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 1tt7_1_F DATA FIRST_RESID 2 DATA SEQUENCE STLFQALQAE KNADDVSVHV KTISTEDLPK DGVLIKVAYS GINYKDGLAG DATA SEQUENCE KAGGNIVREY PLILGIDAAG TVVSSNDPRF AEGDEVIATS YELGVSRDGG DATA SEQUENCE LSEYASVPGD WLVPLPQNLS LKEAXVYGTA GFTAALSVHR LEQNGLSPEK DATA SEQUENCE GSVLVTGATG GVGGIAVSXL NKRGYDVVAS TGNREAADYL KQLGASEVIS DATA SEQUENCE REDVYDGTLK ALSKQQWQGA VDPVGGKQLA SLLSKIQYGG SVAVSGLTGG DATA SEQUENCE GEVPATVYPF ILRGVSLLGI DSVYCPXDVR AAVWERXSSD LKPDQLLTIV DATA SEQUENCE DREVSLEETP GALKDILQNR IQGRVIVKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.553 174.600 -0.078 0.000 1.055 2 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 2 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 3 T N 1.618 116.109 114.554 -0.105 0.000 2.934 3 T HA 0.802 5.165 4.350 0.023 0.000 0.283 3 T C -0.358 174.273 174.700 -0.115 0.000 1.005 3 T CA -0.610 61.437 62.100 -0.089 0.000 1.041 3 T CB 0.686 69.519 68.868 -0.059 0.000 1.042 3 T HN 0.337 nan 8.240 nan 0.000 0.505 4 L N 2.635 123.797 121.223 -0.101 0.000 2.326 4 L HA 0.620 4.974 4.340 0.023 0.000 0.278 4 L C -0.318 176.524 176.870 -0.047 0.000 1.092 4 L CA -0.897 53.828 54.840 -0.190 0.000 0.810 4 L CB 0.422 42.391 42.059 -0.150 0.000 1.153 4 L HN 0.759 nan 8.230 nan 0.000 0.439 5 F N 0.001 119.961 119.950 0.017 0.000 2.654 5 F HA 0.720 5.262 4.527 0.024 0.000 0.334 5 F C -0.542 175.298 175.800 0.067 0.000 1.078 5 F CA -1.362 56.694 58.000 0.094 0.000 0.986 5 F CB 1.147 40.285 39.000 0.231 0.000 1.362 5 F HN 0.201 nan 8.300 nan 0.000 0.498 6 Q N 1.177 121.211 119.800 0.390 0.000 2.307 6 Q HA 0.756 5.109 4.340 0.023 0.000 0.262 6 Q C -1.240 174.936 176.000 0.293 0.000 0.961 6 Q CA -0.555 55.391 55.803 0.238 0.000 0.882 6 Q CB 1.744 30.563 28.738 0.136 0.000 1.264 6 Q HN 0.996 nan 8.270 nan 0.000 0.446 7 A N 3.351 126.318 122.820 0.244 0.000 2.414 7 A HA 0.540 4.874 4.320 0.023 0.000 0.306 7 A C -1.580 176.085 177.584 0.136 0.000 1.054 7 A CA -0.705 51.465 52.037 0.221 0.000 0.724 7 A CB 1.199 20.391 19.000 0.320 0.000 1.267 7 A HN 0.697 nan 8.150 nan 0.000 0.418 8 L N 2.654 123.938 121.223 0.103 0.000 2.312 8 L HA 0.335 4.689 4.340 0.023 0.000 0.287 8 L C -0.161 176.758 176.870 0.081 0.000 1.091 8 L CA 0.374 55.262 54.840 0.079 0.000 0.846 8 L CB 0.363 42.453 42.059 0.053 0.000 1.219 8 L HN 0.925 nan 8.230 nan 0.000 0.439 9 Q N 3.569 123.423 119.800 0.090 0.000 2.337 9 Q HA 0.655 5.008 4.340 0.023 0.000 0.266 9 Q C -1.027 175.024 176.000 0.086 0.000 1.023 9 Q CA -0.667 55.192 55.803 0.093 0.000 0.829 9 Q CB 2.253 31.052 28.738 0.101 0.000 1.306 9 Q HN 0.811 nan 8.270 nan 0.000 0.449 10 A N 3.415 126.296 122.820 0.101 0.000 2.303 10 A HA 0.589 4.923 4.320 0.023 0.000 0.317 10 A C -0.718 176.955 177.584 0.148 0.000 1.149 10 A CA -0.302 51.809 52.037 0.123 0.000 0.822 10 A CB 1.207 20.335 19.000 0.214 0.000 1.131 10 A HN 0.712 nan 8.150 nan 0.000 0.493 11 E N 1.018 121.274 120.200 0.092 0.000 2.291 11 E HA 0.211 4.575 4.350 0.023 0.000 0.276 11 E C -1.552 175.030 176.600 -0.030 0.000 0.896 11 E CA -0.481 55.965 56.400 0.076 0.000 0.774 11 E CB 1.756 31.500 29.700 0.072 0.000 1.227 11 E HN 0.651 nan 8.360 nan 0.000 0.413 12 K N 3.788 124.158 120.400 -0.049 0.000 2.267 12 K HA 0.287 4.621 4.320 0.023 0.000 0.282 12 K C -0.610 175.950 176.600 -0.066 0.000 1.078 12 K CA -0.279 55.909 56.287 -0.166 0.000 0.903 12 K CB 0.387 32.752 32.500 -0.225 0.000 1.111 12 K HN 0.320 nan 8.250 nan 0.000 0.475 13 N N 3.734 122.393 118.700 -0.069 0.000 2.457 13 N HA 0.114 4.868 4.740 0.023 0.000 0.250 13 N C 0.293 175.779 175.510 -0.040 0.000 0.982 13 N CA 0.403 53.433 53.050 -0.034 0.000 0.941 13 N CB 1.612 40.089 38.487 -0.017 0.000 1.120 13 N HN 0.822 nan 8.380 nan 0.000 0.505 14 A N 3.841 126.646 122.820 -0.026 0.000 4.974 14 A HA -0.320 4.014 4.320 0.023 0.000 0.339 14 A C 0.557 178.120 177.584 -0.034 0.000 1.785 14 A CA 1.973 53.997 52.037 -0.022 0.000 0.707 14 A CB -1.286 17.704 19.000 -0.018 0.000 1.430 14 A HN 0.637 nan 8.150 nan 0.000 0.398 15 D N 0.172 120.547 120.400 -0.043 0.000 2.469 15 D HA 0.339 4.993 4.640 0.023 0.000 0.215 15 D C -0.310 175.940 176.300 -0.083 0.000 1.154 15 D CA 0.526 54.495 54.000 -0.052 0.000 0.832 15 D CB 0.524 41.306 40.800 -0.030 0.000 1.008 15 D HN 0.530 nan 8.370 nan 0.000 0.506 16 D N 0.592 120.933 120.400 -0.099 0.000 2.498 16 D HA 0.261 4.915 4.640 0.023 0.000 0.247 16 D C -0.819 175.372 176.300 -0.182 0.000 1.070 16 D CA -0.596 53.333 54.000 -0.119 0.000 0.842 16 D CB 2.509 43.264 40.800 -0.075 0.000 1.361 16 D HN -0.269 nan 8.370 nan 0.000 0.484 17 V N 3.225 123.002 119.914 -0.230 0.000 2.394 17 V HA 0.148 4.282 4.120 0.023 0.000 0.282 17 V C 1.480 177.467 176.094 -0.177 0.000 1.031 17 V CA -0.258 61.868 62.300 -0.291 0.000 0.881 17 V CB 1.261 32.822 31.823 -0.437 0.000 0.982 17 V HN 0.715 nan 8.190 nan 0.000 0.451 18 S N 3.893 119.503 115.700 -0.149 0.000 2.339 18 S HA 0.125 4.609 4.470 0.023 0.000 0.213 18 S C 0.502 174.910 174.600 -0.321 0.000 1.033 18 S CA 0.485 58.577 58.200 -0.180 0.000 0.950 18 S CB 0.018 63.182 63.200 -0.059 0.000 0.893 18 S HN 1.066 nan 8.310 nan 0.000 0.492 19 V N 2.772 122.546 119.914 -0.234 0.000 3.478 19 V HA -0.119 4.015 4.120 0.023 0.000 0.490 19 V C -0.691 175.160 176.094 -0.405 0.000 0.682 19 V CA 0.879 63.057 62.300 -0.203 0.000 2.029 19 V CB -2.098 29.647 31.823 -0.131 0.000 2.466 19 V HN 0.890 nan 8.190 nan 0.000 0.504 20 H N 1.985 121.069 119.070 0.023 0.000 3.008 20 H HA 0.706 5.275 4.556 0.023 0.000 0.354 20 H C -0.562 174.782 175.328 0.028 0.000 1.252 20 H CA -0.875 55.184 56.048 0.019 0.000 1.117 20 H CB 1.998 31.767 29.762 0.012 0.000 1.857 20 H HN 0.485 nan 8.280 nan 0.000 0.547 21 V N 2.714 122.738 119.914 0.184 0.000 2.427 21 V HA 0.216 4.350 4.120 0.023 0.000 0.268 21 V C -0.149 175.996 176.094 0.086 0.000 1.046 21 V CA 0.147 62.513 62.300 0.110 0.000 0.970 21 V CB 0.373 32.246 31.823 0.082 0.000 1.001 21 V HN 0.560 nan 8.190 nan 0.000 0.476 22 K N 2.525 122.972 120.400 0.079 0.000 2.435 22 K HA 0.555 4.888 4.320 0.023 0.000 0.251 22 K C -0.592 176.023 176.600 0.025 0.000 0.954 22 K CA -0.786 55.527 56.287 0.044 0.000 0.820 22 K CB 2.278 34.806 32.500 0.047 0.000 1.292 22 K HN 0.529 nan 8.250 nan 0.000 0.436 23 T N 2.470 117.009 114.554 -0.025 0.000 2.749 23 T HA 0.428 4.792 4.350 0.023 0.000 0.295 23 T C -0.083 174.508 174.700 -0.180 0.000 0.936 23 T CA -0.182 61.864 62.100 -0.089 0.000 1.060 23 T CB -0.040 68.778 68.868 -0.082 0.000 0.904 23 T HN 0.292 nan 8.240 nan 0.000 0.500 24 I N 1.917 122.255 120.570 -0.388 0.000 2.582 24 I HA 0.366 4.550 4.170 0.023 0.000 0.292 24 I C 0.334 175.806 176.117 -1.075 0.000 1.066 24 I CA -0.774 60.207 61.300 -0.531 0.000 1.053 24 I CB 2.262 40.104 38.000 -0.263 0.000 1.241 24 I HN 0.502 nan 8.210 nan 0.000 0.421 25 S N 1.745 117.092 115.700 -0.589 0.000 2.632 25 S HA 0.189 4.673 4.470 0.023 0.000 0.267 25 S C 1.368 175.818 174.600 -0.251 0.000 1.276 25 S CA -0.027 57.894 58.200 -0.464 0.000 0.998 25 S CB 1.073 64.140 63.200 -0.220 0.000 0.953 25 S HN 0.780 nan 8.310 nan 0.000 0.547 26 T N 0.429 114.960 114.554 -0.037 0.000 2.962 26 T HA 0.024 4.387 4.350 0.023 0.000 0.270 26 T C 1.253 175.991 174.700 0.063 0.000 1.088 26 T CA 1.026 63.215 62.100 0.149 0.000 1.127 26 T CB -0.371 68.515 68.868 0.031 0.000 0.883 26 T HN 0.721 nan 8.240 nan 0.000 0.493 27 E N 1.138 121.339 120.200 0.001 0.000 2.204 27 E HA -0.115 4.249 4.350 0.023 0.000 0.194 27 E C 1.703 178.310 176.600 0.012 0.000 0.989 27 E CA 1.016 57.414 56.400 -0.003 0.000 0.824 27 E CB -0.057 29.629 29.700 -0.023 0.000 0.756 27 E HN 0.579 nan 8.360 nan 0.000 0.477 28 D N 0.585 120.995 120.400 0.016 0.000 2.178 28 D HA -0.061 4.593 4.640 0.023 0.000 0.202 28 D C 0.728 177.069 176.300 0.068 0.000 0.974 28 D CA 0.549 54.568 54.000 0.031 0.000 0.841 28 D CB 0.050 40.859 40.800 0.016 0.000 0.953 28 D HN 0.143 nan 8.370 nan 0.000 0.478 29 L N 2.154 123.443 121.223 0.110 0.000 2.453 29 L HA 0.126 4.480 4.340 0.023 0.000 0.272 29 L C -2.026 174.874 176.870 0.049 0.000 1.182 29 L CA -1.557 53.344 54.840 0.100 0.000 0.858 29 L CB -0.040 42.094 42.059 0.125 0.000 1.120 29 L HN -0.249 nan 8.230 nan 0.000 0.474 30 P HA 0.002 nan 4.420 nan 0.000 0.265 30 P C 0.059 177.355 177.300 -0.006 0.000 1.193 30 P CA -0.181 62.925 63.100 0.010 0.000 0.765 30 P CB 0.491 32.194 31.700 0.005 0.000 0.823 31 K N 1.121 121.515 120.400 -0.011 0.000 2.362 31 K HA -0.030 4.304 4.320 0.023 0.000 0.200 31 K C 0.011 176.589 176.600 -0.038 0.000 1.046 31 K CA 0.897 57.172 56.287 -0.020 0.000 0.952 31 K CB -0.206 32.285 32.500 -0.016 0.000 0.753 31 K HN 0.557 nan 8.250 nan 0.000 0.466 32 D N 1.253 121.623 120.400 -0.049 0.000 2.383 32 D HA 0.228 4.882 4.640 0.023 0.000 0.252 32 D C 0.945 177.177 176.300 -0.114 0.000 1.166 32 D CA 0.800 54.752 54.000 -0.081 0.000 0.879 32 D CB 0.908 41.655 40.800 -0.089 0.000 1.164 32 D HN 0.272 nan 8.370 nan 0.000 0.462 33 G N 0.758 109.478 108.800 -0.133 0.000 2.610 33 G HA2 -0.143 3.831 3.960 0.023 0.000 0.304 33 G HA3 -0.143 3.831 3.960 0.023 0.000 0.304 33 G C -0.725 174.100 174.900 -0.124 0.000 1.309 33 G CA -0.681 44.317 45.100 -0.170 0.000 0.906 33 G HN 0.448 nan 8.290 nan 0.000 0.521 34 V N 0.641 120.463 119.914 -0.154 0.000 2.539 34 V HA 0.612 4.746 4.120 0.023 0.000 0.292 34 V C 1.000 177.031 176.094 -0.105 0.000 1.045 34 V CA -0.643 61.580 62.300 -0.128 0.000 0.945 34 V CB 1.570 33.271 31.823 -0.203 0.000 0.993 34 V HN 0.752 nan 8.190 nan 0.000 0.464 35 L N 5.032 126.221 121.223 -0.056 0.000 2.290 35 L HA 0.538 4.892 4.340 0.023 0.000 0.284 35 L C -1.004 175.857 176.870 -0.014 0.000 1.078 35 L CA -0.217 54.613 54.840 -0.017 0.000 0.815 35 L CB 1.013 43.086 42.059 0.023 0.000 1.162 35 L HN 0.553 nan 8.230 nan 0.000 0.435 36 I N 5.020 125.572 120.570 -0.029 0.000 2.447 36 I HA 0.227 4.411 4.170 0.023 0.000 0.287 36 I C -0.174 175.861 176.117 -0.137 0.000 1.023 36 I CA -0.376 60.879 61.300 -0.076 0.000 1.083 36 I CB 1.760 39.685 38.000 -0.126 0.000 1.245 36 I HN 0.392 nan 8.210 nan 0.000 0.434 37 K N 5.444 125.709 120.400 -0.224 0.000 2.336 37 K HA 0.226 4.560 4.320 0.023 0.000 0.290 37 K C 0.567 176.957 176.600 -0.349 0.000 1.067 37 K CA -0.104 55.839 56.287 -0.573 0.000 0.962 37 K CB 0.686 32.836 32.500 -0.583 0.000 1.008 37 K HN 0.535 nan 8.250 nan 0.000 0.467 38 V N 4.222 123.935 119.914 -0.334 0.000 2.227 38 V HA -0.162 3.972 4.120 0.023 0.000 0.238 38 V C 0.650 176.668 176.094 -0.127 0.000 1.039 38 V CA 1.433 63.623 62.300 -0.184 0.000 0.990 38 V CB -1.099 30.634 31.823 -0.150 0.000 0.635 38 V HN 1.068 nan 8.190 nan 0.000 0.453 39 A N -0.540 122.190 122.820 -0.150 0.000 2.060 39 A HA -0.189 4.145 4.320 0.023 0.000 0.267 39 A C -0.221 177.356 177.584 -0.011 0.000 1.378 39 A CA 0.880 52.836 52.037 -0.134 0.000 0.733 39 A CB -2.059 16.869 19.000 -0.119 0.000 1.188 39 A HN 1.355 nan 8.150 nan 0.000 0.311 40 Y N -1.857 118.407 120.300 -0.061 0.000 2.768 40 Y HA 0.121 4.686 4.550 0.024 0.000 0.188 40 Y C 0.281 176.163 175.900 -0.031 0.000 2.268 40 Y CA 0.825 58.902 58.100 -0.037 0.000 1.314 40 Y CB -1.052 37.390 38.460 -0.031 0.000 1.862 40 Y HN 1.491 nan 8.280 nan 0.000 0.272 41 S N 1.393 117.179 115.700 0.143 0.000 2.971 41 S HA 1.000 5.484 4.470 0.023 0.000 0.320 41 S C -0.094 174.569 174.600 0.105 0.000 1.111 41 S CA -0.006 58.249 58.200 0.092 0.000 0.870 41 S CB 2.237 65.458 63.200 0.036 0.000 1.331 41 S HN 1.242 nan 8.310 nan 0.000 0.635 42 G N -0.108 108.737 108.800 0.074 0.000 2.600 42 G HA2 0.623 4.597 3.960 0.023 0.000 0.293 42 G HA3 0.623 4.597 3.960 0.023 0.000 0.293 42 G C -2.144 172.788 174.900 0.053 0.000 1.408 42 G CA -0.604 44.539 45.100 0.072 0.000 0.782 42 G HN 0.680 nan 8.290 nan 0.000 0.482 43 I N 1.541 122.142 120.570 0.051 0.000 2.447 43 I HA 0.333 4.517 4.170 0.023 0.000 0.287 43 I C -0.375 175.774 176.117 0.053 0.000 1.023 43 I CA -0.771 60.553 61.300 0.040 0.000 1.083 43 I CB 1.942 39.957 38.000 0.026 0.000 1.245 43 I HN 0.337 nan 8.210 nan 0.000 0.434 44 N N 3.189 121.921 118.700 0.054 0.000 2.563 44 N HA 0.211 4.965 4.740 0.023 0.000 0.288 44 N C 0.347 175.914 175.510 0.095 0.000 1.246 44 N CA -0.614 52.486 53.050 0.084 0.000 0.946 44 N CB 1.277 39.813 38.487 0.080 0.000 1.213 44 N HN 0.522 nan 8.380 nan 0.000 0.578 45 Y N 1.056 121.363 120.300 0.012 0.000 2.352 45 Y HA -0.018 4.546 4.550 0.023 0.000 0.292 45 Y C 2.040 177.945 175.900 0.008 0.000 1.136 45 Y CA 1.565 59.671 58.100 0.009 0.000 1.227 45 Y CB 0.195 38.659 38.460 0.006 0.000 0.991 45 Y HN 0.451 nan 8.280 nan 0.000 0.545 46 K N -0.326 120.142 120.400 0.113 0.000 2.148 46 K HA -0.147 4.187 4.320 0.023 0.000 0.204 46 K C 1.549 178.141 176.600 -0.013 0.000 1.050 46 K CA 1.362 57.676 56.287 0.045 0.000 0.942 46 K CB -0.083 32.443 32.500 0.043 0.000 0.724 46 K HN 0.331 nan 8.250 nan 0.000 0.446 47 D N 0.195 120.588 120.400 -0.013 0.000 2.178 47 D HA -0.093 4.561 4.640 0.023 0.000 0.202 47 D C 1.936 178.208 176.300 -0.047 0.000 0.974 47 D CA 1.165 55.153 54.000 -0.019 0.000 0.841 47 D CB -0.057 40.741 40.800 -0.003 0.000 0.953 47 D HN 0.338 nan 8.370 nan 0.000 0.478 48 G N 0.861 109.596 108.800 -0.107 0.000 2.402 48 G HA2 -0.155 3.819 3.960 0.023 0.000 0.216 48 G HA3 -0.155 3.819 3.960 0.023 0.000 0.216 48 G C 1.817 176.630 174.900 -0.145 0.000 1.162 48 G CA 0.106 45.114 45.100 -0.154 0.000 0.777 48 G HN 0.220 nan 8.290 nan 0.000 0.539 49 L N 0.615 121.738 121.223 -0.167 0.000 2.156 49 L HA 0.080 4.434 4.340 0.023 0.000 0.208 49 L C 3.209 180.084 176.870 0.009 0.000 1.095 49 L CA 0.764 55.552 54.840 -0.087 0.000 0.770 49 L CB -0.198 41.819 42.059 -0.071 0.000 0.914 49 L HN 0.284 nan 8.230 nan 0.000 0.439 50 A N -0.106 122.719 122.820 0.008 0.000 2.119 50 A HA 0.032 4.366 4.320 0.023 0.000 0.217 50 A C 2.020 179.695 177.584 0.150 0.000 1.153 50 A CA 1.243 53.308 52.037 0.046 0.000 0.692 50 A CB -0.587 18.407 19.000 -0.009 0.000 0.799 50 A HN 0.413 nan 8.150 nan 0.000 0.458 51 G N -1.182 107.669 108.800 0.084 0.000 3.393 51 G HA2 0.368 4.342 3.960 0.023 0.000 0.255 51 G HA3 0.368 4.342 3.960 0.023 0.000 0.255 51 G C 0.241 175.151 174.900 0.018 0.000 1.097 51 G CA -0.042 45.100 45.100 0.070 0.000 0.780 51 G HN 0.364 nan 8.290 nan 0.000 0.540 52 K N 0.180 120.600 120.400 0.033 0.000 2.498 52 K HA 0.627 4.961 4.320 0.023 0.000 0.254 52 K C -0.632 175.964 176.600 -0.008 0.000 0.933 52 K CA -0.883 55.388 56.287 -0.027 0.000 0.806 52 K CB 2.190 34.666 32.500 -0.041 0.000 1.301 52 K HN 0.009 nan 8.250 nan 0.000 0.432 53 A N 1.513 124.286 122.820 -0.079 0.000 2.492 53 A HA 0.468 4.802 4.320 0.023 0.000 0.254 53 A C 1.030 178.614 177.584 -0.001 0.000 1.091 53 A CA 1.171 53.167 52.037 -0.070 0.000 0.768 53 A CB -0.545 18.386 19.000 -0.114 0.000 1.028 53 A HN 1.081 nan 8.150 nan 0.000 0.498 54 G N 1.766 110.594 108.800 0.047 0.000 2.218 54 G HA2 -0.117 3.856 3.960 0.023 0.000 0.216 54 G HA3 -0.117 3.856 3.960 0.023 0.000 0.216 54 G C 1.338 176.272 174.900 0.057 0.000 0.994 54 G CA 0.590 45.718 45.100 0.046 0.000 0.637 54 G HN 1.817 nan 8.290 nan 0.000 0.505 55 G N 0.724 109.566 108.800 0.071 0.000 2.516 55 G HA2 0.011 3.985 3.960 0.023 0.000 0.221 55 G HA3 0.011 3.985 3.960 0.023 0.000 0.221 55 G C 0.876 175.810 174.900 0.058 0.000 1.107 55 G CA 1.395 46.529 45.100 0.056 0.000 0.747 55 G HN 1.727 nan 8.290 nan 0.000 0.567 56 N N -1.520 117.221 118.700 0.067 0.000 2.758 56 N HA -0.165 4.589 4.740 0.023 0.000 0.248 56 N C 0.775 176.302 175.510 0.029 0.000 1.076 56 N CA 1.083 54.162 53.050 0.049 0.000 0.696 56 N CB -1.287 37.227 38.487 0.044 0.000 0.979 56 N HN 0.461 nan 8.380 nan 0.000 0.550 57 I N -2.463 118.113 120.570 0.010 0.000 3.878 57 I HA 0.141 4.325 4.170 0.023 0.000 0.273 57 I C 0.089 176.156 176.117 -0.082 0.000 1.165 57 I CA -0.009 61.278 61.300 -0.022 0.000 1.360 57 I CB 0.409 38.398 38.000 -0.018 0.000 1.539 57 I HN -0.082 nan 8.210 nan 0.000 0.447 58 V N 2.871 122.678 119.914 -0.179 0.000 2.407 58 V HA 0.285 4.419 4.120 0.023 0.000 0.278 58 V C 0.803 176.686 176.094 -0.352 0.000 1.037 58 V CA -0.166 61.901 62.300 -0.387 0.000 0.900 58 V CB 1.333 32.671 31.823 -0.808 0.000 0.983 58 V HN 0.237 nan 8.190 nan 0.000 0.459 59 R N 2.338 122.717 120.500 -0.202 0.000 2.039 59 R HA 0.121 4.475 4.340 0.023 0.000 0.218 59 R C 0.452 176.728 176.300 -0.040 0.000 1.220 59 R CA 0.058 56.118 56.100 -0.067 0.000 0.993 59 R CB 0.164 30.453 30.300 -0.020 0.000 0.881 59 R HN 0.628 nan 8.270 nan 0.000 0.450 60 E N 0.654 120.821 120.200 -0.056 0.000 2.129 60 E HA -0.019 4.345 4.350 0.023 0.000 0.283 60 E C -0.211 176.366 176.600 -0.039 0.000 1.080 60 E CA 0.130 56.531 56.400 0.000 0.000 0.867 60 E CB 0.350 30.056 29.700 0.010 0.000 1.056 60 E HN 0.164 nan 8.360 nan 0.000 0.404 61 Y N 4.599 124.912 120.300 0.021 0.000 2.448 61 Y HA 0.105 4.669 4.550 0.024 0.000 0.289 61 Y C -1.162 174.752 175.900 0.023 0.000 1.114 61 Y CA -0.192 57.920 58.100 0.019 0.000 1.235 61 Y CB 0.033 38.501 38.460 0.013 0.000 1.045 61 Y HN 0.537 nan 8.280 nan 0.000 0.554 62 P HA -0.041 nan 4.420 nan 0.000 0.257 62 P C -0.653 176.697 177.300 0.083 0.000 1.359 62 P CA 1.118 64.285 63.100 0.112 0.000 1.239 62 P CB 0.145 31.894 31.700 0.082 0.000 1.549 63 L N 4.321 125.599 121.223 0.090 0.000 2.549 63 L HA 0.412 4.766 4.340 0.023 0.000 0.259 63 L C -0.650 176.263 176.870 0.072 0.000 0.934 63 L CA -0.949 53.926 54.840 0.060 0.000 0.865 63 L CB 2.616 44.679 42.059 0.007 0.000 1.352 63 L HN 0.093 nan 8.230 nan 0.000 0.410 64 I N 4.742 125.354 120.570 0.070 0.000 2.337 64 I HA 0.219 4.403 4.170 0.023 0.000 0.291 64 I C 0.506 176.653 176.117 0.051 0.000 1.046 64 I CA -0.354 60.991 61.300 0.075 0.000 1.324 64 I CB 0.799 38.856 38.000 0.095 0.000 1.409 64 I HN 0.378 nan 8.210 nan 0.000 0.494 65 L N 5.874 127.125 121.223 0.047 0.000 2.483 65 L HA 0.272 4.625 4.340 0.023 0.000 0.275 65 L C 1.155 178.039 176.870 0.023 0.000 1.220 65 L CA 0.406 55.263 54.840 0.028 0.000 0.833 65 L CB 0.183 42.260 42.059 0.030 0.000 1.102 65 L HN 0.911 nan 8.230 nan 0.000 0.490 66 G N 1.234 110.041 108.800 0.012 0.000 3.394 66 G HA2 0.068 4.041 3.960 0.023 0.000 0.132 66 G HA3 0.068 4.041 3.960 0.023 0.000 0.132 66 G C 0.057 174.960 174.900 0.005 0.000 1.220 66 G CA -0.049 45.057 45.100 0.010 0.000 1.421 66 G HN 0.601 nan 8.290 nan 0.000 0.711 67 I N 1.718 122.284 120.570 -0.007 0.000 3.614 67 I HA -0.132 4.052 4.170 0.023 0.000 0.126 67 I C -1.706 174.413 176.117 0.004 0.000 0.995 67 I CA 1.279 62.567 61.300 -0.020 0.000 2.744 67 I CB -0.892 37.084 38.000 -0.039 0.000 1.219 67 I HN 0.531 nan 8.210 nan 0.000 0.343 68 D N 4.027 124.434 120.400 0.011 0.000 6.418 68 D HA 0.395 5.049 4.640 0.023 0.000 0.224 68 D C -0.816 175.502 176.300 0.029 0.000 1.829 68 D CA 0.679 54.703 54.000 0.040 0.000 1.753 68 D CB -0.531 40.310 40.800 0.068 0.000 1.433 68 D HN 0.931 nan 8.370 nan 0.000 0.389 69 A N 0.769 123.598 122.820 0.016 0.000 2.577 69 A HA 0.919 5.253 4.320 0.023 0.000 0.297 69 A C -1.501 176.062 177.584 -0.036 0.000 1.060 69 A CA 0.072 52.105 52.037 -0.006 0.000 0.697 69 A CB 1.979 20.961 19.000 -0.029 0.000 1.281 69 A HN 1.170 nan 8.150 nan 0.000 0.402 70 A N 1.048 123.853 122.820 -0.025 0.000 2.499 70 A HA 0.853 5.186 4.320 0.023 0.000 0.280 70 A C 0.046 177.609 177.584 -0.036 0.000 1.135 70 A CA 0.313 52.315 52.037 -0.058 0.000 0.744 70 A CB 0.718 19.685 19.000 -0.055 0.000 1.213 70 A HN 2.395 nan 8.150 nan 0.000 0.434 71 G N 0.044 108.799 108.800 -0.074 0.000 2.911 71 G HA2 0.705 4.679 3.960 0.023 0.000 0.299 71 G HA3 0.705 4.679 3.960 0.023 0.000 0.299 71 G C -0.885 173.967 174.900 -0.080 0.000 1.283 71 G CA -0.347 44.709 45.100 -0.074 0.000 0.805 71 G HN 0.669 nan 8.290 nan 0.000 0.548 72 T N 0.370 114.874 114.554 -0.083 0.000 2.829 72 T HA 0.504 4.867 4.350 0.023 0.000 0.280 72 T C -0.124 174.541 174.700 -0.060 0.000 0.999 72 T CA -0.297 61.768 62.100 -0.059 0.000 0.983 72 T CB 1.901 70.744 68.868 -0.041 0.000 0.968 72 T HN 0.389 nan 8.240 nan 0.000 0.446 73 V N 4.268 124.158 119.914 -0.039 0.000 2.485 73 V HA 0.040 4.174 4.120 0.023 0.000 0.287 73 V C 1.531 177.629 176.094 0.006 0.000 1.022 73 V CA 0.276 62.560 62.300 -0.026 0.000 1.067 73 V CB 0.521 32.343 31.823 -0.002 0.000 0.967 73 V HN 0.897 nan 8.190 nan 0.000 0.479 74 V N 2.001 121.929 119.914 0.024 0.000 3.085 74 V HA 0.309 4.443 4.120 0.023 0.000 0.245 74 V C 0.667 176.789 176.094 0.047 0.000 1.114 74 V CA 0.804 63.137 62.300 0.056 0.000 1.108 74 V CB 0.357 32.258 31.823 0.130 0.000 0.798 74 V HN 0.836 nan 8.190 nan 0.000 0.471 75 S N -0.552 115.169 115.700 0.035 0.000 2.603 75 S HA 0.703 5.187 4.470 0.023 0.000 0.274 75 S C -0.789 173.818 174.600 0.013 0.000 1.168 75 S CA -0.030 58.184 58.200 0.023 0.000 0.963 75 S CB 1.778 64.990 63.200 0.020 0.000 1.078 75 S HN 0.542 nan 8.310 nan 0.000 0.477 76 S N 1.404 117.115 115.700 0.019 0.000 2.614 76 S HA 0.522 5.006 4.470 0.023 0.000 0.288 76 S C -0.256 174.356 174.600 0.019 0.000 1.137 76 S CA -0.680 57.533 58.200 0.022 0.000 0.992 76 S CB 0.965 64.202 63.200 0.060 0.000 1.026 76 S HN 0.700 nan 8.310 nan 0.000 0.486 77 N N 2.322 121.027 118.700 0.008 0.000 2.373 77 N HA 0.126 4.880 4.740 0.023 0.000 0.181 77 N C -0.529 174.986 175.510 0.009 0.000 1.082 77 N CA 0.160 53.212 53.050 0.003 0.000 0.885 77 N CB 0.173 38.654 38.487 -0.009 0.000 0.977 77 N HN 0.577 nan 8.380 nan 0.000 0.462 78 D N 0.864 121.280 120.400 0.027 0.000 2.316 78 D HA 0.121 4.775 4.640 0.023 0.000 0.245 78 D C -1.567 174.766 176.300 0.055 0.000 1.171 78 D CA -2.247 51.780 54.000 0.045 0.000 0.856 78 D CB 1.375 42.226 40.800 0.086 0.000 1.090 78 D HN 0.060 nan 8.370 nan 0.000 0.476 79 P HA -0.112 nan 4.420 nan 0.000 0.225 79 P C 0.972 178.240 177.300 -0.054 0.000 1.148 79 P CA 0.608 63.701 63.100 -0.011 0.000 0.779 79 P CB 0.369 32.055 31.700 -0.023 0.000 0.780 80 R N -1.394 119.058 120.500 -0.079 0.000 2.152 80 R HA 0.009 4.363 4.340 0.023 0.000 0.232 80 R C 0.420 176.373 176.300 -0.579 0.000 1.117 80 R CA 0.815 56.734 56.100 -0.303 0.000 0.981 80 R CB -0.295 29.825 30.300 -0.300 0.000 0.870 80 R HN 0.253 nan 8.270 nan 0.000 0.451 81 F N -0.816 119.113 119.950 -0.036 0.000 2.551 81 F HA 0.559 5.101 4.527 0.026 0.000 0.316 81 F C -0.052 175.731 175.800 -0.028 0.000 1.089 81 F CA -1.201 56.778 58.000 -0.035 0.000 0.915 81 F CB 1.704 40.678 39.000 -0.044 0.000 1.186 81 F HN -0.169 nan 8.300 nan 0.000 0.456 82 A N 1.363 124.271 122.820 0.147 0.000 2.354 82 A HA 0.621 4.955 4.320 0.023 0.000 0.321 82 A C -0.778 176.850 177.584 0.073 0.000 1.125 82 A CA -0.838 51.245 52.037 0.077 0.000 0.799 82 A CB 0.711 19.732 19.000 0.034 0.000 1.293 82 A HN 0.778 nan 8.150 nan 0.000 0.452 83 E N 0.190 120.418 120.200 0.047 0.000 2.292 83 E HA 0.369 4.733 4.350 0.023 0.000 0.265 83 E C 0.879 177.497 176.600 0.030 0.000 1.093 83 E CA 1.094 57.516 56.400 0.036 0.000 0.922 83 E CB 0.223 29.940 29.700 0.029 0.000 1.001 83 E HN 1.237 nan 8.360 nan 0.000 0.444 84 G N 3.604 112.420 108.800 0.028 0.000 2.229 84 G HA2 -0.174 3.800 3.960 0.023 0.000 0.189 84 G HA3 -0.174 3.800 3.960 0.023 0.000 0.189 84 G C -0.325 174.589 174.900 0.023 0.000 1.000 84 G CA -0.664 44.448 45.100 0.021 0.000 0.663 84 G HN 0.511 nan 8.290 nan 0.000 0.493 85 D N 1.792 122.217 120.400 0.041 0.000 2.348 85 D HA 0.401 5.055 4.640 0.023 0.000 0.253 85 D C 0.453 176.769 176.300 0.028 0.000 1.161 85 D CA 0.246 54.280 54.000 0.057 0.000 0.876 85 D CB 0.937 41.817 40.800 0.133 0.000 1.160 85 D HN 0.469 nan 8.370 nan 0.000 0.459 86 E N 1.048 121.255 120.200 0.012 0.000 2.223 86 E HA 0.333 4.697 4.350 0.023 0.000 0.282 86 E C -0.133 176.444 176.600 -0.038 0.000 1.046 86 E CA -0.525 55.863 56.400 -0.021 0.000 0.857 86 E CB 1.132 30.819 29.700 -0.022 0.000 1.055 86 E HN 0.245 nan 8.360 nan 0.000 0.409 87 V N 0.528 120.391 119.914 -0.084 0.000 3.102 87 V HA 0.604 4.738 4.120 0.023 0.000 0.312 87 V C -0.466 175.510 176.094 -0.196 0.000 1.135 87 V CA -1.126 61.093 62.300 -0.134 0.000 1.022 87 V CB 1.742 33.455 31.823 -0.184 0.000 1.056 87 V HN 0.474 nan 8.190 nan 0.000 0.436 88 I N 2.149 122.556 120.570 -0.272 0.000 2.382 88 I HA 0.722 4.906 4.170 0.023 0.000 0.286 88 I C 0.354 176.334 176.117 -0.228 0.000 1.002 88 I CA -0.691 60.415 61.300 -0.322 0.000 1.135 88 I CB 1.750 39.352 38.000 -0.664 0.000 1.288 88 I HN 0.899 nan 8.210 nan 0.000 0.448 89 A N 4.915 127.652 122.820 -0.138 0.000 2.294 89 A HA 0.765 5.099 4.320 0.023 0.000 0.316 89 A C -0.204 177.368 177.584 -0.021 0.000 1.359 89 A CA -0.178 51.824 52.037 -0.058 0.000 0.956 89 A CB 0.262 19.237 19.000 -0.043 0.000 1.155 89 A HN 0.648 nan 8.150 nan 0.000 0.544 90 T N 1.557 116.112 114.554 0.002 0.000 2.952 90 T HA 0.667 5.031 4.350 0.023 0.000 0.305 90 T C 0.175 174.831 174.700 -0.074 0.000 1.064 90 T CA 0.436 62.521 62.100 -0.025 0.000 1.008 90 T CB 1.388 70.252 68.868 -0.006 0.000 1.078 90 T HN 1.181 nan 8.240 nan 0.000 0.459 91 S N 0.654 116.255 115.700 -0.164 0.000 3.486 91 S HA -0.193 4.291 4.470 0.023 0.000 0.632 91 S C 0.284 174.600 174.600 -0.473 0.000 2.553 91 S CA 0.961 58.951 58.200 -0.351 0.000 2.974 91 S CB -1.369 61.520 63.200 -0.518 0.000 0.320 91 S HN 1.127 nan 8.310 nan 0.000 1.613 92 Y N -0.493 119.268 120.300 -0.899 0.000 2.836 92 Y HA -0.380 4.181 4.550 0.019 0.000 0.470 92 Y C 1.666 176.911 175.900 -1.091 0.000 1.158 92 Y CA 1.944 59.183 58.100 -1.434 0.000 2.671 92 Y CB -1.524 35.703 38.460 -2.054 0.000 1.183 92 Y HN 0.736 nan 8.280 nan 0.000 0.621 93 E N 0.163 119.915 120.200 -0.747 0.000 3.277 93 E HA 0.478 4.842 4.350 0.023 0.000 0.426 93 E C -0.610 175.888 176.600 -0.170 0.000 0.326 93 E CA -0.099 56.139 56.400 -0.270 0.000 2.454 93 E CB 0.027 29.737 29.700 0.018 0.000 2.219 93 E HN 0.331 nan 8.360 nan 0.000 0.459 94 L N 0.527 121.744 121.223 -0.010 0.000 3.121 94 L HA -0.276 4.078 4.340 0.023 0.000 0.581 94 L C 0.635 177.494 176.870 -0.019 0.000 1.002 94 L CA 0.445 55.296 54.840 0.019 0.000 1.291 94 L CB -1.334 40.741 42.059 0.026 0.000 1.409 94 L HN 0.934 nan 8.230 nan 0.000 0.691 95 G N 0.855 109.653 108.800 -0.003 0.000 2.179 95 G HA2 -0.253 3.721 3.960 0.023 0.000 0.260 95 G HA3 -0.253 3.721 3.960 0.023 0.000 0.260 95 G C 0.440 175.314 174.900 -0.044 0.000 0.977 95 G CA 0.358 45.447 45.100 -0.017 0.000 0.641 95 G HN 0.596 nan 8.290 nan 0.000 0.533 96 V N -0.018 119.867 119.914 -0.048 0.000 2.950 96 V HA 0.289 4.423 4.120 0.023 0.000 0.231 96 V C 2.088 178.144 176.094 -0.063 0.000 1.205 96 V CA 2.278 64.538 62.300 -0.065 0.000 1.239 96 V CB 0.685 32.475 31.823 -0.054 0.000 1.050 96 V HN 1.014 nan 8.190 nan 0.000 0.498 97 S N -0.975 114.715 115.700 -0.016 0.000 2.787 97 S HA 0.400 4.884 4.470 0.023 0.000 0.255 97 S C 0.359 174.984 174.600 0.042 0.000 1.051 97 S CA -0.340 57.864 58.200 0.007 0.000 1.124 97 S CB 0.608 63.831 63.200 0.038 0.000 1.104 97 S HN 0.418 nan 8.310 nan 0.000 0.623 98 R N 1.028 121.561 120.500 0.054 0.000 2.725 98 R HA 0.366 4.720 4.340 0.023 0.000 0.277 98 R C -1.833 174.507 176.300 0.067 0.000 0.987 98 R CA -0.501 55.650 56.100 0.085 0.000 0.901 98 R CB 1.051 31.448 30.300 0.162 0.000 1.207 98 R HN 0.079 nan 8.270 nan 0.000 0.463 99 D N 1.829 122.270 120.400 0.067 0.000 2.472 99 D HA 0.059 4.713 4.640 0.023 0.000 0.248 99 D C 0.382 176.715 176.300 0.054 0.000 1.174 99 D CA 0.742 54.778 54.000 0.061 0.000 0.883 99 D CB 1.277 42.120 40.800 0.071 0.000 1.149 99 D HN 0.669 nan 8.370 nan 0.000 0.488 100 G N 1.231 110.055 108.800 0.039 0.000 2.714 100 G HA2 0.426 4.400 3.960 0.023 0.000 0.197 100 G HA3 0.426 4.400 3.960 0.023 0.000 0.197 100 G C 0.874 175.779 174.900 0.008 0.000 1.449 100 G CA -0.052 45.064 45.100 0.026 0.000 1.065 100 G HN 0.467 nan 8.290 nan 0.000 0.575 101 G N -1.110 107.690 108.800 0.001 0.000 3.192 101 G HA2 0.265 4.239 3.960 0.023 0.000 0.239 101 G HA3 0.265 4.239 3.960 0.023 0.000 0.239 101 G C 0.727 175.619 174.900 -0.014 0.000 1.084 101 G CA -0.342 44.748 45.100 -0.018 0.000 0.784 101 G HN 0.300 nan 8.290 nan 0.000 0.540 102 L N 3.119 124.344 121.223 0.004 0.000 2.912 102 L HA 0.278 4.632 4.340 0.023 0.000 0.246 102 L C 0.369 177.248 176.870 0.014 0.000 1.371 102 L CA -0.128 54.718 54.840 0.011 0.000 1.196 102 L CB -0.640 41.431 42.059 0.021 0.000 1.596 102 L HN 0.304 nan 8.230 nan 0.000 0.429 103 S N -2.556 113.137 115.700 -0.012 0.000 2.567 103 S HA 0.366 4.850 4.470 0.023 0.000 0.270 103 S C -0.865 173.678 174.600 -0.094 0.000 1.152 103 S CA -1.202 56.993 58.200 -0.009 0.000 0.835 103 S CB 1.266 64.477 63.200 0.018 0.000 1.115 103 S HN 0.173 nan 8.310 nan 0.000 0.459 104 E N 0.951 121.104 120.200 -0.077 0.000 2.290 104 E HA 0.441 4.805 4.350 0.023 0.000 0.277 104 E C -1.286 175.059 176.600 -0.425 0.000 1.035 104 E CA -0.158 56.132 56.400 -0.185 0.000 0.873 104 E CB 0.044 29.762 29.700 0.030 0.000 1.029 104 E HN 0.577 nan 8.360 nan 0.000 0.419 105 Y N -0.395 119.636 120.300 -0.447 0.000 2.548 105 Y HA -0.224 4.340 4.550 0.023 0.000 0.024 105 Y C -0.347 175.253 175.900 -0.499 0.000 1.744 105 Y CA 0.432 58.212 58.100 -0.532 0.000 1.389 105 Y CB -0.801 37.204 38.460 -0.759 0.000 2.037 105 Y HN 0.648 nan 8.280 nan 0.000 0.260 106 A N 2.525 125.259 122.820 -0.143 0.000 2.459 106 A HA 0.717 5.050 4.320 0.023 0.000 0.296 106 A C -0.676 176.872 177.584 -0.060 0.000 1.039 106 A CA -0.123 51.852 52.037 -0.102 0.000 0.698 106 A CB 1.959 20.908 19.000 -0.085 0.000 1.261 106 A HN 0.915 nan 8.150 nan 0.000 0.405 107 S N 1.607 117.286 115.700 -0.035 0.000 2.415 107 S HA 0.500 4.984 4.470 0.023 0.000 0.313 107 S C -0.756 173.813 174.600 -0.051 0.000 1.067 107 S CA -0.339 57.837 58.200 -0.040 0.000 1.099 107 S CB 0.016 63.206 63.200 -0.018 0.000 0.991 107 S HN 1.697 nan 8.310 nan 0.000 0.491 108 V N 7.730 127.589 119.914 -0.091 0.000 2.588 108 V HA 0.691 4.825 4.120 0.023 0.000 0.304 108 V C -2.504 173.435 176.094 -0.258 0.000 1.042 108 V CA -2.451 59.784 62.300 -0.109 0.000 0.877 108 V CB 2.111 33.932 31.823 -0.003 0.000 0.996 108 V HN 0.669 nan 8.190 nan 0.000 0.425 109 P HA 0.109 nan 4.420 nan 0.000 0.266 109 P C 0.911 177.928 177.300 -0.473 0.000 1.195 109 P CA 0.490 63.267 63.100 -0.539 0.000 0.768 109 P CB 0.908 32.066 31.700 -0.903 0.000 0.838 110 G N 2.208 110.823 108.800 -0.308 0.000 2.498 110 G HA2 -0.201 3.772 3.960 0.023 0.000 0.219 110 G HA3 -0.201 3.772 3.960 0.023 0.000 0.219 110 G C 0.904 175.795 174.900 -0.016 0.000 1.119 110 G CA 0.265 45.262 45.100 -0.172 0.000 0.766 110 G HN 0.439 nan 8.290 nan 0.000 0.552 111 D N -0.288 119.986 120.400 -0.209 0.000 2.312 111 D HA -0.042 4.612 4.640 0.023 0.000 0.211 111 D C 1.373 177.640 176.300 -0.056 0.000 0.964 111 D CA 0.512 54.425 54.000 -0.143 0.000 0.877 111 D CB 0.042 40.693 40.800 -0.249 0.000 0.924 111 D HN 0.513 nan 8.370 nan 0.000 0.515 112 W N 0.634 121.745 121.300 -0.314 0.000 3.058 112 W HA 0.295 4.966 4.660 0.018 0.000 0.306 112 W C 0.507 176.913 176.519 -0.188 0.000 1.188 112 W CA -0.555 56.520 57.345 -0.449 0.000 1.651 112 W CB -0.426 28.681 29.460 -0.588 0.000 1.051 112 W HN -0.169 nan 8.180 nan 0.000 0.592 113 L N 1.345 122.555 121.223 -0.021 0.000 2.367 113 L HA 0.220 4.574 4.340 0.023 0.000 0.275 113 L C 0.117 177.001 176.870 0.023 0.000 1.129 113 L CA -0.222 54.531 54.840 -0.144 0.000 0.839 113 L CB 0.663 42.350 42.059 -0.620 0.000 1.133 113 L HN -0.481 nan 8.230 nan 0.000 0.453 114 V N 4.764 124.635 119.914 -0.072 0.000 2.384 114 V HA 0.294 4.428 4.120 0.023 0.000 0.287 114 V C -2.149 173.886 176.094 -0.100 0.000 1.020 114 V CA -2.006 60.247 62.300 -0.078 0.000 0.850 114 V CB 1.422 33.074 31.823 -0.286 0.000 0.987 114 V HN 0.599 nan 8.190 nan 0.000 0.436 115 P HA 0.055 nan 4.420 nan 0.000 0.263 115 P C -0.236 177.024 177.300 -0.065 0.000 1.195 115 P CA -0.248 62.873 63.100 0.034 0.000 0.762 115 P CB 0.390 32.130 31.700 0.067 0.000 0.799 116 L N 7.594 128.765 121.223 -0.087 0.000 2.584 116 L HA 0.124 4.478 4.340 0.023 0.000 0.272 116 L C -2.035 174.816 176.870 -0.031 0.000 1.195 116 L CA -1.081 53.695 54.840 -0.107 0.000 0.920 116 L CB -0.821 41.188 42.059 -0.084 0.000 1.173 116 L HN 0.323 nan 8.230 nan 0.000 0.489 117 P HA 0.016 nan 4.420 nan 0.000 0.266 117 P C -0.077 177.254 177.300 0.052 0.000 1.195 117 P CA -0.076 63.060 63.100 0.061 0.000 0.768 117 P CB 0.625 32.406 31.700 0.135 0.000 0.838 118 Q N 2.467 122.294 119.800 0.046 0.000 2.170 118 Q HA -0.178 4.176 4.340 0.023 0.000 0.203 118 Q C 1.252 177.277 176.000 0.042 0.000 0.976 118 Q CA 1.629 57.454 55.803 0.036 0.000 0.858 118 Q CB -0.552 28.204 28.738 0.031 0.000 0.907 118 Q HN 0.303 nan 8.270 nan 0.000 0.433 119 N N -0.668 118.067 118.700 0.058 0.000 2.322 119 N HA 0.180 4.934 4.740 0.023 0.000 0.216 119 N C -1.277 174.282 175.510 0.082 0.000 1.144 119 N CA 0.105 53.193 53.050 0.062 0.000 0.830 119 N CB 0.225 38.750 38.487 0.063 0.000 1.034 119 N HN 0.132 nan 8.380 nan 0.000 0.484 120 L N -0.028 121.245 121.223 0.083 0.000 2.431 120 L HA 0.428 4.782 4.340 0.023 0.000 0.266 120 L C 0.009 176.904 176.870 0.041 0.000 0.978 120 L CA -0.848 54.050 54.840 0.098 0.000 0.822 120 L CB 2.017 44.189 42.059 0.188 0.000 1.310 120 L HN 0.003 nan 8.230 nan 0.000 0.409 121 S N 1.616 117.320 115.700 0.006 0.000 2.707 121 S HA 0.479 4.962 4.470 0.023 0.000 0.276 121 S C 0.976 175.525 174.600 -0.085 0.000 1.179 121 S CA -0.840 57.335 58.200 -0.043 0.000 0.992 121 S CB 1.116 64.275 63.200 -0.069 0.000 1.030 121 S HN 0.579 nan 8.310 nan 0.000 0.554 122 L N 0.394 121.545 121.223 -0.120 0.000 2.201 122 L HA -0.029 4.325 4.340 0.023 0.000 0.212 122 L C 2.720 179.350 176.870 -0.400 0.000 1.105 122 L CA 1.316 56.063 54.840 -0.155 0.000 0.775 122 L CB -0.497 41.536 42.059 -0.043 0.000 0.913 122 L HN 0.829 nan 8.230 nan 0.000 0.440 123 K N 0.634 120.635 120.400 -0.665 0.000 2.007 123 K HA -0.166 4.168 4.320 0.023 0.000 0.206 123 K C 1.932 178.276 176.600 -0.426 0.000 1.047 123 K CA 1.331 57.021 56.287 -0.994 0.000 0.937 123 K CB 0.037 32.041 32.500 -0.826 0.000 0.718 123 K HN 0.270 nan 8.250 nan 0.000 0.438 124 E N 0.665 120.713 120.200 -0.252 0.000 2.110 124 E HA -0.114 4.250 4.350 0.023 0.000 0.193 124 E C 0.795 177.345 176.600 -0.083 0.000 0.988 124 E CA 0.612 56.905 56.400 -0.179 0.000 0.804 124 E CB -0.079 29.569 29.700 -0.086 0.000 0.745 124 E HN 0.392 nan 8.360 nan 0.000 0.458 128 Y N 1.957 122.302 120.300 0.076 0.000 2.117 128 Y HA 0.354 4.919 4.550 0.026 0.000 0.277 128 Y C 2.046 177.994 175.900 0.080 0.000 1.104 128 Y CA 2.022 60.153 58.100 0.053 0.000 1.089 128 Y CB -0.517 37.955 38.460 0.019 0.000 0.999 128 Y HN 0.485 nan 8.280 nan 0.000 0.480 129 G N -0.051 108.962 108.800 0.356 0.000 2.539 129 G HA2 -0.340 3.634 3.960 0.023 0.000 0.256 129 G HA3 -0.340 3.634 3.960 0.023 0.000 0.256 129 G C 0.777 175.814 174.900 0.229 0.000 1.233 129 G CA 0.341 45.605 45.100 0.272 0.000 0.936 129 G HN 0.270 nan 8.290 nan 0.000 0.571 130 T N 1.385 116.032 114.554 0.154 0.000 2.857 130 T HA 0.206 4.570 4.350 0.023 0.000 0.266 130 T C 2.855 177.624 174.700 0.115 0.000 1.048 130 T CA 2.593 64.766 62.100 0.122 0.000 1.139 130 T CB -0.585 68.321 68.868 0.064 0.000 0.874 130 T HN 1.463 nan 8.240 nan 0.000 0.455 131 A N 1.320 124.197 122.820 0.094 0.000 1.933 131 A HA 0.098 4.431 4.320 0.023 0.000 0.218 131 A C 2.543 180.157 177.584 0.049 0.000 1.175 131 A CA 1.847 53.923 52.037 0.065 0.000 0.628 131 A CB -1.210 17.832 19.000 0.070 0.000 0.814 131 A HN 0.510 nan 8.150 nan 0.000 0.444 132 G N -1.708 107.146 108.800 0.090 0.000 2.394 132 G HA2 -0.123 3.851 3.960 0.023 0.000 0.215 132 G HA3 -0.123 3.851 3.960 0.023 0.000 0.215 132 G C 1.432 176.236 174.900 -0.160 0.000 1.165 132 G CA 0.962 46.095 45.100 0.054 0.000 0.784 132 G HN 0.468 nan 8.290 nan 0.000 0.535 133 F N 2.174 121.930 119.950 -0.323 0.000 2.186 133 F HA -0.034 4.504 4.527 0.018 0.000 0.299 133 F C 2.804 178.436 175.800 -0.281 0.000 1.090 133 F CA 1.937 59.664 58.000 -0.455 0.000 1.307 133 F CB -0.270 38.483 39.000 -0.411 0.000 1.019 133 F HN 0.091 nan 8.300 nan 0.000 0.489 134 T N 0.298 114.799 114.554 -0.088 0.000 2.777 134 T HA -0.133 4.231 4.350 0.023 0.000 0.266 134 T C 2.216 176.799 174.700 -0.196 0.000 1.040 134 T CA 1.284 63.307 62.100 -0.128 0.000 1.141 134 T CB -0.729 68.121 68.868 -0.030 0.000 0.868 134 T HN 0.341 nan 8.240 nan 0.000 0.444 135 A N 1.274 123.991 122.820 -0.170 0.000 1.930 135 A HA 0.258 4.592 4.320 0.023 0.000 0.217 135 A C 2.587 180.036 177.584 -0.225 0.000 1.175 135 A CA 1.641 53.580 52.037 -0.164 0.000 0.627 135 A CB -0.920 18.015 19.000 -0.108 0.000 0.815 135 A HN 0.498 nan 8.150 nan 0.000 0.443 136 A N -0.757 121.866 122.820 -0.329 0.000 1.929 136 A HA 0.088 4.422 4.320 0.023 0.000 0.216 136 A C 2.053 179.408 177.584 -0.383 0.000 1.176 136 A CA 1.476 53.288 52.037 -0.377 0.000 0.628 136 A CB -0.507 18.178 19.000 -0.524 0.000 0.816 136 A HN 0.560 nan 8.150 nan 0.000 0.444 137 L N 0.019 120.923 121.223 -0.532 0.000 2.141 137 L HA -0.068 4.286 4.340 0.023 0.000 0.209 137 L C 2.466 179.210 176.870 -0.210 0.000 1.094 137 L CA 2.159 56.737 54.840 -0.436 0.000 0.763 137 L CB -0.534 41.166 42.059 -0.600 0.000 0.908 137 L HN 0.300 nan 8.230 nan 0.000 0.437 138 S N -1.043 114.535 115.700 -0.204 0.000 2.348 138 S HA -0.174 4.310 4.470 0.023 0.000 0.221 138 S C 1.943 176.464 174.600 -0.132 0.000 1.033 138 S CA 1.583 59.694 58.200 -0.148 0.000 1.010 138 S CB -0.516 62.595 63.200 -0.148 0.000 0.891 138 S HN 0.344 nan 8.310 nan 0.000 0.442 139 V N 1.375 121.206 119.914 -0.140 0.000 2.332 139 V HA -0.215 3.919 4.120 0.023 0.000 0.248 139 V C 2.239 178.298 176.094 -0.058 0.000 1.055 139 V CA 2.257 64.485 62.300 -0.119 0.000 1.038 139 V CB -0.899 30.860 31.823 -0.106 0.000 0.651 139 V HN 0.511 nan 8.190 nan 0.000 0.450 140 H N 0.374 119.354 119.070 -0.151 0.000 2.389 140 H HA -0.057 4.510 4.556 0.017 0.000 0.299 140 H C 2.444 177.715 175.328 -0.094 0.000 1.081 140 H CA 1.585 57.560 56.048 -0.121 0.000 1.345 140 H CB 0.058 29.722 29.762 -0.164 0.000 1.393 140 H HN 0.114 nan 8.280 nan 0.000 0.520 141 R N -0.039 120.404 120.500 -0.094 0.000 2.090 141 R HA -0.017 4.337 4.340 0.023 0.000 0.228 141 R C 2.501 178.731 176.300 -0.116 0.000 1.110 141 R CA 0.817 56.848 56.100 -0.116 0.000 0.973 141 R CB -0.539 29.719 30.300 -0.071 0.000 0.869 141 R HN 0.392 nan 8.270 nan 0.000 0.440 142 L N 0.590 121.749 121.223 -0.107 0.000 2.056 142 L HA -0.121 4.233 4.340 0.023 0.000 0.207 142 L C 2.121 178.943 176.870 -0.080 0.000 1.078 142 L CA 1.340 56.122 54.840 -0.096 0.000 0.749 142 L CB -0.364 41.622 42.059 -0.121 0.000 0.901 142 L HN 0.166 nan 8.230 nan 0.000 0.433 143 E N -0.300 119.850 120.200 -0.085 0.000 2.268 143 E HA -0.209 4.155 4.350 0.023 0.000 0.195 143 E C 2.129 178.675 176.600 -0.090 0.000 0.995 143 E CA 0.570 56.938 56.400 -0.053 0.000 0.836 143 E CB 0.031 29.713 29.700 -0.030 0.000 0.763 143 E HN 0.556 nan 8.360 nan 0.000 0.491 144 Q N 0.138 119.851 119.800 -0.144 0.000 2.297 144 Q HA -0.015 4.339 4.340 0.023 0.000 0.204 144 Q C 1.324 177.280 176.000 -0.073 0.000 0.962 144 Q CA 0.636 56.362 55.803 -0.129 0.000 0.879 144 Q CB 0.172 28.813 28.738 -0.162 0.000 0.947 144 Q HN 0.257 nan 8.270 nan 0.000 0.462 145 N N -1.035 117.628 118.700 -0.063 0.000 2.236 145 N HA 0.074 4.828 4.740 0.023 0.000 0.196 145 N C 0.219 175.711 175.510 -0.031 0.000 1.114 145 N CA 0.660 53.684 53.050 -0.044 0.000 0.859 145 N CB 1.482 39.943 38.487 -0.044 0.000 0.982 145 N HN 0.261 nan 8.380 nan 0.000 0.493 146 G N 1.254 110.041 108.800 -0.021 0.000 2.186 146 G HA2 -0.163 3.811 3.960 0.023 0.000 0.130 146 G HA3 -0.163 3.811 3.960 0.023 0.000 0.130 146 G C -0.355 174.561 174.900 0.027 0.000 1.031 146 G CA -0.577 44.524 45.100 0.002 0.000 0.697 146 G HN 0.193 nan 8.290 nan 0.000 0.494 147 L N 1.470 122.714 121.223 0.036 0.000 2.313 147 L HA 0.665 5.019 4.340 0.023 0.000 0.282 147 L C 0.075 177.070 176.870 0.208 0.000 1.092 147 L CA 0.111 55.012 54.840 0.101 0.000 0.831 147 L CB 1.395 43.475 42.059 0.035 0.000 1.159 147 L HN 0.240 nan 8.230 nan 0.000 0.442 148 S N 5.057 120.906 115.700 0.248 0.000 2.548 148 S HA 0.458 4.942 4.470 0.023 0.000 0.276 148 S C -1.994 172.643 174.600 0.062 0.000 1.129 148 S CA -1.142 57.130 58.200 0.119 0.000 0.931 148 S CB 2.097 65.321 63.200 0.040 0.000 1.068 148 S HN 0.379 nan 8.310 nan 0.000 0.480 149 P HA -0.134 nan 4.420 nan 0.000 0.216 149 P C 0.339 177.586 177.300 -0.089 0.000 1.150 149 P CA 1.245 64.097 63.100 -0.413 0.000 0.843 149 P CB 0.018 31.403 31.700 -0.525 0.000 0.787 150 E N -0.903 119.259 120.200 -0.062 0.000 2.359 150 E HA 0.045 4.409 4.350 0.023 0.000 0.187 150 E C 0.834 177.444 176.600 0.018 0.000 1.081 150 E CA 0.338 56.727 56.400 -0.018 0.000 0.929 150 E CB -0.591 29.092 29.700 -0.028 0.000 1.086 150 E HN 0.218 nan 8.360 nan 0.000 0.462 151 K N 0.417 120.847 120.400 0.050 0.000 2.402 151 K HA 0.379 4.713 4.320 0.023 0.000 0.204 151 K C 0.070 176.718 176.600 0.080 0.000 1.056 151 K CA 0.156 56.481 56.287 0.064 0.000 1.069 151 K CB 1.275 33.819 32.500 0.074 0.000 0.888 151 K HN 0.235 nan 8.250 nan 0.000 0.546 152 G N 1.066 109.922 108.800 0.095 0.000 2.321 152 G HA2 -0.106 3.868 3.960 0.023 0.000 0.339 152 G HA3 -0.106 3.868 3.960 0.023 0.000 0.339 152 G C -1.076 173.914 174.900 0.149 0.000 1.518 152 G CA -0.987 44.175 45.100 0.103 0.000 0.994 152 G HN 0.016 nan 8.290 nan 0.000 0.668 153 S N -0.205 115.585 115.700 0.151 0.000 2.448 153 S HA 0.545 5.029 4.470 0.023 0.000 0.279 153 S C 0.468 175.193 174.600 0.208 0.000 1.195 153 S CA -0.579 57.728 58.200 0.178 0.000 1.051 153 S CB 1.319 64.621 63.200 0.170 0.000 0.948 153 S HN 1.364 nan 8.310 nan 0.000 0.493 154 V N 5.406 125.394 119.914 0.124 0.000 2.572 154 V HA 0.150 4.284 4.120 0.023 0.000 0.291 154 V C 0.660 176.705 176.094 -0.081 0.000 1.039 154 V CA -0.719 61.584 62.300 0.004 0.000 1.055 154 V CB 0.837 32.557 31.823 -0.170 0.000 0.969 154 V HN 0.843 nan 8.190 nan 0.000 0.482 155 L N 6.167 127.260 121.223 -0.217 0.000 2.371 155 L HA 0.481 4.835 4.340 0.023 0.000 0.272 155 L C -0.426 176.237 176.870 -0.345 0.000 1.124 155 L CA 0.122 54.660 54.840 -0.503 0.000 0.816 155 L CB 1.754 43.161 42.059 -1.085 0.000 1.129 155 L HN 0.463 nan 8.230 nan 0.000 0.448 156 V N 4.282 124.011 119.914 -0.308 0.000 2.325 156 V HA 0.247 4.381 4.120 0.023 0.000 0.280 156 V C 0.364 176.328 176.094 -0.216 0.000 1.016 156 V CA -0.602 61.565 62.300 -0.222 0.000 0.818 156 V CB 1.509 33.239 31.823 -0.155 0.000 1.019 156 V HN 0.858 nan 8.190 nan 0.000 0.434 157 T N 2.977 117.404 114.554 -0.212 0.000 2.899 157 T HA 0.445 4.809 4.350 0.023 0.000 0.295 157 T C 1.101 175.731 174.700 -0.118 0.000 1.033 157 T CA 0.948 62.944 62.100 -0.173 0.000 1.084 157 T CB 1.055 69.824 68.868 -0.165 0.000 0.979 157 T HN 1.405 nan 8.240 nan 0.000 0.532 158 G N 1.479 110.225 108.800 -0.091 0.000 2.366 158 G HA2 -0.018 3.956 3.960 0.023 0.000 0.299 158 G HA3 -0.018 3.956 3.960 0.023 0.000 0.299 158 G C 0.294 175.163 174.900 -0.052 0.000 1.020 158 G CA 0.013 45.073 45.100 -0.068 0.000 1.026 158 G HN 1.073 nan 8.290 nan 0.000 0.512 159 A N -0.265 122.530 122.820 -0.042 0.000 2.325 159 A HA 0.859 5.193 4.320 0.023 0.000 0.260 159 A C 2.025 179.629 177.584 0.033 0.000 1.133 159 A CA 1.417 53.447 52.037 -0.013 0.000 0.801 159 A CB -0.067 18.921 19.000 -0.019 0.000 1.092 159 A HN 2.387 nan 8.150 nan 0.000 0.504 160 T N -4.639 109.975 114.554 0.101 0.000 8.089 160 T HA -0.177 4.186 4.350 0.023 0.000 0.315 160 T C 1.002 175.758 174.700 0.094 0.000 2.025 160 T CA 2.033 64.237 62.100 0.174 0.000 3.021 160 T CB -2.290 66.654 68.868 0.127 0.000 2.356 160 T HN 2.308 nan 8.240 nan 0.000 1.220 161 G N -0.376 108.455 108.800 0.052 0.000 2.532 161 G HA2 0.601 4.575 3.960 0.023 0.000 0.291 161 G HA3 0.601 4.575 3.960 0.023 0.000 0.291 161 G C 1.142 176.068 174.900 0.043 0.000 1.349 161 G CA -0.217 44.898 45.100 0.024 0.000 1.038 161 G HN 0.749 nan 8.290 nan 0.000 0.518 162 G N -1.353 107.466 108.800 0.033 0.000 2.434 162 G HA2 -0.090 3.884 3.960 0.023 0.000 0.214 162 G HA3 -0.090 3.884 3.960 0.023 0.000 0.214 162 G C 1.590 176.510 174.900 0.033 0.000 1.202 162 G CA 1.508 46.637 45.100 0.048 0.000 0.788 162 G HN 0.449 nan 8.290 nan 0.000 0.539 163 V N 1.412 121.328 119.914 0.004 0.000 2.407 163 V HA 0.053 4.186 4.120 0.023 0.000 0.245 163 V C 3.115 179.191 176.094 -0.029 0.000 1.041 163 V CA 1.736 64.026 62.300 -0.017 0.000 1.040 163 V CB -0.965 30.834 31.823 -0.040 0.000 0.671 163 V HN 0.424 nan 8.190 nan 0.000 0.455 164 G N 0.455 109.235 108.800 -0.033 0.000 2.418 164 G HA2 -0.135 3.839 3.960 0.023 0.000 0.217 164 G HA3 -0.135 3.839 3.960 0.023 0.000 0.217 164 G C 1.631 176.514 174.900 -0.028 0.000 1.158 164 G CA 0.950 46.024 45.100 -0.044 0.000 0.771 164 G HN 0.569 nan 8.290 nan 0.000 0.545 165 G N 1.007 109.813 108.800 0.010 0.000 2.418 165 G HA2 -0.135 3.839 3.960 0.023 0.000 0.217 165 G HA3 -0.135 3.839 3.960 0.023 0.000 0.217 165 G C 1.741 176.634 174.900 -0.012 0.000 1.158 165 G CA 0.839 45.949 45.100 0.017 0.000 0.771 165 G HN 0.461 nan 8.290 nan 0.000 0.545 166 I N 1.157 121.735 120.570 0.012 0.000 2.500 166 I HA 0.003 4.186 4.170 0.023 0.000 0.252 166 I C 3.155 179.268 176.117 -0.006 0.000 1.142 166 I CA 0.681 61.997 61.300 0.028 0.000 1.451 166 I CB -0.118 37.930 38.000 0.081 0.000 1.093 166 I HN 0.203 nan 8.210 nan 0.000 0.430 167 A N 0.704 123.501 122.820 -0.039 0.000 1.972 167 A HA -0.107 4.226 4.320 0.023 0.000 0.219 167 A C 2.440 179.982 177.584 -0.070 0.000 1.169 167 A CA 1.370 53.365 52.037 -0.071 0.000 0.635 167 A CB -0.765 18.178 19.000 -0.095 0.000 0.810 167 A HN 0.235 nan 8.150 nan 0.000 0.446 168 V N 0.205 120.081 119.914 -0.064 0.000 2.358 168 V HA -0.133 4.001 4.120 0.023 0.000 0.246 168 V C 1.723 177.792 176.094 -0.042 0.000 1.047 168 V CA 1.573 63.835 62.300 -0.063 0.000 1.035 168 V CB -0.737 31.038 31.823 -0.081 0.000 0.658 168 V HN 0.485 nan 8.190 nan 0.000 0.452 172 N N 0.606 119.356 118.700 0.083 0.000 2.142 172 N HA -0.202 4.552 4.740 0.023 0.000 0.186 172 N C 1.700 177.236 175.510 0.043 0.000 1.023 172 N CA 1.896 54.980 53.050 0.057 0.000 0.852 172 N CB 0.224 38.723 38.487 0.019 0.000 0.998 172 N HN 0.186 nan 8.380 nan 0.000 0.424 173 K N 0.527 120.952 120.400 0.042 0.000 2.097 173 K HA -0.010 4.324 4.320 0.023 0.000 0.205 173 K C 2.025 178.640 176.600 0.025 0.000 1.050 173 K CA 0.945 57.250 56.287 0.030 0.000 0.938 173 K CB -0.247 32.273 32.500 0.033 0.000 0.718 173 K HN 0.009 nan 8.250 nan 0.000 0.442 174 R N -0.869 119.664 120.500 0.055 0.000 2.092 174 R HA 0.014 4.368 4.340 0.023 0.000 0.231 174 R C 1.048 177.297 176.300 -0.086 0.000 1.119 174 R CA 1.872 57.990 56.100 0.030 0.000 0.970 174 R CB -0.188 30.211 30.300 0.165 0.000 0.864 174 R HN 0.449 nan 8.270 nan 0.000 0.440 175 G N -3.249 105.508 108.800 -0.071 0.000 2.273 175 G HA2 -0.182 3.792 3.960 0.023 0.000 0.162 175 G HA3 -0.182 3.792 3.960 0.023 0.000 0.162 175 G C -0.528 174.277 174.900 -0.157 0.000 1.006 175 G CA -0.236 44.783 45.100 -0.136 0.000 0.704 175 G HN 0.204 nan 8.290 nan 0.000 0.487 176 Y N 2.000 122.295 120.300 -0.008 0.000 2.411 176 Y HA 0.389 4.952 4.550 0.021 0.000 0.333 176 Y C 0.520 176.419 175.900 -0.001 0.000 1.186 176 Y CA -0.266 57.832 58.100 -0.004 0.000 1.381 176 Y CB 0.628 39.082 38.460 -0.010 0.000 1.273 176 Y HN 0.009 nan 8.280 nan 0.000 0.546 177 D N 2.779 123.281 120.400 0.170 0.000 2.344 177 D HA 0.133 4.787 4.640 0.023 0.000 0.253 177 D C -0.677 175.688 176.300 0.107 0.000 1.255 177 D CA 0.108 54.174 54.000 0.109 0.000 0.894 177 D CB 0.916 41.770 40.800 0.090 0.000 1.067 177 D HN 0.150 nan 8.370 nan 0.000 0.492 178 V N 2.994 122.949 119.914 0.068 0.000 2.432 178 V HA 0.160 4.294 4.120 0.023 0.000 0.271 178 V C 0.563 176.665 176.094 0.013 0.000 1.046 178 V CA -0.679 61.636 62.300 0.026 0.000 0.945 178 V CB 1.603 33.426 31.823 0.001 0.000 0.992 178 V HN 0.193 nan 8.190 nan 0.000 0.471 179 V N 4.835 124.742 119.914 -0.013 0.000 2.313 179 V HA 0.656 4.790 4.120 0.023 0.000 0.278 179 V C 0.507 176.537 176.094 -0.107 0.000 1.017 179 V CA -0.498 61.790 62.300 -0.020 0.000 0.823 179 V CB 1.249 33.104 31.823 0.054 0.000 1.010 179 V HN 0.973 nan 8.190 nan 0.000 0.443 180 A N 3.609 126.385 122.820 -0.073 0.000 2.309 180 A HA 0.759 5.093 4.320 0.023 0.000 0.298 180 A C 0.195 177.728 177.584 -0.085 0.000 1.165 180 A CA -0.298 51.685 52.037 -0.090 0.000 0.821 180 A CB 1.201 20.165 19.000 -0.059 0.000 1.102 180 A HN 0.729 nan 8.150 nan 0.000 0.500 181 S N 1.140 116.773 115.700 -0.111 0.000 2.498 181 S HA 0.737 5.220 4.470 0.023 0.000 0.317 181 S C -0.573 173.995 174.600 -0.053 0.000 1.090 181 S CA -0.289 57.858 58.200 -0.089 0.000 1.089 181 S CB 0.643 63.753 63.200 -0.150 0.000 0.997 181 S HN 0.820 nan 8.310 nan 0.000 0.470 182 T N 3.322 117.863 114.554 -0.021 0.000 2.993 182 T HA 0.439 4.803 4.350 0.023 0.000 0.312 182 T C 0.984 175.686 174.700 0.003 0.000 1.115 182 T CA -0.591 61.505 62.100 -0.006 0.000 1.027 182 T CB 1.601 70.476 68.868 0.012 0.000 1.116 182 T HN 0.615 nan 8.240 nan 0.000 0.464 183 G N 1.319 110.121 108.800 0.004 0.000 2.920 183 G HA2 0.005 3.979 3.960 0.023 0.000 0.208 183 G HA3 0.005 3.979 3.960 0.023 0.000 0.208 183 G C 0.520 175.426 174.900 0.010 0.000 1.159 183 G CA -0.086 45.020 45.100 0.008 0.000 0.784 183 G HN 0.552 nan 8.290 nan 0.000 0.535 184 N N 0.432 119.139 118.700 0.011 0.000 2.439 184 N HA 0.222 4.976 4.740 0.023 0.000 0.249 184 N C 0.103 175.623 175.510 0.017 0.000 1.003 184 N CA -0.582 52.475 53.050 0.012 0.000 0.942 184 N CB 0.585 39.079 38.487 0.011 0.000 1.115 184 N HN 0.101 nan 8.380 nan 0.000 0.505 185 R N 2.020 122.529 120.500 0.015 0.000 2.679 185 R HA 0.056 4.410 4.340 0.023 0.000 0.269 185 R C 0.023 176.334 176.300 0.018 0.000 1.076 185 R CA 0.072 56.182 56.100 0.017 0.000 1.160 185 R CB 0.426 30.734 30.300 0.013 0.000 1.054 185 R HN 0.708 nan 8.270 nan 0.000 0.507 186 E N 0.330 120.543 120.200 0.022 0.000 3.801 186 E HA -0.230 4.134 4.350 0.023 0.000 0.319 186 E C -0.550 176.072 176.600 0.036 0.000 0.784 186 E CA 1.445 57.860 56.400 0.024 0.000 1.183 186 E CB -1.347 28.362 29.700 0.015 0.000 1.601 186 E HN 0.672 nan 8.360 nan 0.000 0.441 187 A N -0.831 122.017 122.820 0.047 0.000 2.430 187 A HA 0.688 5.021 4.320 0.023 0.000 0.243 187 A C 1.960 179.611 177.584 0.111 0.000 1.254 187 A CA 0.822 52.909 52.037 0.082 0.000 0.914 187 A CB 0.010 19.053 19.000 0.072 0.000 0.998 187 A HN 0.465 nan 8.150 nan 0.000 0.515 188 A N 0.308 123.170 122.820 0.070 0.000 1.969 188 A HA -0.113 4.221 4.320 0.023 0.000 0.218 188 A C 1.740 179.356 177.584 0.053 0.000 1.169 188 A CA 1.857 53.926 52.037 0.053 0.000 0.635 188 A CB -0.379 18.642 19.000 0.035 0.000 0.810 188 A HN 0.484 nan 8.150 nan 0.000 0.445 189 D N -1.748 118.693 120.400 0.069 0.000 2.117 189 D HA -0.206 4.448 4.640 0.023 0.000 0.198 189 D C 1.683 178.037 176.300 0.089 0.000 0.982 189 D CA 1.467 55.507 54.000 0.066 0.000 0.828 189 D CB -0.285 40.555 40.800 0.066 0.000 0.967 189 D HN 0.507 nan 8.370 nan 0.000 0.464 190 Y N 0.584 120.885 120.300 0.002 0.000 2.242 190 Y HA -0.009 4.555 4.550 0.023 0.000 0.291 190 Y C 1.810 177.709 175.900 -0.001 0.000 1.137 190 Y CA 1.275 59.376 58.100 0.001 0.000 1.181 190 Y CB -0.219 38.241 38.460 0.000 0.000 0.989 190 Y HN 0.024 nan 8.280 nan 0.000 0.527 191 L N -0.070 121.090 121.223 -0.103 0.000 2.109 191 L HA -0.157 4.197 4.340 0.023 0.000 0.207 191 L C 2.319 179.101 176.870 -0.147 0.000 1.086 191 L CA 1.348 56.080 54.840 -0.180 0.000 0.760 191 L CB -0.421 41.611 42.059 -0.046 0.000 0.910 191 L HN 0.074 nan 8.230 nan 0.000 0.437 192 K N -0.285 120.068 120.400 -0.078 0.000 2.211 192 K HA -0.160 4.174 4.320 0.023 0.000 0.203 192 K C 2.105 178.663 176.600 -0.070 0.000 1.050 192 K CA 0.938 57.192 56.287 -0.054 0.000 0.945 192 K CB -0.016 32.473 32.500 -0.019 0.000 0.732 192 K HN 0.388 nan 8.250 nan 0.000 0.451 193 Q N 0.532 120.272 119.800 -0.100 0.000 2.119 193 Q HA -0.075 4.279 4.340 0.023 0.000 0.201 193 Q C 2.058 177.975 176.000 -0.139 0.000 0.972 193 Q CA 1.008 56.751 55.803 -0.100 0.000 0.847 193 Q CB -0.002 28.684 28.738 -0.087 0.000 0.903 193 Q HN 0.297 nan 8.270 nan 0.000 0.433 194 L N -1.422 119.662 121.223 -0.231 0.000 2.093 194 L HA -0.043 4.311 4.340 0.023 0.000 0.208 194 L C 1.337 178.141 176.870 -0.110 0.000 1.085 194 L CA 1.111 55.828 54.840 -0.205 0.000 0.755 194 L CB -0.007 41.875 42.059 -0.296 0.000 0.904 194 L HN 0.457 nan 8.230 nan 0.000 0.435 195 G N -1.165 107.580 108.800 -0.091 0.000 2.363 195 G HA2 0.025 3.998 3.960 0.023 0.000 0.213 195 G HA3 0.025 3.998 3.960 0.023 0.000 0.213 195 G C 0.016 174.895 174.900 -0.034 0.000 1.028 195 G CA -0.298 44.774 45.100 -0.047 0.000 0.822 195 G HN 0.339 nan 8.290 nan 0.000 0.536 196 A N 1.002 123.793 122.820 -0.048 0.000 2.354 196 A HA 0.701 5.035 4.320 0.023 0.000 0.281 196 A C 1.604 179.181 177.584 -0.011 0.000 1.174 196 A CA 0.904 52.922 52.037 -0.031 0.000 0.828 196 A CB 0.570 19.544 19.000 -0.043 0.000 1.099 196 A HN 1.464 nan 8.150 nan 0.000 0.516 197 S N 1.668 117.371 115.700 0.006 0.000 2.414 197 S HA 0.013 4.496 4.470 0.023 0.000 0.227 197 S C 0.564 175.177 174.600 0.021 0.000 1.022 197 S CA 1.046 59.256 58.200 0.016 0.000 0.958 197 S CB -0.030 63.187 63.200 0.028 0.000 0.797 197 S HN 0.810 nan 8.310 nan 0.000 0.493 198 E N 0.095 120.310 120.200 0.026 0.000 2.308 198 E HA 0.523 4.887 4.350 0.023 0.000 0.275 198 E C -2.044 174.571 176.600 0.025 0.000 0.890 198 E CA -0.715 55.706 56.400 0.034 0.000 0.754 198 E CB 2.422 32.157 29.700 0.059 0.000 1.207 198 E HN 0.093 nan 8.360 nan 0.000 0.426 199 V N 6.048 125.977 119.914 0.024 0.000 2.357 199 V HA 0.423 4.557 4.120 0.023 0.000 0.284 199 V C 0.234 176.346 176.094 0.029 0.000 1.018 199 V CA -0.501 61.809 62.300 0.017 0.000 0.841 199 V CB 0.657 32.489 31.823 0.016 0.000 0.991 199 V HN 0.542 nan 8.190 nan 0.000 0.437 200 I N 2.268 122.855 120.570 0.027 0.000 3.023 200 I HA 0.886 5.070 4.170 0.023 0.000 0.312 200 I C 0.457 176.589 176.117 0.025 0.000 1.056 200 I CA -0.567 60.759 61.300 0.044 0.000 1.033 200 I CB 2.279 40.332 38.000 0.089 0.000 1.233 200 I HN 0.558 nan 8.210 nan 0.000 0.462 201 S N 1.709 117.430 115.700 0.034 0.000 2.681 201 S HA 0.448 4.932 4.470 0.023 0.000 0.270 201 S C 0.802 175.417 174.600 0.024 0.000 1.209 201 S CA -0.723 57.491 58.200 0.024 0.000 0.988 201 S CB 1.450 64.664 63.200 0.023 0.000 1.006 201 S HN 0.740 nan 8.310 nan 0.000 0.558 202 R N 0.523 121.034 120.500 0.019 0.000 2.152 202 R HA -0.048 4.306 4.340 0.023 0.000 0.232 202 R C 1.744 178.073 176.300 0.049 0.000 1.117 202 R CA 1.268 57.386 56.100 0.031 0.000 0.981 202 R CB -0.227 30.093 30.300 0.032 0.000 0.870 202 R HN 0.697 nan 8.270 nan 0.000 0.451 203 E N 0.620 120.835 120.200 0.025 0.000 2.208 203 E HA -0.146 4.218 4.350 0.023 0.000 0.193 203 E C 1.179 177.803 176.600 0.040 0.000 0.988 203 E CA 0.806 57.207 56.400 0.002 0.000 0.828 203 E CB -0.094 29.598 29.700 -0.013 0.000 0.763 203 E HN 0.366 nan 8.360 nan 0.000 0.478 204 D N 0.716 121.163 120.400 0.078 0.000 2.219 204 D HA -0.068 4.585 4.640 0.023 0.000 0.205 204 D C 2.046 178.495 176.300 0.248 0.000 0.970 204 D CA 0.591 54.674 54.000 0.139 0.000 0.851 204 D CB 0.291 41.183 40.800 0.152 0.000 0.943 204 D HN 0.052 nan 8.370 nan 0.000 0.488 205 V N -0.612 119.434 119.914 0.219 0.000 2.374 205 V HA -0.080 4.054 4.120 0.023 0.000 0.241 205 V C 0.355 176.631 176.094 0.304 0.000 1.034 205 V CA 0.686 63.158 62.300 0.286 0.000 1.037 205 V CB -0.083 31.775 31.823 0.059 0.000 0.682 205 V HN 0.143 nan 8.190 nan 0.000 0.463 206 Y N -0.265 120.083 120.300 0.080 0.000 2.330 206 Y HA 0.561 5.125 4.550 0.024 0.000 0.324 206 Y C -0.478 175.446 175.900 0.040 0.000 1.093 206 Y CA -0.777 57.358 58.100 0.059 0.000 1.103 206 Y CB 1.915 40.400 38.460 0.042 0.000 1.183 206 Y HN 0.132 nan 8.280 nan 0.000 0.433 207 D N 1.692 121.799 120.400 -0.489 0.000 2.148 207 D HA 0.097 4.751 4.640 0.023 0.000 0.577 207 D C 1.594 177.691 176.300 -0.339 0.000 0.879 207 D CA 0.750 54.419 54.000 -0.552 0.000 1.108 207 D CB 0.034 40.679 40.800 -0.258 0.000 1.442 207 D HN 0.747 nan 8.370 nan 0.000 0.437 208 G N 0.163 108.853 108.800 -0.183 0.000 2.848 208 G HA2 0.196 4.170 3.960 0.023 0.000 0.208 208 G HA3 0.196 4.170 3.960 0.023 0.000 0.208 208 G C 0.148 175.023 174.900 -0.042 0.000 1.152 208 G CA 1.051 46.102 45.100 -0.082 0.000 0.789 208 G HN 0.180 nan 8.290 nan 0.000 0.531 209 T N -0.752 113.760 114.554 -0.069 0.000 0.541 209 T HA -0.206 4.158 4.350 0.023 0.000 0.774 209 T C 0.288 175.117 174.700 0.215 0.000 0.992 209 T CA 0.251 62.434 62.100 0.139 0.000 4.077 209 T CB -0.880 68.035 68.868 0.078 0.000 2.303 209 T HN 1.105 nan 8.240 nan 0.000 0.398 210 L N 1.013 122.411 121.223 0.291 0.000 2.573 210 L HA 0.341 4.695 4.340 0.023 0.000 0.290 210 L C 1.013 177.948 176.870 0.108 0.000 1.247 210 L CA 0.070 55.013 54.840 0.172 0.000 0.876 210 L CB 0.411 42.536 42.059 0.110 0.000 1.123 210 L HN 0.779 nan 8.230 nan 0.000 0.505 211 K N 2.591 123.042 120.400 0.085 0.000 4.501 211 K HA 0.673 5.007 4.320 0.023 0.000 0.199 211 K C 0.752 177.383 176.600 0.052 0.000 1.152 211 K CA 0.146 56.465 56.287 0.052 0.000 1.896 211 K CB 0.780 33.299 32.500 0.032 0.000 2.663 211 K HN 0.832 nan 8.250 nan 0.000 0.544 212 A N -0.266 122.576 122.820 0.037 0.000 1.429 212 A HA 0.311 4.645 4.320 0.023 0.000 0.212 212 A C -0.805 176.805 177.584 0.043 0.000 1.863 212 A CA -0.321 51.751 52.037 0.058 0.000 1.494 212 A CB 0.675 19.664 19.000 -0.020 0.000 1.413 212 A HN 0.250 nan 8.150 nan 0.000 0.338 213 L N 1.730 122.944 121.223 -0.014 0.000 2.518 213 L HA 0.538 4.892 4.340 0.023 0.000 0.262 213 L C -0.603 176.250 176.870 -0.027 0.000 0.982 213 L CA -0.292 54.539 54.840 -0.016 0.000 0.873 213 L CB 2.068 44.106 42.059 -0.034 0.000 1.198 213 L HN 0.234 nan 8.230 nan 0.000 0.427 214 S N 1.480 117.166 115.700 -0.022 0.000 2.738 214 S HA 0.458 4.942 4.470 0.023 0.000 0.284 214 S C -0.455 174.107 174.600 -0.063 0.000 1.146 214 S CA -0.932 57.245 58.200 -0.038 0.000 0.997 214 S CB 1.118 64.301 63.200 -0.028 0.000 1.081 214 S HN 0.469 nan 8.310 nan 0.000 0.553 215 K N 1.473 121.821 120.400 -0.086 0.000 2.451 215 K HA 0.046 4.380 4.320 0.023 0.000 0.280 215 K C -0.616 175.888 176.600 -0.160 0.000 1.020 215 K CA 0.234 56.455 56.287 -0.111 0.000 1.008 215 K CB -0.039 32.391 32.500 -0.117 0.000 0.917 215 K HN 0.531 nan 8.250 nan 0.000 0.478 216 Q N 2.176 121.897 119.800 -0.131 0.000 2.311 216 Q HA -0.017 4.337 4.340 0.023 0.000 0.272 216 Q C 0.425 176.281 176.000 -0.240 0.000 1.012 216 Q CA 0.466 56.182 55.803 -0.144 0.000 0.891 216 Q CB 0.814 29.511 28.738 -0.068 0.000 1.201 216 Q HN 0.656 nan 8.270 nan 0.000 0.391 217 Q N 1.311 120.892 119.800 -0.366 0.000 2.519 217 Q HA 0.070 4.424 4.340 0.023 0.000 0.248 217 Q C 0.684 176.402 176.000 -0.470 0.000 0.804 217 Q CA 0.077 55.495 55.803 -0.640 0.000 0.979 217 Q CB 0.840 28.743 28.738 -1.392 0.000 1.282 217 Q HN 0.730 nan 8.270 nan 0.000 0.558 218 W N 0.380 121.675 121.300 -0.009 0.000 2.873 218 W HA 0.276 4.949 4.660 0.023 0.000 0.282 218 W C 1.212 177.722 176.519 -0.015 0.000 1.118 218 W CA 0.303 57.640 57.345 -0.013 0.000 1.480 218 W CB 0.453 29.898 29.460 -0.025 0.000 0.954 218 W HN 0.350 nan 8.180 nan 0.000 0.591 219 Q N -0.181 119.719 119.800 0.167 0.000 2.858 219 Q HA -0.201 4.153 4.340 0.023 0.000 0.191 219 Q C 0.432 176.471 176.000 0.065 0.000 2.796 219 Q CA 2.149 58.009 55.803 0.095 0.000 0.359 219 Q CB -1.709 27.086 28.738 0.095 0.000 0.330 219 Q HN 0.278 nan 8.270 nan 0.000 0.511 220 G N -0.132 108.712 108.800 0.072 0.000 2.690 220 G HA2 0.802 4.776 3.960 0.023 0.000 0.291 220 G HA3 0.802 4.776 3.960 0.023 0.000 0.291 220 G C -1.701 173.169 174.900 -0.049 0.000 1.403 220 G CA 0.021 45.112 45.100 -0.014 0.000 0.864 220 G HN 0.838 nan 8.290 nan 0.000 0.480 221 A N -0.194 122.564 122.820 -0.104 0.000 2.513 221 A HA 0.651 4.985 4.320 0.023 0.000 0.296 221 A C -1.076 176.414 177.584 -0.156 0.000 1.052 221 A CA -0.454 51.488 52.037 -0.159 0.000 0.714 221 A CB 1.643 20.540 19.000 -0.172 0.000 1.279 221 A HN 1.364 nan 8.150 nan 0.000 0.397 222 V N 1.960 121.769 119.914 -0.175 0.000 2.432 222 V HA 0.362 4.496 4.120 0.023 0.000 0.271 222 V C -0.183 175.825 176.094 -0.144 0.000 1.046 222 V CA 0.268 62.477 62.300 -0.151 0.000 0.945 222 V CB 1.156 32.888 31.823 -0.152 0.000 0.992 222 V HN 0.904 nan 8.190 nan 0.000 0.471 223 D N 6.265 126.593 120.400 -0.120 0.000 2.502 223 D HA 0.359 5.013 4.640 0.023 0.000 0.301 223 D C -1.764 174.479 176.300 -0.095 0.000 1.202 223 D CA -1.398 52.535 54.000 -0.112 0.000 0.878 223 D CB 1.375 42.114 40.800 -0.100 0.000 1.062 223 D HN 0.297 nan 8.370 nan 0.000 0.499 224 P HA 0.009 nan 4.420 nan 0.000 0.247 224 P C -0.366 176.875 177.300 -0.098 0.000 1.225 224 P CA 0.176 63.220 63.100 -0.092 0.000 0.768 224 P CB 0.287 31.932 31.700 -0.092 0.000 1.020 225 V N -0.028 119.831 119.914 -0.092 0.000 2.419 225 V HA 0.464 4.598 4.120 0.023 0.000 0.287 225 V C 1.113 177.160 176.094 -0.078 0.000 1.017 225 V CA -0.527 61.722 62.300 -0.085 0.000 0.844 225 V CB 1.200 32.977 31.823 -0.077 0.000 1.011 225 V HN 0.073 nan 8.190 nan 0.000 0.429 226 G N 2.785 111.542 108.800 -0.072 0.000 3.022 226 G HA2 0.638 4.612 3.960 0.023 0.000 0.157 226 G HA3 0.638 4.612 3.960 0.023 0.000 0.157 226 G C 0.733 175.583 174.900 -0.084 0.000 1.691 226 G CA 0.529 45.587 45.100 -0.069 0.000 1.079 226 G HN 1.562 nan 8.290 nan 0.000 0.549 227 G N -0.620 108.134 108.800 -0.077 0.000 2.539 227 G HA2 -0.267 3.706 3.960 0.023 0.000 0.256 227 G HA3 -0.267 3.706 3.960 0.023 0.000 0.256 227 G C 0.962 175.768 174.900 -0.158 0.000 1.233 227 G CA 0.657 45.701 45.100 -0.094 0.000 0.936 227 G HN 0.647 nan 8.290 nan 0.000 0.571 228 K N 0.205 120.460 120.400 -0.242 0.000 2.288 228 K HA 0.003 4.337 4.320 0.023 0.000 0.201 228 K C 2.575 178.706 176.600 -0.781 0.000 1.048 228 K CA 1.235 57.255 56.287 -0.445 0.000 0.956 228 K CB -0.049 32.177 32.500 -0.456 0.000 0.746 228 K HN 0.528 nan 8.250 nan 0.000 0.461 229 Q N 0.855 120.282 119.800 -0.622 0.000 2.119 229 Q HA -0.159 4.195 4.340 0.023 0.000 0.201 229 Q C 2.067 177.948 176.000 -0.199 0.000 0.972 229 Q CA 0.984 56.538 55.803 -0.415 0.000 0.847 229 Q CB 0.064 28.734 28.738 -0.114 0.000 0.903 229 Q HN 0.186 nan 8.270 nan 0.000 0.433 230 L N 0.415 121.543 121.223 -0.159 0.000 2.093 230 L HA -0.033 4.321 4.340 0.023 0.000 0.208 230 L C 2.109 178.945 176.870 -0.056 0.000 1.085 230 L CA 1.998 56.787 54.840 -0.084 0.000 0.755 230 L CB -0.710 41.311 42.059 -0.064 0.000 0.904 230 L HN 0.199 nan 8.230 nan 0.000 0.435 231 A N -1.679 121.086 122.820 -0.092 0.000 1.933 231 A HA -0.199 4.135 4.320 0.023 0.000 0.218 231 A C 2.520 180.100 177.584 -0.007 0.000 1.175 231 A CA 1.825 53.838 52.037 -0.039 0.000 0.628 231 A CB -0.970 17.992 19.000 -0.062 0.000 0.814 231 A HN 0.496 nan 8.150 nan 0.000 0.444 232 S N -1.118 114.565 115.700 -0.029 0.000 2.436 232 S HA 0.018 4.502 4.470 0.023 0.000 0.228 232 S C 1.846 176.523 174.600 0.127 0.000 1.014 232 S CA 0.902 59.155 58.200 0.089 0.000 0.950 232 S CB -0.424 62.913 63.200 0.228 0.000 0.784 232 S HN 0.522 nan 8.310 nan 0.000 0.504 233 L N 0.811 122.093 121.223 0.099 0.000 2.072 233 L HA 0.100 4.454 4.340 0.023 0.000 0.205 233 L C 2.074 179.017 176.870 0.121 0.000 1.079 233 L CA 1.179 56.113 54.840 0.156 0.000 0.752 233 L CB -0.233 41.854 42.059 0.048 0.000 0.906 233 L HN 0.329 nan 8.230 nan 0.000 0.436 234 L N -0.410 120.832 121.223 0.030 0.000 2.131 234 L HA -0.195 4.159 4.340 0.023 0.000 0.210 234 L C 2.676 179.510 176.870 -0.060 0.000 1.092 234 L CA 1.446 56.254 54.840 -0.054 0.000 0.759 234 L CB -0.508 41.489 42.059 -0.103 0.000 0.903 234 L HN 0.459 nan 8.230 nan 0.000 0.435 235 S N -1.192 114.510 115.700 0.002 0.000 2.522 235 S HA -0.087 4.397 4.470 0.023 0.000 0.227 235 S C 1.603 176.202 174.600 -0.003 0.000 0.986 235 S CA 0.440 58.643 58.200 0.004 0.000 0.929 235 S CB -0.131 63.089 63.200 0.033 0.000 0.769 235 S HN 0.408 nan 8.310 nan 0.000 0.529 236 K N 0.394 120.811 120.400 0.029 0.000 2.358 236 K HA 0.329 4.663 4.320 0.023 0.000 0.197 236 K C -0.392 176.195 176.600 -0.023 0.000 1.025 236 K CA -0.234 56.032 56.287 -0.036 0.000 1.104 236 K CB 0.308 32.771 32.500 -0.062 0.000 0.855 236 K HN 0.333 nan 8.250 nan 0.000 0.531 237 I N 2.520 123.108 120.570 0.030 0.000 2.474 237 I HA 0.057 4.241 4.170 0.023 0.000 0.287 237 I C 0.878 176.990 176.117 -0.009 0.000 1.048 237 I CA -0.034 61.288 61.300 0.036 0.000 1.383 237 I CB 0.755 38.753 38.000 -0.002 0.000 1.412 237 I HN 0.154 nan 8.210 nan 0.000 0.531 238 Q N 3.484 123.291 119.800 0.012 0.000 2.584 238 Q HA 0.060 4.414 4.340 0.023 0.000 0.218 238 Q C -0.665 175.364 176.000 0.048 0.000 1.079 238 Q CA -0.253 55.568 55.803 0.031 0.000 1.008 238 Q CB 0.368 29.132 28.738 0.043 0.000 1.267 238 Q HN 0.461 nan 8.270 nan 0.000 0.586 239 Y N -0.091 120.196 120.300 -0.022 0.000 2.526 239 Y HA 0.184 4.749 4.550 0.023 0.000 0.330 239 Y C 1.093 176.987 175.900 -0.011 0.000 1.156 239 Y CA 1.535 59.624 58.100 -0.018 0.000 1.419 239 Y CB 0.268 38.720 38.460 -0.013 0.000 1.250 239 Y HN 0.820 nan 8.280 nan 0.000 0.540 240 G N 3.651 112.113 108.800 -0.564 0.000 2.176 240 G HA2 -0.227 3.747 3.960 0.023 0.000 0.252 240 G HA3 -0.227 3.747 3.960 0.023 0.000 0.252 240 G C 0.414 175.228 174.900 -0.144 0.000 1.024 240 G CA 0.165 45.059 45.100 -0.343 0.000 0.755 240 G HN 1.201 nan 8.290 nan 0.000 0.507 241 G N -0.754 107.965 108.800 -0.134 0.000 2.543 241 G HA2 0.844 4.818 3.960 0.023 0.000 0.290 241 G HA3 0.844 4.818 3.960 0.023 0.000 0.290 241 G C 0.204 175.055 174.900 -0.082 0.000 1.310 241 G CA 0.528 45.584 45.100 -0.073 0.000 1.025 241 G HN 1.779 nan 8.290 nan 0.000 0.502 242 S N -2.110 113.552 115.700 -0.063 0.000 2.543 242 S HA 0.589 5.072 4.470 0.023 0.000 0.271 242 S C -1.320 173.243 174.600 -0.062 0.000 1.148 242 S CA -0.726 57.437 58.200 -0.061 0.000 0.914 242 S CB 1.837 65.004 63.200 -0.055 0.000 1.096 242 S HN 0.729 nan 8.310 nan 0.000 0.471 243 V N 1.401 121.283 119.914 -0.053 0.000 2.540 243 V HA 0.860 4.994 4.120 0.023 0.000 0.302 243 V C 0.083 176.146 176.094 -0.051 0.000 1.035 243 V CA -0.611 61.655 62.300 -0.057 0.000 0.873 243 V CB 1.510 33.304 31.823 -0.047 0.000 0.992 243 V HN 1.269 nan 8.190 nan 0.000 0.428 244 A N 4.372 127.148 122.820 -0.074 0.000 2.258 244 A HA 0.736 5.070 4.320 0.023 0.000 0.316 244 A C 0.394 177.934 177.584 -0.073 0.000 1.279 244 A CA -0.391 51.602 52.037 -0.073 0.000 0.876 244 A CB 1.081 20.025 19.000 -0.094 0.000 1.170 244 A HN 0.645 nan 8.150 nan 0.000 0.520 245 V N 2.618 122.498 119.914 -0.056 0.000 2.388 245 V HA 0.006 4.140 4.120 0.023 0.000 0.217 245 V C 1.972 178.029 176.094 -0.062 0.000 1.085 245 V CA 1.604 63.870 62.300 -0.056 0.000 1.092 245 V CB -1.331 30.469 31.823 -0.039 0.000 0.695 245 V HN 1.981 nan 8.190 nan 0.000 0.482 246 S N -0.906 114.763 115.700 -0.050 0.000 2.929 246 S HA -0.103 4.381 4.470 0.023 0.000 0.271 246 S C 0.263 174.834 174.600 -0.048 0.000 1.295 246 S CA 0.850 59.022 58.200 -0.048 0.000 1.277 246 S CB -2.111 61.055 63.200 -0.057 0.000 1.557 246 S HN 2.062 nan 8.310 nan 0.000 0.666 247 G N 0.098 108.864 108.800 -0.057 0.000 2.667 247 G HA2 0.704 4.678 3.960 0.023 0.000 0.298 247 G HA3 0.704 4.678 3.960 0.023 0.000 0.298 247 G C -0.266 174.594 174.900 -0.066 0.000 1.377 247 G CA -0.422 44.637 45.100 -0.068 0.000 0.964 247 G HN 1.163 nan 8.290 nan 0.000 0.493 248 L N -0.853 120.329 121.223 -0.068 0.000 3.184 248 L HA 0.362 4.716 4.340 0.023 0.000 0.283 248 L C 1.122 177.953 176.870 -0.065 0.000 1.218 248 L CA -0.123 54.684 54.840 -0.055 0.000 1.028 248 L CB 0.143 42.183 42.059 -0.031 0.000 1.400 248 L HN 0.368 nan 8.230 nan 0.000 0.591 249 T N -0.947 113.542 114.554 -0.108 0.000 3.859 249 T HA 0.590 4.954 4.350 0.023 0.000 0.251 249 T C 0.906 175.554 174.700 -0.086 0.000 1.079 249 T CA 0.275 62.297 62.100 -0.130 0.000 1.151 249 T CB -0.465 68.236 68.868 -0.279 0.000 1.173 249 T HN 0.713 nan 8.240 nan 0.000 0.885 250 G N 0.239 109.010 108.800 -0.049 0.000 2.767 250 G HA2 0.494 4.468 3.960 0.023 0.000 0.228 250 G HA3 0.494 4.468 3.960 0.023 0.000 0.228 250 G C 0.208 175.093 174.900 -0.024 0.000 1.271 250 G CA -0.180 44.904 45.100 -0.028 0.000 1.029 250 G HN 1.590 nan 8.290 nan 0.000 0.543 251 G N -1.563 107.225 108.800 -0.019 0.000 2.885 251 G HA2 0.457 4.431 3.960 0.023 0.000 0.685 251 G HA3 0.457 4.431 3.960 0.023 0.000 0.685 251 G C 0.827 175.712 174.900 -0.025 0.000 1.216 251 G CA 0.633 45.721 45.100 -0.020 0.000 0.790 251 G HN 1.469 nan 8.290 nan 0.000 0.631 252 G N 0.454 109.243 108.800 -0.017 0.000 2.508 252 G HA2 0.336 4.310 3.960 0.023 0.000 0.212 252 G HA3 0.336 4.310 3.960 0.023 0.000 0.212 252 G C 0.417 175.304 174.900 -0.022 0.000 1.206 252 G CA 0.689 45.780 45.100 -0.016 0.000 0.822 252 G HN 0.775 nan 8.290 nan 0.000 0.550 253 E N 0.822 121.010 120.200 -0.020 0.000 2.376 253 E HA 0.283 4.647 4.350 0.023 0.000 0.266 253 E C -0.726 175.854 176.600 -0.033 0.000 1.009 253 E CA -0.070 56.318 56.400 -0.021 0.000 0.902 253 E CB 2.053 31.744 29.700 -0.014 0.000 0.972 253 E HN -0.001 nan 8.360 nan 0.000 0.439 254 V N 5.319 125.215 119.914 -0.029 0.000 2.293 254 V HA 0.174 4.308 4.120 0.023 0.000 0.275 254 V C -2.111 173.974 176.094 -0.015 0.000 1.021 254 V CA -1.664 60.617 62.300 -0.033 0.000 0.815 254 V CB 1.060 32.870 31.823 -0.022 0.000 1.025 254 V HN 0.472 nan 8.190 nan 0.000 0.448 255 P HA 0.296 nan 4.420 nan 0.000 0.249 255 P C 0.239 177.558 177.300 0.032 0.000 1.737 255 P CA 0.139 63.243 63.100 0.006 0.000 1.128 255 P CB 0.194 31.897 31.700 0.005 0.000 1.942 256 A N 1.766 124.614 122.820 0.047 0.000 2.425 256 A HA 0.244 4.578 4.320 0.023 0.000 0.242 256 A C 1.410 179.063 177.584 0.114 0.000 1.077 256 A CA 0.370 52.473 52.037 0.109 0.000 0.781 256 A CB 0.110 19.178 19.000 0.114 0.000 1.020 256 A HN 0.372 nan 8.150 nan 0.000 0.494 257 T N 0.100 114.764 114.554 0.184 0.000 3.044 257 T HA 0.238 4.602 4.350 0.023 0.000 0.260 257 T C 0.987 175.786 174.700 0.165 0.000 1.019 257 T CA 0.938 63.152 62.100 0.190 0.000 0.921 257 T CB -0.643 68.362 68.868 0.229 0.000 1.053 257 T HN 1.508 nan 8.240 nan 0.000 0.533 258 V N 0.280 120.324 119.914 0.216 0.000 0.595 258 V HA -0.365 3.769 4.120 0.023 0.000 0.063 258 V C 1.339 177.520 176.094 0.145 0.000 2.679 258 V CA 2.551 64.934 62.300 0.138 0.000 3.697 258 V CB -1.500 30.232 31.823 -0.151 0.000 1.169 258 V HN 0.709 nan 8.190 nan 0.000 1.121 259 Y N 0.296 120.696 120.300 0.167 0.000 2.200 259 Y HA -0.061 4.503 4.550 0.023 0.000 0.290 259 Y C 0.117 176.050 175.900 0.055 0.000 1.137 259 Y CA 2.220 60.377 58.100 0.096 0.000 1.163 259 Y CB -1.641 36.854 38.460 0.057 0.000 0.988 259 Y HN 0.443 nan 8.280 nan 0.000 0.518 260 P HA -0.138 nan 4.420 nan 0.000 0.220 260 P C 1.009 178.189 177.300 -0.201 0.000 1.148 260 P CA 1.545 64.587 63.100 -0.097 0.000 0.803 260 P CB -0.195 31.344 31.700 -0.268 0.000 0.782 261 F N -1.086 118.864 119.950 -0.000 0.000 2.149 261 F HA -0.019 4.521 4.527 0.022 0.000 0.294 261 F C 2.268 178.046 175.800 -0.036 0.000 1.095 261 F CA 1.084 59.062 58.000 -0.036 0.000 1.276 261 F CB -1.032 37.940 39.000 -0.047 0.000 1.023 261 F HN -0.210 nan 8.300 nan 0.000 0.480 262 I N -0.519 120.153 120.570 0.171 0.000 2.277 262 I HA -0.210 3.974 4.170 0.023 0.000 0.243 262 I C 2.068 178.246 176.117 0.103 0.000 1.094 262 I CA 1.239 62.599 61.300 0.099 0.000 1.393 262 I CB -0.476 37.557 38.000 0.055 0.000 1.078 262 I HN 0.090 nan 8.210 nan 0.000 0.417 263 L N -0.069 121.233 121.223 0.131 0.000 2.168 263 L HA 0.039 4.393 4.340 0.023 0.000 0.203 263 L C 2.414 179.392 176.870 0.181 0.000 1.078 263 L CA 0.910 55.844 54.840 0.156 0.000 0.780 263 L CB -0.254 41.909 42.059 0.174 0.000 0.939 263 L HN 0.070 nan 8.230 nan 0.000 0.451 264 R N -0.096 120.455 120.500 0.085 0.000 2.312 264 R HA 0.168 4.522 4.340 0.023 0.000 0.205 264 R C 0.979 177.050 176.300 -0.382 0.000 0.904 264 R CA 0.598 56.714 56.100 0.025 0.000 1.052 264 R CB 0.434 30.737 30.300 0.006 0.000 1.014 264 R HN 0.385 nan 8.270 nan 0.000 0.503 265 G N 2.177 110.815 108.800 -0.270 0.000 2.249 265 G HA2 -0.270 3.703 3.960 0.023 0.000 0.273 265 G HA3 -0.270 3.703 3.960 0.023 0.000 0.273 265 G C 0.313 175.040 174.900 -0.289 0.000 1.036 265 G CA 0.576 45.484 45.100 -0.320 0.000 0.824 265 G HN 0.289 nan 8.290 nan 0.000 0.504 266 V N -1.714 118.043 119.914 -0.261 0.000 2.953 266 V HA 0.906 5.040 4.120 0.023 0.000 0.304 266 V C 0.430 176.436 176.094 -0.146 0.000 1.073 266 V CA 0.064 62.212 62.300 -0.253 0.000 1.064 266 V CB 1.851 33.474 31.823 -0.334 0.000 1.047 266 V HN 1.491 nan 8.190 nan 0.000 0.478 267 S N 3.894 119.552 115.700 -0.070 0.000 2.532 267 S HA 0.701 5.185 4.470 0.023 0.000 0.299 267 S C -0.958 173.701 174.600 0.097 0.000 1.105 267 S CA -0.710 57.543 58.200 0.087 0.000 1.018 267 S CB 1.483 64.707 63.200 0.041 0.000 1.021 267 S HN 1.152 nan 8.310 nan 0.000 0.483 268 L N 3.751 125.129 121.223 0.258 0.000 2.259 268 L HA 0.536 4.890 4.340 0.023 0.000 0.288 268 L C -1.116 175.799 176.870 0.075 0.000 1.051 268 L CA -0.581 54.361 54.840 0.170 0.000 0.824 268 L CB 0.170 42.402 42.059 0.289 0.000 1.206 268 L HN 0.758 nan 8.230 nan 0.000 0.429 269 L N 4.595 125.832 121.223 0.023 0.000 2.289 269 L HA 0.594 4.948 4.340 0.023 0.000 0.285 269 L C 0.808 177.669 176.870 -0.015 0.000 1.049 269 L CA -0.478 54.359 54.840 -0.004 0.000 0.804 269 L CB 1.327 43.370 42.059 -0.026 0.000 1.195 269 L HN 0.698 nan 8.230 nan 0.000 0.428 270 G N 3.822 112.612 108.800 -0.016 0.000 2.347 270 G HA2 0.594 4.568 3.960 0.023 0.000 0.314 270 G HA3 0.594 4.568 3.960 0.023 0.000 0.314 270 G C -0.768 174.117 174.900 -0.024 0.000 1.126 270 G CA -0.311 44.778 45.100 -0.020 0.000 0.929 270 G HN 0.341 nan 8.290 nan 0.000 0.441 271 I N 2.115 122.664 120.570 -0.034 0.000 2.321 271 I HA 0.259 4.443 4.170 0.023 0.000 0.291 271 I C -0.616 175.486 176.117 -0.026 0.000 0.998 271 I CA -0.515 60.760 61.300 -0.041 0.000 1.227 271 I CB 2.049 40.006 38.000 -0.072 0.000 1.368 271 I HN 0.394 nan 8.210 nan 0.000 0.466 272 D N 3.045 123.440 120.400 -0.009 0.000 2.440 272 D HA 0.275 4.928 4.640 0.023 0.000 0.239 272 D C 0.848 177.161 176.300 0.021 0.000 1.084 272 D CA -0.277 53.726 54.000 0.005 0.000 0.843 272 D CB 1.226 42.038 40.800 0.020 0.000 1.097 272 D HN 0.457 nan 8.370 nan 0.000 0.531 273 S N 1.639 117.359 115.700 0.033 0.000 2.496 273 S HA -0.054 4.430 4.470 0.023 0.000 0.224 273 S C 1.679 176.223 174.600 -0.093 0.000 0.996 273 S CA 0.281 58.558 58.200 0.129 0.000 0.927 273 S CB -0.094 63.239 63.200 0.221 0.000 0.774 273 S HN 0.319 nan 8.310 nan 0.000 0.524 274 V N 0.087 119.898 119.914 -0.171 0.000 2.229 274 V HA -0.077 4.057 4.120 0.023 0.000 0.243 274 V C 1.334 176.976 176.094 -0.753 0.000 1.042 274 V CA 1.425 63.482 62.300 -0.405 0.000 1.000 274 V CB -0.894 30.778 31.823 -0.252 0.000 0.637 274 V HN 0.590 nan 8.190 nan 0.000 0.446 275 Y N -0.627 119.474 120.300 -0.331 0.000 2.774 275 Y HA 0.397 4.960 4.550 0.021 0.000 0.305 275 Y C 0.753 176.513 175.900 -0.233 0.000 1.067 275 Y CA -0.939 56.943 58.100 -0.364 0.000 1.304 275 Y CB 0.464 38.835 38.460 -0.148 0.000 1.209 275 Y HN 0.220 nan 8.280 nan 0.000 0.543 276 C N 3.595 122.803 119.300 -0.154 0.000 2.648 276 C HA 0.251 4.725 4.460 0.023 0.000 0.415 276 C C -1.531 173.500 174.990 0.069 0.000 1.366 276 C CA -1.749 57.282 59.018 0.021 0.000 1.756 276 C CB -0.293 27.541 27.740 0.157 0.000 2.549 276 C HN 0.372 nan 8.230 nan 0.000 0.597 280 V N 1.491 121.491 119.914 0.143 0.000 2.535 280 V HA 0.094 4.228 4.120 0.023 0.000 0.246 280 V C 2.562 178.744 176.094 0.147 0.000 1.045 280 V CA 1.705 64.075 62.300 0.117 0.000 1.058 280 V CB -0.514 31.381 31.823 0.119 0.000 0.689 280 V HN 0.169 nan 8.190 nan 0.000 0.461 281 R N 0.753 121.419 120.500 0.276 0.000 2.096 281 R HA -0.221 4.133 4.340 0.023 0.000 0.240 281 R C 2.257 178.842 176.300 0.475 0.000 1.139 281 R CA 1.953 58.337 56.100 0.473 0.000 0.952 281 R CB -0.455 30.067 30.300 0.370 0.000 0.854 281 R HN 0.494 nan 8.270 nan 0.000 0.436 282 A N 0.136 123.139 122.820 0.305 0.000 1.969 282 A HA -0.013 4.320 4.320 0.023 0.000 0.218 282 A C 2.242 179.943 177.584 0.195 0.000 1.169 282 A CA 1.436 53.625 52.037 0.254 0.000 0.635 282 A CB -0.510 18.588 19.000 0.163 0.000 0.810 282 A HN 0.535 nan 8.150 nan 0.000 0.445 283 A N -0.665 122.220 122.820 0.110 0.000 1.968 283 A HA 0.113 4.447 4.320 0.023 0.000 0.217 283 A C 2.152 179.675 177.584 -0.103 0.000 1.169 283 A CA 1.510 53.552 52.037 0.008 0.000 0.638 283 A CB -0.619 18.368 19.000 -0.021 0.000 0.812 283 A HN 0.319 nan 8.150 nan 0.000 0.446 284 V N -2.331 117.494 119.914 -0.149 0.000 2.379 284 V HA -0.241 3.893 4.120 0.023 0.000 0.245 284 V C 2.183 178.173 176.094 -0.174 0.000 1.044 284 V CA 1.522 63.630 62.300 -0.321 0.000 1.036 284 V CB -0.959 30.561 31.823 -0.506 0.000 0.664 284 V HN 0.791 nan 8.190 nan 0.000 0.453 285 W N 0.009 121.328 121.300 0.031 0.000 2.374 285 W HA -0.108 4.562 4.660 0.016 0.000 0.288 285 W C 2.598 179.106 176.519 -0.018 0.000 1.218 285 W CA 1.231 58.596 57.345 0.034 0.000 1.245 285 W CB 0.052 29.563 29.460 0.085 0.000 1.126 285 W HN 0.152 nan 8.180 nan 0.000 0.545 286 E N 0.491 120.807 120.200 0.193 0.000 2.152 286 E HA -0.062 4.302 4.350 0.023 0.000 0.192 286 E C 1.005 177.629 176.600 0.041 0.000 0.983 286 E CA 0.643 57.109 56.400 0.110 0.000 0.818 286 E CB 0.030 29.778 29.700 0.081 0.000 0.758 286 E HN 0.234 nan 8.360 nan 0.000 0.467 290 S N 2.879 118.604 115.700 0.042 0.000 3.169 290 S HA 0.219 4.703 4.470 0.023 0.000 0.174 290 S C 1.446 176.062 174.600 0.026 0.000 0.696 290 S CA 0.689 58.910 58.200 0.035 0.000 0.819 290 S CB -0.632 62.586 63.200 0.030 0.000 0.867 290 S HN 0.385 nan 8.310 nan 0.000 0.680 291 D N 1.513 121.922 120.400 0.015 0.000 2.249 291 D HA 0.046 4.700 4.640 0.023 0.000 0.205 291 D C 1.619 177.926 176.300 0.011 0.000 0.962 291 D CA 0.591 54.599 54.000 0.014 0.000 0.860 291 D CB -0.380 40.428 40.800 0.015 0.000 0.955 291 D HN 0.462 nan 8.370 nan 0.000 0.505 292 L N -0.318 120.900 121.223 -0.009 0.000 2.628 292 L HA 0.176 4.530 4.340 0.023 0.000 0.229 292 L C 1.007 177.871 176.870 -0.011 0.000 1.137 292 L CA -0.297 54.528 54.840 -0.026 0.000 0.909 292 L CB 0.076 42.083 42.059 -0.086 0.000 1.137 292 L HN -0.146 nan 8.230 nan 0.000 0.470 293 K N 3.188 123.607 120.400 0.032 0.000 2.310 293 K HA 0.231 4.564 4.320 0.023 0.000 0.290 293 K C -2.284 174.377 176.600 0.103 0.000 1.077 293 K CA -1.730 54.627 56.287 0.116 0.000 0.922 293 K CB 0.912 33.488 32.500 0.126 0.000 1.057 293 K HN -0.141 nan 8.250 nan 0.000 0.479 294 P HA 0.127 nan 4.420 nan 0.000 0.277 294 P C -0.620 176.709 177.300 0.048 0.000 1.240 294 P CA -0.231 62.911 63.100 0.069 0.000 0.798 294 P CB 0.937 32.677 31.700 0.066 0.000 0.979 295 D N 0.622 121.038 120.400 0.026 0.000 2.224 295 D HA -0.113 4.541 4.640 0.023 0.000 0.205 295 D C 1.835 178.137 176.300 0.004 0.000 0.965 295 D CA 1.512 55.521 54.000 0.015 0.000 0.852 295 D CB -0.069 40.737 40.800 0.010 0.000 0.947 295 D HN 0.399 nan 8.370 nan 0.000 0.494 296 Q N 0.095 119.893 119.800 -0.003 0.000 1.994 296 Q HA 0.080 4.434 4.340 0.023 0.000 0.198 296 Q C 1.839 177.825 176.000 -0.023 0.000 0.976 296 Q CA 0.345 56.138 55.803 -0.016 0.000 0.828 296 Q CB -0.010 28.709 28.738 -0.033 0.000 0.894 296 Q HN 0.155 nan 8.270 nan 0.000 0.432 297 L N -1.124 120.082 121.223 -0.028 0.000 3.431 297 L HA -0.439 3.915 4.340 0.023 0.000 0.056 297 L C 1.442 178.258 176.870 -0.090 0.000 4.413 297 L CA 1.922 56.716 54.840 -0.077 0.000 0.544 297 L CB -1.006 41.002 42.059 -0.086 0.000 3.531 297 L HN 0.331 nan 8.230 nan 0.000 0.663 298 L N -0.542 120.643 121.223 -0.063 0.000 2.551 298 L HA -0.125 4.229 4.340 0.023 0.000 0.228 298 L C 2.025 178.894 176.870 -0.002 0.000 1.153 298 L CA 1.293 56.108 54.840 -0.041 0.000 0.851 298 L CB -0.470 41.572 42.059 -0.029 0.000 0.959 298 L HN 0.453 nan 8.230 nan 0.000 0.451 299 T N -0.138 114.419 114.554 0.005 0.000 2.995 299 T HA -0.027 4.336 4.350 0.023 0.000 0.269 299 T C 1.823 176.590 174.700 0.111 0.000 1.091 299 T CA 0.943 63.071 62.100 0.047 0.000 1.128 299 T CB -0.089 68.785 68.868 0.009 0.000 0.891 299 T HN 0.280 nan 8.240 nan 0.000 0.492 300 I N 1.068 121.678 120.570 0.066 0.000 2.676 300 I HA -0.010 4.174 4.170 0.023 0.000 0.259 300 I C 0.483 176.659 176.117 0.099 0.000 1.194 300 I CA 0.205 61.573 61.300 0.114 0.000 1.473 300 I CB -0.403 37.623 38.000 0.043 0.000 1.096 300 I HN 0.002 nan 8.210 nan 0.000 0.443 301 V N 2.985 122.930 119.914 0.052 0.000 2.485 301 V HA -0.112 4.022 4.120 0.023 0.000 0.287 301 V C 1.302 177.421 176.094 0.043 0.000 1.022 301 V CA 0.507 62.830 62.300 0.037 0.000 1.067 301 V CB 0.643 32.478 31.823 0.020 0.000 0.967 301 V HN 0.322 nan 8.190 nan 0.000 0.479 302 D N 4.900 125.317 120.400 0.029 0.000 2.107 302 D HA 0.005 4.659 4.640 0.023 0.000 0.204 302 D C 0.845 177.150 176.300 0.008 0.000 0.978 302 D CA 0.925 54.928 54.000 0.005 0.000 0.852 302 D CB 0.569 41.364 40.800 -0.009 0.000 1.008 302 D HN 0.748 nan 8.370 nan 0.000 0.458 303 R N -0.070 120.440 120.500 0.017 0.000 2.629 303 R HA 0.395 4.749 4.340 0.023 0.000 0.266 303 R C -1.265 175.053 176.300 0.029 0.000 1.051 303 R CA -0.763 55.349 56.100 0.019 0.000 0.895 303 R CB 0.881 31.186 30.300 0.009 0.000 1.246 303 R HN -0.222 nan 8.270 nan 0.000 0.459 304 E N 1.738 121.958 120.200 0.033 0.000 2.257 304 E HA 0.242 4.605 4.350 0.023 0.000 0.278 304 E C -0.730 175.881 176.600 0.018 0.000 1.049 304 E CA -0.399 56.025 56.400 0.040 0.000 0.876 304 E CB 1.731 31.459 29.700 0.046 0.000 1.035 304 E HN 0.223 nan 8.360 nan 0.000 0.419 305 V N 3.422 123.344 119.914 0.014 0.000 2.540 305 V HA 0.171 4.305 4.120 0.023 0.000 0.302 305 V C 0.192 176.277 176.094 -0.016 0.000 1.035 305 V CA -0.653 61.648 62.300 0.002 0.000 0.873 305 V CB 1.894 33.723 31.823 0.010 0.000 0.992 305 V HN 0.789 nan 8.190 nan 0.000 0.428 306 S N 5.051 120.739 115.700 -0.020 0.000 2.645 306 S HA 0.334 4.818 4.470 0.023 0.000 0.266 306 S C 1.103 175.694 174.600 -0.016 0.000 1.258 306 S CA -0.560 57.622 58.200 -0.030 0.000 0.990 306 S CB 0.913 64.098 63.200 -0.025 0.000 0.967 306 S HN 0.622 nan 8.310 nan 0.000 0.556 307 L N 0.399 121.612 121.223 -0.016 0.000 2.191 307 L HA -0.074 4.279 4.340 0.023 0.000 0.212 307 L C 2.049 178.929 176.870 0.017 0.000 1.103 307 L CA 1.916 56.758 54.840 0.003 0.000 0.769 307 L CB -1.126 40.939 42.059 0.010 0.000 0.908 307 L HN 0.755 nan 8.230 nan 0.000 0.438 308 E N 0.091 120.299 120.200 0.014 0.000 2.216 308 E HA -0.153 4.211 4.350 0.023 0.000 0.192 308 E C 1.484 178.095 176.600 0.018 0.000 0.988 308 E CA 0.660 57.073 56.400 0.021 0.000 0.834 308 E CB 0.062 29.772 29.700 0.017 0.000 0.772 308 E HN 0.651 nan 8.360 nan 0.000 0.479 309 E N 0.162 120.368 120.200 0.010 0.000 2.465 309 E HA 0.044 4.408 4.350 0.023 0.000 0.191 309 E C 1.257 177.861 176.600 0.007 0.000 1.053 309 E CA 0.049 56.453 56.400 0.008 0.000 0.869 309 E CB 0.268 29.971 29.700 0.003 0.000 0.977 309 E HN 0.065 nan 8.360 nan 0.000 0.483 310 T N 1.261 115.821 114.554 0.009 0.000 2.737 310 T HA -0.079 4.285 4.350 0.023 0.000 0.265 310 T C -0.923 173.777 174.700 0.001 0.000 1.038 310 T CA 0.788 62.892 62.100 0.008 0.000 1.144 310 T CB -0.997 67.879 68.868 0.013 0.000 0.866 310 T HN 0.134 nan 8.240 nan 0.000 0.434 311 P HA -0.052 nan 4.420 nan 0.000 0.216 311 P C 1.673 178.961 177.300 -0.020 0.000 1.150 311 P CA 1.124 64.214 63.100 -0.016 0.000 0.843 311 P CB -0.439 31.254 31.700 -0.011 0.000 0.787 312 G N -0.237 108.558 108.800 -0.009 0.000 2.408 312 G HA2 -0.122 3.851 3.960 0.023 0.000 0.215 312 G HA3 -0.122 3.851 3.960 0.023 0.000 0.215 312 G C 1.582 176.475 174.900 -0.011 0.000 1.156 312 G CA 0.705 45.799 45.100 -0.009 0.000 0.793 312 G HN 0.322 nan 8.290 nan 0.000 0.535 313 A N 0.266 123.082 122.820 -0.008 0.000 2.066 313 A HA 0.283 4.617 4.320 0.023 0.000 0.218 313 A C 2.297 179.873 177.584 -0.013 0.000 1.157 313 A CA 0.575 52.608 52.037 -0.006 0.000 0.670 313 A CB -0.221 18.780 19.000 0.002 0.000 0.804 313 A HN 0.341 nan 8.150 nan 0.000 0.453 314 L N -0.784 120.427 121.223 -0.021 0.000 2.156 314 L HA -0.110 4.244 4.340 0.023 0.000 0.208 314 L C 2.523 179.362 176.870 -0.053 0.000 1.095 314 L CA 1.587 56.405 54.840 -0.036 0.000 0.770 314 L CB -0.253 41.784 42.059 -0.036 0.000 0.914 314 L HN 0.400 nan 8.230 nan 0.000 0.439 315 K N 0.015 120.389 120.400 -0.042 0.000 2.167 315 K HA -0.152 4.182 4.320 0.023 0.000 0.203 315 K C 1.432 178.012 176.600 -0.033 0.000 1.052 315 K CA 1.248 57.510 56.287 -0.042 0.000 0.956 315 K CB 0.142 32.622 32.500 -0.033 0.000 0.735 315 K HN 0.178 nan 8.250 nan 0.000 0.451 316 D N 0.872 121.259 120.400 -0.022 0.000 2.144 316 D HA -0.138 4.516 4.640 0.023 0.000 0.200 316 D C 1.683 177.982 176.300 -0.001 0.000 0.978 316 D CA 0.784 54.778 54.000 -0.010 0.000 0.833 316 D CB 0.060 40.857 40.800 -0.006 0.000 0.961 316 D HN 0.241 nan 8.370 nan 0.000 0.470 317 I N -0.040 120.524 120.570 -0.009 0.000 2.617 317 I HA -0.118 4.066 4.170 0.023 0.000 0.256 317 I C 1.768 177.880 176.117 -0.008 0.000 1.167 317 I CA 0.500 61.809 61.300 0.016 0.000 1.469 317 I CB 0.242 38.250 38.000 0.014 0.000 1.098 317 I HN -0.040 nan 8.210 nan 0.000 0.436 318 L N -0.075 121.093 121.223 -0.092 0.000 2.072 318 L HA -0.176 4.178 4.340 0.023 0.000 0.205 318 L C 2.114 178.986 176.870 0.004 0.000 1.079 318 L CA 0.909 55.671 54.840 -0.130 0.000 0.752 318 L CB -0.461 41.514 42.059 -0.139 0.000 0.906 318 L HN 0.264 nan 8.230 nan 0.000 0.436 319 Q N -0.181 119.624 119.800 0.009 0.000 1.944 319 Q HA -0.001 4.353 4.340 0.023 0.000 0.734 319 Q C 0.640 176.671 176.000 0.053 0.000 0.975 319 Q CA 1.097 56.917 55.803 0.028 0.000 0.728 319 Q CB 0.049 28.793 28.738 0.010 0.000 3.333 319 Q HN 0.090 nan 8.270 nan 0.000 0.236 320 N N -1.395 117.325 118.700 0.032 0.000 2.498 320 N HA 0.179 4.932 4.740 0.023 0.000 0.272 320 N C -0.811 174.702 175.510 0.006 0.000 1.534 320 N CA 0.053 53.121 53.050 0.030 0.000 0.873 320 N CB 0.382 38.885 38.487 0.026 0.000 1.415 320 N HN 0.159 nan 8.380 nan 0.000 0.496 321 R N -0.393 120.108 120.500 0.003 0.000 2.297 321 R HA 0.329 4.683 4.340 0.023 0.000 0.197 321 R C -0.110 176.177 176.300 -0.022 0.000 0.943 321 R CA 0.539 56.632 56.100 -0.011 0.000 1.038 321 R CB 0.536 30.831 30.300 -0.009 0.000 0.957 321 R HN 0.236 nan 8.270 nan 0.000 0.484 322 I N 0.733 121.295 120.570 -0.014 0.000 2.330 322 I HA 0.093 4.276 4.170 0.023 0.000 0.289 322 I C 1.136 177.223 176.117 -0.050 0.000 1.001 322 I CA -0.201 61.084 61.300 -0.025 0.000 1.193 322 I CB 1.908 39.910 38.000 0.004 0.000 1.345 322 I HN -0.016 nan 8.210 nan 0.000 0.461 323 Q N 4.097 123.825 119.800 -0.120 0.000 2.297 323 Q HA 0.113 4.467 4.340 0.023 0.000 0.203 323 Q C 1.191 177.073 176.000 -0.197 0.000 0.931 323 Q CA 0.816 56.483 55.803 -0.226 0.000 0.885 323 Q CB 0.502 28.981 28.738 -0.432 0.000 0.991 323 Q HN 0.947 nan 8.270 nan 0.000 0.498 324 G N 0.048 108.781 108.800 -0.111 0.000 3.441 324 G HA2 0.291 4.265 3.960 0.023 0.000 0.195 324 G HA3 0.291 4.265 3.960 0.023 0.000 0.195 324 G C -0.676 174.260 174.900 0.059 0.000 1.633 324 G CA -0.414 44.714 45.100 0.046 0.000 0.895 324 G HN 0.038 nan 8.290 nan 0.000 0.654 325 R N -0.205 120.330 120.500 0.058 0.000 2.514 325 R HA 0.459 4.812 4.340 0.023 0.000 0.296 325 R C -1.635 174.691 176.300 0.044 0.000 1.012 325 R CA -0.356 55.776 56.100 0.054 0.000 0.897 325 R CB 1.787 32.122 30.300 0.060 0.000 1.184 325 R HN 0.225 nan 8.270 nan 0.000 0.440 326 V N 6.627 126.567 119.914 0.043 0.000 2.432 326 V HA 0.326 4.460 4.120 0.023 0.000 0.271 326 V C 0.706 176.832 176.094 0.054 0.000 1.046 326 V CA -0.425 61.900 62.300 0.041 0.000 0.945 326 V CB 0.997 32.838 31.823 0.030 0.000 0.992 326 V HN 0.571 nan 8.190 nan 0.000 0.471 327 I N 3.472 124.082 120.570 0.066 0.000 2.525 327 I HA 0.722 4.906 4.170 0.023 0.000 0.301 327 I C -0.536 175.634 176.117 0.089 0.000 0.992 327 I CA -0.813 60.546 61.300 0.099 0.000 1.162 327 I CB 1.904 39.988 38.000 0.140 0.000 1.332 327 I HN 0.196 nan 8.210 nan 0.000 0.458 328 V N 4.968 124.934 119.914 0.086 0.000 2.347 328 V HA 0.322 4.455 4.120 0.023 0.000 0.280 328 V C 0.205 176.271 176.094 -0.046 0.000 1.021 328 V CA -0.610 61.703 62.300 0.023 0.000 0.847 328 V CB 1.025 32.856 31.823 0.014 0.000 0.990 328 V HN 0.712 nan 8.190 nan 0.000 0.444 329 K N 5.085 125.396 120.400 -0.148 0.000 2.234 329 K HA 0.663 4.996 4.320 0.023 0.000 0.282 329 K C -1.024 175.412 176.600 -0.273 0.000 1.039 329 K CA -0.369 55.679 56.287 -0.399 0.000 0.928 329 K CB 0.817 33.088 32.500 -0.382 0.000 1.039 329 K HN 0.559 nan 8.250 nan 0.000 0.470 330 L N 0.000 121.033 121.223 -0.317 0.000 2.949 330 L HA 0.000 4.354 4.340 0.023 0.000 0.249 330 L CA 0.000 54.727 54.840 -0.188 0.000 0.813 330 L CB 0.000 41.969 42.059 -0.151 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502