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 2wux_1_A DATA FIRST_RESID 3 DATA SEQUENCE DYSYRPTIGR TYVYDNKYYK NLDAVIKNAX XXXXXXXXXX XXXXXXPLDN DATA SEQUENCE YLVAEDPFLG PGKNQKLTLF KEIRNVKPDT MKLVVGWKGK EFYRETWTRF DATA SEQUENCE MEDSFPIVND QEVMDVFLVV NMRPTRPNRC YKFLAQHALR CDPDYVPHDV DATA SEQUENCE IRIVEPSWVG SNNEYRISLA KXXXXXXXXX XXXXYTNSFE QFIDRVIWEN DATA SEQUENCE FYKPIVYIGT DSAEEEEILL EVSLVFKVKE FAPDAPLFTG PAY 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.303 176.300 0.005 0.000 2.045 3 D CA 0.000 54.003 54.000 0.004 0.000 0.868 3 D CB 0.000 40.803 40.800 0.005 0.000 0.688 4 Y N -1.223 119.080 120.300 0.005 0.000 2.509 4 Y HA 0.545 5.095 4.550 -0.000 0.000 0.293 4 Y C 1.629 177.532 175.900 0.006 0.000 1.133 4 Y CA 2.204 60.307 58.100 0.005 0.000 1.283 4 Y CB -0.669 37.794 38.460 0.004 0.000 1.001 4 Y HN 1.889 nan 8.280 nan 0.000 0.555 5 S N -2.250 113.454 115.700 0.006 0.000 2.546 5 S HA 0.720 5.190 4.470 -0.000 0.000 0.272 5 S C -0.916 173.688 174.600 0.008 0.000 1.140 5 S CA -0.262 57.943 58.200 0.007 0.000 0.920 5 S CB -0.179 63.025 63.200 0.007 0.000 1.083 5 S HN 1.774 nan 8.310 nan 0.000 0.476 6 Y N -0.825 119.481 120.300 0.009 0.000 2.492 6 Y HA 0.864 5.414 4.550 -0.000 0.000 0.346 6 Y C 0.323 176.230 175.900 0.012 0.000 0.997 6 Y CA -0.160 57.946 58.100 0.010 0.000 1.025 6 Y CB 0.907 39.373 38.460 0.010 0.000 1.263 6 Y HN 1.618 nan 8.280 nan 0.000 0.454 7 R N 0.838 121.345 120.500 0.012 0.000 2.556 7 R HA 0.469 4.809 4.340 -0.000 0.000 0.276 7 R C -1.725 174.584 176.300 0.015 0.000 0.931 7 R CA 1.010 57.118 56.100 0.013 0.000 1.061 7 R CB -1.077 29.230 30.300 0.012 0.000 1.432 7 R HN 0.711 nan 8.270 nan 0.000 0.547 8 P HA 0.489 nan 4.420 nan 0.000 0.285 8 P C -0.874 176.438 177.300 0.020 0.000 1.280 8 P CA -0.260 62.849 63.100 0.016 0.000 0.862 8 P CB 1.632 33.340 31.700 0.014 0.000 1.153 9 T N -1.637 112.930 114.554 0.023 0.000 2.829 9 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 9 T C 0.284 175.000 174.700 0.026 0.000 0.990 9 T CA -0.787 61.330 62.100 0.028 0.000 1.028 9 T CB 0.202 69.091 68.868 0.034 0.000 0.951 9 T HN 0.457 nan 8.240 nan 0.000 0.460 10 I N -0.013 120.573 120.570 0.027 0.000 2.460 10 I HA 0.816 4.986 4.170 -0.000 0.000 0.298 10 I C 0.402 176.537 176.117 0.030 0.000 0.989 10 I CA -1.228 60.086 61.300 0.023 0.000 1.173 10 I CB 1.394 39.404 38.000 0.016 0.000 1.338 10 I HN 0.783 nan 8.210 nan 0.000 0.456 11 G N 5.257 114.073 108.800 0.027 0.000 2.403 11 G HA2 0.543 4.503 3.960 -0.000 0.000 0.259 11 G HA3 0.543 4.503 3.960 -0.000 0.000 0.259 11 G C -0.511 174.404 174.900 0.024 0.000 1.244 11 G CA -0.784 44.337 45.100 0.035 0.000 0.849 11 G HN 0.991 nan 8.290 nan 0.000 0.532 12 R N 0.139 120.663 120.500 0.040 0.000 2.698 12 R HA 0.749 5.089 4.340 -0.000 0.000 0.275 12 R C -1.008 175.306 176.300 0.024 0.000 1.001 12 R CA -0.787 55.311 56.100 -0.004 0.000 0.896 12 R CB 1.766 32.057 30.300 -0.015 0.000 1.218 12 R HN 0.565 nan 8.270 nan 0.000 0.462 13 T N -0.607 113.902 114.554 -0.075 0.000 2.907 13 T HA 0.593 4.943 4.350 -0.000 0.000 0.292 13 T C -1.012 173.593 174.700 -0.158 0.000 1.043 13 T CA -0.677 61.441 62.100 0.030 0.000 1.003 13 T CB 1.328 70.245 68.868 0.082 0.000 1.084 13 T HN 0.528 nan 8.240 nan 0.000 0.483 14 Y N -0.235 120.160 120.300 0.158 0.000 2.553 14 Y HA 0.629 5.179 4.550 -0.000 0.000 0.347 14 Y C -0.651 175.308 175.900 0.098 0.000 1.019 14 Y CA -1.181 56.955 58.100 0.059 0.000 1.032 14 Y CB 2.574 41.049 38.460 0.025 0.000 1.284 14 Y HN 0.623 nan 8.280 nan 0.000 0.466 15 V N 2.594 122.535 119.914 0.045 0.000 2.487 15 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 15 V C -1.452 174.521 176.094 -0.202 0.000 1.028 15 V CA -1.160 61.074 62.300 -0.111 0.000 0.860 15 V CB 1.131 32.776 31.823 -0.298 0.000 0.991 15 V HN 0.597 nan 8.190 nan 0.000 0.427 16 Y N 2.347 122.673 120.300 0.043 0.000 2.388 16 Y HA 0.406 4.956 4.550 -0.000 0.000 0.328 16 Y C 0.587 176.504 175.900 0.028 0.000 0.963 16 Y CA -0.673 57.447 58.100 0.034 0.000 1.240 16 Y CB 1.207 39.691 38.460 0.039 0.000 1.118 16 Y HN 0.839 nan 8.280 nan 0.000 0.484 17 D N 3.297 123.763 120.400 0.109 0.000 2.735 17 D HA -0.289 4.350 4.640 -0.000 0.000 0.235 17 D C 0.131 176.465 176.300 0.056 0.000 1.175 17 D CA 1.324 55.373 54.000 0.080 0.000 0.683 17 D CB -0.916 39.951 40.800 0.111 0.000 1.008 17 D HN 0.848 nan 8.370 nan 0.000 0.416 18 N N -1.070 117.605 118.700 -0.041 0.000 2.778 18 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 18 N C -0.574 174.911 175.510 -0.042 0.000 1.069 18 N CA 1.385 54.387 53.050 -0.079 0.000 0.831 18 N CB -0.703 37.847 38.487 0.106 0.000 1.142 18 N HN 0.625 nan 8.380 nan 0.000 0.573 19 K N 0.538 120.933 120.400 -0.008 0.000 2.234 19 K HA 0.293 4.612 4.320 -0.000 0.000 0.277 19 K C -0.446 176.162 176.600 0.013 0.000 1.038 19 K CA -0.255 56.080 56.287 0.081 0.000 0.888 19 K CB 0.637 33.256 32.500 0.198 0.000 1.091 19 K HN 0.057 nan 8.250 nan 0.000 0.467 20 Y N 1.862 122.207 120.300 0.076 0.000 2.342 20 Y HA 0.307 4.857 4.550 -0.000 0.000 0.334 20 Y C -0.298 175.604 175.900 0.003 0.000 1.067 20 Y CA -0.571 57.617 58.100 0.147 0.000 1.128 20 Y CB 0.964 39.478 38.460 0.090 0.000 1.200 20 Y HN 0.431 nan 8.280 nan 0.000 0.464 21 Y N 1.268 121.755 120.300 0.311 0.000 2.536 21 Y HA 0.534 5.084 4.550 -0.000 0.000 0.347 21 Y C -0.317 175.732 175.900 0.249 0.000 1.000 21 Y CA -1.285 56.972 58.100 0.261 0.000 1.051 21 Y CB 2.375 41.005 38.460 0.283 0.000 1.259 21 Y HN 0.411 nan 8.280 nan 0.000 0.468 22 K N 1.999 122.605 120.400 0.342 0.000 2.435 22 K HA 0.348 4.668 4.320 -0.000 0.000 0.251 22 K C -1.231 175.511 176.600 0.236 0.000 0.954 22 K CA -1.016 55.421 56.287 0.250 0.000 0.820 22 K CB 1.215 33.810 32.500 0.158 0.000 1.292 22 K HN 0.843 nan 8.250 nan 0.000 0.436 23 N N 3.742 122.562 118.700 0.200 0.000 2.492 23 N HA -0.056 4.684 4.740 -0.000 0.000 0.260 23 N C 0.736 176.331 175.510 0.143 0.000 1.215 23 N CA -0.169 52.986 53.050 0.175 0.000 0.923 23 N CB 0.837 39.412 38.487 0.146 0.000 1.092 23 N HN 0.605 nan 8.380 nan 0.000 0.448 24 L N 1.456 122.770 121.223 0.151 0.000 2.046 24 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 24 L C 1.872 178.800 176.870 0.096 0.000 1.077 24 L CA 1.893 56.808 54.840 0.126 0.000 0.747 24 L CB -0.823 41.323 42.059 0.145 0.000 0.896 24 L HN 0.772 nan 8.230 nan 0.000 0.432 25 D N -0.438 120.021 120.400 0.098 0.000 2.144 25 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 25 D C 1.857 178.193 176.300 0.061 0.000 0.984 25 D CA 1.384 55.429 54.000 0.074 0.000 0.834 25 D CB -0.459 40.385 40.800 0.073 0.000 0.955 25 D HN 0.417 nan 8.370 nan 0.000 0.465 26 A N 0.621 123.480 122.820 0.066 0.000 2.014 26 A HA 0.067 4.386 4.320 -0.000 0.000 0.218 26 A C 2.532 180.146 177.584 0.050 0.000 1.163 26 A CA 0.758 52.828 52.037 0.054 0.000 0.652 26 A CB -0.430 18.605 19.000 0.058 0.000 0.808 26 A HN 0.191 nan 8.150 nan 0.000 0.449 27 V N -0.366 119.583 119.914 0.058 0.000 2.488 27 V HA -0.162 3.957 4.120 -0.000 0.000 0.246 27 V C 2.318 178.435 176.094 0.038 0.000 1.046 27 V CA 1.556 63.886 62.300 0.049 0.000 1.053 27 V CB -0.525 31.333 31.823 0.058 0.000 0.679 27 V HN 0.480 nan 8.190 nan 0.000 0.458 28 I N 0.133 120.727 120.570 0.040 0.000 2.142 28 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 28 I C 1.668 177.801 176.117 0.026 0.000 1.078 28 I CA 1.307 62.625 61.300 0.031 0.000 1.343 28 I CB -0.385 37.635 38.000 0.033 0.000 1.046 28 I HN 0.123 nan 8.210 nan 0.000 0.405 29 K N 1.644 122.062 120.400 0.029 0.000 2.054 29 K HA -0.044 4.276 4.320 -0.000 0.000 0.242 29 K C 0.584 177.197 176.600 0.022 0.000 1.157 29 K CA 0.205 56.507 56.287 0.024 0.000 1.079 29 K CB -0.257 32.258 32.500 0.025 0.000 1.331 29 K HN 0.141 nan 8.250 nan 0.000 0.317 30 N N 1.480 120.191 118.700 0.018 0.000 2.166 30 N HA 0.190 4.930 4.740 -0.000 0.000 0.213 30 N C -1.106 174.411 175.510 0.011 0.000 1.222 30 N CA 0.331 53.391 53.050 0.015 0.000 0.900 30 N CB 1.126 39.622 38.487 0.016 0.000 1.055 30 N HN 0.536 nan 8.380 nan 0.000 0.515 50 L N 1.435 122.755 121.223 0.162 0.000 2.079 50 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 50 L C 1.747 178.749 176.870 0.221 0.000 1.081 50 L CA 2.453 57.410 54.840 0.195 0.000 0.752 50 L CB -0.901 41.222 42.059 0.107 0.000 0.896 50 L HN 0.528 nan 8.230 nan 0.000 0.433 51 D N -1.545 118.935 120.400 0.134 0.000 2.265 51 D HA -0.192 4.448 4.640 -0.000 0.000 0.208 51 D C 1.442 177.775 176.300 0.054 0.000 0.977 51 D CA 0.765 54.821 54.000 0.094 0.000 0.871 51 D CB -0.724 40.113 40.800 0.062 0.000 0.925 51 D HN 0.287 nan 8.370 nan 0.000 0.485 52 N N -0.711 117.989 118.700 0.001 0.000 2.571 52 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 52 N C -0.581 174.606 175.510 -0.538 0.000 1.154 52 N CA 0.363 53.245 53.050 -0.280 0.000 0.907 52 N CB -0.066 38.156 38.487 -0.441 0.000 0.977 52 N HN 0.347 nan 8.380 nan 0.000 0.449 53 Y N -0.613 119.713 120.300 0.043 0.000 2.536 53 Y HA 0.546 5.096 4.550 -0.000 0.000 0.347 53 Y C 0.011 175.956 175.900 0.074 0.000 1.000 53 Y CA -0.976 57.148 58.100 0.040 0.000 1.051 53 Y CB 1.715 40.194 38.460 0.032 0.000 1.259 53 Y HN -0.300 nan 8.280 nan 0.000 0.468 54 L N 2.449 123.816 121.223 0.239 0.000 2.342 54 L HA 0.798 5.138 4.340 -0.000 0.000 0.271 54 L C -0.907 176.127 176.870 0.272 0.000 1.008 54 L CA -1.236 53.752 54.840 0.247 0.000 0.818 54 L CB 2.035 44.236 42.059 0.236 0.000 1.296 54 L HN 0.402 nan 8.230 nan 0.000 0.427 55 V N 1.269 121.339 119.914 0.260 0.000 2.769 55 V HA 0.833 4.952 4.120 -0.000 0.000 0.312 55 V C -0.265 175.904 176.094 0.124 0.000 1.061 55 V CA -0.400 62.011 62.300 0.185 0.000 0.931 55 V CB 2.000 33.886 31.823 0.105 0.000 1.010 55 V HN 0.882 nan 8.190 nan 0.000 0.433 56 A N 4.338 127.115 122.820 -0.073 0.000 2.304 56 A HA 0.617 4.936 4.320 -0.000 0.000 0.301 56 A C 0.016 177.496 177.584 -0.173 0.000 1.132 56 A CA -0.526 51.261 52.037 -0.417 0.000 0.819 56 A CB 0.326 18.967 19.000 -0.598 0.000 1.094 56 A HN 0.897 nan 8.150 nan 0.000 0.492 57 E N 1.340 121.463 120.200 -0.128 0.000 2.338 57 E HA 0.029 4.379 4.350 -0.000 0.000 0.272 57 E C -0.595 175.974 176.600 -0.052 0.000 1.029 57 E CA -0.373 56.004 56.400 -0.039 0.000 0.872 57 E CB 0.769 30.480 29.700 0.018 0.000 1.015 57 E HN 0.686 nan 8.360 nan 0.000 0.417 58 D N 4.088 124.455 120.400 -0.056 0.000 2.531 58 D HA -0.058 4.582 4.640 -0.000 0.000 0.239 58 D C -1.692 174.576 176.300 -0.053 0.000 1.144 58 D CA -1.196 52.751 54.000 -0.089 0.000 0.869 58 D CB 1.029 41.777 40.800 -0.086 0.000 1.160 58 D HN 0.147 nan 8.370 nan 0.000 0.484 59 P HA -0.073 nan 4.420 nan 0.000 0.217 59 P C 1.374 178.793 177.300 0.198 0.000 1.150 59 P CA 1.004 64.135 63.100 0.052 0.000 0.832 59 P CB -0.019 31.670 31.700 -0.019 0.000 0.787 60 F N -1.261 118.585 119.950 -0.173 0.000 2.407 60 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 60 F C 1.901 177.648 175.800 -0.089 0.000 1.097 60 F CA 0.286 58.202 58.000 -0.140 0.000 1.422 60 F CB -0.224 38.674 39.000 -0.171 0.000 1.067 60 F HN -0.175 nan 8.300 nan 0.000 0.539 61 L N -0.774 120.509 121.223 0.101 0.000 2.477 61 L HA 0.205 4.545 4.340 -0.000 0.000 0.220 61 L C 1.593 178.458 176.870 -0.008 0.000 1.106 61 L CA -0.153 54.705 54.840 0.030 0.000 0.851 61 L CB -0.657 41.406 42.059 0.007 0.000 0.994 61 L HN -0.024 nan 8.230 nan 0.000 0.462 62 G N 0.086 108.883 108.800 -0.006 0.000 2.525 62 G HA2 0.359 4.318 3.960 -0.000 0.000 0.287 62 G HA3 0.359 4.318 3.960 -0.000 0.000 0.287 62 G C -2.469 172.352 174.900 -0.133 0.000 1.350 62 G CA -0.923 44.130 45.100 -0.079 0.000 1.039 62 G HN -0.102 nan 8.290 nan 0.000 0.513 63 P HA 0.373 nan 4.420 nan 0.000 0.269 63 P C 0.448 177.678 177.300 -0.118 0.000 1.211 63 P CA 1.441 64.352 63.100 -0.316 0.000 0.781 63 P CB 0.514 31.796 31.700 -0.697 0.000 0.877 64 G N 0.422 109.171 108.800 -0.085 0.000 2.692 64 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 64 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 64 G C -1.036 173.851 174.900 -0.021 0.000 1.243 64 G CA -0.926 44.159 45.100 -0.024 0.000 0.782 64 G HN 0.515 nan 8.290 nan 0.000 0.625 65 K N 0.942 121.332 120.400 -0.016 0.000 2.202 65 K HA 0.324 4.644 4.320 -0.000 0.000 0.264 65 K C 0.031 176.625 176.600 -0.010 0.000 1.010 65 K CA -0.712 55.561 56.287 -0.023 0.000 0.940 65 K CB 0.547 33.032 32.500 -0.025 0.000 0.983 65 K HN 0.471 nan 8.250 nan 0.000 0.475 66 N N 2.346 121.014 118.700 -0.053 0.000 2.430 66 N HA 0.106 4.846 4.740 -0.000 0.000 0.292 66 N C -0.997 174.476 175.510 -0.061 0.000 1.051 66 N CA -0.350 52.635 53.050 -0.108 0.000 0.917 66 N CB 1.655 40.009 38.487 -0.223 0.000 1.164 66 N HN 0.465 nan 8.380 nan 0.000 0.484 67 Q N 1.315 121.113 119.800 -0.004 0.000 2.337 67 Q HA 0.190 4.530 4.340 -0.000 0.000 0.260 67 Q C -1.357 174.703 176.000 0.100 0.000 0.982 67 Q CA -0.638 55.194 55.803 0.048 0.000 0.734 67 Q CB 1.157 29.957 28.738 0.104 0.000 1.272 67 Q HN 0.411 nan 8.270 nan 0.000 0.461 68 K N 5.413 125.823 120.400 0.017 0.000 2.253 68 K HA 0.356 4.676 4.320 -0.000 0.000 0.277 68 K C -1.142 175.502 176.600 0.073 0.000 1.053 68 K CA -0.363 55.942 56.287 0.030 0.000 0.892 68 K CB 0.509 32.986 32.500 -0.039 0.000 1.102 68 K HN 0.611 nan 8.250 nan 0.000 0.469 69 L N 5.024 126.337 121.223 0.150 0.000 2.283 69 L HA 0.250 4.590 4.340 -0.000 0.000 0.281 69 L C -0.300 176.635 176.870 0.108 0.000 1.033 69 L CA -0.795 54.130 54.840 0.141 0.000 0.848 69 L CB 1.390 43.597 42.059 0.247 0.000 1.226 69 L HN 0.646 nan 8.230 nan 0.000 0.429 70 T N 3.861 118.449 114.554 0.057 0.000 2.779 70 T HA 0.268 4.617 4.350 -0.000 0.000 0.296 70 T C 1.400 176.129 174.700 0.048 0.000 0.938 70 T CA -0.247 61.868 62.100 0.024 0.000 1.119 70 T CB 1.392 70.261 68.868 0.001 0.000 0.891 70 T HN 0.426 nan 8.240 nan 0.000 0.526 71 L N 2.281 123.519 121.223 0.025 0.000 2.200 71 L HA 0.370 4.710 4.340 -0.000 0.000 0.200 71 L C 0.299 177.310 176.870 0.235 0.000 1.072 71 L CA 0.478 55.411 54.840 0.156 0.000 0.787 71 L CB 0.009 42.240 42.059 0.286 0.000 0.957 71 L HN 0.705 nan 8.230 nan 0.000 0.459 72 F N -2.943 117.038 119.950 0.052 0.000 2.773 72 F HA 0.616 5.143 4.527 -0.000 0.000 0.314 72 F C -1.281 174.522 175.800 0.005 0.000 1.160 72 F CA -1.537 56.475 58.000 0.021 0.000 0.920 72 F CB 0.911 39.913 39.000 0.004 0.000 1.323 72 F HN -0.380 nan 8.300 nan 0.000 0.457 73 K N 0.803 121.333 120.400 0.216 0.000 2.238 73 K HA 0.647 4.967 4.320 -0.000 0.000 0.239 73 K C -1.520 175.232 176.600 0.254 0.000 0.987 73 K CA -0.699 55.666 56.287 0.129 0.000 0.857 73 K CB 2.413 34.957 32.500 0.072 0.000 1.154 73 K HN 0.927 nan 8.250 nan 0.000 0.439 74 E N 1.486 121.783 120.200 0.161 0.000 2.381 74 E HA 0.278 4.628 4.350 -0.000 0.000 0.286 74 E C -1.492 175.152 176.600 0.074 0.000 0.960 74 E CA -0.482 56.000 56.400 0.137 0.000 0.793 74 E CB 1.443 31.264 29.700 0.202 0.000 1.225 74 E HN 0.475 nan 8.360 nan 0.000 0.420 75 I N 3.685 124.286 120.570 0.052 0.000 2.359 75 I HA 0.490 4.660 4.170 -0.000 0.000 0.294 75 I C -0.028 176.110 176.117 0.035 0.000 0.987 75 I CA -0.758 60.569 61.300 0.044 0.000 1.225 75 I CB 1.095 39.118 38.000 0.038 0.000 1.366 75 I HN 0.268 nan 8.210 nan 0.000 0.466 76 R N 4.408 124.933 120.500 0.041 0.000 2.686 76 R HA 0.384 4.723 4.340 -0.000 0.000 0.286 76 R C -0.952 175.368 176.300 0.033 0.000 0.969 76 R CA -0.832 55.286 56.100 0.031 0.000 0.898 76 R CB 2.046 32.364 30.300 0.030 0.000 1.183 76 R HN 0.585 nan 8.270 nan 0.000 0.456 77 N N 2.097 120.807 118.700 0.017 0.000 2.446 77 N HA 0.233 4.972 4.740 -0.000 0.000 0.265 77 N C -0.906 174.600 175.510 -0.007 0.000 0.975 77 N CA -0.236 52.818 53.050 0.007 0.000 0.928 77 N CB 1.499 39.987 38.487 0.002 0.000 1.160 77 N HN 0.348 nan 8.380 nan 0.000 0.495 78 V N 1.477 121.376 119.914 -0.025 0.000 2.417 78 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 78 V C -0.025 176.025 176.094 -0.073 0.000 1.024 78 V CA -0.991 61.285 62.300 -0.040 0.000 0.861 78 V CB 1.329 33.130 31.823 -0.038 0.000 0.985 78 V HN 0.365 nan 8.190 nan 0.000 0.436 79 K N 4.142 124.506 120.400 -0.060 0.000 2.154 79 K HA 0.497 4.817 4.320 -0.000 0.000 0.264 79 K C -2.602 173.946 176.600 -0.087 0.000 1.008 79 K CA -2.222 54.025 56.287 -0.068 0.000 0.937 79 K CB 0.609 33.080 32.500 -0.049 0.000 1.002 79 K HN 0.470 nan 8.250 nan 0.000 0.469 80 P HA -0.037 nan 4.420 nan 0.000 0.267 80 P C -0.112 177.138 177.300 -0.084 0.000 1.200 80 P CA 0.544 63.585 63.100 -0.099 0.000 0.772 80 P CB 0.286 31.938 31.700 -0.080 0.000 0.855 81 D N -1.011 119.334 120.400 -0.093 0.000 3.059 81 D HA -0.152 4.488 4.640 -0.000 0.000 0.220 81 D C -0.245 176.003 176.300 -0.087 0.000 1.169 81 D CA 1.981 55.930 54.000 -0.085 0.000 0.902 81 D CB -1.298 39.464 40.800 -0.063 0.000 1.116 81 D HN 0.558 nan 8.370 nan 0.000 0.417 82 T N -3.236 111.266 114.554 -0.087 0.000 2.907 82 T HA 0.807 5.156 4.350 -0.000 0.000 0.290 82 T C 0.093 174.754 174.700 -0.065 0.000 1.066 82 T CA -0.979 61.075 62.100 -0.076 0.000 1.012 82 T CB 1.953 70.789 68.868 -0.055 0.000 1.184 82 T HN 0.083 nan 8.240 nan 0.000 0.522 83 M N 0.851 120.431 119.600 -0.034 0.000 2.501 83 M HA 0.533 5.013 4.480 -0.000 0.000 0.293 83 M C -0.825 175.562 176.300 0.145 0.000 1.192 83 M CA -0.868 54.452 55.300 0.034 0.000 0.886 83 M CB 2.956 35.575 32.600 0.033 0.000 1.710 83 M HN 0.486 nan 8.290 nan 0.000 0.457 84 K N 1.352 121.844 120.400 0.155 0.000 2.156 84 K HA 0.591 4.911 4.320 -0.000 0.000 0.254 84 K C -1.164 175.498 176.600 0.103 0.000 0.950 84 K CA -1.030 55.351 56.287 0.156 0.000 0.849 84 K CB 2.316 34.851 32.500 0.058 0.000 1.100 84 K HN 0.530 nan 8.250 nan 0.000 0.434 85 L N 3.156 124.353 121.223 -0.044 0.000 2.455 85 L HA -0.026 4.314 4.340 -0.000 0.000 0.272 85 L C 0.610 177.333 176.870 -0.245 0.000 1.174 85 L CA 0.562 55.138 54.840 -0.440 0.000 0.869 85 L CB 0.946 42.764 42.059 -0.402 0.000 1.130 85 L HN 0.545 nan 8.230 nan 0.000 0.474 86 V N 5.044 124.805 119.914 -0.255 0.000 2.599 86 V HA 0.118 4.238 4.120 -0.000 0.000 0.245 86 V C 0.364 176.362 176.094 -0.160 0.000 1.046 86 V CA 1.011 63.237 62.300 -0.123 0.000 1.065 86 V CB 0.518 32.303 31.823 -0.063 0.000 0.703 86 V HN 0.619 nan 8.190 nan 0.000 0.464 87 V N -0.569 119.171 119.914 -0.289 0.000 2.777 87 V HA 0.785 4.905 4.120 -0.000 0.000 0.306 87 V C 0.186 175.992 176.094 -0.479 0.000 1.112 87 V CA 0.314 62.320 62.300 -0.489 0.000 0.917 87 V CB 1.761 33.139 31.823 -0.742 0.000 1.018 87 V HN 0.204 nan 8.190 nan 0.000 0.426 88 G N 5.498 114.054 108.800 -0.407 0.000 4.250 88 G HA2 0.247 4.207 3.960 -0.000 0.000 0.295 88 G HA3 0.247 4.207 3.960 -0.000 0.000 0.295 88 G C -0.275 174.626 174.900 0.002 0.000 1.081 88 G CA -0.345 44.645 45.100 -0.184 0.000 0.854 88 G HN 0.826 nan 8.290 nan 0.000 0.524 89 W N 1.398 122.686 121.300 -0.020 0.000 2.231 89 W HA 0.460 5.120 4.660 -0.000 0.000 0.341 89 W C 0.193 176.726 176.519 0.024 0.000 1.298 89 W CA -2.091 55.263 57.345 0.016 0.000 1.266 89 W CB 0.223 29.739 29.460 0.093 0.000 1.172 89 W HN -0.108 nan 8.180 nan 0.000 0.568 90 K N 1.969 122.535 120.400 0.276 0.000 2.276 90 K HA 0.199 4.518 4.320 -0.000 0.000 0.259 90 K C 1.569 178.247 176.600 0.130 0.000 1.001 90 K CA 0.213 56.600 56.287 0.167 0.000 0.927 90 K CB 0.330 32.898 32.500 0.113 0.000 0.969 90 K HN 0.769 nan 8.250 nan 0.000 0.490 91 G N 1.625 110.478 108.800 0.087 0.000 2.476 91 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 91 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 91 G C 1.446 176.446 174.900 0.168 0.000 1.164 91 G CA 1.032 46.176 45.100 0.074 0.000 0.768 91 G HN 0.684 nan 8.290 nan 0.000 0.560 92 K N 0.162 120.657 120.400 0.159 0.000 2.063 92 K HA -0.142 4.177 4.320 -0.000 0.000 0.208 92 K C 2.395 179.123 176.600 0.214 0.000 1.048 92 K CA 1.687 58.107 56.287 0.221 0.000 0.928 92 K CB -0.107 32.475 32.500 0.136 0.000 0.713 92 K HN 0.328 nan 8.250 nan 0.000 0.442 93 E N 0.085 120.364 120.200 0.132 0.000 2.072 93 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 93 E C 1.673 178.293 176.600 0.034 0.000 0.982 93 E CA 1.151 57.612 56.400 0.102 0.000 0.803 93 E CB -0.338 29.463 29.700 0.170 0.000 0.755 93 E HN 0.388 nan 8.360 nan 0.000 0.453 94 F N -0.284 119.493 119.950 -0.288 0.000 2.069 94 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 94 F C 1.695 177.220 175.800 -0.459 0.000 1.113 94 F CA 1.747 59.251 58.000 -0.826 0.000 1.214 94 F CB -0.368 37.765 39.000 -1.445 0.000 0.978 94 F HN 0.092 nan 8.300 nan 0.000 0.474 95 Y N 0.130 120.284 120.300 -0.242 0.000 2.181 95 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 95 Y C 2.793 178.667 175.900 -0.044 0.000 1.146 95 Y CA 1.573 59.654 58.100 -0.031 0.000 1.164 95 Y CB -0.636 38.064 38.460 0.400 0.000 0.982 95 Y HN 0.020 nan 8.280 nan 0.000 0.515 96 R N 0.817 121.217 120.500 -0.166 0.000 2.080 96 R HA -0.257 4.082 4.340 -0.000 0.000 0.236 96 R C 2.158 178.273 176.300 -0.309 0.000 1.137 96 R CA 2.141 57.770 56.100 -0.786 0.000 0.943 96 R CB -0.284 29.634 30.300 -0.635 0.000 0.846 96 R HN 0.292 nan 8.270 nan 0.000 0.431 97 E N -0.237 119.872 120.200 -0.151 0.000 2.077 97 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 97 E C 1.687 178.279 176.600 -0.014 0.000 0.989 97 E CA 2.258 58.647 56.400 -0.019 0.000 0.800 97 E CB -0.241 29.538 29.700 0.131 0.000 0.746 97 E HN 0.330 nan 8.360 nan 0.000 0.452 98 T N -0.434 114.038 114.554 -0.137 0.000 2.701 98 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 98 T C 1.237 175.978 174.700 0.069 0.000 1.040 98 T CA 1.353 63.421 62.100 -0.053 0.000 1.147 98 T CB -0.697 68.018 68.868 -0.255 0.000 0.865 98 T HN 0.449 nan 8.240 nan 0.000 0.426 99 W N 1.774 122.981 121.300 -0.155 0.000 2.355 99 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 99 W C 2.377 178.863 176.519 -0.055 0.000 1.206 99 W CA 1.759 58.993 57.345 -0.184 0.000 1.284 99 W CB -0.731 28.536 29.460 -0.322 0.000 1.145 99 W HN 0.125 nan 8.180 nan 0.000 0.502 100 T N 1.139 115.791 114.554 0.163 0.000 2.674 100 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 100 T C 1.829 176.451 174.700 -0.131 0.000 1.039 100 T CA 1.630 63.742 62.100 0.021 0.000 1.150 100 T CB -0.309 68.611 68.868 0.087 0.000 0.864 100 T HN 0.016 nan 8.240 nan 0.000 0.427 101 R N 0.432 120.909 120.500 -0.037 0.000 2.081 101 R HA 0.053 4.393 4.340 -0.000 0.000 0.235 101 R C 2.149 178.398 176.300 -0.086 0.000 1.131 101 R CA 0.995 57.081 56.100 -0.023 0.000 0.960 101 R CB -1.238 29.106 30.300 0.074 0.000 0.856 101 R HN 0.472 nan 8.270 nan 0.000 0.436 102 F N 1.043 120.840 119.950 -0.255 0.000 2.113 102 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 102 F C 2.211 177.759 175.800 -0.421 0.000 1.103 102 F CA 1.375 59.127 58.000 -0.413 0.000 1.248 102 F CB -0.036 38.620 39.000 -0.575 0.000 0.999 102 F HN -0.155 nan 8.300 nan 0.000 0.475 103 M N 0.273 119.569 119.600 -0.507 0.000 2.132 103 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 103 M C 2.201 178.295 176.300 -0.344 0.000 1.065 103 M CA 1.480 56.472 55.300 -0.513 0.000 1.122 103 M CB -1.527 30.506 32.600 -0.944 0.000 1.365 103 M HN 0.325 nan 8.290 nan 0.000 0.411 104 E N 0.359 120.359 120.200 -0.333 0.000 2.085 104 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 104 E C 1.600 178.087 176.600 -0.188 0.000 0.994 104 E CA 1.801 58.076 56.400 -0.208 0.000 0.801 104 E CB 0.019 29.630 29.700 -0.148 0.000 0.743 104 E HN 0.404 nan 8.360 nan 0.000 0.453 105 D N -0.592 119.658 120.400 -0.251 0.000 2.097 105 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 105 D C 1.939 178.061 176.300 -0.297 0.000 0.984 105 D CA 1.598 55.449 54.000 -0.249 0.000 0.826 105 D CB -0.058 40.581 40.800 -0.268 0.000 0.973 105 D HN 0.036 nan 8.370 nan 0.000 0.460 106 S N -0.909 114.512 115.700 -0.465 0.000 2.388 106 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 106 S C 0.618 175.046 174.600 -0.286 0.000 1.034 106 S CA -0.273 57.632 58.200 -0.492 0.000 0.963 106 S CB -0.295 62.364 63.200 -0.900 0.000 0.827 106 S HN 0.211 nan 8.310 nan 0.000 0.481 107 F N 3.489 123.252 119.950 -0.312 0.000 2.623 107 F HA 0.128 4.655 4.527 -0.000 0.000 0.383 107 F C -1.983 173.730 175.800 -0.145 0.000 1.077 107 F CA -1.561 56.321 58.000 -0.196 0.000 1.268 107 F CB -0.058 38.839 39.000 -0.170 0.000 1.053 107 F HN 0.079 nan 8.300 nan 0.000 0.571 108 P HA 0.276 nan 4.420 nan 0.000 0.284 108 P C -0.654 176.410 177.300 -0.394 0.000 1.253 108 P CA -0.285 62.658 63.100 -0.261 0.000 0.800 108 P CB 0.707 32.349 31.700 -0.097 0.000 0.961 109 I N 2.897 123.090 120.570 -0.627 0.000 2.294 109 I HA 0.014 4.183 4.170 -0.000 0.000 0.295 109 I C 1.545 177.528 176.117 -0.223 0.000 1.098 109 I CA -0.328 60.747 61.300 -0.374 0.000 1.277 109 I CB 0.826 38.612 38.000 -0.355 0.000 1.434 109 I HN 0.216 nan 8.210 nan 0.000 0.498 110 V N 2.299 122.128 119.914 -0.141 0.000 3.354 110 V HA 0.243 4.363 4.120 -0.000 0.000 0.258 110 V C 0.694 176.764 176.094 -0.039 0.000 1.159 110 V CA 0.625 62.873 62.300 -0.087 0.000 1.125 110 V CB -0.503 31.275 31.823 -0.076 0.000 0.774 110 V HN 0.657 nan 8.190 nan 0.000 0.464 111 N N 0.622 119.310 118.700 -0.020 0.000 2.312 111 N HA 0.371 5.110 4.740 -0.000 0.000 0.296 111 N C -1.360 174.189 175.510 0.066 0.000 1.193 111 N CA -0.576 52.490 53.050 0.027 0.000 0.773 111 N CB 1.378 39.884 38.487 0.032 0.000 1.435 111 N HN 0.178 nan 8.380 nan 0.000 0.484 112 D N 1.442 121.898 120.400 0.093 0.000 2.533 112 D HA 0.013 4.653 4.640 -0.000 0.000 0.236 112 D C 0.418 176.846 176.300 0.214 0.000 1.137 112 D CA 0.869 54.935 54.000 0.111 0.000 0.867 112 D CB 0.507 41.340 40.800 0.055 0.000 1.170 112 D HN 0.428 nan 8.370 nan 0.000 0.474 113 Q N -0.049 119.865 119.800 0.189 0.000 2.511 113 Q HA 0.544 4.883 4.340 -0.000 0.000 0.289 113 Q C -1.206 174.921 176.000 0.211 0.000 1.021 113 Q CA -1.118 54.836 55.803 0.252 0.000 0.785 113 Q CB 2.298 31.126 28.738 0.150 0.000 1.472 113 Q HN 0.342 nan 8.270 nan 0.000 0.411 114 E N 1.151 121.498 120.200 0.245 0.000 2.224 114 E HA 0.386 4.736 4.350 -0.000 0.000 0.265 114 E C -1.354 175.339 176.600 0.156 0.000 0.878 114 E CA -0.906 55.606 56.400 0.186 0.000 0.759 114 E CB 2.126 31.969 29.700 0.240 0.000 1.164 114 E HN 0.484 nan 8.360 nan 0.000 0.414 115 V N 7.016 127.003 119.914 0.120 0.000 2.415 115 V HA 0.006 4.125 4.120 -0.000 0.000 0.267 115 V C 1.189 177.351 176.094 0.113 0.000 1.042 115 V CA 0.392 62.764 62.300 0.120 0.000 1.000 115 V CB 0.433 32.298 31.823 0.069 0.000 1.015 115 V HN 0.935 nan 8.190 nan 0.000 0.478 116 M N 2.223 121.908 119.600 0.141 0.000 2.236 116 M HA 0.102 4.582 4.480 -0.000 0.000 0.266 116 M C 0.585 176.946 176.300 0.102 0.000 1.070 116 M CA 1.435 56.820 55.300 0.141 0.000 1.137 116 M CB 0.149 32.863 32.600 0.192 0.000 1.378 116 M HN 0.665 nan 8.290 nan 0.000 0.426 117 D N -1.707 118.743 120.400 0.083 0.000 2.710 117 D HA 0.405 5.045 4.640 -0.000 0.000 0.276 117 D C -1.828 174.397 176.300 -0.124 0.000 1.267 117 D CA -0.318 53.652 54.000 -0.051 0.000 0.772 117 D CB 2.155 42.895 40.800 -0.099 0.000 1.299 117 D HN -0.207 nan 8.370 nan 0.000 0.421 118 V N 1.719 121.428 119.914 -0.342 0.000 2.638 118 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 118 V C -0.680 175.165 176.094 -0.415 0.000 1.052 118 V CA -0.705 61.318 62.300 -0.463 0.000 0.885 118 V CB 1.545 32.920 31.823 -0.746 0.000 0.999 118 V HN 0.393 nan 8.190 nan 0.000 0.424 119 F N 4.040 123.919 119.950 -0.118 0.000 2.436 119 F HA 0.500 5.027 4.527 -0.000 0.000 0.340 119 F C 0.058 175.860 175.800 0.003 0.000 1.113 119 F CA -0.759 57.242 58.000 0.002 0.000 1.022 119 F CB 1.669 40.761 39.000 0.154 0.000 1.128 119 F HN 0.253 nan 8.300 nan 0.000 0.466 120 L N 5.575 126.901 121.223 0.172 0.000 2.315 120 L HA 0.434 4.773 4.340 -0.000 0.000 0.283 120 L C -0.867 176.099 176.870 0.161 0.000 1.089 120 L CA -0.145 54.805 54.840 0.183 0.000 0.833 120 L CB 0.633 42.810 42.059 0.197 0.000 1.170 120 L HN 0.332 nan 8.230 nan 0.000 0.442 121 V N 6.319 126.321 119.914 0.147 0.000 2.417 121 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 121 V C 0.005 176.133 176.094 0.058 0.000 1.024 121 V CA -0.701 61.666 62.300 0.112 0.000 0.861 121 V CB 2.004 33.911 31.823 0.139 0.000 0.985 121 V HN 0.526 nan 8.190 nan 0.000 0.436 122 V N 4.958 124.914 119.914 0.069 0.000 2.357 122 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 122 V C 0.056 176.139 176.094 -0.018 0.000 1.018 122 V CA -0.666 61.645 62.300 0.018 0.000 0.841 122 V CB 1.552 33.413 31.823 0.063 0.000 0.991 122 V HN 0.892 nan 8.190 nan 0.000 0.437 123 N N 6.764 125.421 118.700 -0.071 0.000 2.421 123 N HA 0.607 5.347 4.740 -0.000 0.000 0.285 123 N C -0.850 174.553 175.510 -0.180 0.000 1.027 123 N CA -0.406 52.583 53.050 -0.103 0.000 0.918 123 N CB 1.662 40.108 38.487 -0.068 0.000 1.152 123 N HN 0.798 nan 8.380 nan 0.000 0.485 124 M N 1.754 121.167 119.600 -0.311 0.000 2.518 124 M HA 0.590 5.069 4.480 -0.000 0.000 0.300 124 M C -1.005 175.055 176.300 -0.400 0.000 1.175 124 M CA -0.938 54.073 55.300 -0.483 0.000 0.890 124 M CB 2.765 34.746 32.600 -1.033 0.000 1.710 124 M HN 0.479 nan 8.290 nan 0.000 0.453 125 R N 0.629 121.058 120.500 -0.119 0.000 2.707 125 R HA 0.814 5.154 4.340 -0.000 0.000 0.272 125 R C -3.459 173.012 176.300 0.285 0.000 1.011 125 R CA -1.583 54.589 56.100 0.121 0.000 0.893 125 R CB 1.668 32.001 30.300 0.055 0.000 1.233 125 R HN 0.352 nan 8.270 nan 0.000 0.464 126 P HA 0.093 nan 4.420 nan 0.000 0.274 126 P C 0.465 177.859 177.300 0.156 0.000 1.231 126 P CA -0.303 62.959 63.100 0.270 0.000 0.790 126 P CB 1.070 32.867 31.700 0.162 0.000 0.951 127 T N -1.262 113.374 114.554 0.136 0.000 3.081 127 T HA 0.135 4.485 4.350 -0.000 0.000 0.255 127 T C 0.666 175.408 174.700 0.069 0.000 1.113 127 T CA 0.216 62.369 62.100 0.088 0.000 1.082 127 T CB -0.075 68.837 68.868 0.075 0.000 0.939 127 T HN 0.194 nan 8.240 nan 0.000 0.506 128 R N 1.975 122.522 120.500 0.078 0.000 2.740 128 R HA 0.586 4.926 4.340 -0.000 0.000 0.282 128 R C -2.815 173.514 176.300 0.048 0.000 0.969 128 R CA -2.525 53.609 56.100 0.057 0.000 0.918 128 R CB 0.873 31.207 30.300 0.058 0.000 1.175 128 R HN 0.208 nan 8.270 nan 0.000 0.464 129 P HA 0.266 nan 4.420 nan 0.000 0.279 129 P C -0.779 176.529 177.300 0.013 0.000 1.276 129 P CA -0.452 62.658 63.100 0.017 0.000 0.801 129 P CB 0.489 32.197 31.700 0.014 0.000 1.127 130 N N -2.782 115.917 118.700 -0.001 0.000 2.741 130 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 130 N C -0.527 174.984 175.510 0.002 0.000 1.115 130 N CA 0.691 53.740 53.050 -0.002 0.000 0.724 130 N CB -0.925 37.566 38.487 0.007 0.000 1.090 130 N HN 0.355 nan 8.380 nan 0.000 0.558 131 R N -0.045 120.447 120.500 -0.013 0.000 2.474 131 R HA 0.614 4.954 4.340 -0.000 0.000 0.295 131 R C -0.564 175.665 176.300 -0.118 0.000 0.980 131 R CA -0.512 55.586 56.100 -0.002 0.000 0.934 131 R CB 1.148 31.493 30.300 0.075 0.000 1.101 131 R HN 0.154 nan 8.270 nan 0.000 0.469 132 C N 4.290 123.555 119.300 -0.058 0.000 2.407 132 C HA 0.622 5.082 4.460 -0.000 0.000 0.328 132 C C -1.203 173.778 174.990 -0.015 0.000 1.137 132 C CA -0.688 58.266 59.018 -0.106 0.000 1.390 132 C CB -0.797 26.923 27.740 -0.034 0.000 1.989 132 C HN 0.849 nan 8.230 nan 0.000 0.432 133 Y N 0.454 120.693 120.300 -0.102 0.000 2.713 133 Y HA 0.668 5.218 4.550 -0.000 0.000 0.335 133 Y C -1.108 174.689 175.900 -0.171 0.000 1.222 133 Y CA -1.428 56.593 58.100 -0.132 0.000 1.061 133 Y CB 0.669 39.013 38.460 -0.194 0.000 1.314 133 Y HN 0.298 nan 8.280 nan 0.000 0.453 134 K N 1.030 121.516 120.400 0.143 0.000 2.118 134 K HA 0.528 4.848 4.320 -0.000 0.000 0.254 134 K C -1.537 175.076 176.600 0.021 0.000 0.961 134 K CA -0.773 55.576 56.287 0.103 0.000 0.876 134 K CB 1.394 34.062 32.500 0.281 0.000 1.077 134 K HN 0.528 nan 8.250 nan 0.000 0.440 135 F N 1.797 121.845 119.950 0.162 0.000 2.375 135 F HA 0.354 4.881 4.527 -0.000 0.000 0.333 135 F C 0.351 176.094 175.800 -0.095 0.000 1.104 135 F CA -0.456 57.583 58.000 0.065 0.000 1.149 135 F CB 0.611 39.656 39.000 0.076 0.000 1.190 135 F HN 0.083 nan 8.300 nan 0.000 0.533 136 L N 2.091 123.311 121.223 -0.006 0.000 2.354 136 L HA 0.914 5.254 4.340 -0.000 0.000 0.264 136 L C -0.658 176.088 176.870 -0.207 0.000 1.008 136 L CA -0.981 53.709 54.840 -0.250 0.000 0.819 136 L CB 2.061 43.853 42.059 -0.445 0.000 1.339 136 L HN 0.722 nan 8.230 nan 0.000 0.420 137 A N 1.811 124.438 122.820 -0.321 0.000 2.587 137 A HA 0.860 5.180 4.320 -0.000 0.000 0.293 137 A C -1.625 175.761 177.584 -0.330 0.000 1.087 137 A CA -0.446 51.326 52.037 -0.442 0.000 0.692 137 A CB 2.318 20.692 19.000 -1.045 0.000 1.291 137 A HN 0.523 nan 8.150 nan 0.000 0.407 138 Q N 0.607 120.321 119.800 -0.143 0.000 2.391 138 Q HA 0.533 4.872 4.340 -0.000 0.000 0.279 138 Q C -1.401 174.752 176.000 0.255 0.000 1.028 138 Q CA -0.538 55.296 55.803 0.051 0.000 0.836 138 Q CB 1.499 30.230 28.738 -0.011 0.000 1.414 138 Q HN 1.090 nan 8.270 nan 0.000 0.397 139 H N -0.007 119.211 119.070 0.246 0.000 2.908 139 H HA 1.008 5.564 4.556 -0.000 0.000 0.350 139 H C -1.575 173.866 175.328 0.189 0.000 1.217 139 H CA -0.917 55.290 56.048 0.265 0.000 1.168 139 H CB 1.463 31.414 29.762 0.315 0.000 1.891 139 H HN 0.651 nan 8.280 nan 0.000 0.566 140 A N 1.578 124.505 122.820 0.179 0.000 2.520 140 A HA 0.505 4.824 4.320 -0.000 0.000 0.298 140 A C -1.310 176.365 177.584 0.152 0.000 1.051 140 A CA -0.847 51.228 52.037 0.064 0.000 0.690 140 A CB 1.459 20.502 19.000 0.072 0.000 1.281 140 A HN 0.559 nan 8.150 nan 0.000 0.402 141 L N 2.158 123.410 121.223 0.048 0.000 2.272 141 L HA 0.614 4.953 4.340 -0.000 0.000 0.289 141 L C 0.321 177.193 176.870 0.004 0.000 1.032 141 L CA -0.700 54.130 54.840 -0.015 0.000 0.810 141 L CB 1.285 43.148 42.059 -0.327 0.000 1.205 141 L HN 0.781 nan 8.230 nan 0.000 0.422 142 R N 1.407 121.979 120.500 0.120 0.000 2.643 142 R HA 0.371 4.710 4.340 -0.000 0.000 0.272 142 R C 0.211 176.656 176.300 0.241 0.000 0.995 142 R CA -0.298 55.885 56.100 0.139 0.000 1.032 142 R CB 1.489 31.872 30.300 0.138 0.000 1.126 142 R HN 0.730 nan 8.270 nan 0.000 0.505 143 C N 0.436 119.856 119.300 0.201 0.000 2.628 143 C HA 0.455 4.915 4.460 -0.000 0.000 0.393 143 C C -0.786 174.302 174.990 0.163 0.000 1.328 143 C CA 0.061 59.208 59.018 0.214 0.000 2.079 143 C CB -0.064 27.796 27.740 0.199 0.000 2.663 143 C HN 0.744 nan 8.230 nan 0.000 0.557 144 D N 0.933 121.409 120.400 0.126 0.000 2.391 144 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 144 D C -1.889 174.483 176.300 0.119 0.000 1.069 144 D CA -1.625 52.438 54.000 0.104 0.000 0.831 144 D CB 1.271 42.121 40.800 0.083 0.000 1.204 144 D HN 0.054 nan 8.370 nan 0.000 0.503 145 P HA -0.088 nan 4.420 nan 0.000 0.231 145 P C -0.055 177.317 177.300 0.119 0.000 1.158 145 P CA 0.557 63.724 63.100 0.113 0.000 0.763 145 P CB 0.147 31.895 31.700 0.079 0.000 0.805 146 D N 0.079 120.547 120.400 0.113 0.000 2.429 146 D HA 0.031 4.671 4.640 -0.000 0.000 0.253 146 D C -0.853 175.575 176.300 0.214 0.000 1.294 146 D CA -0.018 54.052 54.000 0.116 0.000 1.063 146 D CB -0.958 39.893 40.800 0.085 0.000 1.096 146 D HN 0.027 nan 8.370 nan 0.000 0.516 147 Y N 2.448 122.757 120.300 0.015 0.000 1.998 147 Y HA 0.115 4.665 4.550 -0.000 0.000 0.311 147 Y C -2.095 173.803 175.900 -0.003 0.000 1.290 147 Y CA -0.956 57.145 58.100 0.002 0.000 1.671 147 Y CB -0.414 38.053 38.460 0.012 0.000 1.259 147 Y HN 0.033 nan 8.280 nan 0.000 0.382 148 V N 8.719 128.349 119.914 -0.473 0.000 2.364 148 V HA 0.498 4.618 4.120 -0.000 0.000 0.272 148 V C -1.945 173.626 176.094 -0.871 0.000 1.036 148 V CA -1.378 60.617 62.300 -0.507 0.000 0.880 148 V CB 0.992 32.666 31.823 -0.249 0.000 0.991 148 V HN 0.601 nan 8.190 nan 0.000 0.460 149 P HA 0.254 nan 4.420 nan 0.000 0.274 149 P C -0.232 176.910 177.300 -0.264 0.000 1.231 149 P CA -0.421 62.330 63.100 -0.582 0.000 0.790 149 P CB 0.344 31.949 31.700 -0.158 0.000 0.951 150 H N 1.127 120.224 119.070 0.044 0.000 2.972 150 H HA -0.042 4.514 4.556 -0.000 0.000 0.343 150 H C 0.664 176.083 175.328 0.152 0.000 1.054 150 H CA 0.699 56.797 56.048 0.083 0.000 1.412 150 H CB 0.330 30.146 29.762 0.090 0.000 1.385 150 H HN 0.484 nan 8.280 nan 0.000 0.600 151 D N 1.758 122.278 120.400 0.200 0.000 2.234 151 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 151 D C -0.021 176.403 176.300 0.206 0.000 0.962 151 D CA 0.741 54.822 54.000 0.136 0.000 0.855 151 D CB 0.551 41.380 40.800 0.048 0.000 0.951 151 D HN 0.176 nan 8.370 nan 0.000 0.500 152 V N 1.655 121.686 119.914 0.194 0.000 2.623 152 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 152 V C -0.010 176.105 176.094 0.034 0.000 1.054 152 V CA -0.975 61.398 62.300 0.121 0.000 0.882 152 V CB 2.015 33.864 31.823 0.042 0.000 1.002 152 V HN 0.010 nan 8.190 nan 0.000 0.424 153 I N 1.157 121.702 120.570 -0.042 0.000 3.108 153 I HA 0.800 4.970 4.170 -0.000 0.000 0.312 153 I C -0.389 175.638 176.117 -0.149 0.000 1.095 153 I CA -1.181 60.011 61.300 -0.179 0.000 1.000 153 I CB 2.097 39.868 38.000 -0.382 0.000 1.229 153 I HN 0.337 nan 8.210 nan 0.000 0.454 154 R N 2.373 122.780 120.500 -0.155 0.000 2.500 154 R HA 0.541 4.880 4.340 -0.000 0.000 0.275 154 R C -0.569 175.652 176.300 -0.132 0.000 1.051 154 R CA -0.823 55.204 56.100 -0.122 0.000 1.088 154 R CB 0.948 31.185 30.300 -0.104 0.000 1.063 154 R HN 0.650 nan 8.270 nan 0.000 0.511 155 I N 2.007 122.509 120.570 -0.114 0.000 2.452 155 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 155 I C -0.134 175.927 176.117 -0.094 0.000 1.079 155 I CA -0.026 61.201 61.300 -0.121 0.000 1.387 155 I CB 0.630 38.551 38.000 -0.133 0.000 1.404 155 I HN -0.001 nan 8.210 nan 0.000 0.522 156 V N 6.406 126.265 119.914 -0.092 0.000 2.462 156 V HA 0.200 4.319 4.120 -0.000 0.000 0.288 156 V C -0.194 175.878 176.094 -0.035 0.000 1.020 156 V CA -0.685 61.581 62.300 -0.056 0.000 0.857 156 V CB 1.236 33.023 31.823 -0.060 0.000 1.013 156 V HN 0.774 nan 8.190 nan 0.000 0.431 157 E N 2.585 122.788 120.200 0.004 0.000 2.210 157 E HA -0.160 4.190 4.350 -0.000 0.000 0.201 157 E C -1.910 174.712 176.600 0.036 0.000 1.339 157 E CA 0.362 56.792 56.400 0.051 0.000 0.699 157 E CB -0.973 28.754 29.700 0.045 0.000 1.126 157 E HN 0.680 nan 8.360 nan 0.000 0.355 158 P HA 0.140 nan 4.420 nan 0.000 0.277 158 P C -0.039 177.257 177.300 -0.007 0.000 1.271 158 P CA -0.444 62.601 63.100 -0.091 0.000 0.795 158 P CB 0.919 32.458 31.700 -0.267 0.000 1.101 159 S N -0.105 115.594 115.700 -0.003 0.000 2.523 159 S HA 0.248 4.718 4.470 -0.000 0.000 0.275 159 S C -0.927 173.692 174.600 0.032 0.000 1.281 159 S CA -0.663 57.617 58.200 0.134 0.000 1.050 159 S CB -0.420 62.933 63.200 0.255 0.000 0.937 159 S HN 0.254 nan 8.310 nan 0.000 0.492 160 W N 4.512 125.861 121.300 0.081 0.000 2.335 160 W HA 0.403 5.062 4.660 -0.001 0.000 0.306 160 W C -0.272 176.316 176.519 0.116 0.000 1.216 160 W CA -0.673 56.720 57.345 0.081 0.000 1.237 160 W CB 0.408 29.907 29.460 0.065 0.000 1.243 160 W HN 0.295 nan 8.180 nan 0.000 0.493 161 V N 4.798 124.875 119.914 0.272 0.000 2.530 161 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 161 V C 1.037 177.289 176.094 0.263 0.000 1.048 161 V CA -0.542 61.913 62.300 0.259 0.000 0.997 161 V CB 0.268 32.226 31.823 0.226 0.000 0.987 161 V HN 0.712 nan 8.190 nan 0.000 0.477 162 G N 2.608 111.529 108.800 0.202 0.000 2.611 162 G HA2 0.256 4.216 3.960 -0.000 0.000 0.273 162 G HA3 0.256 4.216 3.960 -0.000 0.000 0.273 162 G C 1.137 176.122 174.900 0.142 0.000 1.305 162 G CA 0.247 45.440 45.100 0.154 0.000 1.010 162 G HN 0.941 nan 8.290 nan 0.000 0.509 163 S N -0.494 115.268 115.700 0.103 0.000 2.515 163 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 163 S C 1.742 176.387 174.600 0.074 0.000 0.987 163 S CA 1.165 59.419 58.200 0.090 0.000 0.936 163 S CB -0.337 62.899 63.200 0.059 0.000 0.766 163 S HN 0.705 nan 8.310 nan 0.000 0.528 164 N N 1.938 120.674 118.700 0.060 0.000 2.521 164 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 164 N C -0.211 175.321 175.510 0.036 0.000 1.146 164 N CA 0.584 53.657 53.050 0.039 0.000 0.893 164 N CB -1.176 37.324 38.487 0.022 0.000 0.975 164 N HN 0.278 nan 8.380 nan 0.000 0.451 165 N N 0.393 119.133 118.700 0.066 0.000 2.721 165 N HA -0.183 4.556 4.740 -0.000 0.000 0.249 165 N C -1.282 174.191 175.510 -0.062 0.000 1.072 165 N CA 0.905 53.964 53.050 0.015 0.000 0.710 165 N CB -1.382 37.096 38.487 -0.016 0.000 0.993 165 N HN 0.672 nan 8.380 nan 0.000 0.547 166 E N -0.344 119.863 120.200 0.013 0.000 2.272 166 E HA 0.287 4.637 4.350 -0.000 0.000 0.269 166 E C -1.175 175.493 176.600 0.114 0.000 0.877 166 E CA -0.621 55.795 56.400 0.027 0.000 0.755 166 E CB 1.929 31.637 29.700 0.014 0.000 1.192 166 E HN 0.239 nan 8.360 nan 0.000 0.422 167 Y N 2.625 122.907 120.300 -0.030 0.000 2.331 167 Y HA 0.398 4.948 4.550 -0.000 0.000 0.338 167 Y C -0.640 175.261 175.900 0.002 0.000 0.976 167 Y CA -0.745 57.353 58.100 -0.003 0.000 1.137 167 Y CB 0.870 39.339 38.460 0.015 0.000 1.172 167 Y HN 0.359 nan 8.280 nan 0.000 0.478 168 R N 7.493 127.800 120.500 -0.321 0.000 2.409 168 R HA 0.496 4.836 4.340 -0.000 0.000 0.313 168 R C -1.530 174.632 176.300 -0.229 0.000 0.953 168 R CA -0.612 55.370 56.100 -0.196 0.000 0.849 168 R CB 1.586 31.726 30.300 -0.267 0.000 1.171 168 R HN 0.656 nan 8.270 nan 0.000 0.458 169 I N 1.630 122.130 120.570 -0.116 0.000 2.355 169 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 169 I C 0.400 176.467 176.117 -0.084 0.000 0.999 169 I CA -0.588 60.578 61.300 -0.225 0.000 1.163 169 I CB 1.958 39.747 38.000 -0.351 0.000 1.316 169 I HN 0.485 nan 8.210 nan 0.000 0.454 170 S N 6.180 121.762 115.700 -0.195 0.000 2.533 170 S HA 0.276 4.746 4.470 -0.000 0.000 0.282 170 S C 0.834 175.291 174.600 -0.239 0.000 1.304 170 S CA -0.214 57.650 58.200 -0.561 0.000 1.063 170 S CB 0.439 63.363 63.200 -0.460 0.000 0.881 170 S HN 0.599 nan 8.310 nan 0.000 0.493 171 L N 3.909 125.019 121.223 -0.188 0.000 2.616 171 L HA 0.352 4.692 4.340 -0.000 0.000 0.229 171 L C 1.373 178.387 176.870 0.240 0.000 1.110 171 L CA -0.208 54.700 54.840 0.113 0.000 0.884 171 L CB -0.562 41.626 42.059 0.214 0.000 1.115 171 L HN 0.718 nan 8.230 nan 0.000 0.481 172 A N 1.816 124.677 122.820 0.068 0.000 2.483 172 A HA 0.283 4.602 4.320 -0.000 0.000 0.238 172 A C 0.604 178.293 177.584 0.175 0.000 1.070 172 A CA 0.299 52.402 52.037 0.110 0.000 0.770 172 A CB 0.269 19.274 19.000 0.009 0.000 1.008 172 A HN 0.398 nan 8.150 nan 0.000 0.497 188 T N -1.178 113.647 114.554 0.451 0.000 2.859 188 T HA 0.348 4.698 4.350 -0.000 0.000 0.281 188 T C 0.511 175.529 174.700 0.529 0.000 1.005 188 T CA -0.606 61.761 62.100 0.444 0.000 1.025 188 T CB 1.699 70.925 68.868 0.597 0.000 0.977 188 T HN 0.111 nan 8.240 nan 0.000 0.458 189 N N 1.001 119.901 118.700 0.334 0.000 2.354 189 N HA 0.062 4.802 4.740 -0.000 0.000 0.179 189 N C 0.607 176.318 175.510 0.334 0.000 1.021 189 N CA 0.607 53.821 53.050 0.273 0.000 0.887 189 N CB 0.069 38.633 38.487 0.128 0.000 0.974 189 N HN 0.889 nan 8.380 nan 0.000 0.437 190 S N -1.785 114.079 115.700 0.274 0.000 2.607 190 S HA 0.306 4.776 4.470 -0.000 0.000 0.273 190 S C 0.379 174.573 174.600 -0.677 0.000 1.148 190 S CA -0.807 57.361 58.200 -0.053 0.000 0.833 190 S CB 0.681 63.853 63.200 -0.048 0.000 1.130 190 S HN -0.034 nan 8.310 nan 0.000 0.470 191 F N 1.376 120.498 119.950 -1.381 0.000 2.186 191 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 191 F C 2.298 177.831 175.800 -0.445 0.000 1.090 191 F CA 2.023 59.254 58.000 -1.282 0.000 1.307 191 F CB -0.316 38.162 39.000 -0.870 0.000 1.019 191 F HN 0.950 nan 8.300 nan 0.000 0.489 192 E N -0.162 119.825 120.200 -0.356 0.000 2.085 192 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 192 E C 2.130 178.595 176.600 -0.225 0.000 0.994 192 E CA 1.639 57.869 56.400 -0.282 0.000 0.801 192 E CB -0.169 29.450 29.700 -0.135 0.000 0.743 192 E HN 0.601 nan 8.360 nan 0.000 0.453 193 Q N -0.642 119.068 119.800 -0.150 0.000 2.119 193 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 193 Q C 2.009 177.991 176.000 -0.029 0.000 0.972 193 Q CA 1.243 57.014 55.803 -0.054 0.000 0.847 193 Q CB -0.185 28.568 28.738 0.026 0.000 0.903 193 Q HN 0.320 nan 8.270 nan 0.000 0.433 194 F N 1.209 121.023 119.950 -0.227 0.000 2.134 194 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 194 F C 1.762 177.490 175.800 -0.120 0.000 1.097 194 F CA 1.076 58.997 58.000 -0.133 0.000 1.264 194 F CB 0.028 38.873 39.000 -0.258 0.000 1.001 194 F HN -0.011 nan 8.300 nan 0.000 0.479 195 I N 0.370 120.787 120.570 -0.256 0.000 2.353 195 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 195 I C 1.880 177.978 176.117 -0.031 0.000 1.119 195 I CA 1.159 62.358 61.300 -0.169 0.000 1.417 195 I CB -1.471 36.279 38.000 -0.417 0.000 1.078 195 I HN 0.126 nan 8.210 nan 0.000 0.421 196 D N 1.037 121.372 120.400 -0.109 0.000 2.178 196 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 196 D C 2.017 178.259 176.300 -0.097 0.000 0.980 196 D CA 0.948 54.904 54.000 -0.073 0.000 0.842 196 D CB -0.141 40.617 40.800 -0.069 0.000 0.948 196 D HN 0.318 nan 8.370 nan 0.000 0.472 197 R N 0.572 120.986 120.500 -0.143 0.000 2.335 197 R HA 0.084 4.423 4.340 -0.000 0.000 0.223 197 R C 0.716 176.802 176.300 -0.357 0.000 0.940 197 R CA 0.049 56.040 56.100 -0.182 0.000 1.086 197 R CB 0.138 30.371 30.300 -0.111 0.000 1.073 197 R HN 0.008 nan 8.270 nan 0.000 0.504 198 V N -1.734 117.914 119.914 -0.443 0.000 4.931 198 V HA -0.296 3.824 4.120 -0.000 0.000 0.254 198 V C 0.733 176.049 176.094 -1.298 0.000 0.620 198 V CA 1.182 62.855 62.300 -1.046 0.000 0.715 198 V CB -2.179 29.103 31.823 -0.902 0.000 0.589 198 V HN 0.375 nan 8.190 nan 0.000 0.982 199 I N -0.186 119.773 120.570 -1.017 0.000 2.830 199 I HA -0.103 4.067 4.170 -0.000 0.000 0.263 199 I C 2.338 178.037 176.117 -0.698 0.000 1.230 199 I CA 1.740 62.591 61.300 -0.749 0.000 1.480 199 I CB -0.326 37.334 38.000 -0.567 0.000 1.095 199 I HN 0.869 nan 8.210 nan 0.000 0.455 200 W N 1.425 122.188 121.300 -0.894 0.000 2.421 200 W HA -0.095 4.564 4.660 -0.000 0.000 0.270 200 W C 1.379 177.477 176.519 -0.701 0.000 1.233 200 W CA 0.348 57.083 57.345 -1.016 0.000 1.226 200 W CB -1.088 27.375 29.460 -1.661 0.000 1.121 200 W HN 0.144 nan 8.180 nan 0.000 0.579 201 E N 1.293 120.951 120.200 -0.903 0.000 2.409 201 E HA -0.119 4.230 4.350 -0.000 0.000 0.198 201 E C 1.346 177.746 176.600 -0.334 0.000 1.024 201 E CA 0.551 56.589 56.400 -0.604 0.000 0.861 201 E CB -0.340 28.882 29.700 -0.797 0.000 0.788 201 E HN 0.385 nan 8.360 nan 0.000 0.521 202 N N 0.328 118.912 118.700 -0.194 0.000 2.494 202 N HA -0.030 4.710 4.740 -0.000 0.000 0.182 202 N C 0.150 175.801 175.510 0.236 0.000 1.076 202 N CA 0.382 53.462 53.050 0.050 0.000 0.908 202 N CB 0.122 38.720 38.487 0.184 0.000 0.967 202 N HN 0.123 nan 8.380 nan 0.000 0.449 203 F N -2.642 117.325 119.950 0.029 0.000 2.641 203 F HA 0.471 4.998 4.527 -0.000 0.000 0.308 203 F C -1.018 174.889 175.800 0.178 0.000 1.105 203 F CA -2.003 56.050 58.000 0.090 0.000 0.964 203 F CB 0.194 39.320 39.000 0.209 0.000 1.294 203 F HN -0.277 nan 8.300 nan 0.000 0.442 204 Y N 1.367 121.835 120.300 0.280 0.000 2.301 204 Y HA 0.327 4.877 4.550 -0.000 0.000 0.328 204 Y C 0.670 176.540 175.900 -0.050 0.000 1.242 204 Y CA -0.390 57.786 58.100 0.127 0.000 1.323 204 Y CB 0.901 39.418 38.460 0.095 0.000 1.266 204 Y HN 0.615 nan 8.280 nan 0.000 0.527 205 K N 5.676 126.046 120.400 -0.051 0.000 2.284 205 K HA 0.259 4.579 4.320 -0.000 0.000 0.287 205 K C -2.798 173.643 176.600 -0.266 0.000 1.081 205 K CA -1.792 54.117 56.287 -0.629 0.000 0.910 205 K CB 0.454 32.670 32.500 -0.474 0.000 1.088 205 K HN 0.330 nan 8.250 nan 0.000 0.478 206 P HA 0.276 nan 4.420 nan 0.000 0.290 206 P C -0.700 176.748 177.300 0.246 0.000 1.275 206 P CA -0.622 62.526 63.100 0.080 0.000 0.841 206 P CB 0.972 32.742 31.700 0.117 0.000 1.042 207 I N -0.227 120.469 120.570 0.210 0.000 2.646 207 I HA 0.787 4.957 4.170 -0.000 0.000 0.299 207 I C -1.170 175.030 176.117 0.138 0.000 1.036 207 I CA -1.239 60.141 61.300 0.133 0.000 1.074 207 I CB 2.446 40.510 38.000 0.107 0.000 1.258 207 I HN -0.008 nan 8.210 nan 0.000 0.430 208 V N 4.736 124.647 119.914 -0.005 0.000 2.888 208 V HA 0.487 4.607 4.120 -0.000 0.000 0.309 208 V C -1.289 174.722 176.094 -0.139 0.000 1.114 208 V CA -0.569 61.783 62.300 0.087 0.000 0.940 208 V CB 1.956 33.872 31.823 0.154 0.000 1.021 208 V HN 0.671 nan 8.190 nan 0.000 0.426 209 Y N 3.556 123.882 120.300 0.042 0.000 2.429 209 Y HA 0.724 5.274 4.550 -0.000 0.000 0.342 209 Y C -0.183 175.683 175.900 -0.058 0.000 1.004 209 Y CA -0.931 57.165 58.100 -0.005 0.000 1.075 209 Y CB 2.005 40.460 38.460 -0.008 0.000 1.214 209 Y HN 0.336 nan 8.280 nan 0.000 0.455 210 I N 2.131 122.759 120.570 0.095 0.000 2.545 210 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 210 I C 0.224 176.373 176.117 0.054 0.000 1.040 210 I CA -0.428 60.893 61.300 0.035 0.000 1.068 210 I CB 1.480 39.496 38.000 0.026 0.000 1.251 210 I HN 0.777 nan 8.210 nan 0.000 0.424 211 G N 3.374 112.189 108.800 0.024 0.000 2.975 211 G HA2 0.797 4.757 3.960 -0.000 0.000 0.291 211 G HA3 0.797 4.757 3.960 -0.000 0.000 0.291 211 G C -0.991 173.886 174.900 -0.038 0.000 1.334 211 G CA -0.266 44.822 45.100 -0.020 0.000 0.843 211 G HN 0.634 nan 8.290 nan 0.000 0.548 212 T N -2.789 111.660 114.554 -0.176 0.000 2.865 212 T HA 0.500 4.850 4.350 -0.000 0.000 0.294 212 T C -0.493 174.048 174.700 -0.266 0.000 1.119 212 T CA 0.128 62.060 62.100 -0.279 0.000 1.007 212 T CB 2.158 70.650 68.868 -0.627 0.000 1.225 212 T HN 0.540 nan 8.240 nan 0.000 0.515 213 D N -0.065 120.207 120.400 -0.214 0.000 2.370 213 D HA 0.178 4.817 4.640 -0.000 0.000 0.230 213 D C 0.577 176.826 176.300 -0.085 0.000 1.143 213 D CA -0.312 53.609 54.000 -0.131 0.000 0.834 213 D CB -0.200 40.592 40.800 -0.012 0.000 0.944 213 D HN 0.406 nan 8.370 nan 0.000 0.504 214 S N -0.682 114.901 115.700 -0.195 0.000 2.592 214 S HA 0.485 4.954 4.470 -0.000 0.000 0.271 214 S C 1.005 175.532 174.600 -0.122 0.000 1.326 214 S CA -0.098 57.996 58.200 -0.176 0.000 1.024 214 S CB 1.117 64.082 63.200 -0.392 0.000 0.921 214 S HN 0.298 nan 8.310 nan 0.000 0.527 215 A N 2.708 125.484 122.820 -0.073 0.000 2.345 215 A HA 0.322 4.642 4.320 -0.000 0.000 0.225 215 A C 0.416 177.965 177.584 -0.059 0.000 1.243 215 A CA -0.169 51.835 52.037 -0.054 0.000 0.875 215 A CB -0.345 18.640 19.000 -0.024 0.000 0.929 215 A HN 0.882 nan 8.150 nan 0.000 0.502 216 E N -0.012 120.138 120.200 -0.083 0.000 2.378 216 E HA 0.472 4.822 4.350 -0.000 0.000 0.265 216 E C -0.674 175.862 176.600 -0.107 0.000 0.932 216 E CA -1.093 55.264 56.400 -0.073 0.000 0.795 216 E CB 0.417 30.088 29.700 -0.048 0.000 1.296 216 E HN 0.353 nan 8.360 nan 0.000 0.438 217 E N 1.025 121.177 120.200 -0.080 0.000 2.398 217 E HA 0.114 4.464 4.350 -0.000 0.000 0.263 217 E C -0.606 175.929 176.600 -0.108 0.000 1.046 217 E CA -0.245 56.103 56.400 -0.088 0.000 0.908 217 E CB 0.595 30.264 29.700 -0.052 0.000 0.963 217 E HN 0.334 nan 8.360 nan 0.000 0.431 218 E N 2.303 122.418 120.200 -0.140 0.000 2.234 218 E HA 0.154 4.504 4.350 -0.000 0.000 0.266 218 E C -1.134 175.445 176.600 -0.035 0.000 0.877 218 E CA -0.664 55.655 56.400 -0.134 0.000 0.758 218 E CB 1.894 31.354 29.700 -0.400 0.000 1.170 218 E HN 0.634 nan 8.360 nan 0.000 0.415 219 E N 3.701 123.919 120.200 0.029 0.000 2.229 219 E HA 0.359 4.709 4.350 -0.000 0.000 0.283 219 E C -0.328 176.346 176.600 0.124 0.000 1.030 219 E CA -0.355 56.081 56.400 0.061 0.000 0.836 219 E CB 0.615 30.348 29.700 0.053 0.000 1.068 219 E HN 0.467 nan 8.360 nan 0.000 0.401 220 I N 2.046 122.695 120.570 0.131 0.000 2.647 220 I HA 0.433 4.603 4.170 -0.000 0.000 0.295 220 I C -1.613 174.573 176.117 0.115 0.000 1.078 220 I CA -1.356 60.060 61.300 0.195 0.000 1.048 220 I CB 1.584 39.774 38.000 0.316 0.000 1.239 220 I HN 0.387 nan 8.210 nan 0.000 0.421 221 L N 6.663 127.944 121.223 0.098 0.000 2.272 221 L HA 0.610 4.949 4.340 -0.000 0.000 0.289 221 L C -1.146 175.727 176.870 0.006 0.000 1.032 221 L CA -0.208 54.662 54.840 0.050 0.000 0.810 221 L CB 1.164 43.251 42.059 0.045 0.000 1.205 221 L HN 0.631 nan 8.230 nan 0.000 0.422 222 L N 4.529 125.752 121.223 -0.001 0.000 2.325 222 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 222 L C -0.218 176.611 176.870 -0.069 0.000 1.023 222 L CA -0.490 54.320 54.840 -0.049 0.000 0.811 222 L CB 1.751 43.791 42.059 -0.032 0.000 1.249 222 L HN 0.600 nan 8.230 nan 0.000 0.431 223 E N 2.038 122.167 120.200 -0.118 0.000 2.218 223 E HA 0.508 4.858 4.350 -0.000 0.000 0.263 223 E C -1.786 174.667 176.600 -0.246 0.000 0.879 223 E CA -0.616 55.684 56.400 -0.166 0.000 0.762 223 E CB 2.223 31.863 29.700 -0.100 0.000 1.166 223 E HN 0.336 nan 8.360 nan 0.000 0.415 224 V N 3.450 123.075 119.914 -0.480 0.000 2.417 224 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 224 V C -0.332 175.576 176.094 -0.309 0.000 1.024 224 V CA -0.418 61.590 62.300 -0.487 0.000 0.861 224 V CB 1.559 32.816 31.823 -0.943 0.000 0.985 224 V HN 0.666 nan 8.190 nan 0.000 0.436 225 S N 4.704 120.349 115.700 -0.091 0.000 2.632 225 S HA 0.771 5.241 4.470 -0.000 0.000 0.289 225 S C -0.891 173.769 174.600 0.101 0.000 1.115 225 S CA -0.722 57.486 58.200 0.013 0.000 0.889 225 S CB 1.950 65.159 63.200 0.014 0.000 1.116 225 S HN 0.495 nan 8.310 nan 0.000 0.486 226 L N 1.736 123.038 121.223 0.132 0.000 2.313 226 L HA 0.629 4.969 4.340 -0.000 0.000 0.283 226 L C -1.154 175.760 176.870 0.073 0.000 1.013 226 L CA -0.815 54.077 54.840 0.086 0.000 0.816 226 L CB 1.612 43.710 42.059 0.065 0.000 1.236 226 L HN 0.312 nan 8.230 nan 0.000 0.419 227 V N 3.688 123.621 119.914 0.031 0.000 2.357 227 V HA 0.358 4.478 4.120 -0.000 0.000 0.284 227 V C -0.264 175.834 176.094 0.008 0.000 1.018 227 V CA -0.392 61.913 62.300 0.008 0.000 0.841 227 V CB 1.140 32.838 31.823 -0.209 0.000 0.991 227 V HN 0.378 nan 8.190 nan 0.000 0.437 228 F N 4.199 124.189 119.950 0.067 0.000 2.396 228 F HA 0.468 4.995 4.527 -0.000 0.000 0.343 228 F C 0.848 176.697 175.800 0.081 0.000 1.104 228 F CA -0.463 57.587 58.000 0.084 0.000 1.161 228 F CB 1.061 40.124 39.000 0.105 0.000 1.146 228 F HN 0.207 nan 8.300 nan 0.000 0.522 229 K N 3.500 124.069 120.400 0.282 0.000 2.253 229 K HA 0.483 4.803 4.320 -0.000 0.000 0.277 229 K C -0.946 175.777 176.600 0.206 0.000 1.053 229 K CA -0.382 56.040 56.287 0.226 0.000 0.892 229 K CB 1.585 34.257 32.500 0.286 0.000 1.102 229 K HN 0.326 nan 8.250 nan 0.000 0.469 230 V N 3.245 123.251 119.914 0.153 0.000 2.487 230 V HA 0.330 4.449 4.120 -0.000 0.000 0.298 230 V C 0.047 176.177 176.094 0.060 0.000 1.028 230 V CA -1.000 61.377 62.300 0.128 0.000 0.860 230 V CB 1.904 33.803 31.823 0.127 0.000 0.991 230 V HN 0.541 nan 8.190 nan 0.000 0.427 231 K N 3.926 124.361 120.400 0.059 0.000 2.281 231 K HA 0.431 4.751 4.320 -0.000 0.000 0.272 231 K C -0.401 176.117 176.600 -0.137 0.000 1.048 231 K CA -0.367 55.883 56.287 -0.061 0.000 0.898 231 K CB 1.146 33.651 32.500 0.009 0.000 1.128 231 K HN 0.859 nan 8.250 nan 0.000 0.460 232 E N 4.298 124.352 120.200 -0.244 0.000 2.175 232 E HA 0.197 4.547 4.350 -0.000 0.000 0.278 232 E C -1.360 175.023 176.600 -0.362 0.000 0.969 232 E CA -0.681 55.620 56.400 -0.165 0.000 0.796 232 E CB 0.646 30.291 29.700 -0.092 0.000 1.104 232 E HN 0.451 nan 8.360 nan 0.000 0.395 233 F N 3.316 123.267 119.950 0.003 0.000 2.319 233 F HA 0.394 4.921 4.527 -0.000 0.000 0.356 233 F C 0.209 176.003 175.800 -0.009 0.000 1.100 233 F CA -0.642 57.357 58.000 -0.001 0.000 1.220 233 F CB 1.205 40.207 39.000 0.002 0.000 1.506 233 F HN 0.389 nan 8.300 nan 0.000 0.512 234 A N 3.451 126.312 122.820 0.069 0.000 2.276 234 A HA 0.690 5.009 4.320 -0.000 0.000 0.300 234 A C -2.111 175.493 177.584 0.033 0.000 1.235 234 A CA -1.444 50.613 52.037 0.033 0.000 0.867 234 A CB -0.147 18.845 19.000 -0.014 0.000 1.137 234 A HN 0.340 nan 8.150 nan 0.000 0.527 235 P HA 0.173 nan 4.420 nan 0.000 0.269 235 P C -0.618 176.680 177.300 -0.004 0.000 1.215 235 P CA -0.223 62.889 63.100 0.021 0.000 0.780 235 P CB 0.470 32.177 31.700 0.012 0.000 0.898 236 D N 0.757 121.157 120.400 -0.000 0.000 2.498 236 D HA 0.398 5.038 4.640 -0.000 0.000 0.229 236 D C -0.944 175.341 176.300 -0.026 0.000 1.188 236 D CA 0.041 54.034 54.000 -0.012 0.000 1.028 236 D CB -0.969 39.831 40.800 0.000 0.000 1.087 236 D HN 0.461 nan 8.370 nan 0.000 0.510 237 A N 3.442 126.227 122.820 -0.058 0.000 2.540 237 A HA 0.602 4.921 4.320 -0.000 0.000 0.297 237 A C -2.569 174.903 177.584 -0.187 0.000 1.056 237 A CA -1.143 50.832 52.037 -0.104 0.000 0.700 237 A CB 1.089 20.041 19.000 -0.081 0.000 1.280 237 A HN 0.407 nan 8.150 nan 0.000 0.398 238 P HA 0.560 nan 4.420 nan 0.000 0.278 238 P C -0.957 176.028 177.300 -0.525 0.000 1.266 238 P CA -0.527 62.321 63.100 -0.419 0.000 0.807 238 P CB 0.776 32.138 31.700 -0.564 0.000 1.094 239 L N 1.195 122.200 121.223 -0.363 0.000 2.265 239 L HA 0.413 4.753 4.340 -0.000 0.000 0.288 239 L C -0.913 175.823 176.870 -0.223 0.000 1.058 239 L CA -0.202 54.478 54.840 -0.266 0.000 0.809 239 L CB -0.559 41.428 42.059 -0.120 0.000 1.179 239 L HN 0.206 nan 8.230 nan 0.000 0.429 240 F N 2.428 122.335 119.950 -0.072 0.000 2.470 240 F HA 0.417 4.944 4.527 -0.000 0.000 0.329 240 F C 0.905 176.662 175.800 -0.071 0.000 1.072 240 F CA -1.116 56.824 58.000 -0.099 0.000 0.989 240 F CB 1.791 40.693 39.000 -0.163 0.000 1.193 240 F HN 0.353 nan 8.300 nan 0.000 0.481 241 T N 1.699 116.344 114.554 0.151 0.000 2.901 241 T HA 0.232 4.582 4.350 -0.000 0.000 0.301 241 T C 0.457 175.182 174.700 0.040 0.000 1.012 241 T CA -0.380 61.757 62.100 0.061 0.000 1.135 241 T CB 0.871 69.753 68.868 0.023 0.000 0.936 241 T HN 0.756 nan 8.240 nan 0.000 0.539 242 G N 3.845 112.665 108.800 0.035 0.000 2.467 242 G HA2 0.504 4.464 3.960 -0.000 0.000 0.257 242 G HA3 0.504 4.464 3.960 -0.000 0.000 0.257 242 G C -1.954 172.948 174.900 0.004 0.000 1.227 242 G CA -1.009 44.106 45.100 0.026 0.000 0.835 242 G HN 0.549 nan 8.290 nan 0.000 0.556 243 P HA 0.481 nan 4.420 nan 0.000 0.278 243 P C -0.193 177.093 177.300 -0.023 0.000 1.238 243 P CA -0.318 62.787 63.100 0.009 0.000 0.794 243 P CB 1.442 33.150 31.700 0.013 0.000 0.955 244 A N 2.686 125.506 122.820 0.001 0.000 2.371 244 A HA 0.469 4.788 4.320 -0.000 0.000 0.257 244 A C -0.415 177.105 177.584 -0.106 0.000 1.089 244 A CA -0.106 51.855 52.037 -0.126 0.000 0.794 244 A CB -0.689 18.354 19.000 0.071 0.000 1.029 244 A HN 0.596 nan 8.150 nan 0.000 0.488 245 Y N 0.000 120.124 120.300 -0.294 0.000 2.660 245 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 245 Y CA 0.000 57.969 58.100 -0.218 0.000 1.940 245 Y CB 0.000 38.381 38.460 -0.131 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758