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 3dwi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTRYDSLLQA LGNTPLVGLQ RLSPRWDDGR DGPHVRLWAK LEDRNPTGSI DATA SEQUENCE KDRPAVRMIE QAEADGLLRP GATILEPTSG NTGISLAMAA RLKGYRLICV DATA SEQUENCE MPENTSVERR QLLELYGAQI IFSAAXXXSN TAVATAKELA ATNPSWVMLY DATA SEQUENCE QYGNPANTDS HYCGTGPELL ADLPEITHFV AGLGTTGTLM GTGRFLREHV DATA SEQUENCE ANVAIVAAEP RYGEGVYALR NMDEGFVPEL YDPEILTARY SVGAVDAVRR DATA SEQUENCE TRELVHTEGI FAGISTGAVL HAALGVGAGA LAAGERADIA LVVADAGWKY DATA SEQUENCE LSTGAYAGSL DD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.224 176.300 -0.126 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 T N -0.082 114.368 114.554 -0.174 0.000 3.741 2 T HA 0.615 4.965 4.350 0.000 0.000 0.242 2 T C -0.553 173.872 174.700 -0.458 0.000 1.042 2 T CA -0.006 61.948 62.100 -0.244 0.000 1.278 2 T CB -0.085 68.823 68.868 0.066 0.000 0.994 2 T HN 0.880 nan 8.240 nan 0.000 0.594 3 R N 1.283 121.389 120.500 -0.657 0.000 2.445 3 R HA 0.621 4.961 4.340 0.000 0.000 0.308 3 R C -1.607 174.247 176.300 -0.744 0.000 0.961 3 R CA -0.675 55.121 56.100 -0.506 0.000 0.862 3 R CB 0.969 31.120 30.300 -0.249 0.000 1.144 3 R HN 0.396 nan 8.270 nan 0.000 0.447 4 Y N 2.174 122.472 120.300 -0.003 0.000 2.425 4 Y HA 0.223 4.774 4.550 0.000 0.000 0.344 4 Y C 0.332 176.230 175.900 -0.004 0.000 0.969 4 Y CA -0.915 57.183 58.100 -0.003 0.000 1.052 4 Y CB 2.164 40.623 38.460 -0.002 0.000 1.215 4 Y HN 0.641 nan 8.280 nan 0.000 0.451 5 D N 0.568 121.046 120.400 0.129 0.000 2.183 5 D HA -0.047 4.593 4.640 0.000 0.000 0.203 5 D C 0.367 176.714 176.300 0.077 0.000 0.969 5 D CA 1.252 55.296 54.000 0.072 0.000 0.842 5 D CB 0.233 41.060 40.800 0.044 0.000 0.957 5 D HN 0.402 nan 8.370 nan 0.000 0.484 6 S N -1.240 114.520 115.700 0.100 0.000 2.569 6 S HA 0.292 4.763 4.470 0.000 0.000 0.280 6 S C 0.720 175.344 174.600 0.041 0.000 1.111 6 S CA -0.867 57.368 58.200 0.058 0.000 0.887 6 S CB 1.408 64.626 63.200 0.031 0.000 1.095 6 S HN -0.009 nan 8.310 nan 0.000 0.476 7 L N 1.159 122.388 121.223 0.010 0.000 2.137 7 L HA -0.135 4.205 4.340 0.000 0.000 0.213 7 L C 2.016 178.836 176.870 -0.083 0.000 1.085 7 L CA 1.492 56.310 54.840 -0.035 0.000 0.760 7 L CB -0.537 41.516 42.059 -0.009 0.000 0.893 7 L HN 0.786 nan 8.230 nan 0.000 0.434 8 L N -1.056 120.140 121.223 -0.045 0.000 2.265 8 L HA -0.241 4.100 4.340 0.000 0.000 0.215 8 L C 2.389 179.207 176.870 -0.086 0.000 1.117 8 L CA 1.007 55.816 54.840 -0.053 0.000 0.782 8 L CB -0.250 41.798 42.059 -0.018 0.000 0.914 8 L HN 0.373 nan 8.230 nan 0.000 0.441 9 Q N -0.505 119.239 119.800 -0.093 0.000 2.389 9 Q HA 0.050 4.391 4.340 0.000 0.000 0.204 9 Q C 1.380 177.103 176.000 -0.461 0.000 0.944 9 Q CA 0.685 56.425 55.803 -0.105 0.000 0.908 9 Q CB 0.115 28.955 28.738 0.170 0.000 1.002 9 Q HN 0.442 nan 8.270 nan 0.000 0.493 10 A N 0.845 123.285 122.820 -0.633 0.000 2.929 10 A HA 0.300 4.620 4.320 0.000 0.000 0.279 10 A C -0.355 177.024 177.584 -0.340 0.000 1.418 10 A CA -0.175 51.391 52.037 -0.785 0.000 1.035 10 A CB -0.271 18.313 19.000 -0.692 0.000 1.047 10 A HN 0.227 nan 8.150 nan 0.000 0.609 11 L N -0.347 120.732 121.223 -0.240 0.000 2.334 11 L HA 0.750 5.090 4.340 0.000 0.000 0.276 11 L C 0.830 177.635 176.870 -0.108 0.000 1.014 11 L CA 1.134 55.892 54.840 -0.138 0.000 0.815 11 L CB 1.363 43.357 42.059 -0.108 0.000 1.268 11 L HN 0.835 nan 8.230 nan 0.000 0.428 12 G N 3.251 112.004 108.800 -0.078 0.000 2.564 12 G HA2 -0.362 3.598 3.960 0.000 0.000 0.273 12 G HA3 -0.362 3.598 3.960 0.000 0.000 0.273 12 G C 0.174 175.045 174.900 -0.048 0.000 1.242 12 G CA 0.070 45.135 45.100 -0.059 0.000 0.951 12 G HN 1.154 nan 8.290 nan 0.000 0.564 13 N N 0.626 119.302 118.700 -0.041 0.000 2.701 13 N HA -0.217 4.523 4.740 0.000 0.000 0.257 13 N C 0.896 176.405 175.510 -0.002 0.000 0.969 13 N CA 1.831 54.869 53.050 -0.020 0.000 0.786 13 N CB -1.621 36.864 38.487 -0.004 0.000 0.917 13 N HN 1.566 nan 8.380 nan 0.000 0.541 14 T N -1.196 113.359 114.554 0.002 0.000 2.926 14 T HA 0.330 4.680 4.350 0.000 0.000 0.307 14 T C -1.987 172.738 174.700 0.042 0.000 1.059 14 T CA -1.262 60.854 62.100 0.026 0.000 1.122 14 T CB 1.523 70.414 68.868 0.038 0.000 0.972 14 T HN 0.027 nan 8.240 nan 0.000 0.545 15 P HA 0.274 nan 4.420 nan 0.000 0.271 15 P C -0.895 176.465 177.300 0.099 0.000 1.218 15 P CA -0.716 62.428 63.100 0.073 0.000 0.780 15 P CB 0.535 32.281 31.700 0.077 0.000 0.901 16 L N 4.603 125.898 121.223 0.119 0.000 2.280 16 L HA 0.422 4.762 4.340 0.000 0.000 0.287 16 L C -0.560 176.488 176.870 0.297 0.000 1.023 16 L CA -0.698 54.254 54.840 0.186 0.000 0.819 16 L CB 1.128 43.258 42.059 0.118 0.000 1.212 16 L HN 0.229 nan 8.230 nan 0.000 0.420 17 V N 3.105 123.206 119.914 0.312 0.000 2.495 17 V HA 0.910 5.030 4.120 0.000 0.000 0.298 17 V C 0.455 176.704 176.094 0.258 0.000 1.031 17 V CA -0.133 62.337 62.300 0.283 0.000 0.871 17 V CB 1.260 33.155 31.823 0.120 0.000 0.988 17 V HN 0.860 nan 8.190 nan 0.000 0.432 18 G N 4.686 113.545 108.800 0.099 0.000 2.432 18 G HA2 0.435 4.395 3.960 0.000 0.000 0.239 18 G HA3 0.435 4.395 3.960 0.000 0.000 0.239 18 G C -0.195 174.368 174.900 -0.562 0.000 1.291 18 G CA -0.635 44.136 45.100 -0.548 0.000 0.863 18 G HN 0.993 nan 8.290 nan 0.000 0.560 19 L N 2.829 123.739 121.223 -0.521 0.000 2.494 19 L HA 0.194 4.534 4.340 0.000 0.000 0.251 19 L C 1.513 178.053 176.870 -0.550 0.000 1.119 19 L CA -0.284 54.317 54.840 -0.398 0.000 1.026 19 L CB 0.675 42.636 42.059 -0.165 0.000 1.370 19 L HN 0.709 nan 8.230 nan 0.000 0.426 20 Q N 0.543 119.787 119.800 -0.927 0.000 2.124 20 Q HA -0.172 4.169 4.340 0.000 0.000 0.202 20 Q C 1.727 177.508 176.000 -0.365 0.000 0.977 20 Q CA 1.590 56.795 55.803 -0.998 0.000 0.850 20 Q CB 0.136 28.141 28.738 -1.221 0.000 0.901 20 Q HN 0.550 nan 8.270 nan 0.000 0.429 21 R N -0.260 120.077 120.500 -0.271 0.000 2.115 21 R HA -0.061 4.280 4.340 0.000 0.000 0.226 21 R C 1.776 178.032 176.300 -0.073 0.000 1.100 21 R CA 0.664 56.684 56.100 -0.132 0.000 0.980 21 R CB -0.142 30.094 30.300 -0.106 0.000 0.875 21 R HN 0.091 nan 8.270 nan 0.000 0.445 22 L N 0.157 121.331 121.223 -0.082 0.000 2.307 22 L HA 0.180 4.520 4.340 0.000 0.000 0.211 22 L C 0.034 176.897 176.870 -0.012 0.000 1.099 22 L CA 0.909 55.725 54.840 -0.039 0.000 0.816 22 L CB -0.231 41.801 42.059 -0.044 0.000 0.952 22 L HN -0.056 nan 8.230 nan 0.000 0.455 23 S N 1.392 117.101 115.700 0.014 0.000 2.626 23 S HA -0.026 4.444 4.470 0.000 0.000 0.303 23 S C -1.308 173.335 174.600 0.071 0.000 1.256 23 S CA -0.664 57.589 58.200 0.088 0.000 1.069 23 S CB 0.386 63.753 63.200 0.278 0.000 0.807 23 S HN 0.156 nan 8.310 nan 0.000 0.500 24 P HA -0.145 nan 4.420 nan 0.000 0.218 24 P C 0.386 177.719 177.300 0.055 0.000 1.154 24 P CA 1.294 64.413 63.100 0.031 0.000 0.872 24 P CB 0.224 31.930 31.700 0.010 0.000 0.790 25 R N -2.168 118.383 120.500 0.085 0.000 2.772 25 R HA 0.040 4.381 4.340 0.000 0.000 0.288 25 R C 0.228 176.607 176.300 0.131 0.000 1.365 25 R CA -0.460 55.701 56.100 0.102 0.000 1.023 25 R CB -0.212 30.127 30.300 0.066 0.000 1.261 25 R HN 0.063 nan 8.270 nan 0.000 0.422 26 W N 3.954 125.238 121.300 -0.026 0.000 2.379 26 W HA -0.021 4.639 4.660 0.000 0.000 0.307 26 W C -0.556 175.946 176.519 -0.028 0.000 1.200 26 W CA 1.371 58.670 57.345 -0.076 0.000 1.297 26 W CB 0.446 29.834 29.460 -0.120 0.000 1.140 26 W HN 0.449 nan 8.180 nan 0.000 0.507 27 D N 1.459 121.903 120.400 0.073 0.000 2.198 27 D HA 0.099 4.739 4.640 0.000 0.000 0.245 27 D C -1.012 175.319 176.300 0.051 0.000 1.079 27 D CA -0.018 54.002 54.000 0.033 0.000 0.854 27 D CB 1.140 42.002 40.800 0.103 0.000 1.148 27 D HN -0.095 nan 8.370 nan 0.000 0.456 28 D N 0.386 120.824 120.400 0.064 0.000 2.455 28 D HA 0.383 5.024 4.640 0.000 0.000 0.241 28 D C 0.579 176.904 176.300 0.040 0.000 1.138 28 D CA 0.446 54.485 54.000 0.065 0.000 0.877 28 D CB 0.812 41.657 40.800 0.074 0.000 1.187 28 D HN 0.321 nan 8.370 nan 0.000 0.451 29 G N 0.951 109.767 108.800 0.027 0.000 2.448 29 G HA2 0.243 4.203 3.960 0.000 0.000 0.324 29 G HA3 0.243 4.203 3.960 0.000 0.000 0.324 29 G C 0.488 175.396 174.900 0.013 0.000 1.203 29 G CA -0.755 44.359 45.100 0.023 0.000 0.954 29 G HN 0.400 nan 8.290 nan 0.000 0.480 30 R N 0.110 120.618 120.500 0.013 0.000 2.211 30 R HA -0.122 4.218 4.340 0.000 0.000 0.240 30 R C 1.882 178.185 176.300 0.004 0.000 1.144 30 R CA 1.717 57.822 56.100 0.008 0.000 0.992 30 R CB 0.009 30.315 30.300 0.009 0.000 0.869 30 R HN 0.793 nan 8.270 nan 0.000 0.462 31 D N 0.055 120.458 120.400 0.006 0.000 2.074 31 D HA -0.075 4.565 4.640 0.000 0.000 0.221 31 D C 1.058 177.357 176.300 -0.002 0.000 0.972 31 D CA 1.080 55.082 54.000 0.003 0.000 0.901 31 D CB -0.890 39.914 40.800 0.006 0.000 1.047 31 D HN 0.122 nan 8.370 nan 0.000 0.453 32 G N -0.025 108.775 108.800 -0.001 0.000 2.441 32 G HA2 0.538 4.498 3.960 0.000 0.000 0.334 32 G HA3 0.538 4.498 3.960 0.000 0.000 0.334 32 G C -2.637 172.250 174.900 -0.022 0.000 1.161 32 G CA -1.332 43.761 45.100 -0.012 0.000 0.935 32 G HN 0.146 nan 8.290 nan 0.000 0.488 33 P HA 0.035 nan 4.420 nan 0.000 0.269 33 P C 0.190 177.418 177.300 -0.120 0.000 1.215 33 P CA -0.070 62.961 63.100 -0.114 0.000 0.780 33 P CB 0.415 32.016 31.700 -0.166 0.000 0.898 34 H N 0.217 119.252 119.070 -0.058 0.000 2.871 34 H HA 0.184 4.740 4.556 0.000 0.000 0.355 34 H C -1.013 174.271 175.328 -0.074 0.000 1.092 34 H CA -0.457 55.533 56.048 -0.098 0.000 1.420 34 H CB 0.142 29.778 29.762 -0.211 0.000 1.400 34 H HN 0.088 nan 8.280 nan 0.000 0.604 35 V N 5.164 125.157 119.914 0.132 0.000 2.398 35 V HA 0.282 4.402 4.120 0.000 0.000 0.282 35 V C 0.049 176.205 176.094 0.103 0.000 1.014 35 V CA -0.594 61.772 62.300 0.110 0.000 0.838 35 V CB 0.841 32.683 31.823 0.032 0.000 1.018 35 V HN 0.756 nan 8.190 nan 0.000 0.432 36 R N 4.415 124.986 120.500 0.118 0.000 2.393 36 R HA 0.694 5.034 4.340 0.000 0.000 0.310 36 R C -0.964 175.356 176.300 0.033 0.000 0.968 36 R CA -0.640 55.414 56.100 -0.077 0.000 0.867 36 R CB 1.870 31.827 30.300 -0.571 0.000 1.124 36 R HN 0.545 nan 8.270 nan 0.000 0.450 37 L N 3.114 124.351 121.223 0.024 0.000 2.289 37 L HA 0.423 4.763 4.340 0.000 0.000 0.285 37 L C -0.845 175.977 176.870 -0.081 0.000 1.049 37 L CA -0.466 54.405 54.840 0.050 0.000 0.804 37 L CB 0.795 42.872 42.059 0.031 0.000 1.195 37 L HN 0.492 nan 8.230 nan 0.000 0.428 38 W N 1.978 123.396 121.300 0.198 0.000 2.600 38 W HA 0.635 5.295 4.660 0.000 0.000 0.325 38 W C -0.216 176.378 176.519 0.126 0.000 1.034 38 W CA -0.511 56.944 57.345 0.184 0.000 1.226 38 W CB 1.902 31.471 29.460 0.183 0.000 1.379 38 W HN 0.464 nan 8.180 nan 0.000 0.466 39 A N 3.312 126.321 122.820 0.315 0.000 2.252 39 A HA 0.541 4.861 4.320 0.000 0.000 0.309 39 A C -0.432 177.278 177.584 0.210 0.000 1.285 39 A CA -0.889 51.270 52.037 0.203 0.000 0.900 39 A CB 0.561 19.631 19.000 0.116 0.000 1.157 39 A HN 0.542 nan 8.150 nan 0.000 0.536 40 K N 3.477 123.995 120.400 0.197 0.000 2.262 40 K HA 0.314 4.634 4.320 0.000 0.000 0.288 40 K C -0.561 176.117 176.600 0.129 0.000 1.090 40 K CA 0.012 56.401 56.287 0.169 0.000 0.918 40 K CB -0.235 32.382 32.500 0.195 0.000 1.139 40 K HN 0.669 nan 8.250 nan 0.000 0.462 41 L N 5.270 126.560 121.223 0.112 0.000 2.451 41 L HA 0.039 4.379 4.340 0.000 0.000 0.272 41 L C 0.763 177.682 176.870 0.081 0.000 1.258 41 L CA -0.121 54.775 54.840 0.092 0.000 1.132 41 L CB 0.031 42.143 42.059 0.089 0.000 1.361 41 L HN 0.681 nan 8.230 nan 0.000 0.438 42 E N 1.142 121.392 120.200 0.083 0.000 2.482 42 E HA -0.137 4.213 4.350 0.000 0.000 0.196 42 E C 1.437 178.076 176.600 0.064 0.000 1.047 42 E CA 0.469 56.914 56.400 0.075 0.000 0.869 42 E CB 0.156 29.911 29.700 0.092 0.000 0.836 42 E HN 0.689 nan 8.360 nan 0.000 0.520 43 D N 0.099 120.543 120.400 0.073 0.000 2.347 43 D HA -0.137 4.503 4.640 0.000 0.000 0.215 43 D C 0.996 177.342 176.300 0.078 0.000 0.976 43 D CA 0.195 54.244 54.000 0.082 0.000 0.884 43 D CB -0.137 40.724 40.800 0.102 0.000 0.915 43 D HN -0.020 nan 8.370 nan 0.000 0.526 44 R N 0.833 121.372 120.500 0.065 0.000 2.391 44 R HA 0.157 4.497 4.340 0.000 0.000 0.225 44 R C 0.085 176.397 176.300 0.019 0.000 1.079 44 R CA -0.103 56.027 56.100 0.049 0.000 1.147 44 R CB -0.638 29.692 30.300 0.050 0.000 1.103 44 R HN 0.239 nan 8.270 nan 0.000 0.499 45 N N 0.561 119.271 118.700 0.016 0.000 2.482 45 N HA 0.170 4.911 4.740 0.000 0.000 0.279 45 N C -1.767 173.736 175.510 -0.010 0.000 1.182 45 N CA -1.911 51.132 53.050 -0.012 0.000 0.969 45 N CB 1.458 39.938 38.487 -0.011 0.000 1.201 45 N HN -0.258 nan 8.380 nan 0.000 0.523 46 P HA -0.229 nan 4.420 nan 0.000 0.219 46 P C 1.108 178.423 177.300 0.025 0.000 1.159 46 P CA 2.676 65.768 63.100 -0.012 0.000 0.944 46 P CB -0.254 31.430 31.700 -0.028 0.000 0.792 47 T N -5.518 109.033 114.554 -0.005 0.000 3.148 47 T HA 0.318 4.668 4.350 0.000 0.000 0.253 47 T C 1.252 175.960 174.700 0.014 0.000 1.134 47 T CA 0.440 62.532 62.100 -0.013 0.000 1.051 47 T CB -0.969 67.776 68.868 -0.205 0.000 0.959 47 T HN 0.385 nan 8.240 nan 0.000 0.525 48 G N 0.944 109.760 108.800 0.027 0.000 2.182 48 G HA2 -0.107 3.853 3.960 0.000 0.000 0.248 48 G HA3 -0.107 3.853 3.960 0.000 0.000 0.248 48 G C 0.042 174.972 174.900 0.050 0.000 1.042 48 G CA 0.256 45.388 45.100 0.054 0.000 0.775 48 G HN 1.647 nan 8.290 nan 0.000 0.501 49 S N -1.772 113.943 115.700 0.026 0.000 2.537 49 S HA 0.616 5.086 4.470 0.000 0.000 0.271 49 S C 0.908 175.527 174.600 0.032 0.000 1.148 49 S CA 0.062 58.283 58.200 0.036 0.000 0.868 49 S CB 1.385 64.598 63.200 0.022 0.000 1.115 49 S HN 0.969 nan 8.310 nan 0.000 0.461 50 I N 1.849 122.455 120.570 0.060 0.000 2.300 50 I HA -0.214 3.956 4.170 0.000 0.000 0.252 50 I C 1.989 178.146 176.117 0.066 0.000 1.119 50 I CA 1.398 62.752 61.300 0.089 0.000 1.384 50 I CB -0.105 37.981 38.000 0.144 0.000 1.062 50 I HN 0.704 nan 8.210 nan 0.000 0.426 51 K N 0.368 120.788 120.400 0.033 0.000 2.360 51 K HA -0.209 4.111 4.320 0.000 0.000 0.201 51 K C 1.348 177.925 176.600 -0.039 0.000 1.046 51 K CA 1.209 57.496 56.287 -0.000 0.000 0.940 51 K CB -0.441 32.041 32.500 -0.029 0.000 0.748 51 K HN 0.465 nan 8.250 nan 0.000 0.465 52 D N 0.682 121.055 120.400 -0.044 0.000 2.219 52 D HA -0.091 4.549 4.640 0.000 0.000 0.205 52 D C 1.977 178.233 176.300 -0.075 0.000 0.970 52 D CA 0.831 54.793 54.000 -0.063 0.000 0.851 52 D CB 0.050 40.816 40.800 -0.057 0.000 0.943 52 D HN 0.222 nan 8.370 nan 0.000 0.488 53 R N 0.396 120.845 120.500 -0.086 0.000 2.061 53 R HA -0.054 4.286 4.340 0.000 0.000 0.230 53 R C -0.587 175.610 176.300 -0.172 0.000 1.140 53 R CA 1.304 57.313 56.100 -0.152 0.000 0.940 53 R CB -1.307 28.850 30.300 -0.237 0.000 0.839 53 R HN 0.272 nan 8.270 nan 0.000 0.429 54 P HA -0.045 nan 4.420 nan 0.000 0.221 54 P C 0.875 178.122 177.300 -0.087 0.000 1.150 54 P CA 1.463 64.489 63.100 -0.122 0.000 0.800 54 P CB 0.057 31.727 31.700 -0.051 0.000 0.787 55 A N 0.314 123.086 122.820 -0.080 0.000 1.865 55 A HA -0.158 4.162 4.320 0.000 0.000 0.217 55 A C 2.469 180.018 177.584 -0.058 0.000 1.191 55 A CA 2.180 54.174 52.037 -0.072 0.000 0.623 55 A CB -1.695 17.260 19.000 -0.075 0.000 0.826 55 A HN 0.068 nan 8.150 nan 0.000 0.444 56 V N -0.317 119.563 119.914 -0.057 0.000 2.270 56 V HA -0.223 3.898 4.120 0.000 0.000 0.245 56 V C 2.657 178.729 176.094 -0.037 0.000 1.043 56 V CA 2.378 64.656 62.300 -0.037 0.000 1.014 56 V CB -0.793 31.004 31.823 -0.043 0.000 0.645 56 V HN 0.628 nan 8.190 nan 0.000 0.447 57 R N 0.062 120.527 120.500 -0.058 0.000 2.094 57 R HA -0.178 4.163 4.340 0.000 0.000 0.239 57 R C 2.257 178.532 176.300 -0.040 0.000 1.137 57 R CA 2.174 58.242 56.100 -0.053 0.000 0.943 57 R CB -0.587 29.665 30.300 -0.079 0.000 0.850 57 R HN 0.450 nan 8.270 nan 0.000 0.433 58 M N -0.474 119.097 119.600 -0.049 0.000 2.108 58 M HA -0.199 4.281 4.480 0.000 0.000 0.261 58 M C 2.215 178.485 176.300 -0.050 0.000 1.066 58 M CA 1.785 57.058 55.300 -0.045 0.000 1.107 58 M CB -0.418 32.150 32.600 -0.053 0.000 1.356 58 M HN 0.184 nan 8.290 nan 0.000 0.406 59 I N 0.014 120.552 120.570 -0.054 0.000 2.142 59 I HA -0.271 3.899 4.170 0.000 0.000 0.240 59 I C 2.124 178.221 176.117 -0.034 0.000 1.078 59 I CA 1.531 62.788 61.300 -0.071 0.000 1.343 59 I CB -0.599 37.382 38.000 -0.030 0.000 1.046 59 I HN 0.359 nan 8.210 nan 0.000 0.405 60 E N 0.307 120.507 120.200 -0.000 0.000 2.204 60 E HA -0.271 4.079 4.350 0.000 0.000 0.194 60 E C 2.042 178.646 176.600 0.007 0.000 0.989 60 E CA 0.800 57.212 56.400 0.021 0.000 0.824 60 E CB -0.114 29.598 29.700 0.019 0.000 0.756 60 E HN 0.370 nan 8.360 nan 0.000 0.477 61 Q N 1.146 120.941 119.800 -0.008 0.000 2.123 61 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 61 Q C 1.957 177.952 176.000 -0.010 0.000 0.966 61 Q CA 1.633 57.432 55.803 -0.006 0.000 0.845 61 Q CB -0.236 28.497 28.738 -0.008 0.000 0.907 61 Q HN 0.232 nan 8.270 nan 0.000 0.439 62 A N 0.361 123.163 122.820 -0.029 0.000 1.898 62 A HA -0.189 4.131 4.320 0.000 0.000 0.216 62 A C 1.919 179.483 177.584 -0.034 0.000 1.181 62 A CA 1.483 53.493 52.037 -0.044 0.000 0.620 62 A CB -0.583 18.364 19.000 -0.089 0.000 0.819 62 A HN 0.538 nan 8.150 nan 0.000 0.442 63 E N -0.161 120.026 120.200 -0.022 0.000 2.065 63 E HA -0.248 4.102 4.350 0.000 0.000 0.201 63 E C 2.335 178.953 176.600 0.031 0.000 1.016 63 E CA 1.343 57.764 56.400 0.036 0.000 0.818 63 E CB -0.352 29.401 29.700 0.089 0.000 0.749 63 E HN 0.623 nan 8.360 nan 0.000 0.453 64 A N 1.635 124.468 122.820 0.022 0.000 1.902 64 A HA -0.198 4.123 4.320 0.000 0.000 0.217 64 A C 1.567 179.161 177.584 0.016 0.000 1.181 64 A CA 1.757 53.806 52.037 0.020 0.000 0.623 64 A CB -0.352 18.657 19.000 0.015 0.000 0.818 64 A HN 0.106 nan 8.150 nan 0.000 0.443 65 D N -0.675 119.731 120.400 0.010 0.000 2.371 65 D HA 0.222 4.862 4.640 0.000 0.000 0.234 65 D C 1.360 177.668 176.300 0.012 0.000 1.049 65 D CA 1.016 55.022 54.000 0.010 0.000 0.907 65 D CB -0.480 40.324 40.800 0.008 0.000 0.891 65 D HN 0.616 nan 8.370 nan 0.000 0.531 66 G N 0.901 109.711 108.800 0.016 0.000 2.203 66 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 66 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 66 G C 1.046 175.956 174.900 0.017 0.000 1.012 66 G CA 0.355 45.468 45.100 0.022 0.000 0.749 66 G HN 0.439 nan 8.290 nan 0.000 0.512 67 L N -1.734 119.492 121.223 0.004 0.000 2.395 67 L HA 0.259 4.599 4.340 0.000 0.000 0.218 67 L C 1.077 177.940 176.870 -0.012 0.000 1.130 67 L CA 0.616 55.455 54.840 -0.003 0.000 0.826 67 L CB 0.104 42.153 42.059 -0.015 0.000 0.941 67 L HN 0.279 nan 8.230 nan 0.000 0.451 68 L N 0.404 121.616 121.223 -0.018 0.000 2.492 68 L HA 0.404 4.744 4.340 0.000 0.000 0.258 68 L C 0.350 177.274 176.870 0.090 0.000 1.028 68 L CA 0.101 54.902 54.840 -0.065 0.000 0.900 68 L CB 0.819 42.717 42.059 -0.268 0.000 1.191 68 L HN -0.066 nan 8.230 nan 0.000 0.459 69 R N 3.663 124.247 120.500 0.140 0.000 2.577 69 R HA 0.795 5.136 4.340 0.000 0.000 0.269 69 R C -2.558 173.921 176.300 0.299 0.000 1.084 69 R CA -1.401 54.807 56.100 0.179 0.000 1.163 69 R CB -1.108 29.257 30.300 0.109 0.000 1.100 69 R HN 0.455 nan 8.270 nan 0.000 0.547 70 P HA 0.127 nan 4.420 nan 0.000 0.265 70 P C 0.821 178.175 177.300 0.090 0.000 1.187 70 P CA 1.502 64.639 63.100 0.063 0.000 0.766 70 P CB 0.786 32.484 31.700 -0.004 0.000 0.820 71 G N 1.532 110.345 108.800 0.021 0.000 2.225 71 G HA2 -0.257 3.703 3.960 0.000 0.000 0.272 71 G HA3 -0.257 3.703 3.960 0.000 0.000 0.272 71 G C 0.608 175.630 174.900 0.204 0.000 0.996 71 G CA 0.292 45.450 45.100 0.097 0.000 0.710 71 G HN 0.881 nan 8.290 nan 0.000 0.522 72 A N -0.732 122.271 122.820 0.306 0.000 2.475 72 A HA 0.571 4.891 4.320 0.000 0.000 0.239 72 A C 0.830 178.541 177.584 0.213 0.000 1.087 72 A CA 1.345 53.532 52.037 0.251 0.000 0.779 72 A CB 0.287 19.400 19.000 0.188 0.000 1.036 72 A HN 0.811 nan 8.150 nan 0.000 0.506 73 T N 2.270 116.909 114.554 0.142 0.000 2.794 73 T HA 0.473 4.823 4.350 0.000 0.000 0.280 73 T C 0.035 174.644 174.700 -0.152 0.000 0.987 73 T CA -0.271 61.793 62.100 -0.060 0.000 0.993 73 T CB 0.643 69.308 68.868 -0.338 0.000 0.939 73 T HN 0.374 nan 8.240 nan 0.000 0.449 74 I N 3.704 124.172 120.570 -0.170 0.000 2.371 74 I HA 0.275 4.446 4.170 0.000 0.000 0.290 74 I C -0.219 175.759 176.117 -0.231 0.000 1.028 74 I CA -0.592 60.604 61.300 -0.174 0.000 1.345 74 I CB 0.763 38.678 38.000 -0.142 0.000 1.407 74 I HN 0.427 nan 8.210 nan 0.000 0.501 75 L N 6.718 127.825 121.223 -0.193 0.000 2.298 75 L HA 0.409 4.749 4.340 0.000 0.000 0.284 75 L C -0.356 176.460 176.870 -0.092 0.000 1.013 75 L CA -0.144 54.574 54.840 -0.204 0.000 0.824 75 L CB 1.132 43.096 42.059 -0.159 0.000 1.221 75 L HN 0.515 nan 8.230 nan 0.000 0.418 76 E N 6.681 126.828 120.200 -0.087 0.000 2.224 76 E HA 0.529 4.879 4.350 0.000 0.000 0.265 76 E C -2.676 173.920 176.600 -0.006 0.000 0.878 76 E CA -2.482 53.904 56.400 -0.024 0.000 0.759 76 E CB 2.084 31.760 29.700 -0.040 0.000 1.164 76 E HN 0.165 nan 8.360 nan 0.000 0.414 77 P HA 0.188 nan 4.420 nan 0.000 0.266 77 P C -0.891 176.467 177.300 0.096 0.000 1.586 77 P CA -0.175 62.969 63.100 0.072 0.000 1.088 77 P CB 0.560 32.333 31.700 0.122 0.000 1.584 78 T N 0.480 115.059 114.554 0.041 0.000 2.885 78 T HA 0.439 4.789 4.350 0.000 0.000 0.322 78 T C 0.334 175.043 174.700 0.015 0.000 1.387 78 T CA -0.229 61.898 62.100 0.045 0.000 1.041 78 T CB 0.996 69.868 68.868 0.007 0.000 1.287 78 T HN 0.101 nan 8.240 nan 0.000 0.491 79 S N 1.012 116.733 115.700 0.035 0.000 2.787 79 S HA 0.469 4.939 4.470 0.000 0.000 0.255 79 S C 0.886 175.500 174.600 0.023 0.000 1.051 79 S CA 0.388 58.604 58.200 0.027 0.000 1.124 79 S CB 0.426 63.661 63.200 0.057 0.000 1.104 79 S HN 0.981 nan 8.310 nan 0.000 0.623 80 G N 1.922 110.736 108.800 0.024 0.000 3.099 80 G HA2 0.364 4.324 3.960 0.000 0.000 0.151 80 G HA3 0.364 4.324 3.960 0.000 0.000 0.151 80 G C 0.416 175.299 174.900 -0.028 0.000 1.265 80 G CA -0.373 44.736 45.100 0.015 0.000 0.981 80 G HN 0.171 nan 8.290 nan 0.000 0.601 81 N N 0.021 118.709 118.700 -0.019 0.000 2.137 81 N HA -0.119 4.621 4.740 0.000 0.000 0.190 81 N C 2.264 177.724 175.510 -0.084 0.000 1.017 81 N CA 1.833 54.853 53.050 -0.050 0.000 0.859 81 N CB -0.508 37.977 38.487 -0.003 0.000 1.002 81 N HN 0.375 nan 8.380 nan 0.000 0.428 82 T N -0.117 114.395 114.554 -0.070 0.000 2.821 82 T HA -0.046 4.305 4.350 0.000 0.000 0.267 82 T C 1.898 176.537 174.700 -0.103 0.000 1.046 82 T CA 1.301 63.346 62.100 -0.091 0.000 1.139 82 T CB -0.636 68.166 68.868 -0.109 0.000 0.871 82 T HN 0.393 nan 8.240 nan 0.000 0.454 83 G N 2.189 110.934 108.800 -0.091 0.000 2.459 83 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 83 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 83 G C 1.434 176.240 174.900 -0.156 0.000 1.183 83 G CA 0.601 45.641 45.100 -0.100 0.000 0.776 83 G HN 0.372 nan 8.290 nan 0.000 0.552 84 I N 1.443 121.884 120.570 -0.215 0.000 2.163 84 I HA -0.120 4.050 4.170 0.000 0.000 0.243 84 I C 2.942 178.788 176.117 -0.451 0.000 1.085 84 I CA 1.234 62.269 61.300 -0.442 0.000 1.347 84 I CB -1.343 36.372 38.000 -0.475 0.000 1.044 84 I HN 0.104 nan 8.210 nan 0.000 0.408 85 S N 0.986 116.524 115.700 -0.270 0.000 2.348 85 S HA -0.099 4.371 4.470 0.000 0.000 0.221 85 S C 2.150 176.659 174.600 -0.152 0.000 1.033 85 S CA 1.122 59.203 58.200 -0.200 0.000 1.010 85 S CB -0.410 62.713 63.200 -0.128 0.000 0.891 85 S HN 0.345 nan 8.310 nan 0.000 0.442 86 L N 1.170 122.319 121.223 -0.124 0.000 2.012 86 L HA -0.207 4.133 4.340 0.000 0.000 0.210 86 L C 2.807 179.638 176.870 -0.064 0.000 1.073 86 L CA 1.310 56.100 54.840 -0.083 0.000 0.748 86 L CB -0.800 41.210 42.059 -0.082 0.000 0.891 86 L HN 0.330 nan 8.230 nan 0.000 0.431 87 A N -0.213 122.551 122.820 -0.092 0.000 1.873 87 A HA -0.302 4.018 4.320 0.000 0.000 0.218 87 A C 2.349 179.948 177.584 0.025 0.000 1.193 87 A CA 2.231 54.251 52.037 -0.028 0.000 0.629 87 A CB -0.669 18.323 19.000 -0.013 0.000 0.826 87 A HN 0.420 nan 8.150 nan 0.000 0.447 88 M N 0.042 119.625 119.600 -0.028 0.000 2.065 88 M HA -0.177 4.304 4.480 0.000 0.000 0.259 88 M C 2.307 178.628 176.300 0.034 0.000 1.071 88 M CA 2.418 57.756 55.300 0.063 0.000 1.109 88 M CB -0.998 31.609 32.600 0.011 0.000 1.313 88 M HN 0.411 nan 8.290 nan 0.000 0.408 89 A N 0.183 123.001 122.820 -0.004 0.000 1.877 89 A HA -0.036 4.284 4.320 0.000 0.000 0.216 89 A C 2.397 180.019 177.584 0.063 0.000 1.186 89 A CA 2.500 54.546 52.037 0.016 0.000 0.620 89 A CB -1.277 17.719 19.000 -0.007 0.000 0.822 89 A HN 0.699 nan 8.150 nan 0.000 0.443 90 A N 0.029 122.892 122.820 0.072 0.000 1.858 90 A HA -0.185 4.135 4.320 0.000 0.000 0.216 90 A C 2.246 179.904 177.584 0.123 0.000 1.190 90 A CA 1.601 53.730 52.037 0.154 0.000 0.617 90 A CB -0.574 18.488 19.000 0.102 0.000 0.827 90 A HN 0.569 nan 8.150 nan 0.000 0.443 91 R N -0.512 120.029 120.500 0.068 0.000 2.097 91 R HA -0.137 4.204 4.340 0.000 0.000 0.236 91 R C 2.149 178.455 176.300 0.010 0.000 1.135 91 R CA 1.674 57.796 56.100 0.036 0.000 0.934 91 R CB -0.839 29.488 30.300 0.044 0.000 0.846 91 R HN 0.493 nan 8.270 nan 0.000 0.431 92 L N 1.094 122.330 121.223 0.022 0.000 2.079 92 L HA -0.183 4.157 4.340 0.000 0.000 0.210 92 L C 1.959 178.815 176.870 -0.024 0.000 1.081 92 L CA 1.282 56.124 54.840 0.004 0.000 0.752 92 L CB -0.279 41.789 42.059 0.015 0.000 0.896 92 L HN 0.138 nan 8.230 nan 0.000 0.433 93 K N 0.201 120.595 120.400 -0.010 0.000 2.505 93 K HA 0.110 4.431 4.320 0.000 0.000 0.192 93 K C 1.170 177.557 176.600 -0.354 0.000 1.025 93 K CA 0.803 57.045 56.287 -0.074 0.000 1.086 93 K CB 0.112 32.687 32.500 0.125 0.000 0.840 93 K HN 0.415 nan 8.250 nan 0.000 0.514 94 G N 1.231 109.880 108.800 -0.252 0.000 2.143 94 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 94 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 94 G C -0.271 174.397 174.900 -0.386 0.000 0.991 94 G CA 0.212 45.127 45.100 -0.308 0.000 0.689 94 G HN 0.259 nan 8.290 nan 0.000 0.522 95 Y N -0.490 119.808 120.300 -0.002 0.000 2.519 95 Y HA 0.796 5.346 4.550 0.000 0.000 0.324 95 Y C 1.170 177.059 175.900 -0.018 0.000 1.214 95 Y CA -1.110 56.986 58.100 -0.007 0.000 1.260 95 Y CB 0.886 39.339 38.460 -0.013 0.000 1.311 95 Y HN 0.084 nan 8.280 nan 0.000 0.505 96 R N 0.811 121.405 120.500 0.156 0.000 2.732 96 R HA 0.631 4.971 4.340 0.000 0.000 0.278 96 R C -1.748 174.540 176.300 -0.019 0.000 0.976 96 R CA -1.179 54.947 56.100 0.043 0.000 0.963 96 R CB 1.989 32.297 30.300 0.015 0.000 1.150 96 R HN 0.484 nan 8.270 nan 0.000 0.478 97 L N 3.195 124.384 121.223 -0.057 0.000 2.356 97 L HA 0.518 4.858 4.340 0.000 0.000 0.277 97 L C -1.169 175.603 176.870 -0.164 0.000 0.996 97 L CA -0.262 54.514 54.840 -0.108 0.000 0.822 97 L CB 1.516 43.535 42.059 -0.067 0.000 1.256 97 L HN 0.525 nan 8.230 nan 0.000 0.413 98 I N 4.442 124.860 120.570 -0.254 0.000 2.378 98 I HA 0.345 4.515 4.170 0.000 0.000 0.291 98 I C -0.716 175.267 176.117 -0.223 0.000 0.992 98 I CA -0.480 60.651 61.300 -0.280 0.000 1.154 98 I CB 1.493 39.222 38.000 -0.450 0.000 1.315 98 I HN 0.543 nan 8.210 nan 0.000 0.448 99 C N 6.319 125.504 119.300 -0.192 0.000 2.295 99 C HA 0.457 4.917 4.460 0.000 0.000 0.331 99 C C 0.382 175.259 174.990 -0.189 0.000 1.280 99 C CA -0.663 58.260 59.018 -0.158 0.000 1.746 99 C CB 0.789 28.451 27.740 -0.129 0.000 2.328 99 C HN 0.419 nan 8.230 nan 0.000 0.521 100 V N 6.580 126.417 119.914 -0.130 0.000 2.383 100 V HA 0.572 4.692 4.120 0.000 0.000 0.275 100 V C 0.132 176.186 176.094 -0.067 0.000 1.036 100 V CA 0.024 62.256 62.300 -0.113 0.000 0.889 100 V CB 0.741 32.532 31.823 -0.052 0.000 0.985 100 V HN 0.960 nan 8.190 nan 0.000 0.459 101 M N 4.476 124.026 119.600 -0.084 0.000 2.520 101 M HA 0.696 5.176 4.480 0.000 0.000 0.283 101 M C -3.195 173.194 176.300 0.148 0.000 1.237 101 M CA -2.154 53.160 55.300 0.023 0.000 0.885 101 M CB 2.457 35.065 32.600 0.015 0.000 1.727 101 M HN 0.185 nan 8.290 nan 0.000 0.468 102 P HA 0.095 nan 4.420 nan 0.000 0.263 102 P C 0.865 178.367 177.300 0.337 0.000 1.175 102 P CA 1.123 64.341 63.100 0.196 0.000 0.761 102 P CB 0.365 32.135 31.700 0.117 0.000 0.794 103 E N 2.385 122.728 120.200 0.239 0.000 2.187 103 E HA -0.350 4.000 4.350 0.000 0.000 0.199 103 E C 1.938 178.489 176.600 -0.082 0.000 1.004 103 E CA 2.373 58.726 56.400 -0.078 0.000 0.813 103 E CB -2.078 27.554 29.700 -0.114 0.000 0.736 103 E HN 0.645 nan 8.360 nan 0.000 0.468 104 N N 0.946 119.658 118.700 0.019 0.000 2.364 104 N HA -0.037 4.703 4.740 0.000 0.000 0.183 104 N C 1.812 177.352 175.510 0.051 0.000 1.022 104 N CA 1.647 54.709 53.050 0.020 0.000 0.883 104 N CB -0.905 37.603 38.487 0.034 0.000 0.965 104 N HN 0.812 nan 8.380 nan 0.000 0.438 105 T N -0.456 114.166 114.554 0.113 0.000 2.926 105 T HA 0.312 4.663 4.350 0.000 0.000 0.307 105 T C 0.604 175.370 174.700 0.110 0.000 1.059 105 T CA 0.120 62.299 62.100 0.130 0.000 1.122 105 T CB 0.271 69.236 68.868 0.162 0.000 0.972 105 T HN 0.720 nan 8.240 nan 0.000 0.545 106 S N 2.109 117.866 115.700 0.094 0.000 2.563 106 S HA 0.211 4.681 4.470 0.000 0.000 0.294 106 S C 2.037 176.683 174.600 0.077 0.000 1.279 106 S CA -0.375 57.870 58.200 0.074 0.000 1.069 106 S CB -0.248 62.996 63.200 0.074 0.000 0.828 106 S HN 1.498 nan 8.310 nan 0.000 0.497 107 V N 2.771 122.720 119.914 0.058 0.000 2.277 107 V HA -0.248 3.872 4.120 0.000 0.000 0.253 107 V C 2.933 179.062 176.094 0.058 0.000 1.067 107 V CA 3.504 65.839 62.300 0.060 0.000 1.047 107 V CB -2.394 29.452 31.823 0.038 0.000 0.649 107 V HN 1.155 nan 8.190 nan 0.000 0.447 108 E N 0.342 120.568 120.200 0.044 0.000 2.048 108 E HA -0.346 4.004 4.350 0.000 0.000 0.202 108 E C 2.323 178.940 176.600 0.028 0.000 1.021 108 E CA 1.903 58.320 56.400 0.028 0.000 0.825 108 E CB -0.683 29.025 29.700 0.014 0.000 0.756 108 E HN 0.800 nan 8.360 nan 0.000 0.454 109 R N -0.261 120.259 120.500 0.034 0.000 2.080 109 R HA -0.176 4.164 4.340 0.000 0.000 0.236 109 R C 2.860 179.192 176.300 0.052 0.000 1.137 109 R CA 1.923 58.044 56.100 0.035 0.000 0.943 109 R CB -0.430 29.900 30.300 0.051 0.000 0.846 109 R HN 0.643 nan 8.270 nan 0.000 0.431 110 R N 0.636 121.186 120.500 0.083 0.000 2.092 110 R HA -0.132 4.208 4.340 0.000 0.000 0.231 110 R C 2.374 178.721 176.300 0.078 0.000 1.119 110 R CA 1.760 57.918 56.100 0.097 0.000 0.970 110 R CB -0.686 29.731 30.300 0.196 0.000 0.864 110 R HN 0.198 nan 8.270 nan 0.000 0.440 111 Q N 1.333 121.175 119.800 0.071 0.000 2.170 111 Q HA -0.059 4.281 4.340 0.000 0.000 0.203 111 Q C 2.099 178.129 176.000 0.050 0.000 0.976 111 Q CA 1.586 57.422 55.803 0.054 0.000 0.858 111 Q CB -0.648 28.115 28.738 0.041 0.000 0.907 111 Q HN 0.428 nan 8.270 nan 0.000 0.433 112 L N -0.163 121.095 121.223 0.058 0.000 2.005 112 L HA -0.016 4.325 4.340 0.000 0.000 0.207 112 L C 2.540 179.501 176.870 0.150 0.000 1.072 112 L CA 1.728 56.622 54.840 0.090 0.000 0.744 112 L CB -0.523 41.580 42.059 0.072 0.000 0.895 112 L HN 0.514 nan 8.230 nan 0.000 0.433 113 L N -0.699 120.583 121.223 0.097 0.000 2.013 113 L HA -0.295 4.046 4.340 0.000 0.000 0.212 113 L C 2.530 179.454 176.870 0.091 0.000 1.073 113 L CA 1.720 56.611 54.840 0.084 0.000 0.753 113 L CB -0.594 41.473 42.059 0.014 0.000 0.890 113 L HN 0.362 nan 8.230 nan 0.000 0.432 114 E N -0.030 120.204 120.200 0.057 0.000 2.097 114 E HA -0.273 4.077 4.350 0.000 0.000 0.196 114 E C 2.100 178.722 176.600 0.036 0.000 1.000 114 E CA 1.783 58.206 56.400 0.038 0.000 0.804 114 E CB -0.213 29.510 29.700 0.038 0.000 0.740 114 E HN 0.495 nan 8.360 nan 0.000 0.454 115 L N -1.881 119.363 121.223 0.035 0.000 2.217 115 L HA -0.083 4.258 4.340 0.000 0.000 0.211 115 L C 1.820 178.640 176.870 -0.084 0.000 1.107 115 L CA 1.541 56.360 54.840 -0.034 0.000 0.783 115 L CB -0.696 41.321 42.059 -0.071 0.000 0.919 115 L HN 0.004 nan 8.230 nan 0.000 0.442 116 Y N 1.226 121.511 120.300 -0.024 0.000 2.578 116 Y HA 0.339 4.889 4.550 0.000 0.000 0.297 116 Y C 1.983 177.868 175.900 -0.025 0.000 1.176 116 Y CA 0.803 58.888 58.100 -0.026 0.000 1.315 116 Y CB 0.211 38.654 38.460 -0.028 0.000 1.031 116 Y HN 0.453 nan 8.280 nan 0.000 0.524 117 G N -0.916 107.941 108.800 0.095 0.000 2.201 117 G HA2 -0.180 3.780 3.960 0.000 0.000 0.212 117 G HA3 -0.180 3.780 3.960 0.000 0.000 0.212 117 G C 0.393 175.310 174.900 0.028 0.000 0.994 117 G CA -0.292 44.837 45.100 0.048 0.000 0.644 117 G HN 0.539 nan 8.290 nan 0.000 0.508 118 A N 0.211 123.050 122.820 0.031 0.000 2.483 118 A HA 0.610 4.930 4.320 0.000 0.000 0.238 118 A C 0.529 178.087 177.584 -0.043 0.000 1.070 118 A CA 0.596 52.621 52.037 -0.020 0.000 0.770 118 A CB 0.218 19.199 19.000 -0.032 0.000 1.008 118 A HN 0.560 nan 8.150 nan 0.000 0.497 119 Q N 0.325 120.076 119.800 -0.082 0.000 2.230 119 Q HA 0.606 4.946 4.340 0.000 0.000 0.248 119 Q C -0.933 174.973 176.000 -0.157 0.000 0.915 119 Q CA 0.002 55.747 55.803 -0.097 0.000 0.900 119 Q CB 1.744 30.422 28.738 -0.100 0.000 1.229 119 Q HN 0.679 nan 8.270 nan 0.000 0.439 120 I N 2.717 123.177 120.570 -0.183 0.000 2.433 120 I HA 0.436 4.606 4.170 0.000 0.000 0.292 120 I C -0.637 175.232 176.117 -0.413 0.000 1.001 120 I CA -0.661 60.423 61.300 -0.360 0.000 1.119 120 I CB 1.379 39.095 38.000 -0.474 0.000 1.289 120 I HN 0.431 nan 8.210 nan 0.000 0.438 121 I N 5.461 125.767 120.570 -0.439 0.000 2.474 121 I HA 0.387 4.557 4.170 0.000 0.000 0.294 121 I C -0.874 174.993 176.117 -0.417 0.000 1.005 121 I CA -0.502 60.622 61.300 -0.293 0.000 1.113 121 I CB 1.736 39.665 38.000 -0.118 0.000 1.289 121 I HN 0.306 nan 8.210 nan 0.000 0.436 122 F N 3.789 123.752 119.950 0.022 0.000 2.399 122 F HA 0.547 5.074 4.527 0.000 0.000 0.334 122 F C 1.172 176.987 175.800 0.024 0.000 1.097 122 F CA -0.071 57.942 58.000 0.021 0.000 1.076 122 F CB 1.233 40.245 39.000 0.020 0.000 1.162 122 F HN 0.639 nan 8.300 nan 0.000 0.495 123 S N 1.823 117.636 115.700 0.187 0.000 2.380 123 S HA 0.777 5.248 4.470 0.000 0.000 0.168 123 S C 0.786 175.456 174.600 0.118 0.000 1.296 123 S CA 0.638 58.908 58.200 0.116 0.000 2.072 123 S CB -0.256 62.990 63.200 0.077 0.000 0.456 123 S HN 0.793 nan 8.310 nan 0.000 0.388 124 A N -1.543 121.327 122.820 0.083 0.000 1.905 124 A HA 0.791 5.112 4.320 0.000 0.000 0.173 124 A C 0.915 178.523 177.584 0.041 0.000 1.379 124 A CA 0.737 52.809 52.037 0.058 0.000 2.322 124 A CB -0.640 18.386 19.000 0.044 0.000 2.641 124 A HN 1.818 nan 8.150 nan 0.000 1.109 130 N N 1.646 120.322 118.700 -0.040 0.000 2.036 130 N HA -0.164 4.576 4.740 0.000 0.000 0.195 130 N C 1.522 176.998 175.510 -0.056 0.000 1.037 130 N CA 2.432 55.439 53.050 -0.072 0.000 0.855 130 N CB -0.226 38.217 38.487 -0.073 0.000 1.033 130 N HN 0.638 nan 8.380 nan 0.000 0.423 131 T N -0.587 113.950 114.554 -0.027 0.000 2.897 131 T HA -0.005 4.345 4.350 0.000 0.000 0.271 131 T C 2.025 176.724 174.700 -0.002 0.000 1.084 131 T CA 1.105 63.195 62.100 -0.016 0.000 1.123 131 T CB -0.406 68.463 68.868 0.001 0.000 0.865 131 T HN 0.328 nan 8.240 nan 0.000 0.496 132 A N 1.484 124.311 122.820 0.011 0.000 1.877 132 A HA 0.010 4.330 4.320 0.000 0.000 0.216 132 A C 2.624 180.219 177.584 0.019 0.000 1.186 132 A CA 1.549 53.602 52.037 0.025 0.000 0.620 132 A CB -1.181 17.843 19.000 0.041 0.000 0.822 132 A HN 0.387 nan 8.150 nan 0.000 0.443 133 V N 0.006 119.926 119.914 0.011 0.000 2.252 133 V HA -0.326 3.794 4.120 0.000 0.000 0.249 133 V C 3.089 179.159 176.094 -0.040 0.000 1.056 133 V CA 2.244 64.550 62.300 0.010 0.000 1.022 133 V CB -1.412 30.406 31.823 -0.008 0.000 0.641 133 V HN 0.641 nan 8.190 nan 0.000 0.445 134 A N -0.095 122.687 122.820 -0.063 0.000 1.908 134 A HA -0.263 4.057 4.320 0.000 0.000 0.218 134 A C 2.389 179.957 177.584 -0.026 0.000 1.181 134 A CA 2.760 54.758 52.037 -0.064 0.000 0.627 134 A CB -1.079 17.884 19.000 -0.060 0.000 0.818 134 A HN 0.572 nan 8.150 nan 0.000 0.445 135 T N 0.354 114.905 114.554 -0.004 0.000 2.737 135 T HA 0.016 4.367 4.350 0.000 0.000 0.265 135 T C 2.240 176.961 174.700 0.035 0.000 1.038 135 T CA 1.588 63.701 62.100 0.022 0.000 1.144 135 T CB -0.580 68.307 68.868 0.032 0.000 0.866 135 T HN 0.615 nan 8.240 nan 0.000 0.434 136 A N 1.976 124.812 122.820 0.025 0.000 1.883 136 A HA -0.153 4.167 4.320 0.000 0.000 0.217 136 A C 2.319 179.927 177.584 0.040 0.000 1.186 136 A CA 1.589 53.645 52.037 0.032 0.000 0.624 136 A CB -0.518 18.498 19.000 0.027 0.000 0.822 136 A HN 0.261 nan 8.150 nan 0.000 0.444 137 K N -0.640 119.760 120.400 0.000 0.000 1.985 137 K HA -0.167 4.153 4.320 0.000 0.000 0.210 137 K C 2.333 178.935 176.600 0.003 0.000 1.047 137 K CA 1.997 58.268 56.287 -0.027 0.000 0.932 137 K CB -0.521 31.917 32.500 -0.104 0.000 0.716 137 K HN 0.524 nan 8.250 nan 0.000 0.439 138 E N 1.442 121.642 120.200 0.001 0.000 2.110 138 E HA -0.137 4.213 4.350 0.000 0.000 0.193 138 E C 2.196 178.821 176.600 0.042 0.000 0.988 138 E CA 1.329 57.735 56.400 0.009 0.000 0.804 138 E CB -0.686 29.016 29.700 0.003 0.000 0.745 138 E HN 0.359 nan 8.360 nan 0.000 0.458 139 L N -0.627 120.644 121.223 0.080 0.000 2.093 139 L HA -0.014 4.326 4.340 0.000 0.000 0.208 139 L C 2.986 179.991 176.870 0.224 0.000 1.085 139 L CA 1.129 56.067 54.840 0.164 0.000 0.755 139 L CB -0.180 42.023 42.059 0.240 0.000 0.904 139 L HN 0.475 nan 8.230 nan 0.000 0.435 140 A N -0.422 122.507 122.820 0.182 0.000 2.067 140 A HA 0.120 4.440 4.320 0.000 0.000 0.217 140 A C 1.736 179.378 177.584 0.097 0.000 1.156 140 A CA 0.840 52.995 52.037 0.196 0.000 0.683 140 A CB -0.364 18.724 19.000 0.147 0.000 0.808 140 A HN 0.305 nan 8.150 nan 0.000 0.455 141 A N -0.475 122.373 122.820 0.046 0.000 3.033 141 A HA 0.493 4.813 4.320 0.000 0.000 0.250 141 A C 0.838 178.418 177.584 -0.006 0.000 1.633 141 A CA 0.850 52.894 52.037 0.013 0.000 1.290 141 A CB -0.681 18.317 19.000 -0.004 0.000 1.048 141 A HN 0.291 nan 8.150 nan 0.000 0.648 142 T N -1.300 113.241 114.554 -0.021 0.000 3.786 142 T HA 0.036 4.386 4.350 0.000 0.000 0.312 142 T C 0.079 174.690 174.700 -0.149 0.000 0.902 142 T CA -0.209 61.849 62.100 -0.071 0.000 1.133 142 T CB -0.247 68.582 68.868 -0.065 0.000 1.109 142 T HN 0.458 nan 8.240 nan 0.000 0.521 143 N N 3.047 121.623 118.700 -0.208 0.000 2.437 143 N HA 0.320 5.060 4.740 0.000 0.000 0.259 143 N C -1.985 173.459 175.510 -0.111 0.000 0.983 143 N CA -2.291 50.569 53.050 -0.318 0.000 0.937 143 N CB 1.983 39.944 38.487 -0.877 0.000 1.122 143 N HN 0.028 nan 8.380 nan 0.000 0.499 144 P HA -0.110 nan 4.420 nan 0.000 0.221 144 P C 0.771 178.093 177.300 0.038 0.000 1.145 144 P CA 0.890 63.984 63.100 -0.010 0.000 0.795 144 P CB 0.448 32.136 31.700 -0.020 0.000 0.775 145 S N -2.301 113.423 115.700 0.040 0.000 2.575 145 S HA 0.058 4.528 4.470 0.000 0.000 0.215 145 S C -0.052 174.798 174.600 0.417 0.000 0.966 145 S CA -0.480 57.815 58.200 0.158 0.000 0.911 145 S CB -0.377 62.901 63.200 0.130 0.000 0.780 145 S HN 0.007 nan 8.310 nan 0.000 0.514 146 W N 1.887 123.184 121.300 -0.006 0.000 2.291 146 W HA 0.513 5.173 4.660 0.000 0.000 0.312 146 W C -0.907 175.599 176.519 -0.022 0.000 1.061 146 W CA -1.457 55.880 57.345 -0.012 0.000 1.296 146 W CB 0.542 29.997 29.460 -0.009 0.000 1.223 146 W HN -0.252 nan 8.180 nan 0.000 0.421 147 V N 6.017 126.011 119.914 0.134 0.000 2.347 147 V HA 0.275 4.395 4.120 0.000 0.000 0.280 147 V C 0.308 176.409 176.094 0.011 0.000 1.021 147 V CA -0.949 61.380 62.300 0.048 0.000 0.847 147 V CB 1.266 33.080 31.823 -0.015 0.000 0.990 147 V HN 0.468 nan 8.190 nan 0.000 0.444 148 M N 5.016 124.638 119.600 0.037 0.000 2.146 148 M HA 0.334 4.814 4.480 0.000 0.000 0.352 148 M C 0.454 176.787 176.300 0.055 0.000 1.343 148 M CA -0.072 55.251 55.300 0.038 0.000 1.115 148 M CB 0.831 33.462 32.600 0.051 0.000 1.657 148 M HN 0.624 nan 8.290 nan 0.000 0.471 149 L N 4.836 126.086 121.223 0.045 0.000 2.162 149 L HA 0.014 4.354 4.340 0.000 0.000 0.205 149 L C 0.205 177.164 176.870 0.148 0.000 1.086 149 L CA 0.374 55.243 54.840 0.048 0.000 0.778 149 L CB -0.179 41.869 42.059 -0.018 0.000 0.928 149 L HN 0.850 nan 8.230 nan 0.000 0.446 150 Y N 1.735 122.033 120.300 -0.004 0.000 2.908 150 Y HA -0.352 4.198 4.550 0.000 0.000 0.107 150 Y C 1.410 177.320 175.900 0.017 0.000 1.948 150 Y CA 0.162 58.285 58.100 0.038 0.000 1.029 150 Y CB -0.552 37.946 38.460 0.064 0.000 1.668 150 Y HN 0.431 nan 8.280 nan 0.000 0.326 151 Q N 1.272 120.856 119.800 -0.360 0.000 2.291 151 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 151 Q C 0.785 176.403 176.000 -0.636 0.000 0.976 151 Q CA 1.908 57.433 55.803 -0.463 0.000 0.875 151 Q CB -0.323 28.108 28.738 -0.511 0.000 0.927 151 Q HN 0.831 nan 8.270 nan 0.000 0.450 152 Y N 0.491 120.327 120.300 -0.774 0.000 2.561 152 Y HA 0.170 4.721 4.550 0.000 0.000 0.291 152 Y C 2.033 177.676 175.900 -0.430 0.000 1.141 152 Y CA 0.896 58.644 58.100 -0.587 0.000 1.303 152 Y CB 0.429 38.585 38.460 -0.506 0.000 1.015 152 Y HN 0.330 nan 8.280 nan 0.000 0.547 153 G N -1.657 106.895 108.800 -0.413 0.000 3.581 153 G HA2 -0.047 3.913 3.960 0.000 0.000 0.248 153 G HA3 -0.047 3.913 3.960 0.000 0.000 0.248 153 G C -0.188 174.783 174.900 0.118 0.000 1.037 153 G CA -0.333 44.834 45.100 0.112 0.000 0.902 153 G HN 0.031 nan 8.290 nan 0.000 0.512 154 N N 1.959 120.673 118.700 0.023 0.000 2.401 154 N HA 0.211 4.951 4.740 0.000 0.000 0.255 154 N C -1.222 174.306 175.510 0.031 0.000 1.110 154 N CA -2.070 51.012 53.050 0.054 0.000 0.949 154 N CB 2.190 40.691 38.487 0.024 0.000 1.110 154 N HN -0.106 nan 8.380 nan 0.000 0.490 155 P HA -0.160 nan 4.420 nan 0.000 0.219 155 P C 0.680 177.994 177.300 0.023 0.000 1.144 155 P CA 1.013 64.133 63.100 0.034 0.000 0.806 155 P CB 0.160 31.875 31.700 0.025 0.000 0.771 156 A N -0.160 122.667 122.820 0.012 0.000 2.014 156 A HA -0.190 4.130 4.320 0.000 0.000 0.218 156 A C 2.313 179.891 177.584 -0.010 0.000 1.163 156 A CA 1.527 53.563 52.037 -0.003 0.000 0.652 156 A CB -1.313 17.679 19.000 -0.013 0.000 0.808 156 A HN 0.179 nan 8.150 nan 0.000 0.449 157 N N 0.379 119.078 118.700 -0.001 0.000 2.028 157 N HA -0.145 4.595 4.740 0.000 0.000 0.194 157 N C 1.673 177.251 175.510 0.113 0.000 1.050 157 N CA 2.542 55.601 53.050 0.015 0.000 0.848 157 N CB -1.041 37.439 38.487 -0.012 0.000 1.038 157 N HN 0.292 nan 8.380 nan 0.000 0.423 158 T N 0.526 115.163 114.554 0.138 0.000 2.649 158 T HA -0.204 4.146 4.350 0.000 0.000 0.268 158 T C 1.250 176.059 174.700 0.182 0.000 1.036 158 T CA 1.970 64.186 62.100 0.194 0.000 1.157 158 T CB -0.696 68.244 68.868 0.120 0.000 0.861 158 T HN 0.377 nan 8.240 nan 0.000 0.445 159 D N 0.498 120.953 120.400 0.092 0.000 2.219 159 D HA -0.066 4.574 4.640 0.000 0.000 0.205 159 D C 2.289 178.618 176.300 0.048 0.000 0.970 159 D CA 1.240 55.292 54.000 0.087 0.000 0.851 159 D CB -0.242 40.577 40.800 0.032 0.000 0.943 159 D HN 0.485 nan 8.370 nan 0.000 0.488 160 S N -1.328 114.329 115.700 -0.071 0.000 2.447 160 S HA -0.148 4.322 4.470 0.000 0.000 0.233 160 S C 1.674 176.071 174.600 -0.338 0.000 1.006 160 S CA 0.726 58.792 58.200 -0.223 0.000 0.957 160 S CB -0.438 62.572 63.200 -0.317 0.000 0.773 160 S HN 0.407 nan 8.310 nan 0.000 0.507 161 H N -1.197 117.881 119.070 0.013 0.000 2.486 161 H HA 0.134 4.690 4.556 0.000 0.000 0.287 161 H C 1.717 177.005 175.328 -0.067 0.000 1.010 161 H CA 0.988 57.017 56.048 -0.031 0.000 1.324 161 H CB -0.544 29.224 29.762 0.011 0.000 1.446 161 H HN 0.572 nan 8.280 nan 0.000 0.537 162 Y N 1.207 121.532 120.300 0.042 0.000 2.274 162 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 162 Y C 1.935 177.760 175.900 -0.126 0.000 1.145 162 Y CA 1.285 59.404 58.100 0.031 0.000 1.203 162 Y CB -0.076 38.441 38.460 0.096 0.000 0.984 162 Y HN 0.095 nan 8.280 nan 0.000 0.533 163 C N -0.861 118.413 119.300 -0.044 0.000 3.070 163 C HA 0.462 4.922 4.460 0.000 0.000 0.280 163 C C 2.125 176.970 174.990 -0.242 0.000 1.264 163 C CA 0.444 59.380 59.018 -0.137 0.000 1.690 163 C CB -0.323 27.416 27.740 -0.002 0.000 2.049 163 C HN 0.735 nan 8.230 nan 0.000 0.636 164 G N 0.598 109.245 108.800 -0.256 0.000 2.485 164 G HA2 0.093 4.053 3.960 0.000 0.000 0.192 164 G HA3 0.093 4.053 3.960 0.000 0.000 0.192 164 G C 1.385 176.128 174.900 -0.261 0.000 1.368 164 G CA 0.978 45.939 45.100 -0.232 0.000 0.685 164 G HN 0.246 nan 8.290 nan 0.000 0.608 165 T N 1.514 115.967 114.554 -0.169 0.000 2.720 165 T HA -0.037 4.313 4.350 0.000 0.000 0.268 165 T C 2.361 176.904 174.700 -0.263 0.000 1.037 165 T CA 1.787 63.825 62.100 -0.103 0.000 1.144 165 T CB -0.650 68.294 68.868 0.126 0.000 0.864 165 T HN 0.362 nan 8.240 nan 0.000 0.444 166 G N 2.579 111.129 108.800 -0.416 0.000 2.484 166 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 166 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 166 G C -0.622 173.701 174.900 -0.962 0.000 1.219 166 G CA 0.620 45.369 45.100 -0.586 0.000 0.791 166 G HN 0.390 nan 8.290 nan 0.000 0.550 167 P HA -0.103 nan 4.420 nan 0.000 0.216 167 P C 1.477 178.529 177.300 -0.414 0.000 1.154 167 P CA 1.488 63.959 63.100 -1.049 0.000 0.865 167 P CB -0.056 31.172 31.700 -0.787 0.000 0.789 168 E N -0.916 119.085 120.200 -0.330 0.000 2.106 168 E HA -0.104 4.247 4.350 0.000 0.000 0.192 168 E C 2.116 178.635 176.600 -0.135 0.000 0.984 168 E CA 0.612 56.903 56.400 -0.182 0.000 0.806 168 E CB -0.458 29.161 29.700 -0.134 0.000 0.750 168 E HN 0.202 nan 8.360 nan 0.000 0.458 169 L N 0.289 121.426 121.223 -0.144 0.000 2.005 169 L HA -0.174 4.166 4.340 0.000 0.000 0.207 169 L C 2.512 179.333 176.870 -0.081 0.000 1.072 169 L CA 0.761 55.545 54.840 -0.094 0.000 0.744 169 L CB -0.311 41.686 42.059 -0.104 0.000 0.895 169 L HN 0.240 nan 8.230 nan 0.000 0.433 170 L N 0.062 121.267 121.223 -0.030 0.000 2.127 170 L HA -0.178 4.163 4.340 0.000 0.000 0.211 170 L C 2.537 179.379 176.870 -0.046 0.000 1.089 170 L CA 1.819 56.665 54.840 0.010 0.000 0.757 170 L CB -0.494 41.668 42.059 0.172 0.000 0.899 170 L HN 0.184 nan 8.230 nan 0.000 0.434 171 A N -1.303 121.476 122.820 -0.068 0.000 1.929 171 A HA -0.158 4.163 4.320 0.000 0.000 0.216 171 A C 1.920 179.452 177.584 -0.088 0.000 1.176 171 A CA 1.748 53.742 52.037 -0.072 0.000 0.628 171 A CB -0.502 18.451 19.000 -0.079 0.000 0.816 171 A HN 0.459 nan 8.150 nan 0.000 0.444 172 D N -1.364 118.970 120.400 -0.110 0.000 2.305 172 D HA 0.149 4.789 4.640 0.000 0.000 0.206 172 D C 0.345 176.492 176.300 -0.255 0.000 0.974 172 D CA 0.596 54.506 54.000 -0.150 0.000 0.871 172 D CB 0.359 41.081 40.800 -0.131 0.000 0.947 172 D HN 0.264 nan 8.370 nan 0.000 0.516 173 L N 1.170 122.251 121.223 -0.237 0.000 2.574 173 L HA 0.179 4.519 4.340 0.000 0.000 0.258 173 L C -1.915 174.856 176.870 -0.165 0.000 1.520 173 L CA -1.067 53.586 54.840 -0.311 0.000 0.775 173 L CB 1.896 43.732 42.059 -0.371 0.000 1.028 173 L HN -0.194 nan 8.230 nan 0.000 0.516 174 P HA -0.210 nan 4.420 nan 0.000 0.218 174 P C 0.936 178.207 177.300 -0.049 0.000 1.146 174 P CA 1.176 64.237 63.100 -0.066 0.000 0.813 174 P CB 0.125 31.794 31.700 -0.052 0.000 0.778 175 E N -0.118 120.049 120.200 -0.055 0.000 2.512 175 E HA -0.041 4.309 4.350 0.000 0.000 0.195 175 E C 0.887 177.497 176.600 0.016 0.000 1.083 175 E CA -0.480 55.916 56.400 -0.007 0.000 0.873 175 E CB -0.912 28.808 29.700 0.033 0.000 0.897 175 E HN 0.315 nan 8.360 nan 0.000 0.514 176 I N 2.746 123.311 120.570 -0.010 0.000 2.775 176 I HA -0.138 4.032 4.170 0.000 0.000 0.290 176 I C 1.055 177.202 176.117 0.050 0.000 1.203 176 I CA 0.946 62.269 61.300 0.039 0.000 1.433 176 I CB 0.816 38.836 38.000 0.033 0.000 1.354 176 I HN 0.096 nan 8.210 nan 0.000 0.579 177 T N 2.051 116.666 114.554 0.102 0.000 2.969 177 T HA 0.264 4.614 4.350 0.000 0.000 0.250 177 T C 0.121 174.651 174.700 -0.283 0.000 1.021 177 T CA -0.062 62.010 62.100 -0.047 0.000 1.003 177 T CB -0.053 68.839 68.868 0.040 0.000 1.040 177 T HN 0.694 nan 8.240 nan 0.000 0.492 178 H N -0.305 118.854 119.070 0.149 0.000 2.865 178 H HA 0.574 5.130 4.556 0.000 0.000 0.362 178 H C -2.047 173.432 175.328 0.250 0.000 1.114 178 H CA -0.934 55.212 56.048 0.164 0.000 1.208 178 H CB 1.797 31.630 29.762 0.118 0.000 1.727 178 H HN 0.265 nan 8.280 nan 0.000 0.534 179 F N 3.798 123.848 119.950 0.165 0.000 2.449 179 F HA 0.601 5.128 4.527 0.000 0.000 0.342 179 F C -1.179 174.697 175.800 0.126 0.000 1.127 179 F CA -0.802 57.277 58.000 0.132 0.000 0.975 179 F CB 0.770 39.828 39.000 0.097 0.000 1.146 179 F HN 0.275 nan 8.300 nan 0.000 0.444 180 V N 5.667 125.246 119.914 -0.559 0.000 2.459 180 V HA 0.916 5.036 4.120 0.000 0.000 0.295 180 V C -0.285 175.304 176.094 -0.842 0.000 1.029 180 V CA -0.491 61.489 62.300 -0.533 0.000 0.874 180 V CB 0.979 32.653 31.823 -0.249 0.000 0.985 180 V HN 0.965 nan 8.190 nan 0.000 0.438 181 A N 2.982 125.444 122.820 -0.597 0.000 2.609 181 A HA 0.904 5.224 4.320 0.000 0.000 0.291 181 A C -0.023 177.463 177.584 -0.164 0.000 1.096 181 A CA -0.145 51.660 52.037 -0.385 0.000 0.684 181 A CB 1.454 20.252 19.000 -0.336 0.000 1.282 181 A HN 1.171 nan 8.150 nan 0.000 0.412 182 G N -0.856 107.888 108.800 -0.093 0.000 2.539 182 G HA2 0.522 4.482 3.960 0.000 0.000 0.258 182 G HA3 0.522 4.482 3.960 0.000 0.000 0.258 182 G C -0.858 174.030 174.900 -0.019 0.000 1.202 182 G CA -0.191 44.882 45.100 -0.045 0.000 0.851 182 G HN 1.028 nan 8.290 nan 0.000 0.556 183 L N 2.071 123.288 121.223 -0.008 0.000 2.324 183 L HA 0.645 4.985 4.340 0.000 0.000 0.274 183 L C 0.732 177.600 176.870 -0.002 0.000 1.012 183 L CA 0.141 54.982 54.840 0.001 0.000 0.859 183 L CB 1.049 43.100 42.059 -0.012 0.000 1.224 183 L HN 0.639 nan 8.230 nan 0.000 0.429 184 G N 1.112 109.928 108.800 0.026 0.000 2.463 184 G HA2 0.045 4.005 3.960 0.000 0.000 0.211 184 G HA3 0.045 4.005 3.960 0.000 0.000 0.211 184 G C 0.935 175.921 174.900 0.143 0.000 1.881 184 G CA 0.734 45.878 45.100 0.073 0.000 0.722 184 G HN 0.488 nan 8.290 nan 0.000 0.709 185 T N -2.898 111.705 114.554 0.082 0.000 2.995 185 T HA 0.134 4.484 4.350 0.000 0.000 0.269 185 T C 1.467 176.219 174.700 0.086 0.000 1.091 185 T CA 2.235 64.364 62.100 0.049 0.000 1.128 185 T CB -0.120 68.552 68.868 -0.326 0.000 0.891 185 T HN 0.562 nan 8.240 nan 0.000 0.492 186 T N -0.979 113.614 114.554 0.065 0.000 5.695 186 T HA -0.155 4.195 4.350 0.000 0.000 0.271 186 T C 1.448 176.202 174.700 0.090 0.000 2.205 186 T CA 1.225 63.393 62.100 0.112 0.000 3.761 186 T CB -1.934 67.056 68.868 0.203 0.000 0.610 186 T HN 0.708 nan 8.240 nan 0.000 0.922 187 G N 0.664 109.495 108.800 0.052 0.000 2.553 187 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 187 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 187 G C 1.465 176.325 174.900 -0.067 0.000 1.195 187 G CA 2.196 47.349 45.100 0.089 0.000 0.779 187 G HN 0.632 nan 8.290 nan 0.000 0.577 188 T N 1.520 115.817 114.554 -0.429 0.000 2.607 188 T HA -0.137 4.213 4.350 0.000 0.000 0.267 188 T C 2.455 177.123 174.700 -0.054 0.000 1.049 188 T CA 1.431 63.110 62.100 -0.702 0.000 1.162 188 T CB -0.419 68.178 68.868 -0.451 0.000 0.863 188 T HN 0.165 nan 8.240 nan 0.000 0.424 189 L N 0.073 121.370 121.223 0.123 0.000 2.042 189 L HA -0.112 4.228 4.340 0.000 0.000 0.210 189 L C 2.823 179.811 176.870 0.196 0.000 1.076 189 L CA 0.948 55.945 54.840 0.262 0.000 0.749 189 L CB -0.582 41.602 42.059 0.209 0.000 0.893 189 L HN 0.238 nan 8.230 nan 0.000 0.432 190 M N -0.605 119.084 119.600 0.148 0.000 2.099 190 M HA -0.078 4.402 4.480 0.000 0.000 0.262 190 M C 2.344 178.746 176.300 0.170 0.000 1.067 190 M CA 1.967 57.350 55.300 0.139 0.000 1.124 190 M CB -1.789 30.885 32.600 0.124 0.000 1.353 190 M HN 0.302 nan 8.290 nan 0.000 0.410 191 G N -0.587 108.327 108.800 0.191 0.000 2.404 191 G HA2 -0.167 3.793 3.960 0.000 0.000 0.213 191 G HA3 -0.167 3.793 3.960 0.000 0.000 0.213 191 G C 1.588 176.631 174.900 0.239 0.000 1.189 191 G CA 1.405 46.675 45.100 0.283 0.000 0.796 191 G HN 0.500 nan 8.290 nan 0.000 0.532 192 T N -0.142 114.469 114.554 0.095 0.000 2.951 192 T HA 0.135 4.485 4.350 0.000 0.000 0.268 192 T C 2.409 177.069 174.700 -0.067 0.000 1.073 192 T CA 1.744 63.778 62.100 -0.110 0.000 1.134 192 T CB -0.465 68.097 68.868 -0.509 0.000 0.884 192 T HN 0.212 nan 8.240 nan 0.000 0.479 193 G N 1.346 110.184 108.800 0.063 0.000 2.459 193 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 193 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 193 G C 1.803 176.783 174.900 0.134 0.000 1.183 193 G CA 0.810 45.992 45.100 0.137 0.000 0.776 193 G HN 0.541 nan 8.290 nan 0.000 0.552 194 R N -0.626 119.992 120.500 0.197 0.000 2.096 194 R HA -0.042 4.298 4.340 0.000 0.000 0.235 194 R C 2.294 178.764 176.300 0.283 0.000 1.127 194 R CA 1.289 57.533 56.100 0.240 0.000 0.968 194 R CB -0.401 30.078 30.300 0.298 0.000 0.861 194 R HN 0.416 nan 8.270 nan 0.000 0.440 195 F N 1.068 121.087 119.950 0.116 0.000 2.084 195 F HA -0.162 4.365 4.527 0.000 0.000 0.296 195 F C 1.852 177.669 175.800 0.028 0.000 1.111 195 F CA 1.464 59.400 58.000 -0.105 0.000 1.224 195 F CB -0.192 38.553 39.000 -0.425 0.000 0.991 195 F HN -0.049 nan 8.300 nan 0.000 0.471 196 L N 0.013 121.230 121.223 -0.010 0.000 2.056 196 L HA -0.158 4.182 4.340 0.000 0.000 0.207 196 L C 2.620 179.427 176.870 -0.105 0.000 1.078 196 L CA 1.266 56.055 54.840 -0.085 0.000 0.749 196 L CB -0.678 41.376 42.059 -0.010 0.000 0.901 196 L HN 0.043 nan 8.230 nan 0.000 0.433 197 R N 0.027 120.500 120.500 -0.045 0.000 2.139 197 R HA -0.232 4.109 4.340 0.000 0.000 0.243 197 R C 2.158 178.388 176.300 -0.115 0.000 1.145 197 R CA 1.715 57.785 56.100 -0.050 0.000 0.976 197 R CB -0.275 30.022 30.300 -0.006 0.000 0.866 197 R HN 0.451 nan 8.270 nan 0.000 0.449 198 E N -0.439 119.654 120.200 -0.178 0.000 2.371 198 E HA -0.147 4.203 4.350 0.000 0.000 0.194 198 E C 0.641 176.913 176.600 -0.547 0.000 1.012 198 E CA 1.007 57.214 56.400 -0.322 0.000 0.860 198 E CB 0.251 29.774 29.700 -0.295 0.000 0.811 198 E HN 0.529 nan 8.360 nan 0.000 0.502 199 H N -1.063 117.787 119.070 -0.367 0.000 3.255 199 H HA 0.234 4.791 4.556 0.000 0.000 0.256 199 H C -0.309 174.884 175.328 -0.226 0.000 1.049 199 H CA 0.332 56.167 56.048 -0.354 0.000 1.202 199 H CB 1.890 31.289 29.762 -0.605 0.000 1.497 199 H HN 0.030 nan 8.280 nan 0.000 0.503 200 V N 0.367 120.227 119.914 -0.089 0.000 2.577 200 V HA 0.833 4.953 4.120 0.000 0.000 0.303 200 V C -0.652 175.402 176.094 -0.066 0.000 1.042 200 V CA -0.914 61.349 62.300 -0.062 0.000 0.872 200 V CB 1.277 33.072 31.823 -0.046 0.000 0.998 200 V HN 0.232 nan 8.190 nan 0.000 0.423 201 A N 4.448 127.233 122.820 -0.057 0.000 2.371 201 A HA 0.579 4.899 4.320 0.000 0.000 0.257 201 A C 0.849 178.402 177.584 -0.051 0.000 1.089 201 A CA 0.461 52.466 52.037 -0.054 0.000 0.794 201 A CB -0.430 18.542 19.000 -0.046 0.000 1.029 201 A HN 1.773 nan 8.150 nan 0.000 0.488 202 N N -1.337 117.334 118.700 -0.048 0.000 2.900 202 N HA -0.186 4.554 4.740 0.000 0.000 0.240 202 N C 0.094 175.555 175.510 -0.082 0.000 0.953 202 N CA 0.694 53.712 53.050 -0.054 0.000 0.950 202 N CB -1.649 36.807 38.487 -0.051 0.000 1.102 202 N HN 0.671 nan 8.380 nan 0.000 0.593 203 V N 0.907 120.777 119.914 -0.073 0.000 2.814 203 V HA 0.313 4.433 4.120 0.000 0.000 0.307 203 V C 0.627 176.674 176.094 -0.079 0.000 1.089 203 V CA 0.594 62.842 62.300 -0.087 0.000 1.212 203 V CB 0.654 32.457 31.823 -0.033 0.000 0.912 203 V HN 0.308 nan 8.190 nan 0.000 0.497 204 A N 7.455 130.189 122.820 -0.144 0.000 2.276 204 A HA 0.738 5.058 4.320 0.000 0.000 0.316 204 A C -0.661 176.995 177.584 0.120 0.000 1.229 204 A CA -0.587 51.434 52.037 -0.025 0.000 0.851 204 A CB 0.517 19.496 19.000 -0.035 0.000 1.165 204 A HN 0.747 nan 8.150 nan 0.000 0.513 205 I N 2.941 123.601 120.570 0.149 0.000 2.307 205 I HA 0.317 4.487 4.170 0.000 0.000 0.289 205 I C -0.432 175.787 176.117 0.170 0.000 1.021 205 I CA 0.020 61.453 61.300 0.222 0.000 1.224 205 I CB 1.673 39.814 38.000 0.235 0.000 1.376 205 I HN 0.293 nan 8.210 nan 0.000 0.470 206 V N 6.212 126.206 119.914 0.134 0.000 2.409 206 V HA 0.685 4.805 4.120 0.000 0.000 0.291 206 V C 0.318 176.437 176.094 0.043 0.000 1.020 206 V CA -0.802 61.563 62.300 0.108 0.000 0.848 206 V CB 1.497 33.389 31.823 0.116 0.000 0.990 206 V HN 0.781 nan 8.190 nan 0.000 0.430 207 A N 4.209 127.082 122.820 0.089 0.000 2.320 207 A HA 0.805 5.125 4.320 0.000 0.000 0.287 207 A C 0.444 178.070 177.584 0.072 0.000 1.181 207 A CA -0.119 51.957 52.037 0.066 0.000 0.831 207 A CB 0.652 19.717 19.000 0.108 0.000 1.102 207 A HN 1.268 nan 8.150 nan 0.000 0.513 208 A N 2.660 125.491 122.820 0.018 0.000 2.276 208 A HA 0.590 4.910 4.320 0.000 0.000 0.300 208 A C 0.012 177.614 177.584 0.029 0.000 1.235 208 A CA -0.323 51.737 52.037 0.038 0.000 0.867 208 A CB 0.187 19.176 19.000 -0.018 0.000 1.137 208 A HN 0.850 nan 8.150 nan 0.000 0.527 209 E N 3.756 123.988 120.200 0.054 0.000 2.241 209 E HA 0.447 4.797 4.350 0.000 0.000 0.263 209 E C -2.826 173.780 176.600 0.011 0.000 0.882 209 E CA -2.360 54.051 56.400 0.017 0.000 0.769 209 E CB 2.035 31.749 29.700 0.024 0.000 1.185 209 E HN 0.364 nan 8.360 nan 0.000 0.415 210 P HA -0.020 nan 4.420 nan 0.000 0.266 210 P C -0.679 176.607 177.300 -0.023 0.000 1.193 210 P CA 0.217 63.292 63.100 -0.042 0.000 0.770 210 P CB 0.454 32.106 31.700 -0.080 0.000 0.836 211 R N 1.542 122.037 120.500 -0.008 0.000 2.734 211 R HA 0.061 4.402 4.340 0.000 0.000 0.266 211 R C 0.232 176.558 176.300 0.044 0.000 1.044 211 R CA -0.055 56.062 56.100 0.028 0.000 1.128 211 R CB -0.089 30.225 30.300 0.023 0.000 1.010 211 R HN 0.481 nan 8.270 nan 0.000 0.461 212 Y N 0.929 121.209 120.300 -0.034 0.000 2.717 212 Y HA -0.034 4.516 4.550 0.000 0.000 0.330 212 Y C 1.509 177.386 175.900 -0.037 0.000 1.217 212 Y CA 1.986 60.065 58.100 -0.035 0.000 1.506 212 Y CB 0.593 39.035 38.460 -0.029 0.000 1.268 212 Y HN 0.894 nan 8.280 nan 0.000 0.561 213 G N 3.321 112.197 108.800 0.127 0.000 2.579 213 G HA2 -0.264 3.697 3.960 0.000 0.000 0.222 213 G HA3 -0.264 3.697 3.960 0.000 0.000 0.222 213 G C -0.129 174.764 174.900 -0.012 0.000 1.201 213 G CA 0.138 45.292 45.100 0.090 0.000 0.710 213 G HN 0.601 nan 8.290 nan 0.000 0.516 214 E N 2.107 122.292 120.200 -0.025 0.000 2.166 214 E HA 0.462 4.813 4.350 0.000 0.000 0.279 214 E C 0.803 177.339 176.600 -0.107 0.000 1.095 214 E CA 0.096 56.459 56.400 -0.063 0.000 0.888 214 E CB 0.973 30.639 29.700 -0.057 0.000 1.041 214 E HN 0.567 nan 8.360 nan 0.000 0.414 215 G N 2.058 110.775 108.800 -0.139 0.000 2.442 215 G HA2 0.309 4.269 3.960 0.000 0.000 0.249 215 G HA3 0.309 4.269 3.960 0.000 0.000 0.249 215 G C -0.341 174.421 174.900 -0.231 0.000 1.263 215 G CA -0.351 44.631 45.100 -0.196 0.000 0.846 215 G HN 0.328 nan 8.290 nan 0.000 0.555 216 V N 3.204 122.990 119.914 -0.213 0.000 2.525 216 V HA 0.206 4.326 4.120 0.000 0.000 0.299 216 V C -0.727 175.270 176.094 -0.161 0.000 1.034 216 V CA -0.931 61.252 62.300 -0.197 0.000 0.863 216 V CB 1.198 32.951 31.823 -0.118 0.000 0.999 216 V HN 0.705 nan 8.190 nan 0.000 0.423 217 Y N 3.765 124.034 120.300 -0.051 0.000 2.810 217 Y HA 0.247 4.797 4.550 0.000 0.000 0.332 217 Y C 1.381 177.295 175.900 0.022 0.000 1.243 217 Y CA 1.576 59.694 58.100 0.029 0.000 1.537 217 Y CB 0.387 38.935 38.460 0.146 0.000 1.265 217 Y HN 0.990 nan 8.280 nan 0.000 0.572 218 A N 0.752 123.695 122.820 0.205 0.000 3.242 218 A HA -0.231 4.089 4.320 0.000 0.000 0.229 218 A C -0.291 177.338 177.584 0.076 0.000 0.719 218 A CA 0.476 52.598 52.037 0.142 0.000 1.488 218 A CB -1.650 17.432 19.000 0.137 0.000 1.153 218 A HN 0.442 nan 8.150 nan 0.000 0.681 219 L N 0.560 121.802 121.223 0.033 0.000 2.379 219 L HA 0.735 5.075 4.340 0.000 0.000 0.269 219 L C 0.777 177.632 176.870 -0.026 0.000 1.084 219 L CA 0.129 54.968 54.840 -0.003 0.000 0.802 219 L CB 1.139 43.181 42.059 -0.028 0.000 1.175 219 L HN 0.479 nan 8.230 nan 0.000 0.448 220 R N 1.343 121.820 120.500 -0.040 0.000 2.673 220 R HA 0.370 4.710 4.340 0.000 0.000 0.281 220 R C -0.764 175.470 176.300 -0.111 0.000 0.991 220 R CA -0.869 55.186 56.100 -0.076 0.000 0.896 220 R CB 1.928 32.197 30.300 -0.052 0.000 1.201 220 R HN 0.545 nan 8.270 nan 0.000 0.457 221 N N 3.236 121.842 118.700 -0.157 0.000 2.455 221 N HA 0.073 4.813 4.740 0.000 0.000 0.280 221 N C 0.741 176.140 175.510 -0.184 0.000 1.055 221 N CA -0.237 52.717 53.050 -0.160 0.000 0.961 221 N CB 1.086 39.459 38.487 -0.190 0.000 1.121 221 N HN 0.545 nan 8.380 nan 0.000 0.476 222 M N 1.699 121.192 119.600 -0.178 0.000 2.446 222 M HA -0.086 4.394 4.480 0.000 0.000 0.263 222 M C 0.368 176.591 176.300 -0.129 0.000 1.066 222 M CA 1.032 56.193 55.300 -0.230 0.000 1.087 222 M CB -0.492 31.910 32.600 -0.330 0.000 1.406 222 M HN 0.512 nan 8.290 nan 0.000 0.459 223 D N -0.334 120.036 120.400 -0.050 0.000 2.333 223 D HA -0.036 4.604 4.640 0.000 0.000 0.208 223 D C 1.792 178.123 176.300 0.052 0.000 0.984 223 D CA 0.477 54.521 54.000 0.074 0.000 0.873 223 D CB 0.251 41.189 40.800 0.230 0.000 0.935 223 D HN 0.486 nan 8.370 nan 0.000 0.521 224 E N 0.718 120.768 120.200 -0.251 0.000 2.011 224 E HA 0.065 4.415 4.350 0.000 0.000 0.191 224 E C 1.295 177.789 176.600 -0.177 0.000 0.979 224 E CA 0.567 56.660 56.400 -0.510 0.000 0.822 224 E CB 0.084 29.311 29.700 -0.788 0.000 0.782 224 E HN 0.113 nan 8.360 nan 0.000 0.459 225 G N -0.433 108.280 108.800 -0.144 0.000 2.543 225 G HA2 0.187 4.147 3.960 0.000 0.000 0.267 225 G HA3 0.187 4.147 3.960 0.000 0.000 0.267 225 G C -0.820 174.088 174.900 0.014 0.000 1.406 225 G CA -0.739 44.337 45.100 -0.040 0.000 1.048 225 G HN 0.255 nan 8.290 nan 0.000 0.548 226 F N 0.299 120.195 119.950 -0.091 0.000 2.579 226 F HA 0.071 4.598 4.527 0.000 0.000 0.397 226 F C 0.835 176.586 175.800 -0.081 0.000 1.027 226 F CA -0.092 57.865 58.000 -0.071 0.000 1.217 226 F CB 0.298 39.245 39.000 -0.088 0.000 0.986 226 F HN 0.059 nan 8.300 nan 0.000 0.551 227 V N 9.190 128.756 119.914 -0.581 0.000 2.479 227 V HA 0.096 4.216 4.120 0.000 0.000 0.281 227 V C -1.787 174.016 176.094 -0.485 0.000 1.031 227 V CA -1.322 60.719 62.300 -0.433 0.000 1.038 227 V CB 0.275 31.933 31.823 -0.275 0.000 0.981 227 V HN 0.636 nan 8.190 nan 0.000 0.478 228 P HA 0.083 nan 4.420 nan 0.000 0.266 228 P C 0.551 177.926 177.300 0.126 0.000 1.195 228 P CA -0.025 63.134 63.100 0.099 0.000 0.768 228 P CB 0.646 32.487 31.700 0.235 0.000 0.838 229 E N 1.499 121.848 120.200 0.247 0.000 2.219 229 E HA -0.164 4.187 4.350 0.000 0.000 0.198 229 E C 1.390 178.094 176.600 0.174 0.000 0.998 229 E CA 1.113 57.648 56.400 0.225 0.000 0.818 229 E CB -0.525 29.383 29.700 0.346 0.000 0.741 229 E HN 0.456 nan 8.360 nan 0.000 0.477 230 L N -0.285 121.043 121.223 0.176 0.000 2.478 230 L HA -0.023 4.318 4.340 0.000 0.000 0.223 230 L C 0.583 177.549 176.870 0.160 0.000 1.140 230 L CA -0.057 54.868 54.840 0.142 0.000 0.842 230 L CB -0.128 42.004 42.059 0.121 0.000 0.953 230 L HN 0.210 nan 8.230 nan 0.000 0.452 231 Y N 1.313 121.636 120.300 0.038 0.000 2.402 231 Y HA 0.070 4.620 4.550 0.000 0.000 0.333 231 Y C -0.127 175.785 175.900 0.020 0.000 1.076 231 Y CA -0.350 57.766 58.100 0.026 0.000 1.299 231 Y CB 0.580 39.044 38.460 0.006 0.000 1.197 231 Y HN -0.084 nan 8.280 nan 0.000 0.517 232 D N 8.823 128.960 120.400 -0.438 0.000 2.462 232 D HA 0.272 4.912 4.640 0.000 0.000 0.245 232 D C -2.151 173.783 176.300 -0.611 0.000 1.122 232 D CA -2.465 51.294 54.000 -0.403 0.000 0.864 232 D CB 2.033 42.732 40.800 -0.167 0.000 1.098 232 D HN 0.310 nan 8.370 nan 0.000 0.541 233 P HA -0.124 nan 4.420 nan 0.000 0.215 233 P C 1.234 178.414 177.300 -0.200 0.000 1.153 233 P CA 1.785 64.616 63.100 -0.450 0.000 0.853 233 P CB 0.249 31.816 31.700 -0.222 0.000 0.788 234 E N 0.088 120.201 120.200 -0.146 0.000 2.171 234 E HA -0.221 4.129 4.350 0.000 0.000 0.197 234 E C 1.834 178.406 176.600 -0.048 0.000 0.997 234 E CA 1.525 57.881 56.400 -0.074 0.000 0.810 234 E CB -1.524 28.141 29.700 -0.058 0.000 0.738 234 E HN 0.122 nan 8.360 nan 0.000 0.467 235 I N 0.182 120.717 120.570 -0.059 0.000 2.179 235 I HA -0.047 4.123 4.170 0.000 0.000 0.242 235 I C 1.566 177.704 176.117 0.034 0.000 1.088 235 I CA 0.557 61.856 61.300 -0.002 0.000 1.357 235 I CB -1.144 36.862 38.000 0.011 0.000 1.051 235 I HN 0.249 nan 8.210 nan 0.000 0.409 236 L N 0.647 121.889 121.223 0.033 0.000 2.426 236 L HA 0.036 4.376 4.340 0.000 0.000 0.271 236 L C 1.586 178.499 176.870 0.072 0.000 1.169 236 L CA -0.001 54.890 54.840 0.085 0.000 0.836 236 L CB 0.628 42.756 42.059 0.116 0.000 1.112 236 L HN 0.034 nan 8.230 nan 0.000 0.465 237 T N 1.444 116.052 114.554 0.090 0.000 3.044 237 T HA 0.276 4.627 4.350 0.000 0.000 0.255 237 T C 0.303 175.054 174.700 0.084 0.000 1.073 237 T CA 0.736 62.882 62.100 0.077 0.000 1.125 237 T CB 0.316 69.234 68.868 0.084 0.000 0.908 237 T HN 0.729 nan 8.240 nan 0.000 0.480 238 A N 0.611 123.494 122.820 0.105 0.000 2.599 238 A HA 0.756 5.076 4.320 0.000 0.000 0.294 238 A C -1.538 176.120 177.584 0.123 0.000 1.055 238 A CA -0.904 51.195 52.037 0.104 0.000 0.683 238 A CB 1.139 20.209 19.000 0.116 0.000 1.278 238 A HN 0.199 nan 8.150 nan 0.000 0.412 239 R N 0.494 121.058 120.500 0.107 0.000 2.337 239 R HA 0.412 4.752 4.340 0.000 0.000 0.319 239 R C -1.726 174.641 176.300 0.113 0.000 0.954 239 R CA -0.250 55.920 56.100 0.117 0.000 0.840 239 R CB 1.408 31.764 30.300 0.092 0.000 1.164 239 R HN 0.675 nan 8.270 nan 0.000 0.472 240 Y N 1.887 122.208 120.300 0.036 0.000 2.452 240 Y HA 0.152 4.702 4.550 0.000 0.000 0.348 240 Y C 0.125 176.051 175.900 0.043 0.000 0.985 240 Y CA 0.242 58.366 58.100 0.040 0.000 1.214 240 Y CB 1.038 39.519 38.460 0.035 0.000 1.136 240 Y HN 0.555 nan 8.280 nan 0.000 0.523 241 S N 3.627 119.389 115.700 0.104 0.000 2.549 241 S HA 0.349 4.819 4.470 0.000 0.000 0.283 241 S C -0.663 174.042 174.600 0.174 0.000 1.320 241 S CA -0.440 57.818 58.200 0.096 0.000 1.058 241 S CB 0.571 63.791 63.200 0.033 0.000 0.882 241 S HN 0.439 nan 8.310 nan 0.000 0.498 242 V N 2.409 122.384 119.914 0.101 0.000 2.668 242 V HA 0.562 4.683 4.120 0.000 0.000 0.304 242 V C 0.653 176.714 176.094 -0.054 0.000 1.071 242 V CA -0.870 61.454 62.300 0.040 0.000 0.894 242 V CB 1.880 33.735 31.823 0.054 0.000 1.008 242 V HN 0.958 nan 8.190 nan 0.000 0.425 243 G N 2.122 110.853 108.800 -0.115 0.000 2.572 243 G HA2 0.490 4.451 3.960 0.000 0.000 0.261 243 G HA3 0.490 4.451 3.960 0.000 0.000 0.261 243 G C 1.046 175.869 174.900 -0.128 0.000 1.197 243 G CA 0.220 45.258 45.100 -0.103 0.000 0.870 243 G HN 1.080 nan 8.290 nan 0.000 0.548 244 A N 0.410 123.166 122.820 -0.107 0.000 1.902 244 A HA -0.023 4.297 4.320 0.000 0.000 0.217 244 A C 2.506 180.016 177.584 -0.123 0.000 1.181 244 A CA 1.866 53.833 52.037 -0.116 0.000 0.623 244 A CB -0.539 18.397 19.000 -0.106 0.000 0.818 244 A HN 0.556 nan 8.150 nan 0.000 0.443 245 V N 0.687 120.534 119.914 -0.112 0.000 2.427 245 V HA -0.224 3.896 4.120 0.000 0.000 0.248 245 V C 2.068 178.082 176.094 -0.133 0.000 1.051 245 V CA 2.187 64.424 62.300 -0.106 0.000 1.048 245 V CB -0.720 31.056 31.823 -0.079 0.000 0.666 245 V HN 0.536 nan 8.190 nan 0.000 0.456 246 D N 0.498 120.779 120.400 -0.199 0.000 2.144 246 D HA -0.099 4.541 4.640 0.000 0.000 0.200 246 D C 2.249 178.426 176.300 -0.204 0.000 0.978 246 D CA 1.537 55.367 54.000 -0.283 0.000 0.833 246 D CB -0.128 40.217 40.800 -0.758 0.000 0.961 246 D HN 0.455 nan 8.370 nan 0.000 0.470 247 A N 1.054 123.763 122.820 -0.187 0.000 1.902 247 A HA -0.133 4.187 4.320 0.000 0.000 0.217 247 A C 2.413 179.919 177.584 -0.130 0.000 1.181 247 A CA 1.519 53.475 52.037 -0.134 0.000 0.623 247 A CB -0.793 18.129 19.000 -0.130 0.000 0.818 247 A HN 0.206 nan 8.150 nan 0.000 0.443 248 V N 0.660 120.486 119.914 -0.146 0.000 2.453 248 V HA -0.186 3.935 4.120 0.000 0.000 0.247 248 V C 2.497 178.518 176.094 -0.121 0.000 1.048 248 V CA 2.402 64.596 62.300 -0.177 0.000 1.049 248 V CB -0.678 31.029 31.823 -0.193 0.000 0.672 248 V HN 0.722 nan 8.190 nan 0.000 0.457 249 R N -0.475 119.973 120.500 -0.087 0.000 2.092 249 R HA -0.151 4.189 4.340 0.000 0.000 0.231 249 R C 2.312 178.600 176.300 -0.019 0.000 1.119 249 R CA 1.616 57.687 56.100 -0.048 0.000 0.970 249 R CB -0.406 29.868 30.300 -0.043 0.000 0.864 249 R HN 0.366 nan 8.270 nan 0.000 0.440 250 R N 0.289 120.779 120.500 -0.016 0.000 2.092 250 R HA 0.001 4.341 4.340 0.000 0.000 0.231 250 R C 2.208 178.518 176.300 0.017 0.000 1.119 250 R CA 2.200 58.308 56.100 0.013 0.000 0.970 250 R CB -0.738 29.581 30.300 0.033 0.000 0.864 250 R HN 0.320 nan 8.270 nan 0.000 0.440 251 T N 0.232 114.784 114.554 -0.003 0.000 2.777 251 T HA -0.090 4.260 4.350 0.000 0.000 0.266 251 T C 1.732 176.523 174.700 0.151 0.000 1.040 251 T CA 1.272 63.402 62.100 0.051 0.000 1.141 251 T CB -0.136 68.730 68.868 -0.004 0.000 0.868 251 T HN 0.244 nan 8.240 nan 0.000 0.444 252 R N 1.008 121.576 120.500 0.114 0.000 2.096 252 R HA -0.079 4.261 4.340 0.000 0.000 0.235 252 R C 2.530 178.903 176.300 0.122 0.000 1.127 252 R CA 1.430 57.622 56.100 0.154 0.000 0.968 252 R CB -0.205 30.142 30.300 0.078 0.000 0.861 252 R HN 0.523 nan 8.270 nan 0.000 0.440 253 E N 0.495 120.738 120.200 0.072 0.000 2.106 253 E HA -0.169 4.181 4.350 0.000 0.000 0.192 253 E C 1.840 178.496 176.600 0.094 0.000 0.984 253 E CA 0.691 57.132 56.400 0.068 0.000 0.806 253 E CB -0.039 29.680 29.700 0.031 0.000 0.750 253 E HN 0.086 nan 8.360 nan 0.000 0.458 254 L N 0.550 121.820 121.223 0.078 0.000 1.994 254 L HA -0.148 4.192 4.340 0.000 0.000 0.208 254 L C 2.313 179.227 176.870 0.073 0.000 1.071 254 L CA 1.501 56.377 54.840 0.061 0.000 0.745 254 L CB -0.701 41.391 42.059 0.054 0.000 0.892 254 L HN 0.086 nan 8.230 nan 0.000 0.431 255 V N -1.034 118.950 119.914 0.116 0.000 2.343 255 V HA -0.341 3.779 4.120 0.000 0.000 0.247 255 V C 2.564 178.685 176.094 0.044 0.000 1.051 255 V CA 2.308 64.660 62.300 0.087 0.000 1.036 255 V CB -0.558 31.339 31.823 0.123 0.000 0.654 255 V HN 0.843 nan 8.190 nan 0.000 0.451 256 H N -0.209 118.862 119.070 0.001 0.000 2.357 256 H HA -0.103 4.454 4.556 0.000 0.000 0.301 256 H C 2.207 177.519 175.328 -0.026 0.000 1.082 256 H CA 2.483 58.520 56.048 -0.018 0.000 1.342 256 H CB -0.068 29.691 29.762 -0.006 0.000 1.389 256 H HN 0.492 nan 8.280 nan 0.000 0.511 257 T N -0.426 114.184 114.554 0.094 0.000 3.031 257 T HA 0.035 4.385 4.350 0.000 0.000 0.254 257 T C 1.142 175.814 174.700 -0.048 0.000 1.060 257 T CA 0.818 62.935 62.100 0.029 0.000 1.135 257 T CB 0.295 69.195 68.868 0.053 0.000 0.896 257 T HN 0.311 nan 8.240 nan 0.000 0.472 258 E N -0.128 120.048 120.200 -0.040 0.000 2.572 258 E HA 0.269 4.619 4.350 0.000 0.000 0.220 258 E C 1.420 177.987 176.600 -0.055 0.000 0.945 258 E CA 0.375 56.736 56.400 -0.065 0.000 1.070 258 E CB 0.815 30.481 29.700 -0.058 0.000 1.090 258 E HN 0.453 nan 8.360 nan 0.000 0.506 259 G N 2.191 110.964 108.800 -0.046 0.000 2.155 259 G HA2 -0.286 3.675 3.960 0.000 0.000 0.257 259 G HA3 -0.286 3.675 3.960 0.000 0.000 0.257 259 G C 0.353 175.255 174.900 0.004 0.000 0.983 259 G CA 0.408 45.483 45.100 -0.041 0.000 0.676 259 G HN 0.263 nan 8.290 nan 0.000 0.528 260 I N 0.570 121.157 120.570 0.029 0.000 2.304 260 I HA 0.375 4.546 4.170 0.000 0.000 0.291 260 I C -0.075 176.116 176.117 0.124 0.000 1.018 260 I CA -0.888 60.451 61.300 0.066 0.000 1.260 260 I CB 0.896 38.924 38.000 0.047 0.000 1.390 260 I HN 0.027 nan 8.210 nan 0.000 0.475 261 F N 7.711 127.595 119.950 -0.110 0.000 2.351 261 F HA 0.624 5.151 4.527 0.000 0.000 0.362 261 F C 0.242 175.944 175.800 -0.164 0.000 1.131 261 F CA -1.098 56.767 58.000 -0.226 0.000 1.187 261 F CB 0.167 38.881 39.000 -0.476 0.000 1.434 261 F HN 0.438 nan 8.300 nan 0.000 0.553 262 A N 3.566 126.284 122.820 -0.170 0.000 2.299 262 A HA 0.796 5.116 4.320 0.000 0.000 0.332 262 A C 0.347 177.799 177.584 -0.220 0.000 1.131 262 A CA -0.270 51.668 52.037 -0.165 0.000 0.844 262 A CB 0.477 19.449 19.000 -0.048 0.000 1.251 262 A HN 0.838 nan 8.150 nan 0.000 0.486 263 G N -0.621 108.081 108.800 -0.164 0.000 2.651 263 G HA2 0.407 4.368 3.960 0.000 0.000 0.260 263 G HA3 0.407 4.368 3.960 0.000 0.000 0.260 263 G C 0.586 175.226 174.900 -0.433 0.000 1.216 263 G CA -0.341 44.558 45.100 -0.335 0.000 0.913 263 G HN 0.498 nan 8.290 nan 0.000 0.535 264 I N 0.774 120.883 120.570 -0.769 0.000 2.264 264 I HA -0.208 3.962 4.170 0.000 0.000 0.248 264 I C 3.098 179.070 176.117 -0.241 0.000 1.111 264 I CA 2.030 63.077 61.300 -0.422 0.000 1.382 264 I CB -0.258 37.529 38.000 -0.355 0.000 1.060 264 I HN 0.565 nan 8.210 nan 0.000 0.418 265 S N -0.989 114.586 115.700 -0.209 0.000 2.419 265 S HA -0.217 4.253 4.470 0.000 0.000 0.235 265 S C 2.015 176.563 174.600 -0.086 0.000 1.019 265 S CA 1.816 59.957 58.200 -0.099 0.000 0.982 265 S CB -1.128 62.048 63.200 -0.039 0.000 0.789 265 S HN 0.463 nan 8.310 nan 0.000 0.490 266 T N 1.743 116.239 114.554 -0.096 0.000 2.821 266 T HA 0.075 4.425 4.350 0.000 0.000 0.267 266 T C 2.042 176.707 174.700 -0.059 0.000 1.046 266 T CA 1.247 63.309 62.100 -0.063 0.000 1.139 266 T CB -1.101 67.739 68.868 -0.046 0.000 0.871 266 T HN 0.643 nan 8.240 nan 0.000 0.454 267 G N 1.216 109.973 108.800 -0.073 0.000 2.442 267 G HA2 -0.098 3.863 3.960 0.000 0.000 0.219 267 G HA3 -0.098 3.863 3.960 0.000 0.000 0.219 267 G C 1.791 176.669 174.900 -0.036 0.000 1.141 267 G CA 0.937 46.004 45.100 -0.053 0.000 0.763 267 G HN 0.584 nan 8.290 nan 0.000 0.554 268 A N 0.048 122.835 122.820 -0.054 0.000 1.898 268 A HA 0.112 4.432 4.320 0.000 0.000 0.216 268 A C 2.600 180.171 177.584 -0.021 0.000 1.181 268 A CA 1.726 53.744 52.037 -0.031 0.000 0.620 268 A CB -0.581 18.391 19.000 -0.045 0.000 0.819 268 A HN 0.248 nan 8.150 nan 0.000 0.442 269 V N 0.018 119.899 119.914 -0.055 0.000 2.343 269 V HA -0.233 3.887 4.120 0.000 0.000 0.247 269 V C 2.480 178.511 176.094 -0.104 0.000 1.051 269 V CA 1.793 64.039 62.300 -0.090 0.000 1.036 269 V CB -0.652 31.113 31.823 -0.097 0.000 0.654 269 V HN 0.603 nan 8.190 nan 0.000 0.451 270 L N -0.586 120.598 121.223 -0.065 0.000 2.017 270 L HA -0.250 4.090 4.340 0.000 0.000 0.208 270 L C 2.604 179.411 176.870 -0.104 0.000 1.073 270 L CA 2.347 57.148 54.840 -0.065 0.000 0.745 270 L CB -0.568 41.475 42.059 -0.026 0.000 0.894 270 L HN 0.466 nan 8.230 nan 0.000 0.432 271 H N -0.336 118.638 119.070 -0.160 0.000 2.353 271 H HA -0.200 4.356 4.556 0.000 0.000 0.298 271 H C 2.056 177.119 175.328 -0.441 0.000 1.103 271 H CA 2.029 57.957 56.048 -0.200 0.000 1.293 271 H CB 0.035 29.723 29.762 -0.122 0.000 1.372 271 H HN 0.448 nan 8.280 nan 0.000 0.501 272 A N 0.507 123.045 122.820 -0.470 0.000 1.873 272 A HA -0.028 4.292 4.320 0.000 0.000 0.215 272 A C 2.622 179.782 177.584 -0.707 0.000 1.186 272 A CA 1.627 53.107 52.037 -0.928 0.000 0.616 272 A CB -1.320 17.439 19.000 -0.401 0.000 0.823 272 A HN 0.592 nan 8.150 nan 0.000 0.442 273 A N -0.481 122.115 122.820 -0.373 0.000 1.940 273 A HA -0.052 4.268 4.320 0.000 0.000 0.219 273 A C 2.197 179.627 177.584 -0.257 0.000 1.176 273 A CA 1.547 53.439 52.037 -0.243 0.000 0.631 273 A CB -0.536 18.386 19.000 -0.130 0.000 0.814 273 A HN 0.472 nan 8.150 nan 0.000 0.446 274 L N -1.101 119.945 121.223 -0.295 0.000 2.072 274 L HA -0.044 4.296 4.340 0.000 0.000 0.205 274 L C 2.841 179.554 176.870 -0.261 0.000 1.079 274 L CA 0.869 55.569 54.840 -0.234 0.000 0.752 274 L CB -0.735 41.201 42.059 -0.204 0.000 0.906 274 L HN 0.499 nan 8.230 nan 0.000 0.436 275 G N -0.322 108.224 108.800 -0.424 0.000 2.480 275 G HA2 -0.248 3.713 3.960 0.000 0.000 0.216 275 G HA3 -0.248 3.713 3.960 0.000 0.000 0.216 275 G C 1.578 176.425 174.900 -0.088 0.000 1.200 275 G CA 1.032 45.999 45.100 -0.222 0.000 0.782 275 G HN 0.171 nan 8.290 nan 0.000 0.554 276 V N 1.739 121.554 119.914 -0.165 0.000 2.332 276 V HA -0.132 3.989 4.120 0.000 0.000 0.248 276 V C 3.170 179.152 176.094 -0.186 0.000 1.055 276 V CA 2.151 64.378 62.300 -0.121 0.000 1.038 276 V CB -1.131 30.570 31.823 -0.204 0.000 0.651 276 V HN 0.480 nan 8.190 nan 0.000 0.450 277 G N -0.360 108.327 108.800 -0.188 0.000 2.476 277 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 277 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 277 G C 1.726 176.580 174.900 -0.077 0.000 1.164 277 G CA 1.137 46.160 45.100 -0.129 0.000 0.768 277 G HN 0.648 nan 8.290 nan 0.000 0.560 278 A N 0.530 123.311 122.820 -0.066 0.000 2.015 278 A HA 0.244 4.564 4.320 0.000 0.000 0.219 278 A C 2.614 180.188 177.584 -0.017 0.000 1.163 278 A CA 1.913 53.930 52.037 -0.034 0.000 0.646 278 A CB -0.716 18.265 19.000 -0.033 0.000 0.806 278 A HN 0.516 nan 8.150 nan 0.000 0.448 279 G N -0.471 108.321 108.800 -0.013 0.000 2.394 279 G HA2 0.090 4.050 3.960 0.000 0.000 0.214 279 G HA3 0.090 4.050 3.960 0.000 0.000 0.214 279 G C 1.768 176.668 174.900 -0.001 0.000 1.176 279 G CA 1.168 46.271 45.100 0.004 0.000 0.786 279 G HN 0.709 nan 8.290 nan 0.000 0.533 280 A N 0.542 123.350 122.820 -0.019 0.000 1.892 280 A HA -0.040 4.280 4.320 0.000 0.000 0.218 280 A C 2.375 179.954 177.584 -0.008 0.000 1.188 280 A CA 1.817 53.850 52.037 -0.007 0.000 0.631 280 A CB -0.589 18.396 19.000 -0.024 0.000 0.822 280 A HN 0.394 nan 8.150 nan 0.000 0.447 281 L N -0.300 120.914 121.223 -0.013 0.000 1.955 281 L HA -0.136 4.204 4.340 0.000 0.000 0.213 281 L C 2.852 179.720 176.870 -0.004 0.000 1.072 281 L CA 2.474 57.310 54.840 -0.007 0.000 0.755 281 L CB -0.939 41.117 42.059 -0.005 0.000 0.888 281 L HN 0.383 nan 8.230 nan 0.000 0.432 282 A N -0.656 122.163 122.820 -0.002 0.000 1.917 282 A HA -0.216 4.104 4.320 0.000 0.000 0.219 282 A C 2.257 179.843 177.584 0.002 0.000 1.182 282 A CA 2.129 54.166 52.037 0.001 0.000 0.633 282 A CB -1.277 17.725 19.000 0.003 0.000 0.819 282 A HN 0.597 nan 8.150 nan 0.000 0.448 283 A N -1.827 120.995 122.820 0.004 0.000 2.235 283 A HA 0.397 4.718 4.320 0.000 0.000 0.208 283 A C 1.858 179.443 177.584 0.001 0.000 1.172 283 A CA 1.209 53.250 52.037 0.006 0.000 0.786 283 A CB -1.153 17.855 19.000 0.014 0.000 0.804 283 A HN 1.996 nan 8.150 nan 0.000 0.479 284 G N -2.359 106.439 108.800 -0.004 0.000 2.168 284 G HA2 -0.048 3.912 3.960 0.000 0.000 0.257 284 G HA3 -0.048 3.912 3.960 0.000 0.000 0.257 284 G C 0.184 175.073 174.900 -0.020 0.000 0.997 284 G CA 1.166 46.259 45.100 -0.012 0.000 0.708 284 G HN 1.349 nan 8.290 nan 0.000 0.520 285 E N 0.254 120.447 120.200 -0.012 0.000 2.313 285 E HA 0.696 5.046 4.350 0.000 0.000 0.272 285 E C 0.603 177.179 176.600 -0.041 0.000 1.038 285 E CA -0.512 55.880 56.400 -0.012 0.000 0.863 285 E CB 0.732 30.447 29.700 0.025 0.000 1.060 285 E HN 0.519 nan 8.360 nan 0.000 0.402 286 R N 0.627 121.080 120.500 -0.078 0.000 2.389 286 R HA 0.555 4.895 4.340 0.000 0.000 0.295 286 R C -0.952 175.320 176.300 -0.046 0.000 1.075 286 R CA 0.412 56.406 56.100 -0.177 0.000 1.005 286 R CB 0.540 30.682 30.300 -0.263 0.000 0.987 286 R HN 0.745 nan 8.270 nan 0.000 0.452 287 A N 4.570 127.388 122.820 -0.004 0.000 2.374 287 A HA 0.367 4.687 4.320 0.000 0.000 0.305 287 A C -1.207 176.542 177.584 0.274 0.000 1.053 287 A CA -0.778 51.359 52.037 0.167 0.000 0.726 287 A CB 1.226 20.283 19.000 0.094 0.000 1.229 287 A HN 0.743 nan 8.150 nan 0.000 0.431 288 D N 2.950 123.559 120.400 0.348 0.000 2.460 288 D HA 0.374 5.014 4.640 0.000 0.000 0.232 288 D C -0.872 175.693 176.300 0.442 0.000 1.079 288 D CA 0.235 54.503 54.000 0.447 0.000 0.864 288 D CB 1.324 42.358 40.800 0.390 0.000 1.048 288 D HN 0.446 nan 8.370 nan 0.000 0.523 289 I N 2.152 122.994 120.570 0.454 0.000 2.330 289 I HA 0.330 4.500 4.170 0.000 0.000 0.289 289 I C 0.312 176.676 176.117 0.412 0.000 1.001 289 I CA -0.574 60.940 61.300 0.357 0.000 1.193 289 I CB 1.587 39.679 38.000 0.154 0.000 1.345 289 I HN 0.237 nan 8.210 nan 0.000 0.461 290 A N 7.769 130.818 122.820 0.382 0.000 2.301 290 A HA 0.863 5.183 4.320 0.000 0.000 0.312 290 A C -0.724 177.013 177.584 0.254 0.000 1.182 290 A CA -0.408 51.859 52.037 0.384 0.000 0.826 290 A CB 0.814 20.040 19.000 0.378 0.000 1.134 290 A HN 0.666 nan 8.150 nan 0.000 0.501 291 L N 0.681 122.011 121.223 0.178 0.000 2.422 291 L HA 0.800 5.140 4.340 0.000 0.000 0.264 291 L C -0.806 176.091 176.870 0.046 0.000 0.984 291 L CA -0.839 53.997 54.840 -0.007 0.000 0.819 291 L CB 1.477 43.526 42.059 -0.016 0.000 1.330 291 L HN 0.280 nan 8.230 nan 0.000 0.410 292 V N 2.825 122.714 119.914 -0.042 0.000 2.498 292 V HA 0.330 4.450 4.120 0.000 0.000 0.279 292 V C 0.178 176.290 176.094 0.030 0.000 1.048 292 V CA -0.433 61.899 62.300 0.054 0.000 0.967 292 V CB 1.480 33.338 31.823 0.058 0.000 0.988 292 V HN 0.611 nan 8.190 nan 0.000 0.473 293 V N 5.621 125.572 119.914 0.061 0.000 2.247 293 V HA 0.260 4.381 4.120 0.000 0.000 0.262 293 V C 1.206 177.332 176.094 0.052 0.000 1.096 293 V CA 0.359 62.685 62.300 0.043 0.000 0.895 293 V CB 0.437 32.292 31.823 0.053 0.000 1.141 293 V HN 1.049 nan 8.190 nan 0.000 0.478 294 A N 3.864 126.708 122.820 0.041 0.000 1.969 294 A HA 0.029 4.349 4.320 0.000 0.000 0.218 294 A C 0.858 178.484 177.584 0.069 0.000 1.169 294 A CA 1.704 53.776 52.037 0.059 0.000 0.635 294 A CB -0.165 18.865 19.000 0.049 0.000 0.810 294 A HN 0.868 nan 8.150 nan 0.000 0.445 295 D N -3.841 116.600 120.400 0.068 0.000 2.692 295 D HA 0.548 5.188 4.640 0.000 0.000 0.290 295 D C -0.515 175.829 176.300 0.072 0.000 1.281 295 D CA 0.025 54.081 54.000 0.094 0.000 0.804 295 D CB 0.705 41.589 40.800 0.141 0.000 1.331 295 D HN 0.265 nan 8.370 nan 0.000 0.432 296 A N -0.827 122.043 122.820 0.082 0.000 2.242 296 A HA 0.668 4.989 4.320 0.000 0.000 0.304 296 A C 1.388 178.835 177.584 -0.228 0.000 1.100 296 A CA -0.054 51.946 52.037 -0.061 0.000 0.860 296 A CB 0.334 19.405 19.000 0.118 0.000 1.168 296 A HN 0.772 nan 8.150 nan 0.000 0.503 297 G N -1.383 106.791 108.800 -1.043 0.000 2.448 297 G HA2 -0.103 3.858 3.960 0.000 0.000 0.218 297 G HA3 -0.103 3.858 3.960 0.000 0.000 0.218 297 G C 1.093 175.492 174.900 -0.834 0.000 1.135 297 G CA 0.648 44.841 45.100 -1.513 0.000 0.784 297 G HN 0.811 nan 8.290 nan 0.000 0.543 298 W N 1.949 123.019 121.300 -0.383 0.000 2.290 298 W HA -0.242 4.418 4.660 0.000 0.000 0.323 298 W C 2.809 179.276 176.519 -0.086 0.000 1.260 298 W CA 1.677 59.013 57.345 -0.014 0.000 1.266 298 W CB -0.068 29.411 29.460 0.031 0.000 1.149 298 W HN 0.273 nan 8.180 nan 0.000 0.482 299 K N -0.875 119.522 120.400 -0.005 0.000 2.280 299 K HA -0.141 4.179 4.320 0.000 0.000 0.202 299 K C 1.054 177.377 176.600 -0.462 0.000 1.047 299 K CA 1.466 57.567 56.287 -0.311 0.000 0.942 299 K CB -0.836 31.336 32.500 -0.547 0.000 0.739 299 K HN 0.289 nan 8.250 nan 0.000 0.457 300 Y N 1.029 121.323 120.300 -0.010 0.000 2.457 300 Y HA 0.215 4.765 4.550 0.000 0.000 0.263 300 Y C 1.695 177.716 175.900 0.202 0.000 1.164 300 Y CA -0.519 57.596 58.100 0.024 0.000 1.274 300 Y CB -0.134 38.336 38.460 0.017 0.000 1.097 300 Y HN -0.127 nan 8.280 nan 0.000 0.523 301 L N -0.341 121.064 121.223 0.303 0.000 1.956 301 L HA -0.339 4.002 4.340 0.000 0.000 0.216 301 L C 2.763 179.775 176.870 0.236 0.000 1.073 301 L CA 1.961 56.990 54.840 0.315 0.000 0.762 301 L CB -1.009 41.194 42.059 0.241 0.000 0.889 301 L HN 0.333 nan 8.230 nan 0.000 0.433 302 S N -0.547 115.244 115.700 0.152 0.000 2.434 302 S HA -0.360 4.111 4.470 0.000 0.000 0.250 302 S C 1.874 176.541 174.600 0.112 0.000 1.102 302 S CA 2.475 60.738 58.200 0.104 0.000 1.104 302 S CB -0.778 62.455 63.200 0.055 0.000 0.957 302 S HN 0.564 nan 8.310 nan 0.000 0.456 303 T N 0.646 115.279 114.554 0.132 0.000 2.946 303 T HA 0.144 4.494 4.350 0.000 0.000 0.271 303 T C 1.717 176.501 174.700 0.140 0.000 1.104 303 T CA 1.350 63.539 62.100 0.149 0.000 1.114 303 T CB -1.236 67.744 68.868 0.186 0.000 0.867 303 T HN 1.161 nan 8.240 nan 0.000 0.513 304 G N 0.842 109.735 108.800 0.155 0.000 2.196 304 G HA2 -0.298 3.663 3.960 0.000 0.000 0.268 304 G HA3 -0.298 3.663 3.960 0.000 0.000 0.268 304 G C 1.083 176.042 174.900 0.097 0.000 0.975 304 G CA 0.423 45.601 45.100 0.129 0.000 0.648 304 G HN 0.815 nan 8.290 nan 0.000 0.538 305 A N -0.872 121.981 122.820 0.056 0.000 2.125 305 A HA 0.277 4.598 4.320 0.000 0.000 0.219 305 A C 1.544 178.972 177.584 -0.259 0.000 1.156 305 A CA 1.760 53.707 52.037 -0.150 0.000 0.671 305 A CB -0.330 18.491 19.000 -0.298 0.000 0.794 305 A HN 0.849 nan 8.150 nan 0.000 0.459 306 Y N -1.094 119.258 120.300 0.086 0.000 2.607 306 Y HA 0.572 5.122 4.550 0.000 0.000 0.266 306 Y C 0.755 176.685 175.900 0.051 0.000 1.178 306 Y CA 0.073 58.222 58.100 0.081 0.000 1.226 306 Y CB 0.125 38.667 38.460 0.137 0.000 1.144 306 Y HN 0.267 nan 8.280 nan 0.000 0.528 307 A N -0.116 122.790 122.820 0.143 0.000 2.335 307 A HA 0.640 4.960 4.320 0.000 0.000 0.304 307 A C 1.008 178.620 177.584 0.047 0.000 1.118 307 A CA -0.168 51.921 52.037 0.086 0.000 0.757 307 A CB 0.499 19.548 19.000 0.082 0.000 1.188 307 A HN 0.664 nan 8.150 nan 0.000 0.460 308 G N 1.524 110.342 108.800 0.030 0.000 2.143 308 G HA2 -0.168 3.792 3.960 0.000 0.000 0.249 308 G HA3 -0.168 3.792 3.960 0.000 0.000 0.249 308 G C 1.176 176.076 174.900 -0.001 0.000 0.981 308 G CA 1.206 46.314 45.100 0.013 0.000 0.665 308 G HN 2.132 nan 8.290 nan 0.000 0.528 309 S N -2.199 113.495 115.700 -0.011 0.000 2.413 309 S HA -0.311 4.159 4.470 0.000 0.000 0.299 309 S C 0.968 175.552 174.600 -0.027 0.000 1.395 309 S CA 2.327 60.512 58.200 -0.026 0.000 1.381 309 S CB -0.418 62.764 63.200 -0.032 0.000 1.679 309 S HN 1.213 nan 8.310 nan 0.000 0.753 310 L N 1.405 122.618 121.223 -0.017 0.000 2.309 310 L HA 0.560 4.901 4.340 0.000 0.000 0.282 310 L C -0.344 176.520 176.870 -0.011 0.000 1.036 310 L CA 0.333 55.163 54.840 -0.017 0.000 0.806 310 L CB 1.773 43.825 42.059 -0.013 0.000 1.220 310 L HN 0.401 nan 8.230 nan 0.000 0.429 311 D N 0.747 121.140 120.400 -0.012 0.000 3.601 311 D HA 0.080 4.720 4.640 0.000 0.000 0.128 311 D C -1.019 175.274 176.300 -0.012 0.000 0.894 311 D CA -0.553 53.444 54.000 -0.004 0.000 1.958 311 D CB -0.780 40.022 40.800 0.004 0.000 0.576 311 D HN 0.551 nan 8.370 nan 0.000 0.892 312 D N 0.000 120.391 120.400 -0.015 0.000 6.856 312 D HA 0.000 4.640 4.640 0.000 0.000 0.175 312 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 312 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683