.000 0.435 121 A N 0.189 123.052 122.820 0.072 0.000 1.969 121 A HA -0.123 4.197 4.320 0.001 0.000 0.218 121 A C 2.006 179.639 177.584 0.082 0.000 1.169 121 A CA 1.220 53.336 52.037 0.131 0.000 0.635 121 A CB -0.524 18.568 19.000 0.153 0.000 0.810 121 A HN 0.554 nan 8.150 nan 0.000 0.445 122 E N -0.520 119.687 120.200 0.013 0.000 2.347 122 E HA -0.075 4.276 4.350 0.001 0.000 0.196 122 E C 1.189 177.798 176.600 0.014 0.000 1.008 122 E CA 0.250 56.647 56.400 -0.006 0.000 0.852 122 E CB 0.009 29.672 29.700 -0.061 0.000 0.783 122 E HN 0.303 nan 8.360 nan 0.000 0.505 123 R N -0.204 120.339 120.500 0.072 0.000 2.320 123 R HA 0.097 4.438 4.340 0.001 0.000 0.211 123 R C 1.062 177.378 176.300 0.028 0.000 0.931 123 R CA 0.603 56.779 56.100 0.126 0.000 1.071 123 R CB 0.439 30.913 30.300 0.290 0.000 1.025 123 R HN 0.294 nan 8.270 nan 0.000 0.495 124 G N 0.407 109.188 108.800 -0.032 0.000 2.159 124 G HA2 -0.250 3.710 3.960 0.001 0.000 0.227 124 G HA3 -0.250 3.710 3.960 0.001 0.000 0.227 124 G C -0.109 174.586 174.900 -0.342 0.000 0.986 124 G CA -0.417 44.554 45.100 -0.215 0.000 0.651 124 G HN 0.241 nan 8.290 nan 0.000 0.523 125 F N -0.135 119.838 119.950 0.039 0.000 2.470 125 F HA 0.681 5.209 4.527 0.001 0.000 0.329 125 F C 0.743 176.573 175.800 0.050 0.000 1.072 125 F CA -1.166 56.855 58.000 0.035 0.000 0.989 125 F CB 1.906 40.921 39.000 0.024 0.000 1.193 125 F HN -0.054 nan 8.300 nan 0.000 0.481 126 V N 1.600 121.652 119.914 0.231 0.000 2.461 126 V HA 0.444 4.564 4.120 0.001 0.000 0.275 126 V C 0.072 176.289 176.094 0.206 0.000 1.047 126 V CA -0.299 62.109 62.300 0.180 0.000 0.955 126 V CB 1.132 33.025 31.823 0.117 0.000 0.988 126 V HN 0.913 nan 8.190 nan 0.000 0.471 127 T N 3.318 118.018 114.554 0.244 0.000 2.916 127 T HA 0.825 5.176 4.350 0.001 0.000 0.292 127 T C -1.152 173.743 174.700 0.325 0.000 1.064 127 T CA -0.870 61.380 62.100 0.249 0.000 1.011 127 T CB 1.986 70.986 68.868 0.221 0.000 1.152 127 T HN 0.423 nan 8.240 nan 0.000 0.510 128 L N 1.099 122.503 121.223 0.303 0.000 2.505 128 L HA 0.804 5.144 4.340 0.001 0.000 0.266 128 L C -1.081 175.979 176.870 0.316 0.000 0.954 128 L CA -0.604 54.438 54.840 0.336 0.000 0.852 128 L CB 1.690 43.939 42.059 0.316 0.000 1.282 128 L HN 1.184 nan 8.230 nan 0.000 0.403 129 A N 4.626 127.625 122.820 0.299 0.000 2.304 129 A HA 0.796 5.117 4.320 0.001 0.000 0.314 129 A C -1.064 176.570 177.584 0.083 0.000 1.187 129 A CA -0.407 51.695 52.037 0.109 0.000 0.810 129 A CB 0.380 19.463 19.000 0.139 0.000 1.183 129 A HN 0.690 nan 8.150 nan 0.000 0.487 130 F N 0.135 120.042 119.950 -0.073 0.000 2.579 130 F HA 0.760 5.288 4.527 0.001 0.000 0.324 130 F C -0.792 174.857 175.800 -0.252 0.000 1.058 130 F CA -1.475 56.453 58.000 -0.119 0.000 0.944 130 F CB 1.224 40.221 39.000 -0.005 0.000 1.245 130 F HN 0.316 nan 8.300 nan 0.000 0.477 131 D N 2.869 123.262 120.400 -0.013 0.000 2.274 131 D HA 0.350 4.990 4.640 0.001 0.000 0.239 131 D C -2.502 173.843 176.300 0.076 0.000 1.104 131 D CA -1.377 52.557 54.000 -0.110 0.000 0.840 131 D CB 1.564 42.285 40.800 -0.132 0.000 1.100 131 D HN 0.258 nan 8.370 nan 0.000 0.477 132 P HA -0.004 nan 4.420 nan 0.000 0.269 132 P C -0.087 177.337 177.300 0.207 0.000 1.217 132 P CA -0.078 63.168 63.100 0.244 0.000 0.783 132 P CB 0.546 32.468 31.700 0.369 0.000 0.898 133 S N 1.126 116.961 115.700 0.225 0.000 2.561 133 S HA -0.064 4.407 4.470 0.001 0.000 0.294 133 S C 0.042 174.761 174.600 0.198 0.000 1.294 133 S CA 0.653 58.881 58.200 0.047 0.000 1.055 133 S CB -0.887 62.306 63.200 -0.011 0.000 0.819 133 S HN 0.506 nan 8.310 nan 0.000 0.503 134 Y N -1.450 118.912 120.300 0.103 0.000 4.916 134 Y HA -0.291 4.259 4.550 0.001 0.000 0.247 134 Y C 0.978 176.920 175.900 0.071 0.000 0.962 134 Y CA 1.022 59.184 58.100 0.103 0.000 1.933 134 Y CB -2.746 35.813 38.460 0.165 0.000 1.451 134 Y HN 0.817 nan 8.280 nan 0.000 0.539 135 T N -2.998 111.648 114.554 0.153 0.000 2.907 135 T HA 0.731 5.081 4.350 0.001 0.000 0.290 135 T C 1.036 175.697 174.700 -0.064 0.000 1.066 135 T CA 0.002 62.115 62.100 0.022 0.000 1.012 135 T CB 2.113 70.986 68.868 0.008 0.000 1.184 135 T HN 1.362 nan 8.240 nan 0.000 0.522 136 G N 1.301 110.022 108.800 -0.130 0.000 2.622 136 G HA2 -0.297 3.663 3.960 0.001 0.000 0.307 136 G HA3 -0.297 3.663 3.960 0.001 0.000 0.307 136 G C 0.517 175.343 174.900 -0.123 0.000 1.226 136 G CA 0.713 45.719 45.100 -0.156 0.000 0.997 136 G HN 0.943 nan 8.290 nan 0.000 0.551 137 E N 0.779 120.900 120.200 -0.132 0.000 2.474 137 E HA 0.275 4.626 4.350 0.001 0.000 0.195 137 E C 1.084 177.610 176.600 -0.123 0.000 1.039 137 E CA 0.301 56.632 56.400 -0.117 0.000 0.881 137 E CB 0.273 29.900 29.700 -0.121 0.000 0.970 137 E HN 0.302 nan 8.360 nan 0.000 0.486 138 S N 0.590 116.213 115.700 -0.127 0.000 2.589 138 S HA 0.276 4.746 4.470 0.001 0.000 0.265 138 S C 0.606 175.135 174.600 -0.118 0.000 1.342 138 S CA -0.286 57.826 58.200 -0.146 0.000 1.005 138 S CB 1.116 64.235 63.200 -0.134 0.000 0.909 138 S HN 0.299 nan 8.310 nan 0.000 0.555 139 G N -0.648 108.067 108.800 -0.142 0.000 2.563 139 G HA2 0.597 4.557 3.960 0.001 0.000 0.283 139 G HA3 0.597 4.557 3.960 0.001 0.000 0.283 139 G C 0.146 174.953 174.900 -0.156 0.000 1.309 139 G CA -0.136 44.894 45.100 -0.118 0.000 1.022 139 G HN 1.281 nan 8.290 nan 0.000 0.501 140 G N -1.589 107.138 108.800 -0.122 0.000 2.885 140 G HA2 0.365 4.326 3.960 0.001 0.000 0.685 140 G HA3 0.365 4.326 3.960 0.001 0.000 0.685 140 G C -1.110 173.912 174.900 0.202 0.000 1.216 140 G CA -0.649 44.350 45.100 -0.167 0.000 0.790 140 G HN 0.709 nan 8.290 nan 0.000 0.631 141 Q N 0.528 120.542 119.800 0.357 0.000 2.377 141 Q HA 0.538 4.879 4.340 0.001 0.000 0.279 141 Q C -2.496 173.677 176.000 0.288 0.000 1.049 141 Q CA -1.355 54.630 55.803 0.303 0.000 0.825 141 Q CB 2.252 31.083 28.738 0.155 0.000 1.401 141 Q HN 0.523 nan 8.270 nan 0.000 0.404 142 P HA 0.169 nan 4.420 nan 0.000 0.270 142 P C -0.389 177.039 177.300 0.213 0.000 1.223 142 P CA -0.385 62.796 63.100 0.135 0.000 0.785 142 P CB 0.651 32.379 31.700 0.046 0.000 0.923 143 R N 2.059 122.703 120.500 0.239 0.000 2.641 143 R HA 0.117 4.458 4.340 0.001 0.000 0.269 143 R C 0.238 176.697 176.300 0.264 0.000 1.074 143 R CA -0.113 56.120 56.100 0.221 0.000 1.133 143 R CB -0.701 29.654 30.300 0.092 0.000 1.029 143 R HN 0.515 nan 8.270 nan 0.000 0.488 144 N N -0.920 117.911 118.700 0.219 0.000 2.727 144 N HA -0.179 4.561 4.740 0.001 0.000 0.251 144 N C -0.789 175.024 175.510 0.506 0.000 1.040 144 N CA 0.683 53.882 53.050 0.248 0.000 0.712 144 N CB -0.933 37.525 38.487 -0.048 0.000 0.912 144 N HN 0.376 nan 8.380 nan 0.000 0.545 145 V N -1.131 118.970 119.914 0.312 0.000 2.864 145 V HA 0.944 5.065 4.120 0.001 0.000 0.314 145 V C -0.295 175.833 176.094 0.056 0.000 1.073 145 V CA -0.024 62.319 62.300 0.072 0.000 0.956 145 V CB 2.053 33.667 31.823 -0.349 0.000 1.023 145 V HN 0.471 nan 8.190 nan 0.000 0.435 146 A N 3.536 126.330 122.820 -0.044 0.000 2.532 146 A HA 0.977 5.297 4.320 0.001 0.000 0.290 146 A C -0.643 177.015 177.584 0.124 0.000 1.143 146 A CA -0.077 51.992 52.037 0.054 0.000 0.728 146 A CB 2.093 20.946 19.000 -0.246 0.000 1.317 146 A HN 1.716 nan 8.150 nan 0.000 0.414 147 S N 0.166 115.893 115.700 0.045 0.000 2.548 147 S HA 0.602 5.072 4.470 0.001 0.000 0.278 147 S C -2.548 171.716 174.600 -0.561 0.000 1.150 147 S CA -0.538 57.401 58.200 -0.435 0.000 0.907 147 S CB 1.962 65.041 63.200 -0.202 0.000 1.108 147 S HN 0.394 nan 8.310 nan 0.000 0.459 148 P HA -0.053 nan 4.420 nan 0.000 0.219 148 P C 0.888 178.055 177.300 -0.222 0.000 1.150 148 P CA 1.029 63.795 63.100 -0.557 0.000 0.814 148 P CB 0.099 31.450 31.700 -0.583 0.000 0.787 149 D N 0.468 120.753 120.400 -0.191 0.000 2.085 149 D HA -0.087 4.553 4.640 0.001 0.000 0.199 149 D C 2.140 178.516 176.300 0.127 0.000 0.981 149 D CA 0.890 54.877 54.000 -0.022 0.000 0.834 149 D CB -0.581 40.184 40.800 -0.058 0.000 0.992 149 D HN 0.075 nan 8.370 nan 0.000 0.457 150 I N 0.845 121.480 120.570 0.109 0.000 2.208 150 I HA -0.263 3.908 4.170 0.001 0.000 0.245 150 I C 2.034 178.333 176.117 0.302 0.000 1.097 150 I CA 0.789 62.261 61.300 0.286 0.000 1.363 150 I CB -0.343 37.797 38.000 0.234 0.000 1.051 150 I HN 0.018 nan 8.210 nan 0.000 0.413 151 N N 0.310 119.143 118.700 0.222 0.000 2.188 151 N HA -0.113 4.628 4.740 0.001 0.000 0.184 151 N C 1.853 177.514 175.510 0.252 0.000 1.018 151 N CA 1.480 54.699 53.050 0.281 0.000 0.858 151 N CB -0.511 37.981 38.487 0.009 0.000 0.989 151 N HN 0.282 nan 8.380 nan 0.000 0.426 152 T N 0.869 115.513 114.554 0.150 0.000 2.746 152 T HA -0.152 4.198 4.350 0.001 0.000 0.267 152 T C 1.772 176.642 174.700 0.283 0.000 1.039 152 T CA 1.365 63.595 62.100 0.218 0.000 1.142 152 T CB -0.137 68.805 68.868 0.123 0.000 0.866 152 T HN 0.286 nan 8.240 nan 0.000 0.444 153 E N 1.721 122.062 120.200 0.235 0.000 2.110 153 E HA -0.163 4.187 4.350 0.001 0.000 0.193 153 E C 1.746 178.442 176.600 0.161 0.000 0.988 153 E CA 1.387 57.880 56.400 0.155 0.000 0.804 153 E CB -0.498 29.265 29.700 0.103 0.000 0.745 153 E HN 0.326 nan 8.360 nan 0.000 0.458 154 D N -0.299 120.246 120.400 0.240 0.000 2.133 154 D HA -0.194 4.447 4.640 0.001 0.000 0.195 154 D C 1.809 178.063 176.300 -0.077 0.000 0.997 154 D CA 1.031 55.097 54.000 0.110 0.000 0.840 154 D CB -0.507 40.457 40.800 0.273 0.000 0.947 154 D HN 0.296 nan 8.370 nan 0.000 0.452 155 F N 1.023 121.056 119.950 0.138 0.000 2.134 155 F HA -0.189 4.338 4.527 0.001 0.000 0.299 155 F C 2.645 178.433 175.800 -0.020 0.000 1.097 155 F CA 0.900 58.967 58.000 0.111 0.000 1.264 155 F CB 0.211 39.424 39.000 0.355 0.000 1.001 155 F HN -0.128 nan 8.300 nan 0.000 0.479 156 S N -0.443 115.389 115.700 0.219 0.000 2.453 156 S HA -0.053 4.418 4.470 0.001 0.000 0.231 156 S C 2.039 176.628 174.600 -0.018 0.000 1.005 156 S CA 0.665 58.912 58.200 0.077 0.000 0.949 156 S CB -0.251 62.980 63.200 0.051 0.000 0.774 156 S HN 0.401 nan 8.310 nan 0.000 0.510 157 A N 1.404 124.200 122.820 -0.039 0.000 1.968 157 A HA 0.240 4.560 4.320 0.001 0.000 0.217 157 A C 2.277 179.660 177.584 -0.334 0.000 1.169 157 A CA 1.394 53.389 52.037 -0.071 0.000 0.638 157 A CB -0.783 18.254 19.000 0.062 0.000 0.812 157 A HN 0.487 nan 8.150 nan 0.000 0.446 158 A N -0.548 122.029 122.820 -0.404 0.000 1.929 158 A HA 0.063 4.384 4.320 0.001 0.000 0.216 158 A C 2.155 179.535 177.584 -0.341 0.000 1.176 158 A CA 1.573 53.208 52.037 -0.672 0.000 0.628 158 A CB -0.761 17.991 19.000 -0.413 0.000 0.816 158 A HN 0.341 nan 8.150 nan 0.000 0.444 159 V N 0.657 120.496 119.914 -0.125 0.000 2.427 159 V HA -0.227 3.894 4.120 0.001 0.000 0.248 159 V C 2.107 178.138 176.094 -0.106 0.000 1.051 159 V CA 2.194 64.459 62.300 -0.057 0.000 1.048 159 V CB -0.817 31.005 31.823 -0.002 0.000 0.666 159 V HN 0.470 nan 8.190 nan 0.000 0.456 160 D N -0.371 119.948 120.400 -0.134 0.000 2.104 160 D HA -0.203 4.438 4.640 0.001 0.000 0.194 160 D C 1.845 178.068 176.300 -0.128 0.000 0.994 160 D CA 1.500 55.434 54.000 -0.111 0.000 0.830 160 D CB -0.276 40.473 40.800 -0.085 0.000 0.959 160 D HN 0.469 nan 8.370 nan 0.000 0.452 161 F N 0.856 120.575 119.950 -0.385 0.000 2.098 161 F HA -0.019 4.509 4.527 0.001 0.000 0.294 161 F C 2.277 177.956 175.800 -0.201 0.000 1.107 161 F CA 0.756 58.554 58.000 -0.337 0.000 1.234 161 F CB -0.416 38.195 39.000 -0.649 0.000 1.002 161 F HN -0.141 nan 8.300 nan 0.000 0.472 162 I N -0.452 120.033 120.570 -0.141 0.000 2.335 162 I HA -0.345 3.826 4.170 0.001 0.000 0.251 162 I C 2.227 178.236 176.117 -0.180 0.000 1.129 162 I CA 1.563 62.789 61.300 -0.124 0.000 1.402 162 I CB -0.298 37.715 38.000 0.021 0.000 1.069 162 I HN 0.139 nan 8.210 nan 0.000 0.424 163 S N 0.557 116.161 115.700 -0.160 0.000 2.399 163 S HA -0.083 4.388 4.470 0.001 0.000 0.231 163 S C 1.692 176.200 174.600 -0.153 0.000 1.022 163 S CA 1.074 59.200 58.200 -0.124 0.000 0.983 163 S CB -0.201 62.944 63.200 -0.093 0.000 0.803 163 S HN 0.446 nan 8.310 nan 0.000 0.480 164 L N 1.127 122.212 121.223 -0.231 0.000 2.591 164 L HA 0.215 4.555 4.340 0.001 0.000 0.228 164 L C 0.173 176.898 176.870 -0.241 0.000 1.133 164 L CA -0.034 54.677 54.840 -0.215 0.000 0.880 164 L CB -0.468 41.462 42.059 -0.216 0.000 1.033 164 L HN 0.196 nan 8.230 nan 0.000 0.450 165 L N 2.522 123.570 121.223 -0.292 0.000 2.490 165 L HA 0.029 4.369 4.340 0.001 0.000 0.274 165 L C -0.686 176.108 176.870 -0.127 0.000 1.201 165 L CA -0.992 53.708 54.840 -0.233 0.000 0.869 165 L CB 0.372 42.305 42.059 -0.209 0.000 1.123 165 L HN -0.102 nan 8.230 nan 0.000 0.484 166 P HA -0.144 nan 4.420 nan 0.000 0.222 166 P C 0.601 177.874 177.300 -0.044 0.000 1.147 166 P CA 1.126 64.190 63.100 -0.060 0.000 0.790 166 P CB 0.342 32.014 31.700 -0.046 0.000 0.780 167 E N -0.194 119.982 120.200 -0.040 0.000 2.478 167 E HA 0.031 4.382 4.350 0.001 0.000 0.194 167 E C 0.892 177.481 176.600 -0.019 0.000 1.045 167 E CA 0.028 56.415 56.400 -0.022 0.000 0.868 167 E CB -0.179 29.517 29.700 -0.007 0.000 0.885 167 E HN 0.251 nan 8.360 nan 0.000 0.505 168 V N -1.072 118.824 119.914 -0.031 0.000 2.769 168 V HA 0.487 4.608 4.120 0.001 0.000 0.312 168 V C -0.355 175.724 176.094 -0.024 0.000 1.058 168 V CA -1.231 61.057 62.300 -0.021 0.000 0.952 168 V CB 2.047 33.855 31.823 -0.024 0.000 1.019 168 V HN -0.077 nan 8.190 nan 0.000 0.445 169 N N 2.982 121.676 118.700 -0.009 0.000 2.527 169 N HA 0.249 4.990 4.740 0.001 0.000 0.236 169 N C 1.251 176.757 175.510 -0.007 0.000 0.999 169 N CA -0.339 52.706 53.050 -0.009 0.000 0.935 169 N CB 1.286 39.774 38.487 0.002 0.000 1.132 169 N HN 0.940 nan 8.380 nan 0.000 0.511 170 R N 2.219 122.706 120.500 -0.021 0.000 2.261 170 R HA -0.068 4.273 4.340 0.001 0.000 0.236 170 R C 0.016 176.311 176.300 -0.007 0.000 1.141 170 R CA 1.120 57.206 56.100 -0.022 0.000 1.001 170 R CB 0.081 30.360 30.300 -0.035 0.000 0.866 170 R HN 0.343 nan 8.270 nan 0.000 0.468 171 E N 1.095 121.296 120.200 0.001 0.000 2.489 171 E HA 0.039 4.390 4.350 0.001 0.000 0.193 171 E C 0.131 176.747 176.600 0.026 0.000 1.057 171 E CA 0.298 56.705 56.400 0.010 0.000 0.866 171 E CB 0.411 30.116 29.700 0.008 0.000 0.916 171 E HN 0.433 nan 8.360 nan 0.000 0.500 172 R N 0.995 121.514 120.500 0.033 0.000 3.026 172 R HA 0.311 4.652 4.340 0.001 0.000 0.317 172 R C -0.328 176.010 176.300 0.063 0.000 1.278 172 R CA -0.228 55.909 56.100 0.060 0.000 1.407 172 R CB 0.729 31.069 30.300 0.067 0.000 1.368 172 R HN -0.109 nan 8.270 nan 0.000 0.612 173 I N 0.539 121.135 120.570 0.044 0.000 2.441 173 I HA 0.528 4.698 4.170 0.001 0.000 0.295 173 I C 0.753 176.880 176.117 0.017 0.000 0.994 173 I CA -0.647 60.664 61.300 0.018 0.000 1.144 173 I CB 1.548 39.554 38.000 0.009 0.000 1.314 173 I HN 0.321 nan 8.210 nan 0.000 0.445 174 G N 4.476 113.229 108.800 -0.077 0.000 2.730 174 G HA2 0.796 4.757 3.960 0.001 0.000 0.289 174 G HA3 0.796 4.757 3.960 0.001 0.000 0.289 174 G C -1.111 173.712 174.900 -0.127 0.000 1.341 174 G CA -0.575 44.486 45.100 -0.065 0.000 0.932 174 G HN 0.547 nan 8.290 nan 0.000 0.481 175 V N -2.311 117.622 119.914 0.031 0.000 3.007 175 V HA 0.807 4.928 4.120 0.001 0.000 0.311 175 V C -0.858 175.360 176.094 0.206 0.000 1.120 175 V CA -1.124 61.202 62.300 0.043 0.000 0.980 175 V CB 1.795 33.525 31.823 -0.154 0.000 1.033 175 V HN 0.693 nan 8.190 nan 0.000 0.429 176 I N 2.352 123.064 120.570 0.236 0.000 2.466 176 I HA 0.720 4.890 4.170 0.001 0.000 0.289 176 I C 0.504 176.801 176.117 0.301 0.000 1.026 176 I CA -0.505 60.953 61.300 0.263 0.000 1.078 176 I CB 2.070 40.218 38.000 0.246 0.000 1.249 176 I HN 0.964 nan 8.210 nan 0.000 0.429 177 G N 7.376 116.326 108.800 0.250 0.000 2.437 177 G HA2 0.714 4.674 3.960 0.001 0.000 0.315 177 G HA3 0.714 4.674 3.960 0.001 0.000 0.315 177 G C -0.673 174.329 174.900 0.171 0.000 1.210 177 G CA -0.368 44.951 45.100 0.364 0.000 0.943 177 G HN 0.466 nan 8.290 nan 0.000 0.471 178 I N 1.947 122.580 120.570 0.105 0.000 2.392 178 I HA 0.313 4.483 4.170 0.001 0.000 0.295 178 I C 1.288 177.488 176.117 0.137 0.000 0.985 178 I CA -0.471 60.811 61.300 -0.030 0.000 1.221 178 I CB 1.306 39.128 38.000 -0.297 0.000 1.366 178 I HN 0.760 nan 8.210 nan 0.000 0.467 179 C N 4.092 123.494 119.300 0.170 0.000 0.168 179 C HA -0.289 4.171 4.460 0.001 0.000 0.017 179 C C 2.497 177.654 174.990 0.278 0.000 0.171 179 C CA 1.224 60.444 59.018 0.338 0.000 0.499 179 C CB -1.496 26.493 27.740 0.414 0.000 3.212 179 C HN 1.113 nan 8.230 nan 0.000 1.118 180 G N -1.286 107.647 108.800 0.221 0.000 2.462 180 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 180 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 180 G C 0.936 175.882 174.900 0.076 0.000 1.121 180 G CA 1.276 46.419 45.100 0.071 0.000 0.758 180 G HN 0.810 nan 8.290 nan 0.000 0.559 181 W N 0.988 122.392 121.300 0.174 0.000 3.180 181 W HA 0.323 4.984 4.660 0.001 0.000 0.254 181 W C 2.347 179.029 176.519 0.272 0.000 1.318 181 W CA -0.064 57.428 57.345 0.245 0.000 1.608 181 W CB -0.014 29.562 29.460 0.193 0.000 1.124 181 W HN 0.143 nan 8.180 nan 0.000 0.694 182 G N 0.148 109.128 108.800 0.299 0.000 2.408 182 G HA2 -0.158 3.803 3.960 0.001 0.000 0.217 182 G HA3 -0.158 3.803 3.960 0.001 0.000 0.217 182 G C 1.808 176.795 174.900 0.144 0.000 1.150 182 G CA 1.069 46.294 45.100 0.208 0.000 0.776 182 G HN 0.352 nan 8.290 nan 0.000 0.542 183 G N 0.447 109.293 108.800 0.077 0.000 2.402 183 G HA2 -0.118 3.843 3.960 0.001 0.000 0.216 183 G HA3 -0.118 3.843 3.960 0.001 0.000 0.216 183 G C 1.764 176.683 174.900 0.032 0.000 1.162 183 G CA 1.079 46.188 45.100 0.016 0.000 0.777 183 G HN 0.328 nan 8.290 nan 0.000 0.539 184 M N 1.135 120.758 119.600 0.038 0.000 2.229 184 M HA 0.214 4.695 4.480 0.001 0.000 0.264 184 M C 2.775 179.226 176.300 0.253 0.000 1.063 184 M CA 1.212 56.563 55.300 0.085 0.000 1.114 184 M CB -0.302 32.213 32.600 -0.141 0.000 1.387 184 M HN 0.270 nan 8.290 nan 0.000 0.420 185 A N -0.298 122.690 122.820 0.279 0.000 1.877 185 A HA -0.127 4.194 4.320 0.001 0.000 0.216 185 A C 2.141 179.680 177.584 -0.075 0.000 1.186 185 A CA 1.483 53.455 52.037 -0.109 0.000 0.620 185 A CB -1.003 17.955 19.000 -0.070 0.000 0.822 185 A HN 0.470 nan 8.150 nan 0.000 0.443 186 L N -0.291 120.942 121.223 0.017 0.000 2.083 186 L HA -0.203 4.138 4.340 0.001 0.000 0.209 186 L C 2.567 179.454 176.870 0.029 0.000 1.083 186 L CA 1.520 56.373 54.840 0.021 0.000 0.752 186 L CB -0.627 41.455 42.059 0.038 0.000 0.899 186 L HN 0.574 nan 8.230 nan 0.000 0.433 187 N N 0.101 118.826 118.700 0.042 0.000 2.120 187 N HA -0.187 4.554 4.740 0.001 0.000 0.188 187 N C 1.885 177.431 175.510 0.061 0.000 1.024 187 N CA 1.274 54.358 53.050 0.057 0.000 0.852 187 N CB 0.133 38.651 38.487 0.051 0.000 1.003 187 N HN 0.323 nan 8.380 nan 0.000 0.424 188 A N 0.747 123.599 122.820 0.053 0.000 1.873 188 A HA -0.056 4.265 4.320 0.001 0.000 0.215 188 A C 2.370 179.957 177.584 0.005 0.000 1.186 188 A CA 1.106 53.172 52.037 0.047 0.000 0.616 188 A CB -0.740 18.294 19.000 0.057 0.000 0.823 188 A HN 0.183 nan 8.150 nan 0.000 0.442 189 V N 0.087 119.985 119.914 -0.026 0.000 2.490 189 V HA -0.247 3.874 4.120 0.001 0.000 0.250 189 V C 3.003 179.104 176.094 0.010 0.000 1.061 189 V CA 1.713 64.005 62.300 -0.015 0.000 1.064 189 V CB -1.318 30.497 31.823 -0.014 0.000 0.670 189 V HN 0.612 nan 8.190 nan 0.000 0.461 190 A N 0.610 123.447 122.820 0.029 0.000 1.908 190 A HA -0.166 4.155 4.320 0.001 0.000 0.218 190 A C 2.288 179.882 177.584 0.016 0.000 1.181 190 A CA 2.559 54.624 52.037 0.046 0.000 0.627 190 A CB -0.526 18.535 19.000 0.101 0.000 0.818 190 A HN 0.716 nan 8.150 nan 0.000 0.445 191 V N -3.443 116.473 119.914 0.003 0.000 3.431 191 V HA 0.180 4.301 4.120 0.001 0.000 0.253 191 V C 0.500 176.581 176.094 -0.023 0.000 1.184 191 V CA 0.670 62.951 62.300 -0.032 0.000 1.104 191 V CB -0.213 31.581 31.823 -0.048 0.000 0.799 191 V HN 0.333 nan 8.190 nan 0.000 0.462 192 D N 1.863 122.258 120.400 -0.008 0.000 2.468 192 D HA 0.201 4.842 4.640 0.001 0.000 0.218 192 D C 1.081 177.377 176.300 -0.008 0.000 1.155 192 D CA -0.223 53.772 54.000 -0.008 0.000 0.924 192 D CB 1.016 41.815 40.800 -0.000 0.000 1.029 192 D HN 0.119 nan 8.370 nan 0.000 0.515 193 K N 2.560 122.953 120.400 -0.012 0.000 2.515 193 K HA -0.051 4.269 4.320 0.001 0.000 0.196 193 K C 1.567 178.165 176.600 -0.003 0.000 1.038 193 K CA 0.344 56.626 56.287 -0.007 0.000 0.967 193 K CB 0.150 32.643 32.500 -0.012 0.000 0.780 193 K HN 0.460 nan 8.250 nan 0.000 0.483 194 R N 0.443 120.940 120.500 -0.004 0.000 2.115 194 R HA 0.013 4.353 4.340 0.001 0.000 0.226 194 R C 0.518 176.823 176.300 0.008 0.000 1.100 194 R CA 0.281 56.380 56.100 -0.002 0.000 0.980 194 R CB -0.093 30.202 30.300 -0.009 0.000 0.875 194 R HN -0.123 nan 8.270 nan 0.000 0.445 195 V N 3.020 122.940 119.914 0.009 0.000 2.446 195 V HA -0.011 4.109 4.120 0.001 0.000 0.276 195 V C 1.000 177.117 176.094 0.039 0.000 1.030 195 V CA 0.293 62.606 62.300 0.021 0.000 1.033 195 V CB 1.170 32.997 31.823 0.006 0.000 0.993 195 V HN 0.149 nan 8.190 nan 0.000 0.477 196 K N 3.309 123.746 120.400 0.061 0.000 2.228 196 K HA 0.313 4.633 4.320 0.001 0.000 0.202 196 K C 0.568 177.213 176.600 0.074 0.000 1.051 196 K CA 0.954 57.281 56.287 0.065 0.000 0.960 196 K CB 0.292 32.839 32.500 0.078 0.000 0.743 196 K HN 0.796 nan 8.250 nan 0.000 0.458 197 A N -0.046 122.871 122.820 0.162 0.000 2.612 197 A HA 0.607 4.927 4.320 0.001 0.000 0.293 197 A C -1.597 176.230 177.584 0.405 0.000 1.075 197 A CA -0.621 51.544 52.037 0.213 0.000 0.680 197 A CB 1.871 20.937 19.000 0.110 0.000 1.279 197 A HN -0.105 nan 8.150 nan 0.000 0.411 198 V N 0.925 121.076 119.914 0.396 0.000 2.808 198 V HA 0.716 4.836 4.120 0.001 0.000 0.308 198 V C -1.527 174.658 176.094 0.152 0.000 1.099 198 V CA -0.385 62.099 62.300 0.307 0.000 0.920 198 V CB 1.918 33.816 31.823 0.125 0.000 1.014 198 V HN 1.100 nan 8.190 nan 0.000 0.425 199 V N 5.193 125.186 119.914 0.132 0.000 2.680 199 V HA 0.771 4.892 4.120 0.001 0.000 0.309 199 V C 0.040 176.145 176.094 0.019 0.000 1.052 199 V CA -0.073 62.167 62.300 -0.100 0.000 0.908 199 V CB 2.502 34.234 31.823 -0.152 0.000 1.001 199 V HN 1.075 nan 8.190 nan 0.000 0.431 200 T N 0.470 115.009 114.554 -0.025 0.000 2.863 200 T HA 0.683 5.034 4.350 0.001 0.000 0.285 200 T C -0.518 174.171 174.700 -0.018 0.000 1.009 200 T CA -0.722 61.392 62.100 0.024 0.000 0.989 200 T CB 1.771 70.670 68.868 0.052 0.000 1.004 200 T HN 0.561 nan 8.240 nan 0.000 0.455 201 S N 1.588 117.270 115.700 -0.031 0.000 2.552 201 S HA 0.478 4.948 4.470 0.001 0.000 0.314 201 S C 0.390 174.890 174.600 -0.167 0.000 1.099 201 S CA -0.033 58.112 58.200 -0.093 0.000 1.070 201 S CB 0.690 63.849 63.200 -0.070 0.000 0.998 201 S HN 1.300 nan 8.310 nan 0.000 0.474 202 T N 4.544 118.847 114.554 -0.418 0.000 3.558 202 T HA -0.241 4.110 4.350 0.001 0.000 0.391 202 T C 0.233 174.830 174.700 -0.173 0.000 0.766 202 T CA 1.503 63.086 62.100 -0.861 0.000 1.951 202 T CB -1.909 66.503 68.868 -0.760 0.000 1.743 202 T HN 0.776 nan 8.240 nan 0.000 0.688 203 M N 0.349 119.984 119.600 0.058 0.000 2.198 203 M HA 0.630 5.111 4.480 0.001 0.000 0.315 203 M C -0.418 176.081 176.300 0.332 0.000 1.134 203 M CA -0.052 55.390 55.300 0.237 0.000 1.171 203 M CB 0.589 33.285 32.600 0.160 0.000 1.413 203 M HN 0.181 nan 8.290 nan 0.000 0.467 204 Y N -0.463 119.742 120.300 -0.158 0.000 2.545 204 Y HA 0.390 4.940 4.550 0.001 0.000 0.348 204 Y C -1.024 174.477 175.900 -0.665 0.000 1.002 204 Y CA -1.034 56.588 58.100 -0.797 0.000 1.039 204 Y CB 1.707 39.845 38.460 -0.537 0.000 1.271 204 Y HN 0.746 nan 8.280 nan 0.000 0.467 205 D N 2.909 122.847 120.400 -0.770 0.000 2.454 205 D HA 0.152 4.793 4.640 0.001 0.000 0.225 205 D C 0.565 176.656 176.300 -0.348 0.000 1.081 205 D CA -0.271 53.532 54.000 -0.328 0.000 0.864 205 D CB 0.881 41.599 40.800 -0.137 0.000 1.040 205 D HN 0.433 nan 8.370 nan 0.000 0.517 206 M N 1.996 121.390 119.600 -0.342 0.000 2.267 206 M HA -0.120 4.360 4.480 0.001 0.000 0.263 206 M C 1.997 178.149 176.300 -0.247 0.000 1.063 206 M CA 1.212 56.236 55.300 -0.460 0.000 1.090 206 M CB -1.489 30.532 32.600 -0.965 0.000 1.392 206 M HN 0.535 nan 8.290 nan 0.000 0.422 207 T N -2.066 112.463 114.554 -0.043 0.000 2.857 207 T HA -0.123 4.227 4.350 0.001 0.000 0.266 207 T C 2.000 176.704 174.700 0.006 0.000 1.048 207 T CA 1.050 63.184 62.100 0.055 0.000 1.139 207 T CB -0.271 68.622 68.868 0.042 0.000 0.874 207 T HN 0.410 nan 8.240 nan 0.000 0.455 208 R N 0.351 120.851 120.500 -0.001 0.000 2.066 208 R HA 0.030 4.371 4.340 0.001 0.000 0.232 208 R C 2.495 178.842 176.300 0.078 0.000 1.131 208 R CA 1.304 57.444 56.100 0.068 0.000 0.955 208 R CB -0.702 29.695 30.300 0.162 0.000 0.851 208 R HN 0.324 nan 8.270 nan 0.000 0.432 209 V N 0.877 120.809 119.914 0.030 0.000 2.427 209 V HA -0.193 3.927 4.120 0.001 0.000 0.248 209 V C 2.115 178.166 176.094 -0.072 0.000 1.051 209 V CA 1.765 64.066 62.300 0.000 0.000 1.048 209 V CB -0.148 31.648 31.823 -0.045 0.000 0.666 209 V HN 0.418 nan 8.190 nan 0.000 0.456 210 M N -1.175 118.370 119.600 -0.092 0.000 2.349 210 M HA -0.070 4.411 4.480 0.001 0.000 0.266 210 M C 2.190 178.478 176.300 -0.019 0.000 1.076 210 M CA 1.505 56.761 55.300 -0.074 0.000 1.126 210 M CB -0.065 32.468 32.600 -0.112 0.000 1.392 210 M HN 0.358 nan 8.290 nan 0.000 0.440 211 S N 0.313 116.012 115.700 -0.001 0.000 2.404 211 S HA 0.021 4.492 4.470 0.001 0.000 0.223 211 S C 1.551 176.159 174.600 0.015 0.000 1.040 211 S CA 0.839 59.046 58.200 0.011 0.000 0.957 211 S CB 0.118 63.328 63.200 0.016 0.000 0.826 211 S HN 0.411 nan 8.310 nan 0.000 0.491 212 K N 0.666 121.080 120.400 0.025 0.000 2.374 212 K HA 0.369 4.689 4.320 0.001 0.000 0.202 212 K C 0.863 177.481 176.600 0.030 0.000 1.040 212 K CA 0.263 56.568 56.287 0.030 0.000 1.085 212 K CB 0.941 33.467 32.500 0.043 0.000 0.873 212 K HN 0.341 nan 8.250 nan 0.000 0.539 213 G N 1.418 110.224 108.800 0.010 0.000 2.752 213 G HA2 -0.315 3.646 3.960 0.001 0.000 0.234 213 G HA3 -0.315 3.646 3.960 0.001 0.000 0.234 213 G C -0.907 173.997 174.900 0.006 0.000 1.367 213 G CA -0.654 44.438 45.100 -0.013 0.000 0.879 213 G HN 0.166 nan 8.290 nan 0.000 0.563 214 Y N 1.736 122.134 120.300 0.163 0.000 2.465 214 Y HA 0.301 4.852 4.550 0.001 0.000 0.331 214 Y C 1.606 177.484 175.900 -0.038 0.000 1.102 214 Y CA 0.562 58.744 58.100 0.136 0.000 1.358 214 Y CB 0.497 39.039 38.460 0.136 0.000 1.213 214 Y HN 0.633 nan 8.280 nan 0.000 0.525 215 N N 2.853 121.509 118.700 -0.073 0.000 2.740 215 N HA -0.236 4.504 4.740 0.001 0.000 0.248 215 N C -1.120 174.281 175.510 -0.181 0.000 1.062 215 N CA 1.143 53.944 53.050 -0.415 0.000 0.704 215 N CB -1.037 37.214 38.487 -0.393 0.000 0.968 215 N HN 0.770 nan 8.380 nan 0.000 0.547 216 D N -1.620 118.734 120.400 -0.076 0.000 2.735 216 D HA -0.159 4.482 4.640 0.001 0.000 0.235 216 D C 0.925 177.213 176.300 -0.019 0.000 1.175 216 D CA 1.419 55.400 54.000 -0.032 0.000 0.683 216 D CB -1.290 39.478 40.800 -0.053 0.000 1.008 216 D HN 0.666 nan 8.370 nan 0.000 0.416 217 S N -2.721 112.987 115.700 0.014 0.000 2.556 217 S HA 0.230 4.700 4.470 0.001 0.000 0.216 217 S C 0.675 175.291 174.600 0.027 0.000 0.970 217 S CA -0.419 57.796 58.200 0.024 0.000 0.912 217 S CB 0.857 64.093 63.200 0.059 0.000 0.790 217 S HN 0.148 nan 8.310 nan 0.000 0.504 218 V N 3.931 123.860 119.914 0.024 0.000 2.383 218 V HA 0.427 4.548 4.120 0.001 0.000 0.275 218 V C 0.754 176.855 176.094 0.011 0.000 1.036 218 V CA -0.438 61.874 62.300 0.021 0.000 0.889 218 V CB 0.870 32.706 31.823 0.021 0.000 0.985 218 V HN 0.612 nan 8.190 nan 0.000 0.459 219 T N 2.362 116.922 114.554 0.010 0.000 2.847 219 T HA 0.362 4.712 4.350 0.001 0.000 0.279 219 T C 1.056 175.759 174.700 0.004 0.000 0.984 219 T CA -0.530 61.572 62.100 0.005 0.000 0.988 219 T CB 1.237 70.107 68.868 0.004 0.000 1.040 219 T HN 0.343 nan 8.240 nan 0.000 0.528 220 L N 0.459 121.683 121.223 0.001 0.000 2.043 220 L HA -0.077 4.263 4.340 0.001 0.000 0.212 220 L C 2.609 179.480 176.870 0.001 0.000 1.075 220 L CA 2.049 56.889 54.840 0.000 0.000 0.752 220 L CB -1.036 41.022 42.059 -0.002 0.000 0.891 220 L HN 0.926 nan 8.230 nan 0.000 0.432 221 E N -0.323 119.879 120.200 0.003 0.000 2.077 221 E HA -0.273 4.078 4.350 0.001 0.000 0.193 221 E C 2.004 178.608 176.600 0.006 0.000 0.989 221 E CA 1.933 58.336 56.400 0.004 0.000 0.800 221 E CB -0.179 29.524 29.700 0.005 0.000 0.746 221 E HN 0.765 nan 8.360 nan 0.000 0.452 222 Q N -0.053 119.752 119.800 0.009 0.000 2.123 222 Q HA -0.099 4.242 4.340 0.001 0.000 0.199 222 Q C 2.449 178.455 176.000 0.011 0.000 0.966 222 Q CA 1.195 57.005 55.803 0.012 0.000 0.845 222 Q CB -0.199 28.549 28.738 0.017 0.000 0.907 222 Q HN 0.174 nan 8.270 nan 0.000 0.439 223 R N 0.529 121.034 120.500 0.008 0.000 2.081 223 R HA -0.118 4.223 4.340 0.001 0.000 0.235 223 R C 1.943 178.242 176.300 -0.000 0.000 1.131 223 R CA 1.783 57.886 56.100 0.005 0.000 0.960 223 R CB -0.168 30.134 30.300 0.003 0.000 0.856 223 R HN 0.139 nan 8.270 nan 0.000 0.436 224 T N 0.867 115.420 114.554 -0.002 0.000 2.746 224 T HA -0.149 4.202 4.350 0.001 0.000 0.267 224 T C 1.763 176.460 174.700 -0.005 0.000 1.039 224 T CA 1.412 63.508 62.100 -0.006 0.000 1.142 224 T CB -0.260 68.606 68.868 -0.004 0.000 0.866 224 T HN 0.325 nan 8.240 nan 0.000 0.444 225 R N 0.555 121.055 120.500 0.001 0.000 2.081 225 R HA -0.122 4.218 4.340 0.001 0.000 0.235 225 R C 2.360 178.662 176.300 0.003 0.000 1.131 225 R CA 1.756 57.859 56.100 0.005 0.000 0.960 225 R CB -0.596 29.710 30.300 0.011 0.000 0.856 225 R HN 0.299 nan 8.270 nan 0.000 0.436 226 T N 1.723 116.279 114.554 0.005 0.000 2.746 226 T HA -0.099 4.252 4.350 0.001 0.000 0.267 226 T C 1.844 176.539 174.700 -0.008 0.000 1.039 226 T CA 1.355 63.458 62.100 0.005 0.000 1.142 226 T CB -0.121 68.753 68.868 0.010 0.000 0.866 226 T HN 0.186 nan 8.240 nan 0.000 0.444 227 L N 0.643 121.856 121.223 -0.016 0.000 2.083 227 L HA -0.098 4.242 4.340 0.001 0.000 0.209 227 L C 2.720 179.560 176.870 -0.051 0.000 1.083 227 L CA 1.399 56.219 54.840 -0.033 0.000 0.752 227 L CB -0.593 41.446 42.059 -0.034 0.000 0.899 227 L HN 0.345 nan 8.230 nan 0.000 0.433 228 E N -0.151 120.026 120.200 -0.038 0.000 2.077 228 E HA -0.266 4.084 4.350 0.001 0.000 0.193 228 E C 2.237 178.810 176.600 -0.045 0.000 0.989 228 E CA 1.202 57.575 56.400 -0.044 0.000 0.800 228 E CB -0.102 29.588 29.700 -0.017 0.000 0.746 228 E HN 0.572 nan 8.360 nan 0.000 0.452 229 Q N 0.427 120.214 119.800 -0.021 0.000 2.084 229 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 229 Q C 2.377 178.360 176.000 -0.028 0.000 0.978 229 Q CA 0.944 56.742 55.803 -0.008 0.000 0.844 229 Q CB -0.099 28.644 28.738 0.008 0.000 0.898 229 Q HN 0.307 nan 8.270 nan 0.000 0.426 230 L N -0.044 121.153 121.223 -0.042 0.000 2.083 230 L HA -0.144 4.197 4.340 0.001 0.000 0.209 230 L C 2.411 179.211 176.870 -0.117 0.000 1.083 230 L CA 1.130 55.935 54.840 -0.058 0.000 0.752 230 L CB -0.845 41.184 42.059 -0.051 0.000 0.899 230 L HN 0.351 nan 8.230 nan 0.000 0.433 231 G N -0.982 107.717 108.800 -0.169 0.000 2.440 231 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 231 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 231 G C 1.512 176.181 174.900 -0.385 0.000 1.154 231 G CA 0.262 45.165 45.100 -0.328 0.000 0.767 231 G HN 0.269 nan 8.290 nan 0.000 0.552 232 Q N -0.241 119.456 119.800 -0.171 0.000 2.124 232 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 232 Q C 2.546 178.584 176.000 0.065 0.000 0.977 232 Q CA 1.516 57.339 55.803 0.034 0.000 0.850 232 Q CB -0.356 28.442 28.738 0.099 0.000 0.901 232 Q HN 0.546 nan 8.270 nan 0.000 0.429 233 Q N 0.858 120.656 119.800 -0.004 0.000 2.119 233 Q HA -0.064 4.277 4.340 0.001 0.000 0.201 233 Q C 1.897 177.897 176.000 0.000 0.000 0.972 233 Q CA 1.319 57.129 55.803 0.011 0.000 0.847 233 Q CB -0.006 28.727 28.738 -0.008 0.000 0.903 233 Q HN 0.238 nan 8.270 nan 0.000 0.433 234 R N -1.204 119.252 120.500 -0.073 0.000 2.091 234 R HA -0.169 4.171 4.340 0.001 0.000 0.238 234 R C 1.916 178.238 176.300 0.037 0.000 1.136 234 R CA 1.464 57.516 56.100 -0.081 0.000 0.959 234 R CB -0.390 29.791 30.300 -0.198 0.000 0.856 234 R HN 0.385 nan 8.270 nan 0.000 0.437 235 W N 1.499 122.792 121.300 -0.012 0.000 2.355 235 W HA -0.085 4.575 4.660 0.001 0.000 0.309 235 W C 2.013 178.525 176.519 -0.011 0.000 1.206 235 W CA 0.728 58.067 57.345 -0.010 0.000 1.284 235 W CB -0.588 28.868 29.460 -0.006 0.000 1.145 235 W HN 0.098 nan 8.180 nan 0.000 0.502 236 K N -0.118 120.417 120.400 0.225 0.000 2.032 236 K HA -0.177 4.144 4.320 0.001 0.000 0.209 236 K C 1.460 178.105 176.600 0.075 0.000 1.048 236 K CA 1.751 58.110 56.287 0.119 0.000 0.927 236 K CB -0.404 32.148 32.500 0.086 0.000 0.712 236 K HN -0.027 nan 8.250 nan 0.000 0.441 237 D N 0.566 120.999 120.400 0.055 0.000 2.117 237 D HA -0.133 4.508 4.640 0.001 0.000 0.197 237 D C 1.813 178.134 176.300 0.035 0.000 0.987 237 D CA 1.244 55.255 54.000 0.018 0.000 0.829 237 D CB -0.192 40.597 40.800 -0.018 0.000 0.961 237 D HN 0.201 nan 8.370 nan 0.000 0.460 238 A N 1.159 124.021 122.820 0.070 0.000 1.933 238 A HA -0.198 4.122 4.320 0.001 0.000 0.218 238 A C 2.039 179.661 177.584 0.063 0.000 1.175 238 A CA 1.344 53.426 52.037 0.076 0.000 0.628 238 A CB -0.487 18.593 19.000 0.133 0.000 0.814 238 A HN 0.213 nan 8.150 nan 0.000 0.444 239 E N 0.184 120.425 120.200 0.067 0.000 2.153 239 E HA -0.139 4.211 4.350 0.001 0.000 0.194 239 E C 2.146 178.761 176.600 0.026 0.000 0.988 239 E CA 1.471 57.893 56.400 0.037 0.000 0.811 239 E CB -0.162 29.556 29.700 0.030 0.000 0.746 239 E HN 0.790 nan 8.360 nan 0.000 0.466 240 S N -1.211 114.506 115.700 0.027 0.000 2.517 240 S HA 0.212 4.683 4.470 0.001 0.000 0.214 240 S C 1.698 176.308 174.600 0.018 0.000 0.991 240 S CA 0.374 58.586 58.200 0.020 0.000 0.906 240 S CB 0.753 63.964 63.200 0.018 0.000 0.789 240 S HN 0.362 nan 8.310 nan 0.000 0.513 241 G N 1.207 110.018 108.800 0.019 0.000 2.205 241 G HA2 -0.243 3.718 3.960 0.001 0.000 0.261 241 G HA3 -0.243 3.718 3.960 0.001 0.000 0.261 241 G C 0.253 175.159 174.900 0.009 0.000 0.980 241 G CA 0.629 45.739 45.100 0.016 0.000 0.632 241 G HN 1.495 nan 8.290 nan 0.000 0.533 242 T N -1.097 113.458 114.554 0.002 0.000 2.893 242 T HA 0.732 5.083 4.350 0.001 0.000 0.293 242 T C -2.950 171.719 174.700 -0.051 0.000 1.027 242 T CA -1.313 60.779 62.100 -0.013 0.000 0.988 242 T CB 3.731 72.604 68.868 0.009 0.000 1.043 242 T HN 0.176 nan 8.240 nan 0.000 0.461 243 P HA 0.452 nan 4.420 nan 0.000 0.279 243 P C -0.410 176.706 177.300 -0.307 0.000 1.239 243 P CA -0.341 62.643 63.100 -0.193 0.000 0.789 243 P CB 0.833 32.390 31.700 -0.238 0.000 0.933 244 A N 3.329 126.009 122.820 -0.234 0.000 2.286 244 A HA 0.498 4.819 4.320 0.001 0.000 0.286 244 A C -0.732 176.645 177.584 -0.345 0.000 1.097 244 A CA -0.284 51.637 52.037 -0.193 0.000 0.821 244 A CB 0.003 18.973 19.000 -0.051 0.000 1.076 244 A HN 0.495 nan 8.150 nan 0.000 0.490 245 Y N 0.273 120.590 120.300 0.028 0.000 2.419 245 Y HA 0.355 4.905 4.550 0.001 0.000 0.328 245 Y C 1.004 176.937 175.900 0.055 0.000 1.162 245 Y CA -0.221 57.896 58.100 0.028 0.000 1.174 245 Y CB 1.178 39.630 38.460 -0.014 0.000 1.228 245 Y HN 0.721 nan 8.280 nan 0.000 0.473 246 Q N 2.688 122.639 119.800 0.253 0.000 2.443 246 Q HA 0.209 4.550 4.340 0.001 0.000 0.232 246 Q C -2.273 173.864 176.000 0.228 0.000 1.026 246 Q CA -1.843 54.105 55.803 0.241 0.000 0.924 246 Q CB -0.189 28.765 28.738 0.359 0.000 1.256 246 Q HN 0.341 nan 8.270 nan 0.000 0.519 247 P HA 0.028 nan 4.420 nan 0.000 0.268 247 P C -2.430 174.998 177.300 0.215 0.000 1.208 247 P CA -0.824 62.372 63.100 0.160 0.000 0.777 247 P CB -0.259 31.512 31.700 0.119 0.000 0.875 248 P HA -0.082 nan 4.420 nan 0.000 0.263 248 P C -0.715 176.739 177.300 0.256 0.000 1.175 248 P CA 0.781 63.968 63.100 0.145 0.000 0.761 248 P CB 0.001 31.749 31.700 0.080 0.000 0.794 249 Y N 2.161 122.433 120.300 -0.048 0.000 2.309 249 Y HA 0.123 4.674 4.550 0.001 0.000 0.327 249 Y C 1.368 177.259 175.900 -0.015 0.000 1.172 249 Y CA -0.658 57.410 58.100 -0.054 0.000 1.280 249 Y CB -0.385 37.984 38.460 -0.153 0.000 1.234 249 Y HN 0.525 nan 8.280 nan 0.000 0.512 250 N N 0.762 119.516 118.700 0.089 0.000 2.740 250 N HA -0.208 4.532 4.740 0.001 0.000 0.248 250 N C -1.347 174.293 175.510 0.217 0.000 1.062 250 N CA 0.619 53.756 53.050 0.145 0.000 0.704 250 N CB -0.700 37.904 38.487 0.194 0.000 0.968 250 N HN 0.555 nan 8.380 nan 0.000 0.547 251 E N 0.791 121.082 120.200 0.151 0.000 2.133 251 E HA 0.307 4.658 4.350 0.001 0.000 0.274 251 E C -0.087 176.564 176.600 0.084 0.000 0.930 251 E CA -0.611 55.882 56.400 0.156 0.000 0.770 251 E CB 1.478 31.238 29.700 0.101 0.000 1.104 251 E HN 0.211 nan 8.360 nan 0.000 0.403 252 L N 3.299 124.545 121.223 0.039 0.000 2.305 252 L HA 0.237 4.577 4.340 0.001 0.000 0.281 252 L C 1.139 177.983 176.870 -0.043 0.000 1.085 252 L CA -0.009 54.797 54.840 -0.057 0.000 0.813 252 L CB 0.616 42.555 42.059 -0.200 0.000 1.157 252 L HN 0.457 nan 8.230 nan 0.000 0.436 253 K N 1.710 122.088 120.400 -0.037 0.000 2.380 253 K HA 0.338 4.659 4.320 0.001 0.000 0.198 253 K C 0.405 176.986 176.600 -0.033 0.000 1.070 253 K CA 0.165 56.437 56.287 -0.025 0.000 1.040 253 K CB 1.046 33.539 32.500 -0.011 0.000 0.903 253 K HN 0.847 nan 8.250 nan 0.000 0.549 254 G N -0.138 108.634 108.800 -0.047 0.000 2.770 254 G HA2 0.200 4.161 3.960 0.001 0.000 0.686 254 G HA3 0.200 4.161 3.960 0.001 0.000 0.686 254 G C 0.369 175.246 174.900 -0.038 0.000 1.180 254 G CA -0.418 44.655 45.100 -0.045 0.000 0.767 254 G HN 0.334 nan 8.290 nan 0.000 0.646 255 G N -0.002 108.774 108.800 -0.040 0.000 2.176 255 G HA2 -0.092 3.868 3.960 0.001 0.000 0.253 255 G HA3 -0.092 3.868 3.960 0.001 0.000 0.253 255 G C 0.270 175.145 174.900 -0.043 0.000 0.979 255 G CA 1.239 46.319 45.100 -0.033 0.000 0.641 255 G HN 1.323 nan 8.290 nan 0.000 0.530 256 E N 0.700 120.861 120.200 -0.066 0.000 2.366 256 E HA 0.628 4.979 4.350 0.001 0.000 0.266 256 E C 0.947 177.477 176.600 -0.116 0.000 1.051 256 E CA 0.429 56.769 56.400 -0.101 0.000 0.884 256 E CB 0.929 30.550 29.700 -0.131 0.000 1.006 256 E HN 0.806 nan 8.360 nan 0.000 0.417 257 A N 2.105 124.835 122.820 -0.149 0.000 2.448 257 A HA -0.049 4.271 4.320 0.001 0.000 0.239 257 A C 1.156 178.644 177.584 -0.159 0.000 1.080 257 A CA -0.176 51.800 52.037 -0.102 0.000 0.779 257 A CB 0.348 19.350 19.000 0.003 0.000 1.026 257 A HN 0.711 nan 8.150 nan 0.000 0.499 258 Q N 0.627 120.397 119.800 -0.050 0.000 2.112 258 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 258 Q C 1.399 177.351 176.000 -0.080 0.000 0.987 258 Q CA 3.020 58.797 55.803 -0.043 0.000 0.858 258 Q CB -0.673 28.071 28.738 0.011 0.000 0.905 258 Q HN 0.925 nan 8.270 nan 0.000 0.420 259 F N -1.473 118.351 119.950 -0.209 0.000 2.333 259 F HA -0.031 4.496 4.527 0.001 0.000 0.300 259 F C 1.308 176.920 175.800 -0.314 0.000 1.083 259 F CA 0.807 58.576 58.000 -0.384 0.000 1.395 259 F CB -0.369 38.152 39.000 -0.799 0.000 1.056 259 F HN 0.056 nan 8.300 nan 0.000 0.529 260 L N 0.038 120.720 121.223 -0.902 0.000 2.131 260 L HA -0.072 4.268 4.340 0.001 0.000 0.206 260 L C 2.497 179.303 176.870 -0.106 0.000 1.087 260 L CA 0.438 54.972 54.840 -0.511 0.000 0.767 260 L CB -0.552 41.167 42.059 -0.567 0.000 0.917 260 L HN 0.092 nan 8.230 nan 0.000 0.441 261 V N -0.206 119.634 119.914 -0.123 0.000 2.427 261 V HA -0.266 3.855 4.120 0.001 0.000 0.248 261 V C 2.058 178.203 176.094 0.086 0.000 1.051 261 V CA 1.722 64.015 62.300 -0.013 0.000 1.048 261 V CB -0.498 31.297 31.823 -0.046 0.000 0.666 261 V HN 0.408 nan 8.190 nan 0.000 0.456 262 D N -0.759 119.651 120.400 0.016 0.000 2.097 262 D HA -0.177 4.464 4.640 0.001 0.000 0.195 262 D C 2.083 178.476 176.300 0.154 0.000 0.989 262 D CA 1.459 55.479 54.000 0.033 0.000 0.827 262 D CB -0.339 40.411 40.800 -0.083 0.000 0.966 262 D HN 0.458 nan 8.370 nan 0.000 0.456 263 Y N 0.678 121.083 120.300 0.175 0.000 2.165 263 Y HA -0.199 4.352 4.550 0.001 0.000 0.286 263 Y C 2.483 178.627 175.900 0.407 0.000 1.155 263 Y CA 1.028 59.329 58.100 0.335 0.000 1.164 263 Y CB -0.858 37.803 38.460 0.334 0.000 0.978 263 Y HN 0.270 nan 8.280 nan 0.000 0.513 264 H N 0.373 119.665 119.070 0.370 0.000 2.321 264 H HA -0.145 4.411 4.556 0.001 0.000 0.300 264 H C 1.170 176.638 175.328 0.233 0.000 1.087 264 H CA 1.907 58.116 56.048 0.269 0.000 1.319 264 H CB -0.183 29.666 29.762 0.145 0.000 1.379 264 H HN 0.257 nan 8.280 nan 0.000 0.501 265 D N -0.387 120.233 120.400 0.366 0.000 2.263 265 D HA -0.148 4.493 4.640 0.001 0.000 0.208 265 D C 1.843 178.245 176.300 0.171 0.000 0.971 265 D CA 0.854 55.007 54.000 0.253 0.000 0.867 265 D CB -0.385 40.551 40.800 0.226 0.000 0.929 265 D HN 0.489 nan 8.370 nan 0.000 0.492 266 Y N -0.454 119.903 120.300 0.096 0.000 2.239 266 Y HA -0.093 4.458 4.550 0.001 0.000 0.293 266 Y C 1.743 177.658 175.900 0.023 0.000 1.126 266 Y CA 1.054 59.173 58.100 0.032 0.000 1.128 266 Y CB -0.439 38.007 38.460 -0.024 0.000 1.066 266 Y HN -0.165 nan 8.280 nan 0.000 0.516 267 Y N -0.751 119.651 120.300 0.170 0.000 2.439 267 Y HA -0.043 4.507 4.550 0.001 0.000 0.292 267 Y C 1.399 177.325 175.900 0.043 0.000 1.130 267 Y CA 0.834 58.973 58.100 0.065 0.000 1.254 267 Y CB 0.016 38.603 38.460 0.212 0.000 1.000 267 Y HN 0.139 nan 8.280 nan 0.000 0.554 268 M N 0.192 119.804 119.600 0.020 0.000 2.692 268 M HA 0.235 4.715 4.480 0.001 0.000 0.372 268 M C 0.075 176.227 176.300 -0.246 0.000 1.192 268 M CA 0.138 55.354 55.300 -0.140 0.000 0.928 268 M CB -0.489 31.874 32.600 -0.396 0.000 1.366 268 M HN 0.127 nan 8.290 nan 0.000 0.517 269 T N -4.086 110.394 114.554 -0.124 0.000 2.812 269 T HA 0.558 4.908 4.350 0.001 0.000 0.294 269 T C -2.588 172.083 174.700 -0.049 0.000 1.159 269 T CA -1.305 60.739 62.100 -0.095 0.000 1.008 269 T CB 2.402 71.251 68.868 -0.032 0.000 1.289 269 T HN -0.229 nan 8.240 nan 0.000 0.514 270 P HA 0.003 nan 4.420 nan 0.000 0.223 270 P C 1.549 178.845 177.300 -0.007 0.000 1.144 270 P CA 0.557 63.652 63.100 -0.009 0.000 0.783 270 P CB 0.046 31.741 31.700 -0.009 0.000 0.771 271 R N -0.247 120.240 120.500 -0.021 0.000 2.094 271 R HA -0.099 4.242 4.340 0.001 0.000 0.239 271 R C 1.561 177.773 176.300 -0.147 0.000 1.137 271 R CA 2.143 58.232 56.100 -0.018 0.000 0.943 271 R CB -0.770 29.552 30.300 0.036 0.000 0.850 271 R HN 0.230 nan 8.270 nan 0.000 0.433 272 G N -1.516 107.027 108.800 -0.429 0.000 4.213 272 G HA2 -0.002 3.959 3.960 0.001 0.000 0.274 272 G HA3 -0.002 3.959 3.960 0.001 0.000 0.274 272 G C -0.802 173.832 174.900 -0.443 0.000 1.033 272 G CA -0.510 44.108 45.100 -0.803 0.000 0.822 272 G HN 0.295 nan 8.290 nan 0.000 0.432 273 Y N 2.334 122.465 120.300 -0.281 0.000 2.511 273 Y HA 0.482 5.032 4.550 0.001 0.000 0.332 273 Y C -0.300 175.563 175.900 -0.062 0.000 1.177 273 Y CA -0.022 58.000 58.100 -0.129 0.000 1.422 273 Y CB 0.388 38.775 38.460 -0.122 0.000 1.271 273 Y HN 0.196 nan 8.280 nan 0.000 0.550 274 H N 8.387 126.889 119.070 -0.947 0.000 3.017 274 H HA 0.214 4.771 4.556 0.001 0.000 0.340 274 H C -2.250 172.508 175.328 -0.949 0.000 1.014 274 H CA -2.004 53.587 56.048 -0.763 0.000 1.341 274 H CB 2.658 32.191 29.762 -0.382 0.000 1.739 274 H HN 0.476 nan 8.280 nan 0.000 0.506 275 P HA -0.160 nan 4.420 nan 0.000 0.218 275 P C 0.892 178.059 177.300 -0.222 0.000 1.146 275 P CA 1.119 63.937 63.100 -0.469 0.000 0.820 275 P CB 0.361 31.888 31.700 -0.289 0.000 0.778 276 R N -0.640 119.854 120.500 -0.010 0.000 2.276 276 R HA 0.280 4.620 4.340 0.001 0.000 0.196 276 R C 1.073 177.261 176.300 -0.186 0.000 0.961 276 R CA -0.041 56.016 56.100 -0.072 0.000 1.024 276 R CB -0.018 30.266 30.300 -0.026 0.000 0.940 276 R HN 0.126 nan 8.270 nan 0.000 0.480 277 A N 0.816 123.518 122.820 -0.197 0.000 2.401 277 A HA 0.158 4.478 4.320 0.001 0.000 0.259 277 A C 1.507 178.851 177.584 -0.399 0.000 1.103 277 A CA -0.345 51.523 52.037 -0.282 0.000 0.789 277 A CB 0.788 19.678 19.000 -0.185 0.000 1.035 277 A HN -0.016 nan 8.150 nan 0.000 0.491 278 V N 2.722 122.287 119.914 -0.581 0.000 2.287 278 V HA -0.235 3.886 4.120 0.001 0.000 0.248 278 V C 2.032 177.713 176.094 -0.688 0.000 1.053 278 V CA 2.416 64.213 62.300 -0.837 0.000 1.027 278 V CB -0.749 30.201 31.823 -1.454 0.000 0.646 278 V HN 0.905 nan 8.190 nan 0.000 0.447 279 N N -0.095 118.248 118.700 -0.594 0.000 2.453 279 N HA -0.060 4.680 4.740 0.001 0.000 0.183 279 N C 1.134 176.434 175.510 -0.350 0.000 1.041 279 N CA 0.718 53.427 53.050 -0.569 0.000 0.900 279 N CB -0.170 37.521 38.487 -1.327 0.000 0.961 279 N HN 0.319 nan 8.380 nan 0.000 0.443 280 S N -0.010 115.552 115.700 -0.230 0.000 3.965 280 S HA 0.392 4.862 4.470 0.001 0.000 0.195 280 S C 1.147 175.762 174.600 0.025 0.000 1.449 280 S CA -0.012 58.176 58.200 -0.019 0.000 0.965 280 S CB -0.239 62.855 63.200 -0.176 0.000 1.459 280 S HN 0.535 nan 8.310 nan 0.000 0.476 281 G N 2.106 110.926 108.800 0.033 0.000 2.179 281 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 281 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 281 G C 0.129 174.994 174.900 -0.057 0.000 0.977 281 G CA 0.271 45.394 45.100 0.038 0.000 0.641 281 G HN 0.594 nan 8.290 nan 0.000 0.533 282 N N -0.059 118.525 118.700 -0.194 0.000 3.117 282 N HA 0.883 5.624 4.740 0.001 0.000 0.332 282 N C 0.132 175.341 175.510 -0.502 0.000 1.385 282 N CA 0.123 52.980 53.050 -0.322 0.000 0.683 282 N CB 0.863 39.104 38.487 -0.410 0.000 1.272 282 N HN 1.239 nan 8.380 nan 0.000 0.522 283 A N -1.200 121.191 122.820 -0.715 0.000 2.522 283 A HA 0.403 4.724 4.320 0.001 0.000 0.294 283 A C -2.073 175.149 177.584 -0.604 0.000 1.001 283 A CA -0.885 50.563 52.037 -0.981 0.000 0.642 283 A CB -0.226 18.546 19.000 -0.380 0.000 1.326 283 A HN 0.531 nan 8.150 nan 0.000 0.435 284 W N 0.832 121.940 121.300 -0.320 0.000 2.141 284 W HA 0.507 5.168 4.660 0.001 0.000 0.354 284 W C 1.321 177.938 176.519 0.164 0.000 1.297 284 W CA 0.601 57.933 57.345 -0.021 0.000 1.380 284 W CB 0.690 30.146 29.460 -0.007 0.000 1.168 284 W HN 0.874 nan 8.180 nan 0.000 0.639 285 T N -0.932 113.840 114.554 0.364 0.000 2.900 285 T HA 0.028 4.378 4.350 0.001 0.000 0.307 285 T C 0.861 175.603 174.700 0.070 0.000 1.065 285 T CA -0.298 61.781 62.100 -0.034 0.000 1.105 285 T CB 0.673 69.446 68.868 -0.157 0.000 0.979 285 T HN 0.496 nan 8.240 nan 0.000 0.544 286 M N 1.460 121.055 119.600 -0.009 0.000 2.213 286 M HA -0.076 4.405 4.480 0.001 0.000 0.263 286 M C 2.274 178.594 176.300 0.032 0.000 1.062 286 M CA 1.849 57.176 55.300 0.046 0.000 1.105 286 M CB -0.645 31.965 32.600 0.018 0.000 1.385 286 M HN 0.961 nan 8.290 nan 0.000 0.417 287 T N -4.118 110.430 114.554 -0.010 0.000 3.144 287 T HA 0.076 4.427 4.350 0.001 0.000 0.249 287 T C 1.369 176.070 174.700 0.002 0.000 1.089 287 T CA 0.491 62.581 62.100 -0.016 0.000 0.989 287 T CB -0.378 68.459 68.868 -0.051 0.000 0.992 287 T HN 0.160 nan 8.240 nan 0.000 0.540 288 T N 3.239 117.814 114.554 0.035 0.000 2.699 288 T HA -0.043 4.307 4.350 0.001 0.000 0.268 288 T C -0.666 174.098 174.700 0.106 0.000 1.036 288 T CA 1.490 63.620 62.100 0.050 0.000 1.147 288 T CB -1.243 67.649 68.868 0.039 0.000 0.862 288 T HN 0.412 nan 8.240 nan 0.000 0.446 289 P HA -0.002 nan 4.420 nan 0.000 0.221 289 P C 1.403 178.763 177.300 0.099 0.000 1.145 289 P CA 0.732 63.892 63.100 0.101 0.000 0.795 289 P CB -0.249 31.477 31.700 0.043 0.000 0.775 290 L N -0.467 120.778 121.223 0.038 0.000 2.051 290 L HA -0.265 4.076 4.340 0.001 0.000 0.214 290 L C 2.559 179.412 176.870 -0.029 0.000 1.076 290 L CA 2.279 57.114 54.840 -0.008 0.000 0.758 290 L CB -1.218 40.817 42.059 -0.041 0.000 0.890 290 L HN 0.176 nan 8.230 nan 0.000 0.433 291 S N -0.593 115.074 115.700 -0.055 0.000 2.357 291 S HA -0.122 4.348 4.470 0.001 0.000 0.221 291 S C 1.871 176.345 174.600 -0.209 0.000 1.031 291 S CA 0.726 58.820 58.200 -0.177 0.000 0.982 291 S CB -0.920 62.095 63.200 -0.308 0.000 0.853 291 S HN 0.260 nan 8.310 nan 0.000 0.458 292 F N 1.983 121.861 119.950 -0.119 0.000 2.161 292 F HA 0.117 4.645 4.527 0.002 0.000 0.300 292 F C 2.545 178.281 175.800 -0.108 0.000 1.089 292 F CA 1.180 59.096 58.000 -0.139 0.000 1.282 292 F CB -0.609 38.276 39.000 -0.192 0.000 1.010 292 F HN 0.159 nan 8.300 nan 0.000 0.485 293 M N -0.907 118.747 119.600 0.091 0.000 2.562 293 M HA -0.099 4.382 4.480 0.001 0.000 0.257 293 M C 1.083 177.381 176.300 -0.004 0.000 1.099 293 M CA 0.990 56.310 55.300 0.033 0.000 1.099 293 M CB -0.270 32.343 32.600 0.021 0.000 1.427 293 M HN 0.073 nan 8.290 nan 0.000 0.489 294 N N -0.462 118.221 118.700 -0.028 0.000 2.166 294 N HA 0.171 4.912 4.740 0.001 0.000 0.213 294 N C -0.651 174.824 175.510 -0.059 0.000 1.222 294 N CA 0.158 53.182 53.050 -0.044 0.000 0.900 294 N CB 0.723 39.179 38.487 -0.052 0.000 1.055 294 N HN 0.026 nan 8.380 nan 0.000 0.515 295 M N 1.885 121.435 119.600 -0.082 0.000 1.980 295 M HA 0.429 4.910 4.480 0.001 0.000 0.282 295 M C -2.657 173.592 176.300 -0.086 0.000 0.878 295 M CA -2.374 52.871 55.300 -0.092 0.000 0.900 295 M CB 1.716 34.234 32.600 -0.136 0.000 1.577 295 M HN -0.105 nan 8.290 nan 0.000 0.396 296 P HA 0.288 nan 4.420 nan 0.000 0.272 296 P C -0.542 176.731 177.300 -0.046 0.000 1.223 296 P CA -0.209 62.864 63.100 -0.044 0.000 0.784 296 P CB 0.680 32.358 31.700 -0.037 0.000 0.923 297 I N -1.648 118.899 120.570 -0.038 0.000 3.205 297 I HA 0.395 4.566 4.170 0.001 0.000 0.310 297 I C 0.923 177.027 176.117 -0.022 0.000 1.089 297 I CA -1.223 60.063 61.300 -0.024 0.000 1.023 297 I CB 0.784 38.766 38.000 -0.029 0.000 1.269 297 I HN 0.271 nan 8.210 nan 0.000 0.512 298 L N -0.881 120.341 121.223 -0.001 0.000 4.759 298 L HA -0.248 4.093 4.340 0.001 0.000 0.419 298 L C 1.433 178.265 176.870 -0.062 0.000 1.093 298 L CA 0.636 55.472 54.840 -0.007 0.000 1.037 298 L CB -2.550 39.505 42.059 -0.006 0.000 2.095 298 L HN 0.971 nan 8.230 nan 0.000 0.739 299 T N -1.322 113.153 114.554 -0.131 0.000 2.720 299 T HA -0.183 4.168 4.350 0.001 0.000 0.268 299 T C 1.001 175.401 174.700 -0.500 0.000 1.037 299 T CA 2.224 64.103 62.100 -0.369 0.000 1.144 299 T CB -0.260 68.250 68.868 -0.597 0.000 0.864 299 T HN 0.441 nan 8.240 nan 0.000 0.444 300 Y N 0.224 120.521 120.300 -0.006 0.000 2.683 300 Y HA 0.471 5.022 4.550 0.001 0.000 0.297 300 Y C 1.481 177.377 175.900 -0.007 0.000 1.147 300 Y CA -1.011 57.086 58.100 -0.006 0.000 1.274 300 Y CB -0.684 37.773 38.460 -0.005 0.000 1.143 300 Y HN 0.162 nan 8.280 nan 0.000 0.527 301 I N 0.295 120.899 120.570 0.056 0.000 2.335 301 I HA -0.355 3.815 4.170 0.001 0.000 0.251 301 I C 1.725 177.861 176.117 0.033 0.000 1.129 301 I CA 1.648 62.972 61.300 0.040 0.000 1.402 301 I CB 0.108 38.114 38.000 0.010 0.000 1.069 301 I HN 0.224 nan 8.210 nan 0.000 0.424 302 K N 0.402 120.817 120.400 0.025 0.000 2.439 302 K HA -0.114 4.207 4.320 0.001 0.000 0.197 302 K C 1.245 177.864 176.600 0.033 0.000 1.041 302 K CA 0.800 57.096 56.287 0.014 0.000 0.970 302 K CB -0.023 32.478 32.500 0.002 0.000 0.773 302 K HN 0.472 nan 8.250 nan 0.000 0.479 303 E N 0.446 120.685 120.200 0.066 0.000 2.445 303 E HA 0.039 4.390 4.350 0.001 0.000 0.189 303 E C 1.225 177.847 176.600 0.037 0.000 1.069 303 E CA -0.039 56.396 56.400 0.057 0.000 0.871 303 E CB 0.165 29.916 29.700 0.084 0.000 0.991 303 E HN 0.291 nan 8.360 nan 0.000 0.481 304 I N 0.243 120.832 120.570 0.033 0.000 2.406 304 I HA -0.114 4.056 4.170 0.001 0.000 0.249 304 I C 1.545 177.669 176.117 0.012 0.000 1.122 304 I CA 0.137 61.451 61.300 0.023 0.000 1.431 304 I CB 0.151 38.166 38.000 0.026 0.000 1.087 304 I HN -0.046 nan 8.210 nan 0.000 0.424 305 S N 1.064 116.769 115.700 0.008 0.000 2.566 305 S HA 0.040 4.510 4.470 0.001 0.000 0.280 305 S C -1.457 173.144 174.600 0.002 0.000 1.343 305 S CA -0.962 57.238 58.200 0.000 0.000 1.036 305 S CB 0.713 63.911 63.200 -0.003 0.000 0.866 305 S HN -0.026 nan 8.310 nan 0.000 0.526 306 P HA 0.060 nan 4.420 nan 0.000 0.239 306 P C -0.205 177.084 177.300 -0.019 0.000 1.184 306 P CA 0.484 63.580 63.100 -0.006 0.000 0.760 306 P CB 0.095 31.794 31.700 -0.001 0.000 0.884 307 R N 1.371 121.859 120.500 -0.019 0.000 2.643 307 R HA 0.173 4.514 4.340 0.001 0.000 0.270 307 R C -2.054 174.212 176.300 -0.058 0.000 1.061 307 R CA -1.425 54.649 56.100 -0.043 0.000 1.107 307 R CB -0.434 29.857 30.300 -0.014 0.000 0.999 307 R HN 0.132 nan 8.270 nan 0.000 0.460 308 P HA 0.188 nan 4.420 nan 0.000 0.282 308 P C -0.701 176.662 177.300 0.105 0.000 1.249 308 P CA 0.008 63.046 63.100 -0.103 0.000 0.806 308 P CB 1.012 32.414 31.700 -0.495 0.000 0.984 309 I N 2.811 123.457 120.570 0.126 0.000 2.498 309 I HA 0.353 4.523 4.170 0.001 0.000 0.290 309 I C -0.426 175.683 176.117 -0.012 0.000 1.032 309 I CA -1.057 60.294 61.300 0.086 0.000 1.073 309 I CB 2.227 40.260 38.000 0.056 0.000 1.251 309 I HN 0.172 nan 8.210 nan 0.000 0.426 310 L N 7.854 128.918 121.223 -0.266 0.000 2.377 310 L HA 0.549 4.890 4.340 0.001 0.000 0.270 310 L C -1.521 175.197 176.870 -0.254 0.000 0.991 310 L CA -0.265 54.333 54.840 -0.404 0.000 0.851 310 L CB 1.179 42.607 42.059 -1.050 0.000 1.218 310 L HN 0.394 nan 8.230 nan 0.000 0.420 311 L N 6.295 127.456 121.223 -0.104 0.000 2.264 311 L HA 0.540 4.881 4.340 0.001 0.000 0.289 311 L C -0.220 176.613 176.870 -0.062 0.000 1.044 311 L CA 0.074 54.888 54.840 -0.042 0.000 0.807 311 L CB 1.215 43.303 42.059 0.048 0.000 1.192 311 L HN 0.472 nan 8.230 nan 0.000 0.425 312 I N 2.536 123.068 120.570 -0.062 0.000 2.441 312 I HA 0.476 4.646 4.170 0.001 0.000 0.295 312 I C -0.659 175.439 176.117 -0.032 0.000 0.994 312 I CA -0.599 60.661 61.300 -0.067 0.000 1.144 312 I CB 1.593 39.528 38.000 -0.108 0.000 1.314 312 I HN 0.620 nan 8.210 nan 0.000 0.445 313 H N 2.307 121.333 119.070 -0.073 0.000 3.085 313 H HA 0.427 4.983 4.556 0.001 0.000 0.356 313 H C -0.154 175.135 175.328 -0.065 0.000 1.178 313 H CA -0.556 55.455 56.048 -0.062 0.000 1.214 313 H CB 1.925 31.655 29.762 -0.053 0.000 1.881 313 H HN 0.739 nan 8.280 nan 0.000 0.538 314 G N 1.697 110.579 108.800 0.136 0.000 2.406 314 G HA2 -0.004 3.956 3.960 0.001 0.000 0.251 314 G HA3 -0.004 3.956 3.960 0.001 0.000 0.251 314 G C 0.756 175.717 174.900 0.102 0.000 1.271 314 G CA -0.149 45.001 45.100 0.084 0.000 0.859 314 G HN 0.856 nan 8.290 nan 0.000 0.540 315 E N 1.401 121.621 120.200 0.035 0.000 2.085 315 E HA -0.165 4.185 4.350 0.001 0.000 0.194 315 E C 1.554 178.158 176.600 0.007 0.000 0.994 315 E CA 0.788 57.192 56.400 0.006 0.000 0.801 315 E CB 0.102 29.798 29.700 -0.005 0.000 0.743 315 E HN 0.381 nan 8.360 nan 0.000 0.453 316 R N 0.010 120.525 120.500 0.025 0.000 2.334 316 R HA 0.263 4.603 4.340 0.001 0.000 0.220 316 R C 0.174 176.508 176.300 0.057 0.000 0.917 316 R CA 0.371 56.488 56.100 0.028 0.000 1.073 316 R CB -0.085 30.232 30.300 0.028 0.000 1.056 316 R HN 0.040 nan 8.270 nan 0.000 0.506 317 A N 2.743 125.613 122.820 0.083 0.000 2.488 317 A HA 0.046 4.366 4.320 0.001 0.000 0.249 317 A C 1.299 178.890 177.584 0.012 0.000 1.083 317 A CA -0.272 51.842 52.037 0.130 0.000 0.768 317 A CB 0.026 19.187 19.000 0.268 0.000 1.017 317 A HN 0.465 nan 8.150 nan 0.000 0.496 318 H N 1.815 120.863 119.070 -0.037 0.000 2.489 318 H HA -0.092 4.465 4.556 0.001 0.000 0.293 318 H C 1.234 176.478 175.328 -0.139 0.000 1.066 318 H CA 1.676 57.609 56.048 -0.192 0.000 1.305 318 H CB -0.401 29.031 29.762 -0.550 0.000 1.386 318 H HN 0.614 nan 8.280 nan 0.000 0.551 319 S N 0.257 115.479 115.700 -0.796 0.000 2.556 319 S HA 0.097 4.568 4.470 0.001 0.000 0.216 319 S C 1.944 176.227 174.600 -0.528 0.000 0.970 319 S CA -0.231 57.624 58.200 -0.575 0.000 0.912 319 S CB 0.132 63.186 63.200 -0.243 0.000 0.790 319 S HN 0.327 nan 8.310 nan 0.000 0.504 320 R N 1.182 121.325 120.500 -0.595 0.000 2.139 320 R HA -0.210 4.131 4.340 0.001 0.000 0.243 320 R C 2.121 178.055 176.300 -0.610 0.000 1.145 320 R CA 2.009 57.496 56.100 -1.022 0.000 0.976 320 R CB -0.608 29.410 30.300 -0.470 0.000 0.866 320 R HN 0.781 nan 8.270 nan 0.000 0.449 321 Y N -1.717 118.295 120.300 -0.480 0.000 2.333 321 Y HA -0.136 4.414 4.550 0.001 0.000 0.290 321 Y C 1.477 177.198 175.900 -0.299 0.000 1.144 321 Y CA 0.706 58.578 58.100 -0.381 0.000 1.228 321 Y CB -0.784 37.429 38.460 -0.413 0.000 0.985 321 Y HN -0.106 nan 8.280 nan 0.000 0.542 322 F N 1.051 120.535 119.950 -0.776 0.000 2.126 322 F HA -0.185 4.342 4.527 0.001 0.000 0.299 322 F C 2.607 178.304 175.800 -0.172 0.000 1.096 322 F CA 1.743 59.448 58.000 -0.491 0.000 1.255 322 F CB -0.984 37.730 39.000 -0.476 0.000 0.997 322 F HN 0.088 nan 8.300 nan 0.000 0.479 323 S N -0.623 115.103 115.700 0.044 0.000 2.402 323 S HA -0.143 4.327 4.470 0.001 0.000 0.229 323 S C 1.842 176.488 174.600 0.077 0.000 1.021 323 S CA 1.044 59.303 58.200 0.099 0.000 0.974 323 S CB -0.322 62.969 63.200 0.151 0.000 0.800 323 S HN 0.456 nan 8.310 nan 0.000 0.484 324 E N 0.655 120.860 120.200 0.009 0.000 2.106 324 E HA -0.081 4.270 4.350 0.001 0.000 0.192 324 E C 1.974 178.644 176.600 0.117 0.000 0.984 324 E CA 1.297 57.731 56.400 0.056 0.000 0.806 324 E CB -0.223 29.478 29.700 0.002 0.000 0.750 324 E HN 0.364 nan 8.360 nan 0.000 0.458 325 T N 0.846 115.455 114.554 0.092 0.000 2.770 325 T HA -0.096 4.255 4.350 0.001 0.000 0.263 325 T C 2.031 176.787 174.700 0.092 0.000 1.039 325 T CA 1.170 63.326 62.100 0.094 0.000 1.142 325 T CB -0.180 68.755 68.868 0.112 0.000 0.868 325 T HN 0.235 nan 8.240 nan 0.000 0.435 326 A N 0.543 123.428 122.820 0.108 0.000 1.902 326 A HA -0.102 4.219 4.320 0.001 0.000 0.217 326 A C 2.097 179.741 177.584 0.100 0.000 1.181 326 A CA 1.601 53.694 52.037 0.093 0.000 0.623 326 A CB -1.048 18.014 19.000 0.102 0.000 0.818 326 A HN 0.600 nan 8.150 nan 0.000 0.443 327 Y N 0.705 121.014 120.300 0.016 0.000 2.181 327 Y HA -0.117 4.433 4.550 0.001 0.000 0.288 327 Y C 2.600 178.503 175.900 0.005 0.000 1.146 327 Y CA 1.342 59.446 58.100 0.007 0.000 1.164 327 Y CB -0.525 37.937 38.460 0.002 0.000 0.982 327 Y HN 0.298 nan 8.280 nan 0.000 0.515 328 A N 0.296 123.121 122.820 0.009 0.000 1.930 328 A HA -0.051 4.270 4.320 0.001 0.000 0.217 328 A C 2.367 179.884 177.584 -0.110 0.000 1.175 328 A CA 1.675 53.663 52.037 -0.082 0.000 0.627 328 A CB -1.368 17.646 19.000 0.024 0.000 0.815 328 A HN 0.597 nan 8.150 nan 0.000 0.443 329 A N -0.321 122.463 122.820 -0.059 0.000 2.014 329 A HA 0.482 4.802 4.320 0.001 0.000 0.218 329 A C 1.597 179.136 177.584 -0.076 0.000 1.163 329 A CA 1.052 53.057 52.037 -0.054 0.000 0.652 329 A CB -0.827 18.160 19.000 -0.022 0.000 0.808 329 A HN 0.945 nan 8.150 nan 0.000 0.449 330 A N -0.633 122.126 122.820 -0.102 0.000 2.310 330 A HA 0.647 4.967 4.320 0.001 0.000 0.260 330 A C 0.461 177.963 177.584 -0.137 0.000 1.112 330 A CA 0.233 52.211 52.037 -0.098 0.000 0.804 330 A CB 0.012 18.965 19.000 -0.079 0.000 1.081 330 A HN 1.335 nan 8.150 nan 0.000 0.499 331 A N -0.284 122.481 122.820 -0.091 0.000 2.354 331 A HA 0.659 4.979 4.320 0.001 0.000 0.321 331 A C -0.247 177.297 177.584 -0.068 0.000 1.125 331 A CA -0.696 51.291 52.037 -0.083 0.000 0.799 331 A CB 0.563 19.537 19.000 -0.043 0.000 1.293 331 A HN 0.771 nan 8.150 nan 0.000 0.452 332 E N 1.640 121.807 120.200 -0.056 0.000 2.398 332 E HA 0.231 4.581 4.350 0.001 0.000 0.263 332 E C -2.239 174.356 176.600 -0.008 0.000 1.046 332 E CA -1.293 55.094 56.400 -0.022 0.000 0.908 332 E CB 0.238 29.933 29.700 -0.008 0.000 0.963 332 E HN 0.401 nan 8.360 nan 0.000 0.431 333 P HA 0.122 nan 4.420 nan 0.000 0.282 333 P C -0.751 176.576 177.300 0.045 0.000 1.262 333 P CA -0.057 63.060 63.100 0.028 0.000 0.773 333 P CB 0.442 32.156 31.700 0.023 0.000 0.879 334 K N 1.459 121.905 120.400 0.078 0.000 2.532 334 K HA 0.677 4.997 4.320 0.001 0.000 0.265 334 K C -1.370 175.382 176.600 0.253 0.000 0.948 334 K CA -0.961 55.405 56.287 0.131 0.000 0.842 334 K CB 2.740 35.270 32.500 0.051 0.000 1.392 334 K HN 0.356 nan 8.250 nan 0.000 0.436 335 E N 2.229 122.575 120.200 0.243 0.000 2.304 335 E HA 0.259 4.610 4.350 0.001 0.000 0.277 335 E C -1.942 174.653 176.600 -0.008 0.000 0.898 335 E CA -0.981 55.509 56.400 0.149 0.000 0.764 335 E CB 1.850 31.586 29.700 0.059 0.000 1.216 335 E HN 0.545 nan 8.360 nan 0.000 0.419 336 L N 5.773 126.823 121.223 -0.289 0.000 2.276 336 L HA 0.432 4.773 4.340 0.001 0.000 0.286 336 L C -1.762 174.971 176.870 -0.229 0.000 1.024 336 L CA -0.644 53.979 54.840 -0.361 0.000 0.826 336 L CB 1.051 42.643 42.059 -0.778 0.000 1.211 336 L HN 0.531 nan 8.230 nan 0.000 0.422 337 L N 6.686 127.825 121.223 -0.140 0.000 2.265 337 L HA 0.550 4.891 4.340 0.001 0.000 0.289 337 L C -0.846 175.980 176.870 -0.073 0.000 1.033 337 L CA -0.112 54.666 54.840 -0.103 0.000 0.814 337 L CB 0.855 42.856 42.059 -0.097 0.000 1.203 337 L HN 0.426 nan 8.230 nan 0.000 0.423 338 I N 6.391 126.920 120.570 -0.068 0.000 2.331 338 I HA 0.247 4.418 4.170 0.001 0.000 0.292 338 I C -0.125 175.972 176.117 -0.033 0.000 0.998 338 I CA -0.531 60.745 61.300 -0.040 0.000 1.267 338 I CB 1.580 39.550 38.000 -0.051 0.000 1.386 338 I HN 0.211 nan 8.210 nan 0.000 0.476 339 V N 9.317 129.218 119.914 -0.022 0.000 2.368 339 V HA 0.193 4.314 4.120 0.001 0.000 0.266 339 V C -1.834 174.250 176.094 -0.017 0.000 1.045 339 V CA -1.544 60.739 62.300 -0.028 0.000 0.899 339 V CB 0.928 32.727 31.823 -0.039 0.000 1.006 339 V HN 0.595 nan 8.190 nan 0.000 0.470 340 P HA 0.024 nan 4.420 nan 0.000 0.262 340 P C 0.985 178.280 177.300 -0.008 0.000 1.182 340 P CA 1.211 64.303 63.100 -0.013 0.000 0.761 340 P CB 0.702 32.395 31.700 -0.013 0.000 0.795 341 G N 2.032 110.830 108.800 -0.004 0.000 2.180 341 G HA2 -0.216 3.745 3.960 0.001 0.000 0.263 341 G HA3 -0.216 3.745 3.960 0.001 0.000 0.263 341 G C 0.402 175.305 174.900 0.004 0.000 0.989 341 G CA 0.261 45.361 45.100 0.001 0.000 0.692 341 G HN 0.929 nan 8.290 nan 0.000 0.526 342 A N -0.052 122.770 122.820 0.003 0.000 2.327 342 A HA 0.841 5.161 4.320 0.001 0.000 0.283 342 A C 0.838 178.433 177.584 0.018 0.000 1.127 342 A CA 0.823 52.860 52.037 0.000 0.000 0.810 342 A CB 0.819 19.808 19.000 -0.017 0.000 1.066 342 A HN 1.797 nan 8.150 nan 0.000 0.492 343 S N 0.839 116.548 115.700 0.014 0.000 2.666 343 S HA 0.239 4.710 4.470 0.001 0.000 0.279 343 S C 1.136 175.758 174.600 0.036 0.000 1.149 343 S CA 0.155 58.384 58.200 0.048 0.000 1.020 343 S CB 0.133 63.356 63.200 0.037 0.000 1.127 343 S HN 0.828 nan 8.310 nan 0.000 0.537 344 H N -0.080 118.986 119.070 -0.007 0.000 2.284 344 H HA 0.007 4.564 4.556 0.001 0.000 0.304 344 H C 1.852 177.013 175.328 -0.279 0.000 1.069 344 H CA 2.175 58.190 56.048 -0.055 0.000 1.327 344 H CB -0.516 29.300 29.762 0.091 0.000 1.387 344 H HN 0.391 nan 8.280 nan 0.000 0.498 345 V N 1.830 121.593 119.914 -0.252 0.000 2.867 345 V HA -0.178 3.943 4.120 0.001 0.000 0.260 345 V C 1.995 177.893 176.094 -0.327 0.000 1.099 345 V CA 1.661 63.590 62.300 -0.618 0.000 1.122 345 V CB -0.469 31.100 31.823 -0.424 0.000 0.708 345 V HN 0.382 nan 8.190 nan 0.000 0.490 346 D N 0.239 120.541 120.400 -0.163 0.000 2.149 346 D HA -0.122 4.518 4.640 0.001 0.000 0.198 346 D C 1.576 177.844 176.300 -0.054 0.000 0.990 346 D CA 1.140 55.097 54.000 -0.073 0.000 0.839 346 D CB -0.056 40.716 40.800 -0.047 0.000 0.948 346 D HN 0.320 nan 8.370 nan 0.000 0.460 347 L N 0.282 121.453 121.223 -0.086 0.000 2.645 347 L HA -0.016 4.325 4.340 0.001 0.000 0.235 347 L C 1.240 178.230 176.870 0.200 0.000 1.150 347 L CA 0.361 55.195 54.840 -0.010 0.000 0.911 347 L CB -0.433 41.574 42.059 -0.088 0.000 1.077 347 L HN 0.013 nan 8.230 nan 0.000 0.438 348 Y N 0.073 120.321 120.300 -0.087 0.000 2.262 348 Y HA -0.020 4.530 4.550 0.001 0.000 0.295 348 Y C 1.884 177.816 175.900 0.053 0.000 1.121 348 Y CA 0.854 58.894 58.100 -0.100 0.000 1.144 348 Y CB 0.131 38.293 38.460 -0.497 0.000 1.043 348 Y HN 0.417 nan 8.280 nan 0.000 0.528 349 D N -2.504 118.019 120.400 0.206 0.000 2.497 349 D HA 0.052 4.693 4.640 0.001 0.000 0.256 349 D C -0.087 176.291 176.300 0.130 0.000 1.273 349 D CA -0.023 54.095 54.000 0.196 0.000 0.812 349 D CB -0.133 40.847 40.800 0.300 0.000 1.190 349 D HN -0.137 nan 8.370 nan 0.000 0.524 350 R N 1.722 122.270 120.500 0.079 0.000 2.248 350 R HA 0.194 4.534 4.340 0.001 0.000 0.337 350 R C 1.300 177.618 176.300 0.029 0.000 1.085 350 R CA -0.473 55.658 56.100 0.052 0.000 0.934 350 R CB 0.856 31.172 30.300 0.027 0.000 1.034 350 R HN 0.124 nan 8.270 nan 0.000 0.465 351 L N 2.261 123.525 121.223 0.068 0.000 2.187 351 L HA -0.188 4.153 4.340 0.001 0.000 0.213 351 L C 1.385 178.288 176.870 0.056 0.000 1.100 351 L CA 1.878 56.778 54.840 0.101 0.000 0.765 351 L CB -0.481 41.641 42.059 0.104 0.000 0.904 351 L HN 0.585 nan 8.230 nan 0.000 0.437 352 D N -1.741 118.677 120.400 0.031 0.000 2.340 352 D HA -0.098 4.542 4.640 0.001 0.000 0.220 352 D C 1.708 178.002 176.300 -0.011 0.000 1.039 352 D CA 0.175 54.185 54.000 0.016 0.000 0.866 352 D CB 0.199 41.011 40.800 0.020 0.000 0.913 352 D HN 0.234 nan 8.370 nan 0.000 0.523 353 R N 0.126 120.606 120.500 -0.033 0.000 2.310 353 R HA 0.331 4.671 4.340 0.001 0.000 0.199 353 R C 0.864 177.092 176.300 -0.121 0.000 0.891 353 R CA -0.171 55.894 56.100 -0.058 0.000 1.060 353 R CB 0.625 30.899 30.300 -0.043 0.000 1.188 353 R HN 0.196 nan 8.270 nan 0.000 0.607 354 I N 5.659 126.111 120.570 -0.197 0.000 2.379 354 I HA 0.096 4.267 4.170 0.001 0.000 0.290 354 I C -1.734 174.121 176.117 -0.437 0.000 1.063 354 I CA -1.598 59.447 61.300 -0.425 0.000 1.351 354 I CB 1.119 38.622 38.000 -0.828 0.000 1.410 354 I HN -0.255 nan 8.210 nan 0.000 0.505 355 P HA 0.073 nan 4.420 nan 0.000 0.237 355 P C 0.446 177.650 177.300 -0.160 0.000 1.788 355 P CA -0.097 62.893 63.100 -0.184 0.000 1.061 355 P CB -0.067 31.561 31.700 -0.120 0.000 1.967 356 F N 1.114 121.033 119.950 -0.052 0.000 2.216 356 F HA -0.142 4.386 4.527 0.001 0.000 0.300 356 F C 1.892 177.708 175.800 0.026 0.000 1.085 356 F CA 1.513 59.492 58.000 -0.034 0.000 1.326 356 F CB -0.789 38.167 39.000 -0.074 0.000 1.027 356 F HN 0.127 nan 8.300 nan 0.000 0.497 357 D N -0.318 120.201 120.400 0.198 0.000 2.092 357 D HA -0.153 4.488 4.640 0.001 0.000 0.193 357 D C 2.453 178.835 176.300 0.135 0.000 0.994 357 D CA 1.033 55.122 54.000 0.148 0.000 0.828 357 D CB -0.286 40.572 40.800 0.096 0.000 0.963 357 D HN 0.022 nan 8.370 nan 0.000 0.450 358 R N 0.208 120.761 120.500 0.087 0.000 2.096 358 R HA -0.031 4.310 4.340 0.001 0.000 0.235 358 R C 2.459 178.812 176.300 0.088 0.000 1.127 358 R CA 0.503 56.643 56.100 0.067 0.000 0.968 358 R CB -0.487 29.816 30.300 0.006 0.000 0.861 358 R HN 0.325 nan 8.270 nan 0.000 0.440 359 I N 0.098 120.720 120.570 0.087 0.000 2.202 359 I HA -0.232 3.939 4.170 0.001 0.000 0.242 359 I C 2.541 178.806 176.117 0.248 0.000 1.091 359 I CA 1.230 62.595 61.300 0.109 0.000 1.368 359 I CB -0.434 37.668 38.000 0.169 0.000 1.058 359 I HN 0.099 nan 8.210 nan 0.000 0.410 360 A N 1.012 124.012 122.820 0.300 0.000 1.902 360 A HA -0.113 4.208 4.320 0.001 0.000 0.217 360 A C 2.439 180.258 177.584 0.392 0.000 1.181 360 A CA 1.866 54.147 52.037 0.407 0.000 0.623 360 A CB -1.433 17.817 19.000 0.417 0.000 0.818 360 A HN 0.455 nan 8.150 nan 0.000 0.443 361 G N -1.247 107.708 108.800 0.257 0.000 2.422 361 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 361 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 361 G C 1.449 176.443 174.900 0.157 0.000 1.146 361 G CA 1.158 46.368 45.100 0.184 0.000 0.769 361 G HN 0.490 nan 8.290 nan 0.000 0.547 362 F N 0.927 120.868 119.950 -0.015 0.000 2.075 362 F HA 0.010 4.537 4.527 0.001 0.000 0.297 362 F C 2.228 177.989 175.800 -0.066 0.000 1.113 362 F CA 1.354 59.290 58.000 -0.107 0.000 1.218 362 F CB -0.278 38.562 39.000 -0.266 0.000 0.984 362 F HN 0.107 nan 8.300 nan 0.000 0.472 363 F N 0.845 120.906 119.950 0.185 0.000 2.259 363 F HA -0.124 4.403 4.527 0.001 0.000 0.298 363 F C 2.354 178.273 175.800 0.197 0.000 1.088 363 F CA 1.228 59.273 58.000 0.074 0.000 1.358 363 F CB -1.035 37.906 39.000 -0.098 0.000 1.040 363 F HN 0.006 nan 8.300 nan 0.000 0.505 364 D N 0.134 120.808 120.400 0.457 0.000 2.123 364 D HA -0.204 4.437 4.640 0.001 0.000 0.196 364 D C 2.209 178.554 176.300 0.074 0.000 0.992 364 D CA 1.298 55.477 54.000 0.298 0.000 0.833 364 D CB -0.266 40.658 40.800 0.207 0.000 0.954 364 D HN 0.409 nan 8.370 nan 0.000 0.455 365 E N -0.297 119.846 120.200 -0.095 0.000 2.046 365 E HA -0.147 4.203 4.350 0.001 0.000 0.190 365 E C 1.743 178.162 176.600 -0.301 0.000 0.982 365 E CA 0.694 56.931 56.400 -0.272 0.000 0.800 365 E CB 0.140 29.535 29.700 -0.508 0.000 0.756 365 E HN 0.364 nan 8.360 nan 0.000 0.449 366 H N -0.654 118.329 119.070 -0.145 0.000 2.535 366 H HA 0.077 4.633 4.556 0.001 0.000 0.273 366 H C 0.530 175.855 175.328 -0.005 0.000 0.983 366 H CA 0.286 56.245 56.048 -0.150 0.000 1.238 366 H CB 0.231 29.751 29.762 -0.403 0.000 1.412 366 H HN 0.102 nan 8.280 nan 0.000 0.562 367 L N 0.000 121.331 121.223 0.181 0.000 2.949 367 L HA 0.000 4.341 4.340 0.001 0.000 0.249 367 L CA 0.000 54.953 54.840 0.188 0.000 0.813 367 L CB 0.000 42.232 42.059 0.288 0.000 0.961 367 L HN 0.000 nan 8.230 nan 0.000 0.502