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 1b43_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVPIGEIIPR KEIELENLYG KKIAIDALNA IYQFLSTIRQ KDGTPLMDSK DATA SEQUENCE GRITSHLSGL FYRTINLMEA GIKPVYVFDG EPPEFKKKEL EKRREAREEA DATA SEQUENCE EEKWREALEK GEIEEARKYA QRATRVNEML IEDAKKLLEL MGIPIVQAPS DATA SEQUENCE EGEAQAAYMA AKGSVYASAS QDYDSLLFGA PRLVRNLTIT GKRKLPGKNV DATA SEQUENCE YVEIKPELII LEEVLKELKL TREKLIELAI LVGTDYNPGG IKGIGLKKAL DATA SEQUENCE EIVRHSKDPL AKFQKQSDVD LYAIKEFFLN PPVTDNYNLV WRDPDEEGIL DATA SEQUENCE KFLCDEHDFS EERVKNGLER LKKAIKSGKQ STLESWFKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 V N 3.664 123.604 119.914 0.043 0.000 2.445 2 V HA 0.318 4.438 4.120 0.001 0.000 0.283 2 V C -1.876 174.211 176.094 -0.012 0.000 1.014 2 V CA -1.401 60.898 62.300 -0.001 0.000 0.852 2 V CB 2.370 34.176 31.823 -0.028 0.000 1.021 2 V HN 0.527 nan 8.190 nan 0.000 0.435 3 P HA 0.004 nan 4.420 nan 0.000 0.242 3 P C 1.349 178.573 177.300 -0.127 0.000 1.198 3 P CA 0.530 63.595 63.100 -0.058 0.000 0.756 3 P CB -0.080 31.589 31.700 -0.052 0.000 0.911 4 I N -5.246 115.207 120.570 -0.196 0.000 3.456 4 I HA 0.091 4.262 4.170 0.001 0.000 0.291 4 I C 1.813 177.658 176.117 -0.454 0.000 1.307 4 I CA 0.421 61.554 61.300 -0.278 0.000 1.333 4 I CB -1.036 36.803 38.000 -0.270 0.000 1.032 4 I HN -0.147 nan 8.210 nan 0.000 0.506 5 G N 1.781 110.257 108.800 -0.540 0.000 2.503 5 G HA2 -0.252 3.708 3.960 0.001 0.000 0.221 5 G HA3 -0.252 3.708 3.960 0.001 0.000 0.221 5 G C 1.428 176.128 174.900 -0.335 0.000 1.131 5 G CA 0.707 45.405 45.100 -0.670 0.000 0.756 5 G HN 0.450 nan 8.290 nan 0.000 0.572 6 E N -0.328 119.751 120.200 -0.202 0.000 2.478 6 E HA 0.058 4.408 4.350 0.001 0.000 0.198 6 E C 1.895 178.423 176.600 -0.121 0.000 1.046 6 E CA 0.119 56.446 56.400 -0.122 0.000 0.870 6 E CB 0.215 29.865 29.700 -0.084 0.000 0.818 6 E HN 0.612 nan 8.360 nan 0.000 0.527 7 I N 0.125 120.596 120.570 -0.166 0.000 4.082 7 I HA 0.147 4.318 4.170 0.001 0.000 0.337 7 I C -0.192 175.845 176.117 -0.134 0.000 1.352 7 I CA -0.002 61.219 61.300 -0.132 0.000 1.097 7 I CB 0.582 38.504 38.000 -0.130 0.000 1.048 7 I HN -0.180 nan 8.210 nan 0.000 0.393 8 I N 5.022 125.488 120.570 -0.173 0.000 2.307 8 I HA 0.299 4.469 4.170 0.001 0.000 0.289 8 I C -2.051 174.040 176.117 -0.044 0.000 1.021 8 I CA -1.874 59.353 61.300 -0.122 0.000 1.224 8 I CB 1.050 38.938 38.000 -0.186 0.000 1.376 8 I HN -0.010 nan 8.210 nan 0.000 0.470 9 P HA 0.223 nan 4.420 nan 0.000 0.272 9 P C -1.042 176.272 177.300 0.023 0.000 1.230 9 P CA -0.260 62.839 63.100 -0.001 0.000 0.788 9 P CB 0.875 32.571 31.700 -0.007 0.000 0.949 10 R N -0.728 119.789 120.500 0.028 0.000 2.716 10 R HA 0.551 4.891 4.340 0.001 0.000 0.271 10 R C -1.197 175.121 176.300 0.031 0.000 1.028 10 R CA -1.130 54.993 56.100 0.038 0.000 0.883 10 R CB 1.367 31.702 30.300 0.057 0.000 1.250 10 R HN 0.257 nan 8.270 nan 0.000 0.465 11 K N 1.166 121.586 120.400 0.033 0.000 2.164 11 K HA 0.263 4.584 4.320 0.001 0.000 0.258 11 K C -0.961 175.660 176.600 0.034 0.000 0.951 11 K CA -0.859 55.447 56.287 0.031 0.000 0.844 11 K CB 1.790 34.311 32.500 0.035 0.000 1.099 11 K HN 0.455 nan 8.250 nan 0.000 0.435 12 E N 2.603 122.820 120.200 0.029 0.000 2.259 12 E HA 0.224 4.574 4.350 0.001 0.000 0.281 12 E C -0.317 176.301 176.600 0.029 0.000 1.037 12 E CA -0.097 56.320 56.400 0.028 0.000 0.854 12 E CB 0.361 30.075 29.700 0.023 0.000 1.051 12 E HN 0.412 nan 8.360 nan 0.000 0.409 13 I N -1.593 118.996 120.570 0.032 0.000 3.174 13 I HA 0.609 4.780 4.170 0.001 0.000 0.313 13 I C -0.376 175.758 176.117 0.029 0.000 1.155 13 I CA -1.172 60.148 61.300 0.032 0.000 0.977 13 I CB 2.124 40.151 38.000 0.045 0.000 1.248 13 I HN 0.083 nan 8.210 nan 0.000 0.453 14 E N 1.468 121.683 120.200 0.025 0.000 2.264 14 E HA 0.444 4.795 4.350 0.001 0.000 0.260 14 E C 0.598 177.214 176.600 0.027 0.000 0.961 14 E CA -0.785 55.630 56.400 0.024 0.000 0.834 14 E CB 2.237 31.948 29.700 0.017 0.000 1.230 14 E HN 0.702 nan 8.360 nan 0.000 0.412 15 L N 0.718 121.958 121.223 0.028 0.000 2.127 15 L HA -0.222 4.119 4.340 0.001 0.000 0.211 15 L C 1.836 178.729 176.870 0.038 0.000 1.089 15 L CA 1.290 56.148 54.840 0.029 0.000 0.757 15 L CB -0.238 41.838 42.059 0.029 0.000 0.899 15 L HN 0.494 nan 8.230 nan 0.000 0.434 16 E N 0.348 120.574 120.200 0.044 0.000 2.160 16 E HA -0.217 4.134 4.350 0.001 0.000 0.195 16 E C 1.697 178.328 176.600 0.052 0.000 0.991 16 E CA 1.343 57.779 56.400 0.061 0.000 0.810 16 E CB -0.280 29.431 29.700 0.019 0.000 0.742 16 E HN 0.532 nan 8.360 nan 0.000 0.466 17 N N -0.363 118.350 118.700 0.022 0.000 2.520 17 N HA -0.047 4.693 4.740 0.001 0.000 0.185 17 N C 0.556 176.043 175.510 -0.038 0.000 1.068 17 N CA 0.500 53.550 53.050 0.000 0.000 0.911 17 N CB 0.153 38.647 38.487 0.011 0.000 0.961 17 N HN 0.123 nan 8.380 nan 0.000 0.446 18 L N -0.424 120.783 121.223 -0.028 0.000 2.818 18 L HA 0.211 4.552 4.340 0.001 0.000 0.243 18 L C -0.212 176.591 176.870 -0.112 0.000 1.185 18 L CA -0.536 54.242 54.840 -0.105 0.000 0.988 18 L CB -0.258 41.773 42.059 -0.046 0.000 1.292 18 L HN 0.204 nan 8.230 nan 0.000 0.519 19 Y N 1.500 121.714 120.300 -0.144 0.000 2.717 19 Y HA 0.223 4.773 4.550 0.001 0.000 0.330 19 Y C 1.502 177.303 175.900 -0.165 0.000 1.217 19 Y CA 1.077 59.097 58.100 -0.133 0.000 1.506 19 Y CB 0.680 39.077 38.460 -0.106 0.000 1.268 19 Y HN 0.300 nan 8.280 nan 0.000 0.561 20 G N 3.707 112.116 108.800 -0.651 0.000 2.189 20 G HA2 -0.266 3.694 3.960 0.001 0.000 0.267 20 G HA3 -0.266 3.694 3.960 0.001 0.000 0.267 20 G C 0.090 174.817 174.900 -0.288 0.000 0.975 20 G CA 0.216 45.071 45.100 -0.409 0.000 0.644 20 G HN 0.475 nan 8.290 nan 0.000 0.537 21 K N 0.527 120.757 120.400 -0.284 0.000 2.118 21 K HA 0.478 4.798 4.320 0.001 0.000 0.267 21 K C 0.361 176.869 176.600 -0.153 0.000 0.991 21 K CA -0.409 55.746 56.287 -0.220 0.000 0.916 21 K CB 1.254 33.576 32.500 -0.296 0.000 1.041 21 K HN 0.266 nan 8.250 nan 0.000 0.455 22 K N 2.268 122.643 120.400 -0.042 0.000 2.211 22 K HA 0.393 4.713 4.320 0.001 0.000 0.275 22 K C -0.286 176.363 176.600 0.081 0.000 1.024 22 K CA -0.535 55.767 56.287 0.025 0.000 0.887 22 K CB 0.841 33.419 32.500 0.130 0.000 1.084 22 K HN 0.315 nan 8.250 nan 0.000 0.463 23 I N 2.326 122.931 120.570 0.060 0.000 2.436 23 I HA 0.256 4.426 4.170 0.001 0.000 0.289 23 I C -0.072 176.032 176.117 -0.022 0.000 1.010 23 I CA -0.912 60.405 61.300 0.028 0.000 1.098 23 I CB 1.544 39.544 38.000 -0.000 0.000 1.266 23 I HN 0.607 nan 8.210 nan 0.000 0.434 24 A N 8.062 130.855 122.820 -0.046 0.000 2.506 24 A HA 0.589 4.910 4.320 0.001 0.000 0.320 24 A C 0.023 177.527 177.584 -0.133 0.000 1.424 24 A CA -0.330 51.650 52.037 -0.094 0.000 1.044 24 A CB -0.424 18.524 19.000 -0.088 0.000 1.140 24 A HN 0.632 nan 8.150 nan 0.000 0.538 25 I N 2.021 122.448 120.570 -0.237 0.000 2.352 25 I HA 0.052 4.223 4.170 0.001 0.000 0.290 25 I C 0.238 176.241 176.117 -0.191 0.000 1.036 25 I CA -0.320 60.817 61.300 -0.270 0.000 1.336 25 I CB 1.093 38.763 38.000 -0.550 0.000 1.407 25 I HN 0.662 nan 8.210 nan 0.000 0.497 26 D N 5.424 125.757 120.400 -0.112 0.000 2.363 26 D HA 0.171 4.811 4.640 0.001 0.000 0.263 26 D C 1.156 177.410 176.300 -0.077 0.000 1.258 26 D CA 0.154 54.105 54.000 -0.080 0.000 0.907 26 D CB 1.206 41.983 40.800 -0.038 0.000 1.107 26 D HN 0.657 nan 8.370 nan 0.000 0.495 27 A N 3.944 126.669 122.820 -0.158 0.000 1.917 27 A HA -0.199 4.122 4.320 0.001 0.000 0.219 27 A C 1.902 179.433 177.584 -0.088 0.000 1.182 27 A CA 1.013 52.922 52.037 -0.214 0.000 0.633 27 A CB -0.610 17.743 19.000 -1.078 0.000 0.819 27 A HN 0.671 nan 8.150 nan 0.000 0.448 28 L N 0.550 121.747 121.223 -0.044 0.000 2.046 28 L HA -0.163 4.178 4.340 0.001 0.000 0.208 28 L C 2.238 179.167 176.870 0.099 0.000 1.077 28 L CA 2.225 57.112 54.840 0.078 0.000 0.747 28 L CB -0.675 41.422 42.059 0.064 0.000 0.896 28 L HN 0.563 nan 8.230 nan 0.000 0.432 29 N N -0.478 118.231 118.700 0.014 0.000 2.120 29 N HA -0.185 4.556 4.740 0.001 0.000 0.188 29 N C 1.747 177.224 175.510 -0.055 0.000 1.024 29 N CA 1.363 54.409 53.050 -0.006 0.000 0.852 29 N CB 0.118 38.581 38.487 -0.041 0.000 1.003 29 N HN 0.455 nan 8.380 nan 0.000 0.424 30 A N 1.486 124.229 122.820 -0.128 0.000 1.877 30 A HA -0.059 4.262 4.320 0.001 0.000 0.216 30 A C 2.360 179.561 177.584 -0.639 0.000 1.186 30 A CA 0.815 52.609 52.037 -0.405 0.000 0.620 30 A CB -0.662 18.229 19.000 -0.183 0.000 0.822 30 A HN 0.332 nan 8.150 nan 0.000 0.443 31 I N -1.982 118.507 120.570 -0.135 0.000 2.208 31 I HA -0.292 3.878 4.170 0.001 0.000 0.245 31 I C 2.294 178.442 176.117 0.053 0.000 1.097 31 I CA 1.493 62.855 61.300 0.102 0.000 1.363 31 I CB -0.288 37.845 38.000 0.222 0.000 1.051 31 I HN 0.406 nan 8.210 nan 0.000 0.413 32 Y N 0.465 120.749 120.300 -0.027 0.000 2.395 32 Y HA -0.158 4.393 4.550 0.001 0.000 0.293 32 Y C 2.640 178.529 175.900 -0.017 0.000 1.123 32 Y CA 0.803 58.912 58.100 0.016 0.000 1.227 32 Y CB -0.177 38.299 38.460 0.027 0.000 1.012 32 Y HN 0.164 nan 8.280 nan 0.000 0.552 33 Q N -0.967 118.816 119.800 -0.029 0.000 2.119 33 Q HA -0.123 4.218 4.340 0.001 0.000 0.201 33 Q C 1.996 178.032 176.000 0.059 0.000 0.972 33 Q CA 1.206 56.977 55.803 -0.053 0.000 0.847 33 Q CB -0.599 28.026 28.738 -0.188 0.000 0.903 33 Q HN 0.438 nan 8.270 nan 0.000 0.433 34 F N 0.518 120.520 119.950 0.087 0.000 2.146 34 F HA -0.080 4.448 4.527 0.001 0.000 0.298 34 F C 2.252 178.073 175.800 0.034 0.000 1.096 34 F CA 0.480 58.524 58.000 0.073 0.000 1.275 34 F CB -0.975 38.086 39.000 0.103 0.000 1.008 34 F HN 0.002 nan 8.300 nan 0.000 0.480 35 L N -1.253 120.067 121.223 0.161 0.000 2.201 35 L HA -0.150 4.190 4.340 0.001 0.000 0.212 35 L C 2.504 179.385 176.870 0.020 0.000 1.105 35 L CA 1.328 56.182 54.840 0.024 0.000 0.775 35 L CB -0.601 41.352 42.059 -0.176 0.000 0.913 35 L HN 0.155 nan 8.230 nan 0.000 0.440 36 S N -1.099 114.632 115.700 0.052 0.000 2.458 36 S HA -0.094 4.377 4.470 0.001 0.000 0.223 36 S C 1.919 176.552 174.600 0.055 0.000 1.019 36 S CA 1.332 59.562 58.200 0.050 0.000 0.937 36 S CB -0.013 63.229 63.200 0.069 0.000 0.788 36 S HN 0.589 nan 8.310 nan 0.000 0.511 37 T N -1.376 113.232 114.554 0.090 0.000 2.978 37 T HA 0.417 4.768 4.350 0.001 0.000 0.248 37 T C 0.606 175.353 174.700 0.078 0.000 1.018 37 T CA -0.191 61.961 62.100 0.086 0.000 1.026 37 T CB -0.275 68.660 68.868 0.112 0.000 1.032 37 T HN 0.282 nan 8.240 nan 0.000 0.485 38 I N 2.902 123.531 120.570 0.098 0.000 2.282 38 I HA 0.453 4.624 4.170 0.001 0.000 0.290 38 I C 0.240 176.368 176.117 0.020 0.000 1.090 38 I CA -0.641 60.691 61.300 0.054 0.000 1.231 38 I CB 0.211 38.244 38.000 0.056 0.000 1.434 38 I HN 0.146 nan 8.210 nan 0.000 0.487 39 R N 3.800 124.299 120.500 -0.001 0.000 3.003 39 R HA 0.546 4.887 4.340 0.001 0.000 0.251 39 R C -0.867 175.415 176.300 -0.030 0.000 1.265 39 R CA -1.069 55.021 56.100 -0.016 0.000 1.026 39 R CB 1.161 31.453 30.300 -0.014 0.000 1.307 39 R HN 0.384 nan 8.270 nan 0.000 0.475 40 Q N 1.225 121.006 119.800 -0.032 0.000 2.260 40 Q HA 0.099 4.439 4.340 0.001 0.000 0.242 40 Q C 0.751 176.734 176.000 -0.028 0.000 0.932 40 Q CA -0.285 55.497 55.803 -0.035 0.000 0.891 40 Q CB 1.381 30.098 28.738 -0.034 0.000 1.222 40 Q HN 0.555 nan 8.270 nan 0.000 0.453 41 K N 1.296 121.679 120.400 -0.027 0.000 2.127 41 K HA -0.263 4.057 4.320 0.001 0.000 0.208 41 K C 0.764 177.352 176.600 -0.019 0.000 1.047 41 K CA 2.224 58.499 56.287 -0.021 0.000 0.927 41 K CB -0.147 32.342 32.500 -0.018 0.000 0.716 41 K HN 0.733 nan 8.250 nan 0.000 0.450 42 D N -0.848 119.540 120.400 -0.020 0.000 2.363 42 D HA 0.003 4.644 4.640 0.001 0.000 0.226 42 D C 1.123 177.410 176.300 -0.022 0.000 1.020 42 D CA 0.855 54.843 54.000 -0.020 0.000 0.892 42 D CB 0.342 41.131 40.800 -0.019 0.000 0.900 42 D HN 0.578 nan 8.370 nan 0.000 0.531 43 G N 0.822 109.608 108.800 -0.023 0.000 2.176 43 G HA2 -0.256 3.704 3.960 0.001 0.000 0.232 43 G HA3 -0.256 3.704 3.960 0.001 0.000 0.232 43 G C 0.443 175.326 174.900 -0.029 0.000 0.986 43 G CA 0.310 45.395 45.100 -0.024 0.000 0.643 43 G HN 0.595 nan 8.290 nan 0.000 0.522 44 T N 1.298 115.834 114.554 -0.031 0.000 2.869 44 T HA 0.597 4.948 4.350 0.001 0.000 0.295 44 T C -2.009 172.670 174.700 -0.035 0.000 0.987 44 T CA -1.356 60.722 62.100 -0.036 0.000 1.109 44 T CB 2.327 71.175 68.868 -0.033 0.000 0.932 44 T HN 0.222 nan 8.240 nan 0.000 0.518 45 P HA 0.066 nan 4.420 nan 0.000 0.267 45 P C 0.042 177.328 177.300 -0.024 0.000 1.200 45 P CA -0.683 62.397 63.100 -0.033 0.000 0.772 45 P CB 0.525 32.195 31.700 -0.049 0.000 0.855 46 L N 3.565 124.777 121.223 -0.019 0.000 2.525 46 L HA 0.052 4.393 4.340 0.001 0.000 0.278 46 L C 0.579 177.444 176.870 -0.009 0.000 1.218 46 L CA 1.462 56.283 54.840 -0.031 0.000 0.878 46 L CB -0.452 41.578 42.059 -0.048 0.000 1.127 46 L HN 0.439 nan 8.230 nan 0.000 0.492 47 M N 2.224 121.816 119.600 -0.013 0.000 2.948 47 M HA 0.419 4.900 4.480 0.001 0.000 0.278 47 M C -1.277 175.040 176.300 0.029 0.000 1.293 47 M CA -0.902 54.411 55.300 0.021 0.000 0.777 47 M CB 2.029 34.638 32.600 0.016 0.000 1.713 47 M HN 0.671 nan 8.290 nan 0.000 0.444 48 D N -0.992 119.445 120.400 0.061 0.000 2.712 48 D HA 0.395 5.035 4.640 0.001 0.000 0.252 48 D C 0.671 176.990 176.300 0.032 0.000 1.123 48 D CA -0.136 53.902 54.000 0.062 0.000 1.109 48 D CB 0.044 40.915 40.800 0.118 0.000 1.313 48 D HN 0.590 nan 8.370 nan 0.000 0.629 49 S N -0.206 115.505 115.700 0.020 0.000 2.365 49 S HA -0.246 4.224 4.470 0.001 0.000 0.225 49 S C 1.306 175.912 174.600 0.009 0.000 1.039 49 S CA 1.016 59.220 58.200 0.007 0.000 1.033 49 S CB -0.707 62.492 63.200 -0.002 0.000 0.887 49 S HN 0.507 nan 8.310 nan 0.000 0.447 50 K N 1.167 121.574 120.400 0.012 0.000 2.551 50 K HA 0.186 4.507 4.320 0.001 0.000 0.192 50 K C 1.195 177.811 176.600 0.027 0.000 1.027 50 K CA 0.396 56.693 56.287 0.016 0.000 1.059 50 K CB -0.598 31.910 32.500 0.013 0.000 0.831 50 K HN 0.670 nan 8.250 nan 0.000 0.508 51 G N 2.435 111.252 108.800 0.029 0.000 2.160 51 G HA2 -0.321 3.639 3.960 0.001 0.000 0.251 51 G HA3 -0.321 3.639 3.960 0.001 0.000 0.251 51 G C -0.295 174.631 174.900 0.043 0.000 1.008 51 G CA 0.024 45.140 45.100 0.027 0.000 0.724 51 G HN 0.336 nan 8.290 nan 0.000 0.514 52 R N -0.395 120.151 120.500 0.076 0.000 2.390 52 R HA 0.504 4.844 4.340 0.001 0.000 0.291 52 R C 0.938 177.309 176.300 0.119 0.000 1.070 52 R CA -0.642 55.527 56.100 0.114 0.000 1.014 52 R CB 1.003 31.414 30.300 0.186 0.000 1.007 52 R HN 0.319 nan 8.270 nan 0.000 0.466 53 I N 2.438 123.070 120.570 0.104 0.000 2.618 53 I HA -0.075 4.096 4.170 0.001 0.000 0.284 53 I C 1.307 177.537 176.117 0.190 0.000 1.146 53 I CA 0.798 62.160 61.300 0.104 0.000 1.425 53 I CB 0.855 38.885 38.000 0.050 0.000 1.383 53 I HN 0.820 nan 8.210 nan 0.000 0.562 54 T N -1.152 113.480 114.554 0.130 0.000 3.209 54 T HA 0.037 4.387 4.350 0.001 0.000 0.295 54 T C 1.249 175.956 174.700 0.012 0.000 0.977 54 T CA 0.113 62.227 62.100 0.024 0.000 0.922 54 T CB 0.031 68.932 68.868 0.055 0.000 1.152 54 T HN 0.614 nan 8.240 nan 0.000 0.527 55 S N 2.150 117.913 115.700 0.105 0.000 2.419 55 S HA -0.221 4.249 4.470 0.001 0.000 0.233 55 S C 1.843 176.517 174.600 0.122 0.000 1.016 55 S CA 1.422 59.671 58.200 0.082 0.000 0.974 55 S CB -1.013 62.241 63.200 0.090 0.000 0.786 55 S HN 0.969 nan 8.310 nan 0.000 0.492 56 H N 1.144 120.264 119.070 0.083 0.000 2.395 56 H HA 0.228 4.784 4.556 0.001 0.000 0.299 56 H C 1.921 177.298 175.328 0.080 0.000 1.070 56 H CA 0.963 57.109 56.048 0.164 0.000 1.356 56 H CB -0.510 29.340 29.762 0.147 0.000 1.401 56 H HN 0.306 nan 8.280 nan 0.000 0.524 57 L N 0.128 120.995 121.223 -0.594 0.000 2.217 57 L HA -0.086 4.255 4.340 0.001 0.000 0.211 57 L C 2.758 179.572 176.870 -0.094 0.000 1.107 57 L CA 0.913 55.505 54.840 -0.414 0.000 0.783 57 L CB -0.327 41.331 42.059 -0.668 0.000 0.919 57 L HN 0.360 nan 8.230 nan 0.000 0.442 58 S N 0.013 115.756 115.700 0.072 0.000 2.355 58 S HA -0.114 4.357 4.470 0.001 0.000 0.222 58 S C 2.043 176.652 174.600 0.015 0.000 1.031 58 S CA 1.424 59.769 58.200 0.241 0.000 0.993 58 S CB -0.379 62.871 63.200 0.083 0.000 0.859 58 S HN 0.514 nan 8.310 nan 0.000 0.453 59 G N 1.444 109.988 108.800 -0.427 0.000 2.421 59 G HA2 -0.103 3.857 3.960 0.001 0.000 0.216 59 G HA3 -0.103 3.857 3.960 0.001 0.000 0.216 59 G C 1.373 175.781 174.900 -0.820 0.000 1.171 59 G CA 0.749 45.137 45.100 -1.188 0.000 0.775 59 G HN 0.508 nan 8.290 nan 0.000 0.543 60 L N -0.905 120.049 121.223 -0.448 0.000 2.265 60 L HA 0.034 4.375 4.340 0.001 0.000 0.215 60 L C 2.421 179.273 176.870 -0.029 0.000 1.117 60 L CA 0.645 55.431 54.840 -0.089 0.000 0.782 60 L CB -0.252 41.773 42.059 -0.057 0.000 0.914 60 L HN 0.278 nan 8.230 nan 0.000 0.441 61 F N -0.768 119.052 119.950 -0.216 0.000 2.148 61 F HA -0.082 4.445 4.527 0.001 0.000 0.285 61 F C 2.263 177.933 175.800 -0.217 0.000 1.092 61 F CA 0.969 58.810 58.000 -0.264 0.000 1.218 61 F CB -0.404 38.320 39.000 -0.461 0.000 1.059 61 F HN -0.156 nan 8.300 nan 0.000 0.490 62 Y N 0.347 120.639 120.300 -0.013 0.000 2.133 62 Y HA -0.117 4.433 4.550 0.001 0.000 0.287 62 Y C 2.680 178.517 175.900 -0.105 0.000 1.134 62 Y CA 1.758 59.798 58.100 -0.099 0.000 1.133 62 Y CB -1.045 37.431 38.460 0.025 0.000 0.987 62 Y HN -0.021 nan 8.280 nan 0.000 0.502 63 R N 0.225 120.763 120.500 0.064 0.000 2.096 63 R HA -0.110 4.230 4.340 0.001 0.000 0.235 63 R C 2.007 178.377 176.300 0.115 0.000 1.127 63 R CA 2.104 58.261 56.100 0.094 0.000 0.968 63 R CB -1.011 29.368 30.300 0.131 0.000 0.861 63 R HN 0.286 nan 8.270 nan 0.000 0.440 64 T N 0.550 115.165 114.554 0.102 0.000 2.777 64 T HA -0.035 4.316 4.350 0.001 0.000 0.266 64 T C 1.795 176.510 174.700 0.025 0.000 1.040 64 T CA 1.549 63.733 62.100 0.139 0.000 1.141 64 T CB -0.155 68.826 68.868 0.189 0.000 0.868 64 T HN 0.169 nan 8.240 nan 0.000 0.444 65 I N 1.392 121.904 120.570 -0.096 0.000 2.286 65 I HA -0.171 3.999 4.170 0.001 0.000 0.248 65 I C 2.287 178.377 176.117 -0.045 0.000 1.115 65 I CA 1.171 62.395 61.300 -0.126 0.000 1.392 65 I CB -0.506 37.327 38.000 -0.279 0.000 1.065 65 I HN 0.305 nan 8.210 nan 0.000 0.418 66 N N 0.861 119.558 118.700 -0.004 0.000 2.084 66 N HA -0.155 4.585 4.740 0.001 0.000 0.190 66 N C 1.938 177.455 175.510 0.011 0.000 1.030 66 N CA 1.108 54.169 53.050 0.018 0.000 0.849 66 N CB -0.093 38.420 38.487 0.044 0.000 1.012 66 N HN 0.220 nan 8.380 nan 0.000 0.423 67 L N 0.442 121.679 121.223 0.022 0.000 2.042 67 L HA -0.186 4.155 4.340 0.001 0.000 0.210 67 L C 2.313 179.154 176.870 -0.047 0.000 1.076 67 L CA 1.160 56.002 54.840 0.003 0.000 0.749 67 L CB -0.438 41.637 42.059 0.026 0.000 0.893 67 L HN 0.300 nan 8.230 nan 0.000 0.432 68 M N -0.681 118.889 119.600 -0.049 0.000 2.175 68 M HA -0.212 4.268 4.480 0.001 0.000 0.264 68 M C 2.206 178.446 176.300 -0.100 0.000 1.063 68 M CA 1.570 56.809 55.300 -0.101 0.000 1.119 68 M CB -0.441 32.118 32.600 -0.069 0.000 1.377 68 M HN 0.242 nan 8.290 nan 0.000 0.415 69 E N 0.747 120.916 120.200 -0.052 0.000 2.204 69 E HA -0.144 4.206 4.350 0.001 0.000 0.195 69 E C 1.659 178.256 176.600 -0.004 0.000 0.990 69 E CA 1.103 57.488 56.400 -0.024 0.000 0.821 69 E CB 0.107 29.803 29.700 -0.006 0.000 0.750 69 E HN 0.480 nan 8.360 nan 0.000 0.477 70 A N -0.255 122.554 122.820 -0.018 0.000 2.238 70 A HA 0.261 4.581 4.320 0.001 0.000 0.208 70 A C 1.697 179.263 177.584 -0.030 0.000 1.177 70 A CA 0.864 52.913 52.037 0.021 0.000 0.804 70 A CB -0.203 18.805 19.000 0.012 0.000 0.823 70 A HN 0.456 nan 8.150 nan 0.000 0.482 71 G N -1.068 107.594 108.800 -0.231 0.000 2.176 71 G HA2 -0.195 3.765 3.960 0.001 0.000 0.232 71 G HA3 -0.195 3.765 3.960 0.001 0.000 0.232 71 G C 0.133 174.662 174.900 -0.619 0.000 0.986 71 G CA 0.118 44.797 45.100 -0.701 0.000 0.643 71 G HN 0.425 nan 8.290 nan 0.000 0.522 72 I N 0.712 121.072 120.570 -0.349 0.000 2.581 72 I HA 0.302 4.473 4.170 0.001 0.000 0.288 72 I C 0.557 176.478 176.117 -0.326 0.000 1.047 72 I CA -0.114 61.017 61.300 -0.282 0.000 1.374 72 I CB 1.036 38.949 38.000 -0.145 0.000 1.423 72 I HN -0.072 nan 8.210 nan 0.000 0.549 73 K N 6.979 127.162 120.400 -0.361 0.000 2.357 73 K HA 0.339 4.659 4.320 0.001 0.000 0.251 73 K C -2.487 174.099 176.600 -0.023 0.000 1.069 73 K CA -1.542 54.417 56.287 -0.546 0.000 0.994 73 K CB 0.841 32.724 32.500 -1.029 0.000 1.411 73 K HN 0.293 nan 8.250 nan 0.000 0.450 74 P HA 0.150 nan 4.420 nan 0.000 0.285 74 P C -0.540 176.956 177.300 0.327 0.000 1.259 74 P CA -0.428 62.774 63.100 0.170 0.000 0.794 74 P CB 1.435 33.182 31.700 0.078 0.000 0.940 75 V N 4.745 124.697 119.914 0.063 0.000 2.531 75 V HA 0.296 4.416 4.120 0.001 0.000 0.301 75 V C -0.575 175.430 176.094 -0.148 0.000 1.034 75 V CA -0.621 61.694 62.300 0.026 0.000 0.865 75 V CB 1.294 33.126 31.823 0.015 0.000 0.995 75 V HN 0.396 nan 8.190 nan 0.000 0.424 76 Y N 2.873 123.188 120.300 0.025 0.000 2.320 76 Y HA 0.601 5.151 4.550 0.001 0.000 0.334 76 Y C 0.178 176.020 175.900 -0.097 0.000 1.055 76 Y CA -0.591 57.464 58.100 -0.074 0.000 1.143 76 Y CB 1.907 40.303 38.460 -0.106 0.000 1.193 76 Y HN 0.383 nan 8.280 nan 0.000 0.477 77 V N 5.512 125.375 119.914 -0.084 0.000 2.378 77 V HA 0.338 4.459 4.120 0.001 0.000 0.288 77 V C -0.583 175.443 176.094 -0.112 0.000 1.016 77 V CA -1.032 61.255 62.300 -0.021 0.000 0.840 77 V CB 0.330 32.131 31.823 -0.037 0.000 0.994 77 V HN 0.471 nan 8.190 nan 0.000 0.431 78 F N 1.830 121.826 119.950 0.076 0.000 2.403 78 F HA 0.475 5.003 4.527 0.001 0.000 0.326 78 F C 0.922 176.750 175.800 0.046 0.000 1.081 78 F CA -0.781 57.262 58.000 0.072 0.000 1.041 78 F CB 0.643 39.682 39.000 0.066 0.000 1.234 78 F HN 0.425 nan 8.300 nan 0.000 0.503 79 D N 0.408 120.940 120.400 0.221 0.000 2.357 79 D HA 0.315 4.956 4.640 0.001 0.000 0.242 79 D C 0.518 176.888 176.300 0.116 0.000 1.153 79 D CA 0.165 54.244 54.000 0.132 0.000 0.918 79 D CB 1.286 42.149 40.800 0.105 0.000 1.181 79 D HN 0.682 nan 8.370 nan 0.000 0.435 80 G N 0.124 108.966 108.800 0.070 0.000 3.434 80 G HA2 0.061 4.021 3.960 0.001 0.000 0.197 80 G HA3 0.061 4.021 3.960 0.001 0.000 0.197 80 G C -0.112 174.799 174.900 0.019 0.000 1.559 80 G CA -0.248 44.876 45.100 0.041 0.000 0.852 80 G HN 0.269 nan 8.290 nan 0.000 0.682 81 E N 1.983 122.182 120.200 -0.001 0.000 2.257 81 E HA 0.263 4.614 4.350 0.001 0.000 0.278 81 E C -2.164 174.412 176.600 -0.040 0.000 1.049 81 E CA -1.507 54.875 56.400 -0.030 0.000 0.876 81 E CB 1.269 30.940 29.700 -0.049 0.000 1.035 81 E HN 0.021 nan 8.360 nan 0.000 0.419 82 P HA 0.049 nan 4.420 nan 0.000 0.265 82 P C -2.309 174.856 177.300 -0.226 0.000 1.193 82 P CA -0.655 62.396 63.100 -0.082 0.000 0.765 82 P CB -0.065 31.593 31.700 -0.069 0.000 0.823 83 P HA 0.291 nan 4.420 nan 0.000 0.274 83 P C -0.885 175.923 177.300 -0.821 0.000 1.256 83 P CA -0.099 62.470 63.100 -0.884 0.000 0.795 83 P CB 0.683 31.430 31.700 -1.588 0.000 1.038 84 E N 0.818 120.333 120.200 -1.143 0.000 2.531 84 E HA 0.330 4.680 4.350 0.001 0.000 0.323 84 E C -1.880 174.365 176.600 -0.591 0.000 0.908 84 E CA -0.435 55.577 56.400 -0.645 0.000 0.792 84 E CB 0.464 29.983 29.700 -0.302 0.000 1.360 84 E HN 0.293 nan 8.360 nan 0.000 0.394 85 F N 3.461 123.332 119.950 -0.133 0.000 2.872 85 F HA 0.449 4.976 4.527 0.001 0.000 0.363 85 F C -0.978 174.795 175.800 -0.045 0.000 1.357 85 F CA -1.272 56.667 58.000 -0.102 0.000 1.174 85 F CB -0.157 38.753 39.000 -0.149 0.000 1.860 85 F HN 0.365 nan 8.300 nan 0.000 0.615 86 K N 0.245 120.749 120.400 0.174 0.000 2.721 86 K HA 0.337 4.657 4.320 0.001 0.000 0.285 86 K C -2.255 174.378 176.600 0.056 0.000 1.124 86 K CA -0.889 55.447 56.287 0.082 0.000 1.021 86 K CB 1.438 33.968 32.500 0.050 0.000 1.387 86 K HN 0.389 nan 8.250 nan 0.000 0.418 87 K N 2.713 123.133 120.400 0.034 0.000 2.376 87 K HA 0.300 4.621 4.320 0.001 0.000 0.257 87 K C -0.792 175.814 176.600 0.011 0.000 0.939 87 K CA -0.793 55.509 56.287 0.026 0.000 0.809 87 K CB 1.431 33.948 32.500 0.028 0.000 1.121 87 K HN 0.571 nan 8.250 nan 0.000 0.425 88 K N 3.690 124.097 120.400 0.011 0.000 2.751 88 K HA 0.070 4.391 4.320 0.001 0.000 0.252 88 K C -0.435 176.167 176.600 0.003 0.000 1.277 88 K CA 0.174 56.464 56.287 0.004 0.000 1.226 88 K CB 0.420 32.923 32.500 0.005 0.000 1.658 88 K HN 0.656 nan 8.250 nan 0.000 0.303 89 E N -0.621 119.580 120.200 0.002 0.000 2.314 89 E HA 0.031 4.381 4.350 0.001 0.000 0.216 89 E C 0.932 177.530 176.600 -0.004 0.000 1.048 89 E CA -0.030 56.370 56.400 0.000 0.000 1.575 89 E CB 0.120 29.822 29.700 0.004 0.000 3.354 89 E HN 0.127 nan 8.360 nan 0.000 1.075 90 L N 1.721 122.942 121.223 -0.003 0.000 2.549 90 L HA -0.061 4.280 4.340 0.001 0.000 0.230 90 L C 1.544 178.406 176.870 -0.013 0.000 1.162 90 L CA 1.014 55.849 54.840 -0.007 0.000 0.834 90 L CB -0.387 41.670 42.059 -0.003 0.000 0.947 90 L HN 0.165 nan 8.230 nan 0.000 0.452 91 E N 0.529 120.722 120.200 -0.013 0.000 2.033 91 E HA -0.131 4.220 4.350 0.001 0.000 0.189 91 E C 2.072 178.663 176.600 -0.016 0.000 0.979 91 E CA 0.837 57.227 56.400 -0.016 0.000 0.802 91 E CB 0.027 29.718 29.700 -0.015 0.000 0.763 91 E HN 0.333 nan 8.360 nan 0.000 0.449 92 K N 0.656 121.049 120.400 -0.012 0.000 2.148 92 K HA -0.065 4.256 4.320 0.001 0.000 0.204 92 K C 2.182 178.774 176.600 -0.013 0.000 1.050 92 K CA 0.930 57.211 56.287 -0.011 0.000 0.942 92 K CB -0.003 32.492 32.500 -0.008 0.000 0.724 92 K HN 0.012 nan 8.250 nan 0.000 0.446 93 R N 0.388 120.879 120.500 -0.015 0.000 2.055 93 R HA 0.004 4.344 4.340 0.001 0.000 0.226 93 R C 2.307 178.592 176.300 -0.025 0.000 1.135 93 R CA 1.031 57.120 56.100 -0.019 0.000 0.959 93 R CB -0.162 30.127 30.300 -0.018 0.000 0.854 93 R HN 0.065 nan 8.270 nan 0.000 0.431 94 R N 0.986 121.470 120.500 -0.026 0.000 2.148 94 R HA -0.100 4.240 4.340 0.001 0.000 0.227 94 R C 1.941 178.225 176.300 -0.027 0.000 1.103 94 R CA 1.048 57.130 56.100 -0.031 0.000 0.983 94 R CB -0.106 30.176 30.300 -0.030 0.000 0.874 94 R HN 0.331 nan 8.270 nan 0.000 0.451 95 E N 0.539 120.726 120.200 -0.022 0.000 2.208 95 E HA -0.201 4.150 4.350 0.001 0.000 0.202 95 E C 0.621 177.212 176.600 -0.016 0.000 1.014 95 E CA 1.287 57.677 56.400 -0.018 0.000 0.819 95 E CB -0.046 29.645 29.700 -0.015 0.000 0.735 95 E HN 0.311 nan 8.360 nan 0.000 0.469 96 A N 1.018 123.827 122.820 -0.018 0.000 3.197 96 A HA 0.107 4.427 4.320 0.001 0.000 0.263 96 A C 0.999 178.571 177.584 -0.020 0.000 1.524 96 A CA -0.271 51.757 52.037 -0.015 0.000 1.176 96 A CB -0.089 18.901 19.000 -0.017 0.000 1.096 96 A HN 0.042 nan 8.150 nan 0.000 0.655 97 R N 0.735 121.224 120.500 -0.019 0.000 2.139 97 R HA -0.153 4.188 4.340 0.001 0.000 0.243 97 R C 0.582 176.879 176.300 -0.005 0.000 1.145 97 R CA 1.359 57.446 56.100 -0.021 0.000 0.976 97 R CB -0.187 30.100 30.300 -0.021 0.000 0.866 97 R HN 0.752 nan 8.270 nan 0.000 0.449 98 E N 0.723 120.926 120.200 0.005 0.000 2.495 98 E HA -0.124 4.227 4.350 0.001 0.000 0.204 98 E C 0.160 176.777 176.600 0.029 0.000 1.163 98 E CA 0.391 56.806 56.400 0.025 0.000 0.922 98 E CB -0.029 29.684 29.700 0.022 0.000 0.918 98 E HN 0.452 nan 8.360 nan 0.000 0.537 99 E N -0.266 119.937 120.200 0.005 0.000 2.734 99 E HA 0.299 4.650 4.350 0.001 0.000 0.211 99 E C -0.157 176.409 176.600 -0.057 0.000 0.991 99 E CA -0.194 56.197 56.400 -0.015 0.000 1.065 99 E CB 1.423 31.097 29.700 -0.043 0.000 1.047 99 E HN 0.153 nan 8.360 nan 0.000 0.470 100 A N 0.974 123.803 122.820 0.015 0.000 2.904 100 A HA 0.171 4.492 4.320 0.001 0.000 0.213 100 A C 0.109 177.790 177.584 0.161 0.000 1.506 100 A CA -0.376 51.699 52.037 0.063 0.000 1.486 100 A CB -0.251 18.677 19.000 -0.121 0.000 1.093 100 A HN 0.157 nan 8.150 nan 0.000 0.805 101 E N -0.891 119.440 120.200 0.219 0.000 2.521 101 E HA -0.005 4.346 4.350 0.001 0.000 0.199 101 E C 0.972 177.770 176.600 0.330 0.000 1.006 101 E CA 0.180 56.703 56.400 0.206 0.000 1.630 101 E CB 0.213 29.959 29.700 0.076 0.000 2.725 101 E HN 0.441 nan 8.360 nan 0.000 1.103 102 E N 1.399 121.743 120.200 0.240 0.000 2.079 102 E HA 0.059 4.410 4.350 0.001 0.000 0.191 102 E C 1.728 178.470 176.600 0.237 0.000 0.961 102 E CA 0.357 56.878 56.400 0.202 0.000 0.823 102 E CB 0.201 29.977 29.700 0.126 0.000 0.789 102 E HN -0.088 nan 8.360 nan 0.000 0.459 103 K N 0.678 121.240 120.400 0.271 0.000 2.209 103 K HA -0.145 4.176 4.320 0.001 0.000 0.204 103 K C 1.691 178.603 176.600 0.519 0.000 1.048 103 K CA 0.618 57.129 56.287 0.372 0.000 0.940 103 K CB -0.321 32.383 32.500 0.340 0.000 0.729 103 K HN 0.217 nan 8.250 nan 0.000 0.451 104 W N 1.722 123.228 121.300 0.343 0.000 2.418 104 W HA -0.143 4.518 4.660 0.001 0.000 0.319 104 W C 2.362 178.933 176.519 0.087 0.000 1.183 104 W CA 1.740 59.218 57.345 0.222 0.000 1.327 104 W CB -0.489 29.100 29.460 0.216 0.000 1.163 104 W HN -0.016 nan 8.180 nan 0.000 0.479 105 R N 0.875 121.388 120.500 0.021 0.000 2.134 105 R HA -0.312 4.028 4.340 0.001 0.000 0.248 105 R C 2.290 178.416 176.300 -0.291 0.000 1.143 105 R CA 2.801 58.712 56.100 -0.314 0.000 0.957 105 R CB -0.704 29.625 30.300 0.048 0.000 0.867 105 R HN 0.586 nan 8.270 nan 0.000 0.441 106 E N -0.288 119.840 120.200 -0.119 0.000 2.077 106 E HA -0.186 4.165 4.350 0.001 0.000 0.193 106 E C 1.874 178.378 176.600 -0.160 0.000 0.989 106 E CA 1.201 57.542 56.400 -0.098 0.000 0.800 106 E CB -0.416 29.273 29.700 -0.019 0.000 0.746 106 E HN 0.434 nan 8.360 nan 0.000 0.452 107 A N 1.226 123.919 122.820 -0.211 0.000 2.125 107 A HA -0.071 4.250 4.320 0.001 0.000 0.219 107 A C 2.118 179.533 177.584 -0.282 0.000 1.156 107 A CA 0.938 52.825 52.037 -0.250 0.000 0.671 107 A CB -0.493 18.303 19.000 -0.339 0.000 0.794 107 A HN 0.260 nan 8.150 nan 0.000 0.459 108 L N -1.171 119.822 121.223 -0.384 0.000 2.051 108 L HA -0.095 4.245 4.340 0.001 0.000 0.202 108 L C 2.500 179.237 176.870 -0.221 0.000 1.097 108 L CA 1.439 56.061 54.840 -0.363 0.000 0.762 108 L CB -0.719 41.009 42.059 -0.552 0.000 0.913 108 L HN 0.365 nan 8.230 nan 0.000 0.447 109 E N 0.370 120.452 120.200 -0.198 0.000 2.265 109 E HA -0.171 4.180 4.350 0.001 0.000 0.196 109 E C 0.659 177.204 176.600 -0.092 0.000 0.996 109 E CA 0.971 57.299 56.400 -0.120 0.000 0.832 109 E CB -0.005 29.639 29.700 -0.094 0.000 0.756 109 E HN 0.368 nan 8.360 nan 0.000 0.491 110 K N -0.128 120.211 120.400 -0.101 0.000 2.826 110 K HA 0.400 4.721 4.320 0.001 0.000 0.206 110 K C -0.099 176.456 176.600 -0.076 0.000 1.116 110 K CA -0.070 56.173 56.287 -0.073 0.000 1.045 110 K CB 1.610 34.076 32.500 -0.056 0.000 0.758 110 K HN 0.146 nan 8.250 nan 0.000 0.465 111 G N 0.081 108.825 108.800 -0.092 0.000 2.356 111 G HA2 0.013 3.973 3.960 0.001 0.000 0.281 111 G HA3 0.013 3.973 3.960 0.001 0.000 0.281 111 G C -1.566 173.278 174.900 -0.093 0.000 1.246 111 G CA -0.707 44.341 45.100 -0.087 0.000 0.889 111 G HN -0.041 nan 8.290 nan 0.000 0.486 112 E N -0.372 119.776 120.200 -0.088 0.000 2.392 112 E HA 0.272 4.623 4.350 0.001 0.000 0.264 112 E C 0.820 177.368 176.600 -0.087 0.000 1.024 112 E CA -0.273 56.083 56.400 -0.073 0.000 0.903 112 E CB 1.538 31.204 29.700 -0.056 0.000 0.963 112 E HN 0.275 nan 8.360 nan 0.000 0.432 113 I N 2.222 122.767 120.570 -0.041 0.000 2.703 113 I HA -0.116 4.055 4.170 0.001 0.000 0.259 113 I C 2.166 178.335 176.117 0.085 0.000 1.151 113 I CA 0.660 61.962 61.300 0.002 0.000 1.470 113 I CB -0.221 37.789 38.000 0.016 0.000 1.112 113 I HN 0.594 nan 8.210 nan 0.000 0.437 114 E N 0.757 120.989 120.200 0.053 0.000 2.204 114 E HA -0.271 4.080 4.350 0.001 0.000 0.194 114 E C 2.057 178.674 176.600 0.028 0.000 0.989 114 E CA 0.989 57.426 56.400 0.061 0.000 0.824 114 E CB 0.102 29.824 29.700 0.036 0.000 0.756 114 E HN 0.558 nan 8.360 nan 0.000 0.477 115 E N -0.132 120.041 120.200 -0.045 0.000 2.072 115 E HA -0.153 4.198 4.350 0.001 0.000 0.190 115 E C 1.923 178.381 176.600 -0.236 0.000 0.982 115 E CA 0.841 57.142 56.400 -0.166 0.000 0.803 115 E CB -0.098 29.450 29.700 -0.254 0.000 0.755 115 E HN 0.301 nan 8.360 nan 0.000 0.453 116 A N 1.359 124.115 122.820 -0.107 0.000 1.933 116 A HA -0.183 4.137 4.320 0.001 0.000 0.218 116 A C 2.137 179.994 177.584 0.456 0.000 1.175 116 A CA 1.378 53.478 52.037 0.105 0.000 0.628 116 A CB -0.470 18.523 19.000 -0.011 0.000 0.814 116 A HN 0.187 nan 8.150 nan 0.000 0.444 117 R N -0.216 120.471 120.500 0.312 0.000 2.105 117 R HA -0.145 4.195 4.340 0.001 0.000 0.239 117 R C 2.147 178.533 176.300 0.143 0.000 1.135 117 R CA 1.801 57.997 56.100 0.160 0.000 0.967 117 R CB -0.257 30.058 30.300 0.024 0.000 0.861 117 R HN 0.560 nan 8.270 nan 0.000 0.442 118 K N -0.492 120.025 120.400 0.195 0.000 2.025 118 K HA -0.132 4.189 4.320 0.001 0.000 0.207 118 K C 1.830 178.660 176.600 0.384 0.000 1.049 118 K CA 1.322 57.763 56.287 0.256 0.000 0.933 118 K CB -0.170 32.518 32.500 0.314 0.000 0.714 118 K HN 0.140 nan 8.250 nan 0.000 0.438 119 Y N 0.530 120.929 120.300 0.164 0.000 2.421 119 Y HA -0.014 4.536 4.550 0.001 0.000 0.292 119 Y C 2.233 178.179 175.900 0.077 0.000 1.136 119 Y CA 0.302 58.506 58.100 0.173 0.000 1.255 119 Y CB -0.719 37.923 38.460 0.304 0.000 0.991 119 Y HN 0.074 nan 8.280 nan 0.000 0.552 120 A N -0.918 122.030 122.820 0.214 0.000 2.132 120 A HA -0.048 4.273 4.320 0.001 0.000 0.213 120 A C 2.152 179.695 177.584 -0.068 0.000 1.154 120 A CA 0.417 52.390 52.037 -0.107 0.000 0.753 120 A CB -0.168 18.772 19.000 -0.100 0.000 0.826 120 A HN 0.214 nan 8.150 nan 0.000 0.469 121 Q N 0.650 120.455 119.800 0.007 0.000 2.016 121 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 121 Q C 1.676 177.667 176.000 -0.016 0.000 0.978 121 Q CA 1.644 57.441 55.803 -0.010 0.000 0.833 121 Q CB -0.295 28.454 28.738 0.019 0.000 0.895 121 Q HN 0.848 nan 8.270 nan 0.000 0.427 122 R N -0.308 120.190 120.500 -0.003 0.000 2.541 122 R HA 0.375 4.715 4.340 0.001 0.000 0.245 122 R C -0.129 176.145 176.300 -0.043 0.000 1.154 122 R CA 0.580 56.667 56.100 -0.021 0.000 1.179 122 R CB 0.105 30.392 30.300 -0.023 0.000 1.189 122 R HN 0.012 nan 8.270 nan 0.000 0.526 123 A N 0.524 123.305 122.820 -0.065 0.000 2.012 123 A HA 0.017 4.338 4.320 0.001 0.000 0.237 123 A C 0.523 178.016 177.584 -0.152 0.000 1.940 123 A CA -0.410 51.570 52.037 -0.095 0.000 1.903 123 A CB -0.688 18.259 19.000 -0.089 0.000 0.745 123 A HN 0.344 nan 8.150 nan 0.000 0.926 124 T N -1.035 113.446 114.554 -0.121 0.000 3.219 124 T HA -0.086 4.264 4.350 0.001 0.000 0.264 124 T C 1.611 176.227 174.700 -0.140 0.000 1.178 124 T CA 0.925 62.945 62.100 -0.133 0.000 1.057 124 T CB -0.460 68.364 68.868 -0.075 0.000 0.919 124 T HN 0.520 nan 8.240 nan 0.000 0.545 125 R N 1.566 121.980 120.500 -0.145 0.000 2.092 125 R HA 0.023 4.364 4.340 0.001 0.000 0.231 125 R C 2.313 178.513 176.300 -0.167 0.000 1.119 125 R CA 1.254 57.282 56.100 -0.120 0.000 0.970 125 R CB -1.633 28.611 30.300 -0.093 0.000 0.864 125 R HN 0.625 nan 8.270 nan 0.000 0.440 126 V N -1.167 118.563 119.914 -0.307 0.000 3.602 126 V HA 0.130 4.251 4.120 0.001 0.000 0.289 126 V C 0.895 176.638 176.094 -0.586 0.000 1.265 126 V CA 0.753 62.762 62.300 -0.485 0.000 1.202 126 V CB -1.073 30.277 31.823 -0.788 0.000 1.012 126 V HN 0.166 nan 8.190 nan 0.000 0.431 127 N N 0.112 118.638 118.700 -0.291 0.000 2.294 127 N HA 0.030 4.770 4.740 0.001 0.000 0.186 127 N C 1.604 177.116 175.510 0.003 0.000 1.107 127 N CA 0.270 53.262 53.050 -0.096 0.000 0.884 127 N CB 0.216 38.703 38.487 0.000 0.000 1.030 127 N HN 0.398 nan 8.380 nan 0.000 0.482 128 E N 0.965 121.151 120.200 -0.023 0.000 2.187 128 E HA -0.218 4.133 4.350 0.001 0.000 0.199 128 E C 1.659 178.282 176.600 0.039 0.000 1.004 128 E CA 1.251 57.657 56.400 0.010 0.000 0.813 128 E CB 0.015 29.709 29.700 -0.011 0.000 0.736 128 E HN 0.209 nan 8.360 nan 0.000 0.468 129 M N -0.621 119.011 119.600 0.053 0.000 2.156 129 M HA 0.054 4.534 4.480 0.001 0.000 0.264 129 M C 1.759 178.121 176.300 0.104 0.000 1.067 129 M CA 1.261 56.614 55.300 0.088 0.000 1.131 129 M CB -0.264 32.403 32.600 0.112 0.000 1.368 129 M HN 0.195 nan 8.290 nan 0.000 0.416 130 L N -1.030 120.224 121.223 0.051 0.000 2.046 130 L HA -0.206 4.135 4.340 0.001 0.000 0.208 130 L C 2.313 179.281 176.870 0.164 0.000 1.077 130 L CA 1.178 55.988 54.840 -0.049 0.000 0.747 130 L CB -0.796 41.180 42.059 -0.138 0.000 0.896 130 L HN 0.261 nan 8.230 nan 0.000 0.432 131 I N -0.236 120.433 120.570 0.166 0.000 2.252 131 I HA -0.251 3.919 4.170 0.001 0.000 0.245 131 I C 2.449 178.630 176.117 0.107 0.000 1.102 131 I CA 1.302 62.732 61.300 0.217 0.000 1.385 131 I CB -0.259 37.846 38.000 0.175 0.000 1.064 131 I HN 0.286 nan 8.210 nan 0.000 0.414 132 E N 0.693 120.932 120.200 0.064 0.000 2.077 132 E HA -0.227 4.124 4.350 0.001 0.000 0.193 132 E C 1.697 178.329 176.600 0.055 0.000 0.989 132 E CA 1.260 57.667 56.400 0.012 0.000 0.800 132 E CB -0.021 29.688 29.700 0.016 0.000 0.746 132 E HN 0.425 nan 8.360 nan 0.000 0.452 133 D N 0.360 120.864 120.400 0.174 0.000 2.117 133 D HA -0.120 4.521 4.640 0.001 0.000 0.197 133 D C 1.891 178.335 176.300 0.240 0.000 0.987 133 D CA 1.263 55.431 54.000 0.279 0.000 0.829 133 D CB -0.296 40.783 40.800 0.466 0.000 0.961 133 D HN 0.150 nan 8.370 nan 0.000 0.460 134 A N 1.293 124.274 122.820 0.269 0.000 1.865 134 A HA -0.246 4.074 4.320 0.001 0.000 0.217 134 A C 2.066 179.758 177.584 0.179 0.000 1.191 134 A CA 1.783 53.976 52.037 0.260 0.000 0.623 134 A CB -0.486 18.766 19.000 0.420 0.000 0.826 134 A HN 0.163 nan 8.150 nan 0.000 0.444 135 K N -0.474 119.966 120.400 0.067 0.000 2.063 135 K HA -0.187 4.134 4.320 0.001 0.000 0.208 135 K C 2.246 178.810 176.600 -0.060 0.000 1.048 135 K CA 1.693 57.925 56.287 -0.093 0.000 0.928 135 K CB -0.172 32.142 32.500 -0.311 0.000 0.713 135 K HN 0.538 nan 8.250 nan 0.000 0.442 136 K N 1.023 121.377 120.400 -0.076 0.000 2.026 136 K HA -0.164 4.157 4.320 0.001 0.000 0.208 136 K C 2.171 178.704 176.600 -0.111 0.000 1.048 136 K CA 0.980 57.166 56.287 -0.168 0.000 0.929 136 K CB -0.075 32.212 32.500 -0.356 0.000 0.713 136 K HN -0.008 nan 8.250 nan 0.000 0.439 137 L N 1.550 122.795 121.223 0.037 0.000 2.027 137 L HA -0.108 4.233 4.340 0.001 0.000 0.206 137 L C 1.985 178.904 176.870 0.081 0.000 1.074 137 L CA 1.489 56.407 54.840 0.130 0.000 0.745 137 L CB -0.444 41.723 42.059 0.180 0.000 0.898 137 L HN 0.221 nan 8.230 nan 0.000 0.433 138 L N -0.611 120.651 121.223 0.064 0.000 2.012 138 L HA -0.247 4.093 4.340 0.001 0.000 0.210 138 L C 2.513 179.419 176.870 0.059 0.000 1.073 138 L CA 1.713 56.595 54.840 0.070 0.000 0.748 138 L CB -0.755 41.354 42.059 0.084 0.000 0.891 138 L HN 0.347 nan 8.230 nan 0.000 0.431 139 E N 0.122 120.336 120.200 0.023 0.000 2.118 139 E HA -0.234 4.117 4.350 0.001 0.000 0.195 139 E C 2.347 178.950 176.600 0.006 0.000 0.992 139 E CA 1.094 57.493 56.400 -0.002 0.000 0.804 139 E CB -0.168 29.509 29.700 -0.038 0.000 0.741 139 E HN 0.467 nan 8.360 nan 0.000 0.458 140 L N 0.041 121.271 121.223 0.011 0.000 2.093 140 L HA -0.126 4.214 4.340 0.001 0.000 0.208 140 L C 2.390 179.297 176.870 0.062 0.000 1.085 140 L CA 0.866 55.720 54.840 0.024 0.000 0.755 140 L CB -0.139 41.935 42.059 0.024 0.000 0.904 140 L HN 0.217 nan 8.230 nan 0.000 0.435 141 M N -1.156 118.498 119.600 0.090 0.000 2.492 141 M HA 0.048 4.528 4.480 0.001 0.000 0.262 141 M C 1.375 177.736 176.300 0.102 0.000 1.090 141 M CA 1.030 56.400 55.300 0.116 0.000 1.110 141 M CB -0.013 32.669 32.600 0.137 0.000 1.407 141 M HN 0.410 nan 8.290 nan 0.000 0.470 142 G N 1.042 109.886 108.800 0.072 0.000 2.132 142 G HA2 -0.185 3.775 3.960 0.001 0.000 0.234 142 G HA3 -0.185 3.775 3.960 0.001 0.000 0.234 142 G C -0.025 174.894 174.900 0.030 0.000 0.989 142 G CA -0.516 44.617 45.100 0.055 0.000 0.676 142 G HN 0.326 nan 8.290 nan 0.000 0.522 143 I N 2.385 122.988 120.570 0.054 0.000 2.416 143 I HA 0.269 4.440 4.170 0.001 0.000 0.288 143 I C -1.420 174.645 176.117 -0.087 0.000 1.051 143 I CA -2.965 58.356 61.300 0.035 0.000 1.375 143 I CB 0.387 38.514 38.000 0.212 0.000 1.407 143 I HN -0.014 nan 8.210 nan 0.000 0.516 144 P HA 0.270 nan 4.420 nan 0.000 0.271 144 P C -0.582 176.700 177.300 -0.030 0.000 1.216 144 P CA -0.113 62.820 63.100 -0.279 0.000 0.771 144 P CB 1.250 32.583 31.700 -0.612 0.000 0.864 145 I N 0.425 121.027 120.570 0.053 0.000 2.689 145 I HA 0.629 4.799 4.170 0.001 0.000 0.299 145 I C -1.411 174.799 176.117 0.156 0.000 1.059 145 I CA -1.329 60.098 61.300 0.212 0.000 1.055 145 I CB 2.593 40.804 38.000 0.353 0.000 1.243 145 I HN -0.034 nan 8.210 nan 0.000 0.425 146 V N 4.428 124.467 119.914 0.209 0.000 2.487 146 V HA 0.314 4.435 4.120 0.001 0.000 0.298 146 V C -0.367 175.854 176.094 0.211 0.000 1.028 146 V CA -0.419 61.970 62.300 0.148 0.000 0.860 146 V CB 1.509 33.340 31.823 0.014 0.000 0.991 146 V HN 0.816 nan 8.190 nan 0.000 0.427 147 Q N 4.191 124.078 119.800 0.145 0.000 2.441 147 Q HA 0.572 4.913 4.340 0.001 0.000 0.234 147 Q C 0.113 176.176 176.000 0.105 0.000 1.078 147 Q CA -0.057 55.818 55.803 0.121 0.000 0.907 147 Q CB 0.791 29.553 28.738 0.039 0.000 1.269 147 Q HN 0.920 nan 8.270 nan 0.000 0.502 148 A N 5.964 128.853 122.820 0.114 0.000 2.466 148 A HA 0.297 4.618 4.320 0.001 0.000 0.238 148 A C -1.517 176.092 177.584 0.042 0.000 1.074 148 A CA -0.768 51.307 52.037 0.065 0.000 0.774 148 A CB 0.020 19.047 19.000 0.045 0.000 1.015 148 A HN 0.799 nan 8.150 nan 0.000 0.498 149 P HA -0.002 nan 4.420 nan 0.000 0.224 149 P C 0.784 178.085 177.300 0.001 0.000 1.157 149 P CA 1.249 64.349 63.100 0.000 0.000 0.799 149 P CB 0.510 32.198 31.700 -0.020 0.000 0.809 150 S N -1.457 114.242 115.700 -0.002 0.000 3.848 150 S HA 0.236 4.706 4.470 0.001 0.000 0.266 150 S C -0.639 173.983 174.600 0.037 0.000 1.050 150 S CA -0.541 57.676 58.200 0.027 0.000 1.322 150 S CB 0.084 63.318 63.200 0.056 0.000 1.264 150 S HN -0.205 nan 8.310 nan 0.000 0.751 151 E N 1.477 121.720 120.200 0.071 0.000 2.558 151 E HA 0.076 4.427 4.350 0.001 0.000 0.255 151 E C 1.113 177.702 176.600 -0.019 0.000 0.968 151 E CA 0.534 56.983 56.400 0.080 0.000 0.939 151 E CB 0.450 30.252 29.700 0.170 0.000 0.921 151 E HN 0.763 nan 8.360 nan 0.000 0.477 152 G N 3.995 112.820 108.800 0.041 0.000 2.450 152 G HA2 -0.271 3.689 3.960 0.001 0.000 0.220 152 G HA3 -0.271 3.689 3.960 0.001 0.000 0.220 152 G C 1.152 176.051 174.900 -0.002 0.000 1.130 152 G CA 0.284 45.396 45.100 0.019 0.000 0.760 152 G HN 0.400 nan 8.290 nan 0.000 0.557 153 E N 0.846 121.077 120.200 0.052 0.000 2.150 153 E HA -0.048 4.302 4.350 0.001 0.000 0.193 153 E C 2.891 179.500 176.600 0.015 0.000 0.985 153 E CA 0.923 57.399 56.400 0.127 0.000 0.814 153 E CB -0.366 29.552 29.700 0.363 0.000 0.752 153 E HN 0.406 nan 8.360 nan 0.000 0.466 154 A N 1.260 123.826 122.820 -0.422 0.000 1.898 154 A HA -0.225 4.096 4.320 0.001 0.000 0.216 154 A C 2.205 179.638 177.584 -0.252 0.000 1.181 154 A CA 1.729 53.290 52.037 -0.793 0.000 0.620 154 A CB -0.393 17.819 19.000 -1.314 0.000 0.819 154 A HN 0.131 nan 8.150 nan 0.000 0.442 155 Q N -0.076 119.633 119.800 -0.151 0.000 2.079 155 Q HA 0.022 4.363 4.340 0.001 0.000 0.200 155 Q C 2.015 178.030 176.000 0.024 0.000 0.974 155 Q CA 2.086 57.879 55.803 -0.017 0.000 0.840 155 Q CB -0.602 28.125 28.738 -0.019 0.000 0.898 155 Q HN 0.532 nan 8.270 nan 0.000 0.430 156 A N 0.182 122.993 122.820 -0.015 0.000 1.930 156 A HA 0.010 4.330 4.320 0.001 0.000 0.217 156 A C 2.266 179.854 177.584 0.007 0.000 1.175 156 A CA 1.710 53.732 52.037 -0.025 0.000 0.627 156 A CB -1.069 17.914 19.000 -0.027 0.000 0.815 156 A HN 0.501 nan 8.150 nan 0.000 0.443 157 A N -1.399 121.455 122.820 0.057 0.000 1.898 157 A HA -0.083 4.238 4.320 0.001 0.000 0.216 157 A C 2.138 179.780 177.584 0.096 0.000 1.181 157 A CA 1.654 53.747 52.037 0.093 0.000 0.620 157 A CB -0.782 18.333 19.000 0.192 0.000 0.819 157 A HN 0.731 nan 8.150 nan 0.000 0.442 158 Y N 0.323 120.615 120.300 -0.014 0.000 2.145 158 Y HA -0.195 4.355 4.550 0.001 0.000 0.286 158 Y C 2.287 178.196 175.900 0.016 0.000 1.145 158 Y CA 2.087 60.188 58.100 0.000 0.000 1.148 158 Y CB -0.471 37.982 38.460 -0.013 0.000 0.981 158 Y HN 0.282 nan 8.280 nan 0.000 0.507 159 M N -0.106 119.419 119.600 -0.127 0.000 2.149 159 M HA -0.246 4.234 4.480 0.001 0.000 0.261 159 M C 2.412 178.617 176.300 -0.157 0.000 1.064 159 M CA 1.902 57.079 55.300 -0.205 0.000 1.102 159 M CB -0.556 31.922 32.600 -0.204 0.000 1.369 159 M HN 0.437 nan 8.290 nan 0.000 0.408 160 A N 0.165 122.922 122.820 -0.104 0.000 1.897 160 A HA 0.055 4.375 4.320 0.001 0.000 0.215 160 A C 2.381 179.911 177.584 -0.091 0.000 1.181 160 A CA 1.643 53.630 52.037 -0.082 0.000 0.620 160 A CB -0.842 18.114 19.000 -0.074 0.000 0.821 160 A HN 0.475 nan 8.150 nan 0.000 0.443 161 A N -0.058 122.704 122.820 -0.096 0.000 1.877 161 A HA -0.162 4.159 4.320 0.001 0.000 0.216 161 A C 2.128 179.642 177.584 -0.117 0.000 1.186 161 A CA 1.939 53.929 52.037 -0.077 0.000 0.620 161 A CB -0.467 18.519 19.000 -0.023 0.000 0.822 161 A HN 0.517 nan 8.150 nan 0.000 0.443 162 K N -1.370 118.883 120.400 -0.246 0.000 2.209 162 K HA -0.022 4.299 4.320 0.001 0.000 0.204 162 K C 1.084 177.622 176.600 -0.103 0.000 1.048 162 K CA 1.170 57.312 56.287 -0.241 0.000 0.940 162 K CB -0.291 31.927 32.500 -0.470 0.000 0.729 162 K HN 0.819 nan 8.250 nan 0.000 0.451 163 G N -0.604 108.150 108.800 -0.077 0.000 2.144 163 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 163 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 163 G C 0.714 175.627 174.900 0.022 0.000 0.988 163 G CA 0.462 45.553 45.100 -0.015 0.000 0.659 163 G HN 0.305 nan 8.290 nan 0.000 0.522 164 S N -1.165 114.548 115.700 0.020 0.000 2.428 164 S HA 0.312 4.782 4.470 0.001 0.000 0.230 164 S C 1.179 175.832 174.600 0.089 0.000 1.014 164 S CA 1.289 59.544 58.200 0.092 0.000 0.957 164 S CB 0.134 63.437 63.200 0.172 0.000 0.784 164 S HN 1.710 nan 8.310 nan 0.000 0.499 165 V N -1.966 117.976 119.914 0.047 0.000 3.102 165 V HA 0.561 4.681 4.120 0.001 0.000 0.312 165 V C 0.383 176.531 176.094 0.090 0.000 1.135 165 V CA -1.069 61.275 62.300 0.073 0.000 1.022 165 V CB 1.117 32.960 31.823 0.033 0.000 1.056 165 V HN 0.145 nan 8.190 nan 0.000 0.436 166 Y N 2.152 122.445 120.300 -0.011 0.000 2.220 166 Y HA 0.556 5.107 4.550 0.001 0.000 0.291 166 Y C 0.781 176.672 175.900 -0.016 0.000 1.129 166 Y CA 1.172 59.264 58.100 -0.014 0.000 1.161 166 Y CB 0.059 38.507 38.460 -0.020 0.000 0.997 166 Y HN 1.185 nan 8.280 nan 0.000 0.522 167 A N -0.881 121.915 122.820 -0.040 0.000 2.586 167 A HA 0.577 4.898 4.320 0.001 0.000 0.290 167 A C -0.588 176.967 177.584 -0.047 0.000 1.086 167 A CA -0.315 51.646 52.037 -0.127 0.000 0.665 167 A CB 0.071 18.969 19.000 -0.170 0.000 1.279 167 A HN 0.256 nan 8.150 nan 0.000 0.423 168 S N -0.083 115.583 115.700 -0.056 0.000 2.669 168 S HA 0.838 5.309 4.470 0.001 0.000 0.270 168 S C 0.008 174.579 174.600 -0.049 0.000 1.225 168 S CA 0.039 58.213 58.200 -0.043 0.000 0.991 168 S CB 1.575 64.763 63.200 -0.020 0.000 0.987 168 S HN 2.326 nan 8.310 nan 0.000 0.552 169 A N 0.471 123.253 122.820 -0.062 0.000 2.429 169 A HA 0.799 5.120 4.320 0.001 0.000 0.289 169 A C -0.326 177.208 177.584 -0.084 0.000 1.043 169 A CA -0.493 51.501 52.037 -0.071 0.000 0.722 169 A CB 1.270 20.226 19.000 -0.073 0.000 1.243 169 A HN 1.219 nan 8.150 nan 0.000 0.415 170 S N 0.415 116.056 115.700 -0.098 0.000 2.643 170 S HA 0.378 4.849 4.470 0.001 0.000 0.266 170 S C -0.504 174.003 174.600 -0.155 0.000 1.130 170 S CA -0.275 57.859 58.200 -0.110 0.000 0.817 170 S CB 1.112 64.258 63.200 -0.090 0.000 1.107 170 S HN 0.540 nan 8.310 nan 0.000 0.471 171 Q N 0.832 120.544 119.800 -0.147 0.000 2.398 171 Q HA 0.250 4.590 4.340 0.001 0.000 0.204 171 Q C -0.318 175.509 176.000 -0.288 0.000 0.932 171 Q CA 0.768 56.466 55.803 -0.174 0.000 0.916 171 Q CB -0.153 28.531 28.738 -0.090 0.000 1.024 171 Q HN 0.568 nan 8.270 nan 0.000 0.504 172 D N -0.705 119.551 120.400 -0.241 0.000 2.387 172 D HA 0.096 4.736 4.640 0.001 0.000 0.251 172 D C 0.302 176.360 176.300 -0.404 0.000 1.141 172 D CA -0.272 53.592 54.000 -0.226 0.000 0.987 172 D CB 0.546 41.313 40.800 -0.055 0.000 1.116 172 D HN 0.042 nan 8.370 nan 0.000 0.491 173 Y N -0.259 120.028 120.300 -0.022 0.000 2.485 173 Y HA 0.062 4.612 4.550 0.001 0.000 0.260 173 Y C 1.329 177.196 175.900 -0.055 0.000 1.173 173 Y CA -0.196 57.880 58.100 -0.041 0.000 1.252 173 Y CB 0.260 38.678 38.460 -0.070 0.000 1.123 173 Y HN 0.230 nan 8.280 nan 0.000 0.524 174 D N 0.083 120.528 120.400 0.075 0.000 2.116 174 D HA -0.260 4.381 4.640 0.001 0.000 0.193 174 D C 2.265 178.631 176.300 0.109 0.000 0.998 174 D CA 2.240 56.274 54.000 0.057 0.000 0.836 174 D CB -0.298 40.652 40.800 0.250 0.000 0.951 174 D HN 0.303 nan 8.370 nan 0.000 0.449 175 S N 0.237 116.076 115.700 0.232 0.000 2.402 175 S HA -0.187 4.284 4.470 0.001 0.000 0.233 175 S C 2.015 176.715 174.600 0.168 0.000 1.030 175 S CA 0.736 59.105 58.200 0.281 0.000 1.003 175 S CB -0.677 62.616 63.200 0.154 0.000 0.813 175 S HN 0.274 nan 8.310 nan 0.000 0.477 176 L N 0.512 121.781 121.223 0.076 0.000 2.056 176 L HA -0.007 4.334 4.340 0.001 0.000 0.207 176 L C 2.659 179.523 176.870 -0.011 0.000 1.078 176 L CA 1.252 56.115 54.840 0.038 0.000 0.749 176 L CB -0.576 41.510 42.059 0.046 0.000 0.901 176 L HN 0.343 nan 8.230 nan 0.000 0.433 177 L N -1.483 119.668 121.223 -0.120 0.000 2.131 177 L HA -0.195 4.146 4.340 0.001 0.000 0.210 177 L C 2.247 179.046 176.870 -0.118 0.000 1.092 177 L CA 1.073 55.742 54.840 -0.285 0.000 0.759 177 L CB -0.472 41.141 42.059 -0.744 0.000 0.903 177 L HN 0.163 nan 8.230 nan 0.000 0.435 178 F N 0.051 120.082 119.950 0.135 0.000 2.748 178 F HA 0.125 4.652 4.527 0.001 0.000 0.299 178 F C 1.816 177.664 175.800 0.079 0.000 1.154 178 F CA 0.777 58.862 58.000 0.142 0.000 1.446 178 F CB -0.255 38.821 39.000 0.127 0.000 1.112 178 F HN 0.191 nan 8.300 nan 0.000 0.584 179 G N -0.598 108.320 108.800 0.197 0.000 2.192 179 G HA2 -0.059 3.902 3.960 0.001 0.000 0.193 179 G HA3 -0.059 3.902 3.960 0.001 0.000 0.193 179 G C 0.373 175.328 174.900 0.091 0.000 0.999 179 G CA -0.369 44.807 45.100 0.127 0.000 0.659 179 G HN 0.545 nan 8.290 nan 0.000 0.503 180 A N 1.402 124.279 122.820 0.096 0.000 2.545 180 A HA 0.548 4.868 4.320 0.001 0.000 0.253 180 A C 0.181 177.764 177.584 -0.002 0.000 1.074 180 A CA 0.240 52.302 52.037 0.041 0.000 0.760 180 A CB 0.375 19.399 19.000 0.041 0.000 1.005 180 A HN 0.197 nan 8.150 nan 0.000 0.506 181 P HA -0.097 nan 4.420 nan 0.000 0.218 181 P C 0.160 177.401 177.300 -0.097 0.000 1.149 181 P CA 1.204 64.268 63.100 -0.060 0.000 0.817 181 P CB 0.255 31.910 31.700 -0.076 0.000 0.785 182 R N -0.859 119.560 120.500 -0.136 0.000 2.651 182 R HA 0.635 4.975 4.340 0.001 0.000 0.278 182 R C -1.303 174.924 176.300 -0.121 0.000 1.010 182 R CA -0.920 55.077 56.100 -0.171 0.000 0.896 182 R CB 1.979 32.054 30.300 -0.374 0.000 1.211 182 R HN -0.082 nan 8.270 nan 0.000 0.456 183 L N 1.693 122.869 121.223 -0.077 0.000 2.410 183 L HA 0.560 4.901 4.340 0.001 0.000 0.270 183 L C -1.541 175.304 176.870 -0.042 0.000 0.983 183 L CA -0.648 54.159 54.840 -0.055 0.000 0.822 183 L CB 2.379 44.413 42.059 -0.042 0.000 1.285 183 L HN 0.402 nan 8.230 nan 0.000 0.409 184 V N 5.587 125.480 119.914 -0.035 0.000 2.417 184 V HA 0.639 4.760 4.120 0.001 0.000 0.291 184 V C 0.111 176.182 176.094 -0.039 0.000 1.024 184 V CA -0.595 61.699 62.300 -0.010 0.000 0.861 184 V CB 1.449 33.288 31.823 0.027 0.000 0.985 184 V HN 0.778 nan 8.190 nan 0.000 0.436 185 R N 3.450 123.928 120.500 -0.037 0.000 2.758 185 R HA 0.543 4.884 4.340 0.001 0.000 0.265 185 R C 0.228 176.515 176.300 -0.022 0.000 1.016 185 R CA -0.759 55.306 56.100 -0.059 0.000 1.040 185 R CB 0.808 31.055 30.300 -0.090 0.000 1.152 185 R HN 0.767 nan 8.270 nan 0.000 0.503 186 N N -0.190 118.497 118.700 -0.023 0.000 2.965 186 N HA -0.183 4.557 4.740 0.001 0.000 0.232 186 N C 0.866 176.391 175.510 0.025 0.000 0.913 186 N CA 0.806 53.859 53.050 0.005 0.000 0.981 186 N CB -1.254 37.243 38.487 0.017 0.000 1.077 186 N HN 0.566 nan 8.380 nan 0.000 0.589 187 L N 0.751 121.985 121.223 0.019 0.000 2.079 187 L HA -0.134 4.207 4.340 0.001 0.000 0.210 187 L C 2.452 179.377 176.870 0.092 0.000 1.081 187 L CA 2.206 57.073 54.840 0.044 0.000 0.752 187 L CB -0.715 41.359 42.059 0.026 0.000 0.896 187 L HN 0.454 nan 8.230 nan 0.000 0.433 188 T N -2.563 112.040 114.554 0.082 0.000 3.088 188 T HA 0.027 4.377 4.350 0.001 0.000 0.259 188 T C 1.288 176.112 174.700 0.207 0.000 1.122 188 T CA 0.481 62.681 62.100 0.167 0.000 1.095 188 T CB -0.158 68.667 68.868 -0.072 0.000 0.930 188 T HN 0.549 nan 8.240 nan 0.000 0.508 189 I N -0.480 120.161 120.570 0.118 0.000 3.994 189 I HA 0.345 4.516 4.170 0.001 0.000 0.323 189 I C 0.132 176.298 176.117 0.083 0.000 1.501 189 I CA -0.927 60.439 61.300 0.110 0.000 1.112 189 I CB -0.044 38.001 38.000 0.073 0.000 1.254 189 I HN -0.007 nan 8.210 nan 0.000 0.495 190 T N -0.194 114.407 114.554 0.077 0.000 2.940 190 T HA 0.631 4.982 4.350 0.001 0.000 0.309 190 T C 0.459 175.194 174.700 0.059 0.000 1.056 190 T CA 0.462 62.597 62.100 0.059 0.000 1.137 190 T CB 1.194 70.094 68.868 0.052 0.000 0.976 190 T HN 0.774 nan 8.240 nan 0.000 0.547 191 G N 1.074 109.904 108.800 0.049 0.000 2.359 191 G HA2 0.360 4.320 3.960 0.001 0.000 0.293 191 G HA3 0.360 4.320 3.960 0.001 0.000 0.293 191 G C -1.822 173.106 174.900 0.047 0.000 1.300 191 G CA -1.148 43.980 45.100 0.045 0.000 0.888 191 G HN 0.812 nan 8.290 nan 0.000 0.541 192 K N 0.333 120.762 120.400 0.049 0.000 2.358 192 K HA 0.743 5.064 4.320 0.001 0.000 0.260 192 K C -0.214 176.434 176.600 0.081 0.000 0.956 192 K CA -0.633 55.693 56.287 0.066 0.000 0.834 192 K CB 1.218 33.753 32.500 0.058 0.000 1.102 192 K HN 0.564 nan 8.250 nan 0.000 0.431 193 R N 2.074 122.629 120.500 0.093 0.000 2.774 193 R HA 0.287 4.627 4.340 0.001 0.000 0.272 193 R C -1.314 175.018 176.300 0.054 0.000 1.000 193 R CA -1.075 55.074 56.100 0.080 0.000 0.906 193 R CB 2.093 32.415 30.300 0.038 0.000 1.227 193 R HN 0.375 nan 8.270 nan 0.000 0.468 194 K N 2.204 122.589 120.400 -0.026 0.000 2.172 194 K HA 0.325 4.646 4.320 0.001 0.000 0.276 194 K C -0.570 175.900 176.600 -0.216 0.000 1.013 194 K CA -0.440 55.654 56.287 -0.321 0.000 0.913 194 K CB 0.782 33.033 32.500 -0.414 0.000 1.055 194 K HN 0.451 nan 8.250 nan 0.000 0.461 195 L N 6.938 128.015 121.223 -0.243 0.000 2.410 195 L HA 0.198 4.538 4.340 0.001 0.000 0.273 195 L C -1.774 175.016 176.870 -0.133 0.000 1.144 195 L CA -1.889 52.868 54.840 -0.140 0.000 0.863 195 L CB 0.558 42.548 42.059 -0.115 0.000 1.140 195 L HN 0.572 nan 8.230 nan 0.000 0.463 196 P HA 0.028 nan 4.420 nan 0.000 0.268 196 P C 0.695 177.956 177.300 -0.063 0.000 1.204 196 P CA 0.358 63.416 63.100 -0.070 0.000 0.768 196 P CB 1.088 32.761 31.700 -0.045 0.000 0.842 197 G N 2.024 110.788 108.800 -0.060 0.000 2.153 197 G HA2 -0.252 3.709 3.960 0.001 0.000 0.252 197 G HA3 -0.252 3.709 3.960 0.001 0.000 0.252 197 G C -0.069 174.799 174.900 -0.054 0.000 0.994 197 G CA 0.269 45.341 45.100 -0.047 0.000 0.698 197 G HN 0.633 nan 8.290 nan 0.000 0.521 198 K N -1.159 119.191 120.400 -0.083 0.000 2.508 198 K HA 0.387 4.708 4.320 0.001 0.000 0.260 198 K C -0.822 175.696 176.600 -0.137 0.000 0.949 198 K CA -1.072 55.163 56.287 -0.088 0.000 0.834 198 K CB 1.151 33.601 32.500 -0.084 0.000 1.365 198 K HN -0.024 nan 8.250 nan 0.000 0.437 199 N N 1.730 120.376 118.700 -0.091 0.000 3.324 199 N HA 0.182 4.922 4.740 0.001 0.000 0.302 199 N C -1.663 173.796 175.510 -0.084 0.000 1.360 199 N CA -0.066 52.936 53.050 -0.079 0.000 1.190 199 N CB 0.210 38.712 38.487 0.025 0.000 1.462 199 N HN 0.230 nan 8.380 nan 0.000 0.532 200 V N 2.144 121.910 119.914 -0.247 0.000 2.638 200 V HA 0.382 4.502 4.120 0.001 0.000 0.306 200 V C -1.052 174.826 176.094 -0.360 0.000 1.052 200 V CA -0.783 61.425 62.300 -0.153 0.000 0.885 200 V CB 1.294 33.066 31.823 -0.085 0.000 0.999 200 V HN 0.123 nan 8.190 nan 0.000 0.424 201 Y N 2.963 123.265 120.300 0.004 0.000 2.335 201 Y HA 0.694 5.245 4.550 0.001 0.000 0.338 201 Y C -0.012 175.891 175.900 0.006 0.000 0.977 201 Y CA -0.831 57.272 58.100 0.004 0.000 1.114 201 Y CB 2.129 40.591 38.460 0.003 0.000 1.182 201 Y HN 0.371 nan 8.280 nan 0.000 0.463 202 V N 3.332 123.308 119.914 0.103 0.000 2.495 202 V HA 0.339 4.459 4.120 0.001 0.000 0.298 202 V C -0.558 175.580 176.094 0.073 0.000 1.031 202 V CA -1.086 61.256 62.300 0.070 0.000 0.871 202 V CB 1.775 33.616 31.823 0.030 0.000 0.988 202 V HN 0.745 nan 8.190 nan 0.000 0.432 203 E N 4.837 125.075 120.200 0.063 0.000 2.129 203 E HA 0.553 4.904 4.350 0.001 0.000 0.268 203 E C -1.271 175.354 176.600 0.043 0.000 0.900 203 E CA -0.560 55.871 56.400 0.053 0.000 0.755 203 E CB 1.272 31.000 29.700 0.046 0.000 1.117 203 E HN 0.652 nan 8.360 nan 0.000 0.410 204 I N 4.612 125.207 120.570 0.042 0.000 2.359 204 I HA 0.334 4.504 4.170 0.001 0.000 0.294 204 I C 0.111 176.250 176.117 0.037 0.000 0.987 204 I CA -0.557 60.765 61.300 0.038 0.000 1.225 204 I CB 1.289 39.313 38.000 0.039 0.000 1.366 204 I HN 0.355 nan 8.210 nan 0.000 0.466 205 K N 6.189 126.609 120.400 0.033 0.000 2.400 205 K HA 0.560 4.881 4.320 0.001 0.000 0.246 205 K C -2.652 173.966 176.600 0.030 0.000 0.995 205 K CA -1.869 54.437 56.287 0.032 0.000 0.840 205 K CB 1.814 34.331 32.500 0.028 0.000 1.293 205 K HN 0.172 nan 8.250 nan 0.000 0.445 206 P HA 0.054 nan 4.420 nan 0.000 0.269 206 P C -1.229 176.089 177.300 0.031 0.000 1.215 206 P CA 0.041 63.158 63.100 0.029 0.000 0.780 206 P CB 0.533 32.253 31.700 0.033 0.000 0.898 207 E N 0.827 121.044 120.200 0.028 0.000 2.272 207 E HA 0.494 4.844 4.350 0.001 0.000 0.269 207 E C -1.326 175.295 176.600 0.034 0.000 0.877 207 E CA -0.901 55.518 56.400 0.033 0.000 0.755 207 E CB 1.761 31.482 29.700 0.034 0.000 1.192 207 E HN 0.188 nan 8.360 nan 0.000 0.422 208 L N 4.238 125.486 121.223 0.043 0.000 2.298 208 L HA 0.502 4.842 4.340 0.001 0.000 0.284 208 L C -1.453 175.436 176.870 0.032 0.000 1.013 208 L CA -0.229 54.638 54.840 0.044 0.000 0.824 208 L CB 0.797 42.900 42.059 0.073 0.000 1.221 208 L HN 0.516 nan 8.230 nan 0.000 0.418 209 I N 6.237 126.818 120.570 0.019 0.000 2.339 209 I HA 0.371 4.541 4.170 0.001 0.000 0.290 209 I C -0.592 175.522 176.117 -0.005 0.000 0.994 209 I CA -0.609 60.706 61.300 0.025 0.000 1.191 209 I CB 1.518 39.553 38.000 0.058 0.000 1.343 209 I HN 0.385 nan 8.210 nan 0.000 0.458 210 I N 7.068 127.634 120.570 -0.006 0.000 2.307 210 I HA 0.079 4.249 4.170 0.001 0.000 0.289 210 I C 0.845 176.953 176.117 -0.015 0.000 1.021 210 I CA -0.412 60.873 61.300 -0.025 0.000 1.224 210 I CB 1.222 39.212 38.000 -0.017 0.000 1.376 210 I HN 0.633 nan 8.210 nan 0.000 0.470 211 L N 5.909 127.121 121.223 -0.019 0.000 2.081 211 L HA -0.224 4.117 4.340 0.001 0.000 0.212 211 L C 2.288 179.150 176.870 -0.013 0.000 1.080 211 L CA 2.010 56.843 54.840 -0.011 0.000 0.754 211 L CB -0.420 41.634 42.059 -0.009 0.000 0.893 211 L HN 0.716 nan 8.230 nan 0.000 0.433 212 E N 0.016 120.208 120.200 -0.015 0.000 2.058 212 E HA -0.263 4.087 4.350 0.001 0.000 0.194 212 E C 2.019 178.613 176.600 -0.010 0.000 0.997 212 E CA 2.114 58.508 56.400 -0.011 0.000 0.801 212 E CB -0.222 29.472 29.700 -0.011 0.000 0.746 212 E HN 0.682 nan 8.360 nan 0.000 0.450 213 E N -0.583 119.612 120.200 -0.008 0.000 2.158 213 E HA -0.075 4.275 4.350 0.001 0.000 0.191 213 E C 2.156 178.750 176.600 -0.011 0.000 0.982 213 E CA 0.874 57.270 56.400 -0.007 0.000 0.823 213 E CB 0.174 29.872 29.700 -0.002 0.000 0.766 213 E HN 0.134 nan 8.360 nan 0.000 0.468 214 V N 1.549 121.456 119.914 -0.012 0.000 2.307 214 V HA -0.242 3.879 4.120 0.001 0.000 0.245 214 V C 2.233 178.310 176.094 -0.028 0.000 1.045 214 V CA 1.468 63.756 62.300 -0.019 0.000 1.024 214 V CB -0.358 31.455 31.823 -0.017 0.000 0.651 214 V HN 0.285 nan 8.190 nan 0.000 0.449 215 L N -0.312 120.896 121.223 -0.025 0.000 2.156 215 L HA -0.147 4.193 4.340 0.001 0.000 0.208 215 L C 2.538 179.394 176.870 -0.024 0.000 1.095 215 L CA 1.529 56.352 54.840 -0.028 0.000 0.770 215 L CB -0.564 41.481 42.059 -0.023 0.000 0.914 215 L HN 0.331 nan 8.230 nan 0.000 0.439 216 K N 0.659 121.048 120.400 -0.018 0.000 2.031 216 K HA -0.231 4.090 4.320 0.001 0.000 0.205 216 K C 2.054 178.644 176.600 -0.017 0.000 1.049 216 K CA 1.516 57.795 56.287 -0.014 0.000 0.939 216 K CB 0.080 32.574 32.500 -0.009 0.000 0.717 216 K HN 0.230 nan 8.250 nan 0.000 0.438 217 E N 0.647 120.836 120.200 -0.018 0.000 2.051 217 E HA -0.169 4.182 4.350 0.001 0.000 0.192 217 E C 1.899 178.483 176.600 -0.027 0.000 0.991 217 E CA 1.136 57.524 56.400 -0.020 0.000 0.799 217 E CB -0.032 29.656 29.700 -0.020 0.000 0.748 217 E HN 0.319 nan 8.360 nan 0.000 0.449 218 L N 0.381 121.583 121.223 -0.035 0.000 2.465 218 L HA -0.003 4.338 4.340 0.001 0.000 0.224 218 L C 0.563 177.407 176.870 -0.044 0.000 1.145 218 L CA 0.537 55.350 54.840 -0.046 0.000 0.834 218 L CB -0.378 41.646 42.059 -0.058 0.000 0.944 218 L HN 0.127 nan 8.230 nan 0.000 0.451 219 K N 0.669 121.048 120.400 -0.034 0.000 3.257 219 K HA -0.178 4.142 4.320 0.001 0.000 0.270 219 K C -0.516 176.062 176.600 -0.038 0.000 0.984 219 K CA 0.324 56.593 56.287 -0.030 0.000 0.739 219 K CB -1.468 31.017 32.500 -0.026 0.000 1.351 219 K HN 0.272 nan 8.250 nan 0.000 0.463 220 L N -1.271 119.928 121.223 -0.039 0.000 2.170 220 L HA 0.555 4.895 4.340 0.001 0.000 0.247 220 L C 0.704 177.556 176.870 -0.031 0.000 1.078 220 L CA -0.857 53.958 54.840 -0.042 0.000 0.936 220 L CB 2.002 44.028 42.059 -0.056 0.000 1.528 220 L HN 0.253 nan 8.230 nan 0.000 0.455 221 T N -4.042 110.494 114.554 -0.030 0.000 2.926 221 T HA 0.400 4.750 4.350 0.001 0.000 0.289 221 T C 0.661 175.345 174.700 -0.026 0.000 1.054 221 T CA -0.792 61.296 62.100 -0.019 0.000 1.015 221 T CB 2.021 70.884 68.868 -0.008 0.000 1.167 221 T HN 0.426 nan 8.240 nan 0.000 0.526 222 R N 0.224 120.714 120.500 -0.016 0.000 2.105 222 R HA -0.131 4.210 4.340 0.001 0.000 0.239 222 R C 2.170 178.453 176.300 -0.028 0.000 1.135 222 R CA 1.960 58.048 56.100 -0.021 0.000 0.967 222 R CB -0.388 29.915 30.300 0.004 0.000 0.861 222 R HN 0.923 nan 8.270 nan 0.000 0.442 223 E N 0.554 120.751 120.200 -0.006 0.000 2.051 223 E HA -0.198 4.153 4.350 0.001 0.000 0.192 223 E C 1.755 178.344 176.600 -0.018 0.000 0.991 223 E CA 1.362 57.765 56.400 0.005 0.000 0.799 223 E CB 0.166 29.882 29.700 0.026 0.000 0.748 223 E HN 0.242 nan 8.360 nan 0.000 0.449 224 K N 0.183 120.567 120.400 -0.027 0.000 2.057 224 K HA -0.155 4.165 4.320 0.001 0.000 0.206 224 K C 2.219 178.777 176.600 -0.070 0.000 1.050 224 K CA 0.986 57.249 56.287 -0.041 0.000 0.935 224 K CB -0.214 32.261 32.500 -0.042 0.000 0.715 224 K HN 0.126 nan 8.250 nan 0.000 0.439 225 L N 1.602 122.775 121.223 -0.083 0.000 2.131 225 L HA -0.118 4.222 4.340 0.001 0.000 0.210 225 L C 1.786 178.556 176.870 -0.168 0.000 1.092 225 L CA 1.473 56.243 54.840 -0.118 0.000 0.759 225 L CB -0.188 41.803 42.059 -0.112 0.000 0.903 225 L HN 0.152 nan 8.230 nan 0.000 0.435 226 I N -0.789 119.682 120.570 -0.166 0.000 2.233 226 I HA -0.247 3.924 4.170 0.001 0.000 0.243 226 I C 2.312 178.332 176.117 -0.162 0.000 1.093 226 I CA 1.161 62.318 61.300 -0.238 0.000 1.380 226 I CB -0.274 37.638 38.000 -0.145 0.000 1.067 226 I HN 0.292 nan 8.210 nan 0.000 0.413 227 E N 0.976 121.123 120.200 -0.089 0.000 2.038 227 E HA -0.270 4.081 4.350 0.001 0.000 0.195 227 E C 2.257 178.811 176.600 -0.077 0.000 1.000 227 E CA 1.330 57.693 56.400 -0.063 0.000 0.803 227 E CB -0.247 29.433 29.700 -0.033 0.000 0.750 227 E HN 0.425 nan 8.360 nan 0.000 0.448 228 L N 0.798 121.967 121.223 -0.090 0.000 2.013 228 L HA -0.249 4.091 4.340 0.001 0.000 0.212 228 L C 2.438 179.236 176.870 -0.120 0.000 1.073 228 L CA 1.617 56.399 54.840 -0.097 0.000 0.753 228 L CB -0.329 41.667 42.059 -0.105 0.000 0.890 228 L HN 0.157 nan 8.230 nan 0.000 0.432 229 A N 0.018 122.741 122.820 -0.161 0.000 1.978 229 A HA -0.231 4.089 4.320 0.001 0.000 0.220 229 A C 2.071 179.574 177.584 -0.134 0.000 1.170 229 A CA 2.130 54.053 52.037 -0.189 0.000 0.636 229 A CB -0.842 17.966 19.000 -0.320 0.000 0.810 229 A HN 0.595 nan 8.150 nan 0.000 0.448 230 I N -0.758 119.748 120.570 -0.106 0.000 2.406 230 I HA -0.176 3.995 4.170 0.001 0.000 0.249 230 I C 2.308 178.378 176.117 -0.078 0.000 1.122 230 I CA 0.640 61.908 61.300 -0.054 0.000 1.431 230 I CB -0.351 37.626 38.000 -0.038 0.000 1.087 230 I HN 0.264 nan 8.210 nan 0.000 0.424 231 L N 0.143 121.310 121.223 -0.092 0.000 1.970 231 L HA -0.216 4.124 4.340 0.001 0.000 0.212 231 L C 2.655 179.438 176.870 -0.144 0.000 1.071 231 L CA 1.335 56.096 54.840 -0.132 0.000 0.751 231 L CB -0.807 41.192 42.059 -0.100 0.000 0.889 231 L HN 0.061 nan 8.230 nan 0.000 0.432 232 V N -0.503 119.342 119.914 -0.115 0.000 2.219 232 V HA -0.121 4.000 4.120 0.001 0.000 0.248 232 V C 0.997 177.037 176.094 -0.091 0.000 1.053 232 V CA 1.646 63.883 62.300 -0.104 0.000 1.009 232 V CB -1.035 30.728 31.823 -0.099 0.000 0.636 232 V HN 0.657 nan 8.190 nan 0.000 0.445 233 G N 0.275 109.029 108.800 -0.076 0.000 2.362 233 G HA2 0.250 4.211 3.960 0.001 0.000 0.189 233 G HA3 0.250 4.211 3.960 0.001 0.000 0.189 233 G C -0.370 174.511 174.900 -0.032 0.000 1.374 233 G CA -0.222 44.848 45.100 -0.050 0.000 1.140 233 G HN 0.617 nan 8.290 nan 0.000 0.611 234 T N -0.957 113.600 114.554 0.004 0.000 2.732 234 T HA 0.429 4.779 4.350 0.001 0.000 0.287 234 T C 1.040 175.725 174.700 -0.025 0.000 0.993 234 T CA 0.565 62.679 62.100 0.024 0.000 0.966 234 T CB 1.525 70.518 68.868 0.208 0.000 1.047 234 T HN 0.180 nan 8.240 nan 0.000 0.527 235 D N -1.158 119.156 120.400 -0.143 0.000 2.312 235 D HA -0.025 4.615 4.640 0.001 0.000 0.211 235 D C 1.176 177.362 176.300 -0.190 0.000 0.964 235 D CA 0.857 54.729 54.000 -0.214 0.000 0.877 235 D CB -0.250 40.353 40.800 -0.329 0.000 0.924 235 D HN 0.639 nan 8.370 nan 0.000 0.515 236 Y N 0.264 120.652 120.300 0.147 0.000 2.448 236 Y HA 0.135 4.685 4.550 0.001 0.000 0.289 236 Y C 1.076 177.023 175.900 0.079 0.000 1.114 236 Y CA 0.463 58.655 58.100 0.153 0.000 1.235 236 Y CB -0.235 38.314 38.460 0.149 0.000 1.045 236 Y HN 0.051 nan 8.280 nan 0.000 0.554 237 N N 0.430 119.223 118.700 0.155 0.000 2.735 237 N HA 0.146 4.886 4.740 0.001 0.000 0.312 237 N C -3.225 172.306 175.510 0.035 0.000 1.843 237 N CA -1.410 51.685 53.050 0.076 0.000 0.945 237 N CB 0.368 38.876 38.487 0.034 0.000 1.299 237 N HN 0.026 nan 8.380 nan 0.000 0.489 238 P HA 0.109 nan 4.420 nan 0.000 0.264 238 P C 0.898 178.197 177.300 -0.001 0.000 1.229 238 P CA 1.093 64.200 63.100 0.011 0.000 0.780 238 P CB 0.562 32.273 31.700 0.018 0.000 0.808 239 G N 2.558 111.348 108.800 -0.016 0.000 2.278 239 G HA2 -0.016 3.944 3.960 0.001 0.000 0.210 239 G HA3 -0.016 3.944 3.960 0.001 0.000 0.210 239 G C 0.572 175.442 174.900 -0.049 0.000 1.000 239 G CA 0.263 45.347 45.100 -0.028 0.000 0.635 239 G HN 0.867 nan 8.290 nan 0.000 0.495 240 G N 0.537 109.307 108.800 -0.049 0.000 2.575 240 G HA2 -0.083 3.877 3.960 0.001 0.000 0.267 240 G HA3 -0.083 3.877 3.960 0.001 0.000 0.267 240 G C 0.158 174.987 174.900 -0.117 0.000 1.264 240 G CA 0.069 45.121 45.100 -0.081 0.000 0.935 240 G HN 1.169 nan 8.290 nan 0.000 0.568 241 I N 1.747 122.199 120.570 -0.198 0.000 2.349 241 I HA 0.134 4.304 4.170 0.001 0.000 0.302 241 I C 0.961 176.949 176.117 -0.215 0.000 1.180 241 I CA -0.516 60.613 61.300 -0.285 0.000 1.405 241 I CB 0.049 37.676 38.000 -0.621 0.000 1.474 241 I HN 0.243 nan 8.210 nan 0.000 0.632 242 K N 4.763 125.083 120.400 -0.133 0.000 2.404 242 K HA 0.045 4.365 4.320 0.001 0.000 0.271 242 K C 1.217 177.760 176.600 -0.095 0.000 1.130 242 K CA 0.782 57.013 56.287 -0.093 0.000 1.181 242 K CB -0.082 32.383 32.500 -0.058 0.000 0.840 242 K HN 0.939 nan 8.250 nan 0.000 0.483 243 G N 2.427 111.175 108.800 -0.087 0.000 2.255 243 G HA2 -0.170 3.790 3.960 0.001 0.000 0.196 243 G HA3 -0.170 3.790 3.960 0.001 0.000 0.196 243 G C -0.008 174.840 174.900 -0.087 0.000 0.998 243 G CA -0.623 44.434 45.100 -0.073 0.000 0.656 243 G HN 0.445 nan 8.290 nan 0.000 0.490 244 I N 2.627 123.122 120.570 -0.125 0.000 2.304 244 I HA 0.576 4.747 4.170 0.001 0.000 0.291 244 I C 1.103 177.162 176.117 -0.097 0.000 1.018 244 I CA -0.095 61.128 61.300 -0.129 0.000 1.260 244 I CB 0.376 38.250 38.000 -0.211 0.000 1.390 244 I HN 0.159 nan 8.210 nan 0.000 0.475 245 G N 5.083 113.840 108.800 -0.072 0.000 2.705 245 G HA2 0.541 4.502 3.960 0.001 0.000 0.299 245 G HA3 0.541 4.502 3.960 0.001 0.000 0.299 245 G C 0.873 175.734 174.900 -0.065 0.000 1.315 245 G CA -0.625 44.437 45.100 -0.063 0.000 1.045 245 G HN 0.536 nan 8.290 nan 0.000 0.517 246 L N -0.817 120.367 121.223 -0.065 0.000 1.990 246 L HA -0.104 4.237 4.340 0.001 0.000 0.213 246 L C 2.859 179.692 176.870 -0.061 0.000 1.072 246 L CA 1.730 56.527 54.840 -0.072 0.000 0.755 246 L CB -0.075 41.938 42.059 -0.076 0.000 0.889 246 L HN 0.573 nan 8.230 nan 0.000 0.432 247 K N -0.476 119.897 120.400 -0.046 0.000 2.365 247 K HA -0.092 4.229 4.320 0.001 0.000 0.197 247 K C 1.925 178.512 176.600 -0.021 0.000 1.042 247 K CA 0.559 56.825 56.287 -0.034 0.000 0.987 247 K CB 0.282 32.769 32.500 -0.023 0.000 0.779 247 K HN 0.200 nan 8.250 nan 0.000 0.484 248 K N -0.212 120.174 120.400 -0.024 0.000 2.044 248 K HA 0.045 4.366 4.320 0.001 0.000 0.204 248 K C 2.056 178.647 176.600 -0.014 0.000 1.045 248 K CA 1.017 57.298 56.287 -0.010 0.000 0.951 248 K CB -0.099 32.389 32.500 -0.020 0.000 0.738 248 K HN 0.051 nan 8.250 nan 0.000 0.443 249 A N 1.390 124.185 122.820 -0.041 0.000 2.024 249 A HA -0.150 4.170 4.320 0.001 0.000 0.220 249 A C 2.098 179.654 177.584 -0.048 0.000 1.164 249 A CA 1.319 53.326 52.037 -0.049 0.000 0.643 249 A CB -0.657 18.297 19.000 -0.076 0.000 0.806 249 A HN 0.174 nan 8.150 nan 0.000 0.451 250 L N -0.395 120.795 121.223 -0.055 0.000 2.023 250 L HA -0.195 4.146 4.340 0.001 0.000 0.205 250 L C 2.850 179.661 176.870 -0.099 0.000 1.073 250 L CA 1.742 56.536 54.840 -0.076 0.000 0.745 250 L CB -0.534 41.483 42.059 -0.071 0.000 0.900 250 L HN 0.723 nan 8.230 nan 0.000 0.435 251 E N 0.581 120.752 120.200 -0.050 0.000 2.085 251 E HA -0.255 4.096 4.350 0.001 0.000 0.194 251 E C 2.103 178.705 176.600 0.004 0.000 0.994 251 E CA 1.655 58.045 56.400 -0.016 0.000 0.801 251 E CB -0.457 29.326 29.700 0.139 0.000 0.743 251 E HN 0.519 nan 8.360 nan 0.000 0.453 252 I N 1.234 121.826 120.570 0.037 0.000 2.142 252 I HA -0.215 3.956 4.170 0.001 0.000 0.240 252 I C 2.655 178.785 176.117 0.022 0.000 1.078 252 I CA 0.900 62.244 61.300 0.073 0.000 1.343 252 I CB -0.358 37.712 38.000 0.117 0.000 1.046 252 I HN 0.063 nan 8.210 nan 0.000 0.405 253 V N 0.896 120.798 119.914 -0.019 0.000 2.867 253 V HA -0.184 3.937 4.120 0.001 0.000 0.260 253 V C 2.218 178.265 176.094 -0.079 0.000 1.099 253 V CA 1.862 64.140 62.300 -0.037 0.000 1.122 253 V CB -0.603 31.189 31.823 -0.050 0.000 0.708 253 V HN 0.345 nan 8.190 nan 0.000 0.490 254 R N -2.236 118.162 120.500 -0.170 0.000 2.437 254 R HA 0.237 4.577 4.340 0.001 0.000 0.257 254 R C 1.332 177.470 176.300 -0.271 0.000 0.927 254 R CA 0.225 56.178 56.100 -0.245 0.000 1.078 254 R CB 0.240 30.352 30.300 -0.315 0.000 1.161 254 R HN 0.666 nan 8.270 nan 0.000 0.529 255 H N -1.886 117.188 119.070 0.007 0.000 2.827 255 H HA 0.327 4.883 4.556 0.001 0.000 0.269 255 H C 0.184 175.516 175.328 0.006 0.000 1.031 255 H CA -0.311 55.740 56.048 0.006 0.000 1.202 255 H CB 1.093 30.858 29.762 0.006 0.000 1.511 255 H HN -0.079 nan 8.280 nan 0.000 0.517 256 S N -0.441 115.311 115.700 0.088 0.000 2.768 256 S HA 0.341 4.812 4.470 0.001 0.000 0.300 256 S C 0.633 175.252 174.600 0.033 0.000 1.122 256 S CA -0.679 57.553 58.200 0.053 0.000 0.995 256 S CB 1.876 65.100 63.200 0.041 0.000 1.195 256 S HN 0.228 nan 8.310 nan 0.000 0.547 257 K N -0.223 120.193 120.400 0.028 0.000 2.544 257 K HA 0.289 4.609 4.320 0.001 0.000 0.213 257 K C -0.665 175.959 176.600 0.040 0.000 1.392 257 K CA 0.017 56.322 56.287 0.029 0.000 0.980 257 K CB 0.695 33.210 32.500 0.025 0.000 1.177 257 K HN 0.281 nan 8.250 nan 0.000 0.570 258 D N 0.813 121.236 120.400 0.038 0.000 2.772 258 D HA 0.176 4.816 4.640 0.001 0.000 0.326 258 D C -2.334 173.987 176.300 0.034 0.000 1.207 258 D CA -1.365 52.675 54.000 0.067 0.000 0.777 258 D CB 1.490 42.336 40.800 0.077 0.000 1.169 258 D HN -0.146 nan 8.370 nan 0.000 0.506 259 P HA -0.027 nan 4.420 nan 0.000 0.216 259 P C 1.939 179.229 177.300 -0.017 0.000 1.153 259 P CA 0.477 63.584 63.100 0.012 0.000 0.848 259 P CB 0.717 32.465 31.700 0.080 0.000 0.787 260 L N -0.853 120.367 121.223 -0.004 0.000 2.046 260 L HA -0.207 4.133 4.340 0.001 0.000 0.208 260 L C 2.480 179.310 176.870 -0.066 0.000 1.077 260 L CA 1.546 56.353 54.840 -0.054 0.000 0.747 260 L CB -1.353 40.427 42.059 -0.466 0.000 0.896 260 L HN -0.039 nan 8.230 nan 0.000 0.432 261 A N 0.888 123.735 122.820 0.045 0.000 1.909 261 A HA -0.299 4.021 4.320 0.001 0.000 0.221 261 A C 2.074 179.622 177.584 -0.059 0.000 1.223 261 A CA 2.318 54.439 52.037 0.140 0.000 0.658 261 A CB -0.644 18.430 19.000 0.123 0.000 0.831 261 A HN 0.455 nan 8.150 nan 0.000 0.462 262 K N -1.772 118.449 120.400 -0.300 0.000 2.616 262 K HA 0.013 4.333 4.320 0.001 0.000 0.192 262 K C 0.024 176.237 176.600 -0.645 0.000 1.031 262 K CA 0.803 56.773 56.287 -0.529 0.000 1.004 262 K CB -0.190 31.847 32.500 -0.770 0.000 0.810 262 K HN 0.603 nan 8.250 nan 0.000 0.497 263 F N -0.512 119.442 119.950 0.006 0.000 2.925 263 F HA 0.140 4.667 4.527 0.001 0.000 0.359 263 F C 1.930 177.726 175.800 -0.006 0.000 1.038 263 F CA -0.553 57.441 58.000 -0.009 0.000 1.130 263 F CB -0.005 38.975 39.000 -0.034 0.000 1.093 263 F HN -0.163 nan 8.300 nan 0.000 0.561 264 Q N 1.564 121.454 119.800 0.149 0.000 1.927 264 Q HA -0.258 4.083 4.340 0.001 0.000 0.210 264 Q C 2.204 178.260 176.000 0.094 0.000 1.001 264 Q CA 1.846 57.717 55.803 0.113 0.000 0.862 264 Q CB -0.632 28.191 28.738 0.142 0.000 0.934 264 Q HN 0.345 nan 8.270 nan 0.000 0.420 265 K N 0.259 120.709 120.400 0.083 0.000 2.192 265 K HA -0.285 4.035 4.320 0.001 0.000 0.214 265 K C 1.760 178.393 176.600 0.056 0.000 1.046 265 K CA 2.309 58.634 56.287 0.063 0.000 0.937 265 K CB -0.020 32.510 32.500 0.051 0.000 0.734 265 K HN 0.266 nan 8.250 nan 0.000 0.473 266 Q N -0.221 119.616 119.800 0.063 0.000 2.356 266 Q HA 0.114 4.455 4.340 0.001 0.000 0.205 266 Q C -0.035 175.992 176.000 0.045 0.000 0.901 266 Q CA -0.157 55.677 55.803 0.051 0.000 0.938 266 Q CB 0.978 29.749 28.738 0.054 0.000 1.081 266 Q HN 0.104 nan 8.270 nan 0.000 0.517 267 S N 1.273 117.002 115.700 0.049 0.000 2.592 267 S HA 0.046 4.516 4.470 0.001 0.000 0.271 267 S C 0.321 174.943 174.600 0.036 0.000 1.326 267 S CA -0.441 57.781 58.200 0.038 0.000 1.024 267 S CB 0.708 63.930 63.200 0.036 0.000 0.921 267 S HN 0.198 nan 8.310 nan 0.000 0.527 268 D N 0.508 120.927 120.400 0.032 0.000 2.349 268 D HA 0.074 4.715 4.640 0.001 0.000 0.215 268 D C 0.066 176.394 176.300 0.047 0.000 1.016 268 D CA 0.592 54.613 54.000 0.036 0.000 0.870 268 D CB 0.211 41.030 40.800 0.031 0.000 0.917 268 D HN 0.155 nan 8.370 nan 0.000 0.524 269 V N 1.190 121.132 119.914 0.046 0.000 2.628 269 V HA 0.111 4.232 4.120 0.001 0.000 0.306 269 V C -0.058 176.055 176.094 0.031 0.000 1.045 269 V CA -1.049 61.285 62.300 0.056 0.000 0.905 269 V CB 2.618 34.477 31.823 0.059 0.000 0.997 269 V HN -0.154 nan 8.190 nan 0.000 0.436 270 D N 2.810 123.231 120.400 0.035 0.000 2.383 270 D HA 0.144 4.784 4.640 0.001 0.000 0.245 270 D C 0.769 177.016 176.300 -0.088 0.000 1.263 270 D CA -0.054 53.956 54.000 0.016 0.000 0.936 270 D CB 1.169 42.011 40.800 0.071 0.000 1.053 270 D HN 0.328 nan 8.370 nan 0.000 0.507 271 L N 3.924 125.110 121.223 -0.062 0.000 2.046 271 L HA -0.190 4.151 4.340 0.001 0.000 0.208 271 L C 1.708 178.472 176.870 -0.177 0.000 1.077 271 L CA 1.377 56.132 54.840 -0.143 0.000 0.747 271 L CB -0.774 41.189 42.059 -0.159 0.000 0.896 271 L HN 0.532 nan 8.230 nan 0.000 0.432 272 Y N -1.076 119.207 120.300 -0.028 0.000 2.457 272 Y HA -0.014 4.536 4.550 0.001 0.000 0.292 272 Y C 2.321 178.203 175.900 -0.030 0.000 1.125 272 Y CA 0.685 58.779 58.100 -0.010 0.000 1.254 272 Y CB -0.532 37.935 38.460 0.011 0.000 1.012 272 Y HN 0.128 nan 8.280 nan 0.000 0.555 273 A N -0.675 122.172 122.820 0.044 0.000 2.119 273 A HA -0.003 4.318 4.320 0.001 0.000 0.216 273 A C 2.023 179.443 177.584 -0.274 0.000 1.152 273 A CA 0.975 53.011 52.037 -0.002 0.000 0.708 273 A CB -0.645 18.400 19.000 0.075 0.000 0.805 273 A HN 0.472 nan 8.150 nan 0.000 0.460 274 I N -1.172 119.123 120.570 -0.459 0.000 2.628 274 I HA -0.088 4.083 4.170 0.001 0.000 0.255 274 I C 2.393 178.501 176.117 -0.016 0.000 1.119 274 I CA 0.914 61.871 61.300 -0.571 0.000 1.448 274 I CB -0.147 37.543 38.000 -0.517 0.000 1.133 274 I HN 0.288 nan 8.210 nan 0.000 0.438 275 K N 1.862 122.306 120.400 0.074 0.000 2.057 275 K HA -0.225 4.096 4.320 0.001 0.000 0.207 275 K C 1.945 178.681 176.600 0.228 0.000 1.049 275 K CA 2.030 58.434 56.287 0.195 0.000 0.931 275 K CB -0.002 32.561 32.500 0.105 0.000 0.714 275 K HN 0.493 nan 8.250 nan 0.000 0.440 276 E N -0.494 119.822 120.200 0.195 0.000 2.152 276 E HA -0.183 4.168 4.350 0.001 0.000 0.192 276 E C 1.976 178.700 176.600 0.206 0.000 0.983 276 E CA 0.662 57.173 56.400 0.186 0.000 0.818 276 E CB -0.532 29.267 29.700 0.165 0.000 0.758 276 E HN 0.302 nan 8.360 nan 0.000 0.467 277 F N 1.230 121.210 119.950 0.051 0.000 2.146 277 F HA -0.075 4.453 4.527 0.001 0.000 0.298 277 F C 1.664 177.556 175.800 0.153 0.000 1.096 277 F CA 1.163 59.185 58.000 0.037 0.000 1.275 277 F CB -0.211 38.756 39.000 -0.054 0.000 1.008 277 F HN -0.107 nan 8.300 nan 0.000 0.480 278 F N 0.379 120.432 119.950 0.171 0.000 2.134 278 F HA -0.150 4.377 4.527 0.001 0.000 0.299 278 F C 2.290 178.151 175.800 0.101 0.000 1.097 278 F CA 1.337 59.374 58.000 0.062 0.000 1.264 278 F CB -1.016 37.938 39.000 -0.077 0.000 1.001 278 F HN -0.040 nan 8.300 nan 0.000 0.479 279 L N -0.789 120.590 121.223 0.259 0.000 2.056 279 L HA -0.141 4.200 4.340 0.001 0.000 0.207 279 L C 0.249 177.192 176.870 0.121 0.000 1.078 279 L CA 1.231 56.172 54.840 0.168 0.000 0.749 279 L CB -0.268 41.873 42.059 0.137 0.000 0.901 279 L HN 0.068 nan 8.230 nan 0.000 0.433 280 N N -0.175 118.572 118.700 0.079 0.000 2.750 280 N HA 0.252 4.993 4.740 0.001 0.000 0.253 280 N C -2.514 172.949 175.510 -0.078 0.000 1.408 280 N CA -0.802 52.258 53.050 0.016 0.000 0.780 280 N CB 1.098 39.604 38.487 0.033 0.000 1.191 280 N HN 0.052 nan 8.380 nan 0.000 0.511 281 P HA 0.305 nan 4.420 nan 0.000 0.274 281 P C -2.696 174.435 177.300 -0.281 0.000 1.237 281 P CA -1.015 61.794 63.100 -0.485 0.000 0.793 281 P CB 0.076 31.318 31.700 -0.764 0.000 0.977 282 P HA 0.120 nan 4.420 nan 0.000 0.271 282 P C -0.424 176.748 177.300 -0.215 0.000 1.233 282 P CA 0.180 63.193 63.100 -0.146 0.000 0.764 282 P CB 0.350 32.024 31.700 -0.042 0.000 0.825 283 V N 0.240 119.996 119.914 -0.264 0.000 3.160 283 V HA 0.889 5.009 4.120 0.001 0.000 0.310 283 V C -0.619 175.323 176.094 -0.253 0.000 1.181 283 V CA -0.670 61.432 62.300 -0.330 0.000 1.047 283 V CB 2.101 33.505 31.823 -0.698 0.000 1.068 283 V HN 0.475 nan 8.190 nan 0.000 0.441 284 T N -0.704 113.783 114.554 -0.112 0.000 2.903 284 T HA 0.489 4.840 4.350 0.001 0.000 0.299 284 T C -0.488 174.366 174.700 0.256 0.000 1.093 284 T CA -0.225 61.895 62.100 0.034 0.000 1.002 284 T CB 2.062 70.976 68.868 0.077 0.000 1.127 284 T HN 0.895 nan 8.240 nan 0.000 0.488 285 D N 1.912 122.407 120.400 0.158 0.000 2.407 285 D HA 0.073 4.714 4.640 0.001 0.000 0.208 285 D C 0.134 176.283 176.300 -0.251 0.000 1.083 285 D CA 0.017 54.052 54.000 0.058 0.000 0.844 285 D CB 0.330 41.146 40.800 0.027 0.000 0.967 285 D HN 0.408 nan 8.370 nan 0.000 0.506 286 N N 1.496 120.172 118.700 -0.041 0.000 2.508 286 N HA 0.028 4.768 4.740 0.001 0.000 0.253 286 N C -1.458 174.089 175.510 0.063 0.000 1.145 286 N CA -0.046 52.971 53.050 -0.056 0.000 0.973 286 N CB -0.578 37.914 38.487 0.007 0.000 1.305 286 N HN 0.029 nan 8.380 nan 0.000 0.506 287 Y N -0.453 119.864 120.300 0.028 0.000 2.521 287 Y HA 0.361 4.911 4.550 0.001 0.000 0.328 287 Y C -1.408 174.491 175.900 -0.003 0.000 1.151 287 Y CA -1.275 56.834 58.100 0.015 0.000 1.054 287 Y CB 0.573 39.051 38.460 0.030 0.000 1.338 287 Y HN 0.263 nan 8.280 nan 0.000 0.453 288 N N 3.679 122.470 118.700 0.153 0.000 2.706 288 N HA 0.386 5.126 4.740 0.001 0.000 0.240 288 N C -1.429 174.079 175.510 -0.003 0.000 1.039 288 N CA -0.521 52.565 53.050 0.059 0.000 0.888 288 N CB 0.673 39.162 38.487 0.003 0.000 1.128 288 N HN 0.732 nan 8.380 nan 0.000 0.512 289 L N 3.804 125.049 121.223 0.037 0.000 2.536 289 L HA 0.263 4.604 4.340 0.001 0.000 0.282 289 L C -0.624 176.099 176.870 -0.245 0.000 1.174 289 L CA -0.162 54.571 54.840 -0.179 0.000 0.989 289 L CB -0.064 42.023 42.059 0.046 0.000 1.311 289 L HN 0.175 nan 8.230 nan 0.000 0.455 290 V N 1.903 121.531 119.914 -0.477 0.000 2.777 290 V HA 0.333 4.454 4.120 0.001 0.000 0.306 290 V C -0.693 175.177 176.094 -0.373 0.000 1.112 290 V CA -0.675 61.504 62.300 -0.201 0.000 0.917 290 V CB 2.599 34.398 31.823 -0.040 0.000 1.018 290 V HN 0.560 nan 8.190 nan 0.000 0.426 291 W N 4.501 125.825 121.300 0.040 0.000 2.311 291 W HA 0.529 5.189 4.660 0.001 0.000 0.317 291 W C 0.273 176.812 176.519 0.033 0.000 1.065 291 W CA -0.655 56.713 57.345 0.037 0.000 1.364 291 W CB 1.482 30.956 29.460 0.023 0.000 1.233 291 W HN 0.481 nan 8.180 nan 0.000 0.409 292 R N 1.302 121.870 120.500 0.113 0.000 2.546 292 R HA 0.159 4.499 4.340 0.001 0.000 0.266 292 R C 0.238 176.599 176.300 0.102 0.000 1.086 292 R CA -0.401 55.752 56.100 0.088 0.000 1.160 292 R CB 0.520 30.842 30.300 0.038 0.000 1.138 292 R HN 0.240 nan 8.270 nan 0.000 0.567 293 D N 2.608 123.054 120.400 0.078 0.000 2.414 293 D HA 0.089 4.729 4.640 0.001 0.000 0.242 293 D C -2.023 174.317 176.300 0.067 0.000 1.129 293 D CA -0.874 53.169 54.000 0.072 0.000 0.885 293 D CB 0.412 41.245 40.800 0.056 0.000 1.198 293 D HN 0.259 nan 8.370 nan 0.000 0.437 294 P HA 0.063 nan 4.420 nan 0.000 0.280 294 P C -0.339 176.997 177.300 0.060 0.000 1.244 294 P CA -0.394 62.752 63.100 0.077 0.000 0.784 294 P CB 0.801 32.560 31.700 0.098 0.000 0.913 295 D N 2.513 122.943 120.400 0.050 0.000 2.508 295 D HA 0.014 4.654 4.640 0.001 0.000 0.224 295 D C 1.094 177.417 176.300 0.039 0.000 1.171 295 D CA 0.031 54.051 54.000 0.034 0.000 1.006 295 D CB -0.128 40.683 40.800 0.018 0.000 1.073 295 D HN 0.245 nan 8.370 nan 0.000 0.513 296 E N 1.397 121.623 120.200 0.045 0.000 2.114 296 E HA -0.278 4.073 4.350 0.001 0.000 0.199 296 E C 1.157 177.772 176.600 0.026 0.000 1.008 296 E CA 1.480 57.907 56.400 0.046 0.000 0.810 296 E CB 0.261 29.990 29.700 0.048 0.000 0.739 296 E HN 0.512 nan 8.360 nan 0.000 0.456 297 E N -0.340 119.872 120.200 0.019 0.000 2.072 297 E HA -0.077 4.273 4.350 0.001 0.000 0.190 297 E C 2.100 178.705 176.600 0.007 0.000 0.982 297 E CA 1.088 57.495 56.400 0.011 0.000 0.803 297 E CB -0.469 29.237 29.700 0.009 0.000 0.755 297 E HN 0.337 nan 8.360 nan 0.000 0.453 298 G N 0.716 109.521 108.800 0.008 0.000 2.422 298 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 298 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 298 G C 1.629 176.546 174.900 0.027 0.000 1.146 298 G CA 0.676 45.780 45.100 0.007 0.000 0.769 298 G HN 0.150 nan 8.290 nan 0.000 0.547 299 I N 0.185 120.764 120.570 0.015 0.000 2.163 299 I HA -0.106 4.064 4.170 0.001 0.000 0.240 299 I C 2.709 178.766 176.117 -0.100 0.000 1.081 299 I CA 0.699 61.985 61.300 -0.024 0.000 1.353 299 I CB -0.242 37.750 38.000 -0.013 0.000 1.054 299 I HN 0.105 nan 8.210 nan 0.000 0.407 300 L N 0.685 121.865 121.223 -0.072 0.000 2.079 300 L HA -0.264 4.076 4.340 0.001 0.000 0.210 300 L C 2.593 179.426 176.870 -0.061 0.000 1.081 300 L CA 1.487 56.279 54.840 -0.080 0.000 0.752 300 L CB -0.537 41.505 42.059 -0.029 0.000 0.896 300 L HN 0.257 nan 8.230 nan 0.000 0.433 301 K N -0.135 120.255 120.400 -0.015 0.000 1.984 301 K HA -0.222 4.098 4.320 0.001 0.000 0.209 301 K C 2.254 178.881 176.600 0.046 0.000 1.046 301 K CA 1.454 57.749 56.287 0.012 0.000 0.934 301 K CB -0.301 32.217 32.500 0.029 0.000 0.717 301 K HN 0.028 nan 8.250 nan 0.000 0.438 302 F N 2.006 121.891 119.950 -0.109 0.000 2.095 302 F HA -0.173 4.354 4.527 0.001 0.000 0.298 302 F C 1.729 177.459 175.800 -0.116 0.000 1.104 302 F CA 1.488 59.432 58.000 -0.094 0.000 1.232 302 F CB -0.391 38.545 39.000 -0.107 0.000 0.987 302 F HN 0.037 nan 8.300 nan 0.000 0.475 303 L N -1.423 119.535 121.223 -0.442 0.000 2.049 303 L HA -0.212 4.128 4.340 0.001 0.000 0.203 303 L C 2.574 179.203 176.870 -0.402 0.000 1.074 303 L CA 1.327 55.667 54.840 -0.833 0.000 0.749 303 L CB -0.961 40.357 42.059 -1.236 0.000 0.907 303 L HN 0.183 nan 8.230 nan 0.000 0.439 304 C N -0.477 118.702 119.300 -0.203 0.000 2.505 304 C HA -0.058 4.403 4.460 0.001 0.000 0.279 304 C C 2.377 177.350 174.990 -0.028 0.000 1.316 304 C CA 0.008 59.003 59.018 -0.040 0.000 1.720 304 C CB -0.614 27.113 27.740 -0.022 0.000 2.050 304 C HN 0.510 nan 8.230 nan 0.000 0.493 305 D N 1.155 121.525 120.400 -0.049 0.000 2.084 305 D HA -0.116 4.525 4.640 0.001 0.000 0.194 305 D C 2.187 178.442 176.300 -0.075 0.000 0.990 305 D CA 1.512 55.487 54.000 -0.042 0.000 0.826 305 D CB -0.454 40.331 40.800 -0.026 0.000 0.971 305 D HN 0.703 nan 8.370 nan 0.000 0.453 306 E N -0.794 119.320 120.200 -0.143 0.000 2.476 306 E HA -0.016 4.335 4.350 0.001 0.000 0.199 306 E C 0.497 176.814 176.600 -0.472 0.000 1.021 306 E CA 0.399 56.626 56.400 -0.289 0.000 0.907 306 E CB -0.066 29.429 29.700 -0.342 0.000 0.974 306 E HN 0.415 nan 8.360 nan 0.000 0.489 307 H N 0.970 119.984 119.070 -0.093 0.000 3.058 307 H HA 0.146 4.703 4.556 0.001 0.000 0.266 307 H C -0.611 174.788 175.328 0.118 0.000 1.135 307 H CA -0.123 55.905 56.048 -0.033 0.000 1.174 307 H CB 0.615 30.267 29.762 -0.183 0.000 1.581 307 H HN 0.007 nan 8.280 nan 0.000 0.553 308 D N 0.869 121.356 120.400 0.146 0.000 2.697 308 D HA -0.211 4.429 4.640 0.001 0.000 0.238 308 D C -0.699 175.727 176.300 0.210 0.000 1.152 308 D CA 0.702 54.780 54.000 0.130 0.000 0.666 308 D CB -1.373 39.463 40.800 0.060 0.000 1.037 308 D HN 0.239 nan 8.370 nan 0.000 0.423 309 F N 0.837 120.750 119.950 -0.062 0.000 2.380 309 F HA 0.171 4.699 4.527 0.001 0.000 0.325 309 F C 1.536 177.326 175.800 -0.017 0.000 1.136 309 F CA -0.962 57.012 58.000 -0.044 0.000 1.171 309 F CB 0.928 39.856 39.000 -0.120 0.000 1.230 309 F HN -0.176 nan 8.300 nan 0.000 0.554 310 S N 1.536 117.332 115.700 0.160 0.000 2.457 310 S HA -0.010 4.461 4.470 0.001 0.000 0.294 310 S C 1.302 175.980 174.600 0.130 0.000 1.201 310 S CA -0.271 57.992 58.200 0.105 0.000 1.112 310 S CB -0.299 62.941 63.200 0.067 0.000 1.018 310 S HN 0.744 nan 8.310 nan 0.000 0.511 311 E N 3.323 123.575 120.200 0.085 0.000 2.130 311 E HA -0.245 4.106 4.350 0.001 0.000 0.196 311 E C 1.730 178.377 176.600 0.078 0.000 0.998 311 E CA 1.751 58.191 56.400 0.066 0.000 0.806 311 E CB -0.057 29.668 29.700 0.041 0.000 0.738 311 E HN 0.932 nan 8.360 nan 0.000 0.459 312 E N 0.137 120.382 120.200 0.075 0.000 2.047 312 E HA -0.207 4.143 4.350 0.001 0.000 0.191 312 E C 2.250 178.917 176.600 0.112 0.000 0.987 312 E CA 0.779 57.224 56.400 0.075 0.000 0.799 312 E CB 0.028 29.760 29.700 0.053 0.000 0.752 312 E HN 0.116 nan 8.360 nan 0.000 0.449 313 R N -0.159 120.426 120.500 0.142 0.000 2.092 313 R HA -0.084 4.257 4.340 0.001 0.000 0.231 313 R C 2.374 178.893 176.300 0.364 0.000 1.119 313 R CA 1.140 57.373 56.100 0.222 0.000 0.970 313 R CB 0.021 30.441 30.300 0.201 0.000 0.864 313 R HN 0.114 nan 8.270 nan 0.000 0.440 314 V N 1.022 121.122 119.914 0.310 0.000 2.307 314 V HA -0.235 3.886 4.120 0.001 0.000 0.245 314 V C 1.988 178.235 176.094 0.255 0.000 1.045 314 V CA 1.718 64.180 62.300 0.271 0.000 1.024 314 V CB -0.330 31.483 31.823 -0.017 0.000 0.651 314 V HN 0.302 nan 8.190 nan 0.000 0.449 315 K N 0.466 120.961 120.400 0.159 0.000 2.103 315 K HA -0.209 4.112 4.320 0.001 0.000 0.207 315 K C 2.143 178.827 176.600 0.139 0.000 1.048 315 K CA 1.626 57.989 56.287 0.126 0.000 0.930 315 K CB -0.382 32.169 32.500 0.085 0.000 0.716 315 K HN 0.544 nan 8.250 nan 0.000 0.444 316 N N 0.754 119.546 118.700 0.155 0.000 2.106 316 N HA -0.140 4.601 4.740 0.001 0.000 0.188 316 N C 1.974 177.572 175.510 0.147 0.000 1.029 316 N CA 1.520 54.650 53.050 0.133 0.000 0.848 316 N CB -0.134 38.431 38.487 0.130 0.000 1.007 316 N HN 0.200 nan 8.380 nan 0.000 0.423 317 G N 1.859 110.797 108.800 0.230 0.000 2.418 317 G HA2 -0.159 3.801 3.960 0.001 0.000 0.217 317 G HA3 -0.159 3.801 3.960 0.001 0.000 0.217 317 G C 1.842 176.792 174.900 0.083 0.000 1.158 317 G CA 0.482 45.675 45.100 0.156 0.000 0.771 317 G HN 0.275 nan 8.290 nan 0.000 0.545 318 L N 0.309 121.647 121.223 0.192 0.000 2.042 318 L HA -0.087 4.254 4.340 0.001 0.000 0.210 318 L C 2.939 179.857 176.870 0.081 0.000 1.076 318 L CA 1.081 56.007 54.840 0.143 0.000 0.749 318 L CB -0.329 41.826 42.059 0.161 0.000 0.893 318 L HN 0.151 nan 8.230 nan 0.000 0.432 319 E N 0.225 120.471 120.200 0.078 0.000 2.106 319 E HA -0.172 4.179 4.350 0.001 0.000 0.192 319 E C 2.282 178.905 176.600 0.038 0.000 0.984 319 E CA 1.069 57.502 56.400 0.055 0.000 0.806 319 E CB -0.182 29.551 29.700 0.054 0.000 0.750 319 E HN 0.470 nan 8.360 nan 0.000 0.458 320 R N 0.089 120.609 120.500 0.033 0.000 2.090 320 R HA -0.040 4.301 4.340 0.001 0.000 0.228 320 R C 2.366 178.663 176.300 -0.005 0.000 1.110 320 R CA 0.499 56.607 56.100 0.013 0.000 0.973 320 R CB -0.294 30.012 30.300 0.010 0.000 0.869 320 R HN 0.068 nan 8.270 nan 0.000 0.440 321 L N 1.642 122.856 121.223 -0.014 0.000 1.994 321 L HA -0.157 4.184 4.340 0.001 0.000 0.208 321 L C 1.597 178.475 176.870 0.014 0.000 1.071 321 L CA 1.899 56.728 54.840 -0.018 0.000 0.745 321 L CB -0.271 41.771 42.059 -0.028 0.000 0.892 321 L HN -0.061 nan 8.230 nan 0.000 0.431 322 K N -0.539 119.878 120.400 0.030 0.000 2.097 322 K HA -0.219 4.101 4.320 0.001 0.000 0.206 322 K C 2.188 178.803 176.600 0.025 0.000 1.049 322 K CA 1.606 57.915 56.287 0.036 0.000 0.933 322 K CB -0.244 32.281 32.500 0.042 0.000 0.717 322 K HN 0.270 nan 8.250 nan 0.000 0.442 323 K N 0.831 121.243 120.400 0.019 0.000 2.097 323 K HA -0.100 4.220 4.320 0.001 0.000 0.205 323 K C 2.085 178.688 176.600 0.004 0.000 1.050 323 K CA 1.197 57.493 56.287 0.014 0.000 0.938 323 K CB -0.046 32.464 32.500 0.016 0.000 0.718 323 K HN 0.146 nan 8.250 nan 0.000 0.442 324 A N 1.177 123.992 122.820 -0.008 0.000 1.929 324 A HA -0.059 4.261 4.320 0.001 0.000 0.216 324 A C 2.009 179.562 177.584 -0.052 0.000 1.176 324 A CA 0.960 52.975 52.037 -0.036 0.000 0.628 324 A CB -0.396 18.573 19.000 -0.050 0.000 0.816 324 A HN 0.295 nan 8.150 nan 0.000 0.444 325 I N -0.453 120.106 120.570 -0.018 0.000 2.179 325 I HA -0.256 3.914 4.170 0.001 0.000 0.242 325 I C 2.540 178.654 176.117 -0.006 0.000 1.088 325 I CA 1.933 63.232 61.300 -0.001 0.000 1.357 325 I CB -0.222 37.812 38.000 0.056 0.000 1.051 325 I HN 0.362 nan 8.210 nan 0.000 0.409 326 K N 0.520 120.924 120.400 0.006 0.000 2.288 326 K HA -0.140 4.180 4.320 0.001 0.000 0.201 326 K C 2.263 178.863 176.600 -0.000 0.000 1.048 326 K CA 1.056 57.348 56.287 0.010 0.000 0.956 326 K CB 0.015 32.525 32.500 0.018 0.000 0.746 326 K HN 0.100 nan 8.250 nan 0.000 0.461 327 S N -0.866 114.828 115.700 -0.009 0.000 2.381 327 S HA -0.169 4.301 4.470 0.001 0.000 0.230 327 S C 1.335 175.942 174.600 0.011 0.000 1.052 327 S CA 2.127 60.328 58.200 0.002 0.000 1.068 327 S CB -0.277 62.921 63.200 -0.003 0.000 0.918 327 S HN 0.716 nan 8.310 nan 0.000 0.448 328 G N 0.635 109.418 108.800 -0.028 0.000 4.083 328 G HA2 -0.059 3.901 3.960 0.001 0.000 0.179 328 G HA3 -0.059 3.901 3.960 0.001 0.000 0.179 328 G C -0.011 174.832 174.900 -0.095 0.000 2.061 328 G CA 0.051 45.099 45.100 -0.087 0.000 1.122 328 G HN 0.601 nan 8.290 nan 0.000 0.350 329 K N 1.540 121.916 120.400 -0.041 0.000 3.135 329 K HA 0.423 4.744 4.320 0.001 0.000 0.210 329 K C 1.084 177.678 176.600 -0.010 0.000 1.176 329 K CA 0.161 56.434 56.287 -0.024 0.000 1.064 329 K CB 0.770 33.275 32.500 0.008 0.000 1.009 329 K HN 0.615 nan 8.250 nan 0.000 0.472 330 Q N -0.596 119.196 119.800 -0.013 0.000 2.376 330 Q HA 0.125 4.466 4.340 0.001 0.000 0.206 330 Q C 0.963 176.959 176.000 -0.007 0.000 0.921 330 Q CA 0.513 56.316 55.803 -0.000 0.000 0.911 330 Q CB 0.235 28.983 28.738 0.017 0.000 1.032 330 Q HN 0.230 nan 8.270 nan 0.000 0.510 331 S N 1.275 116.966 115.700 -0.016 0.000 2.483 331 S HA -0.055 4.415 4.470 0.001 0.000 0.221 331 S C 1.853 176.438 174.600 -0.025 0.000 1.030 331 S CA 0.860 59.047 58.200 -0.022 0.000 0.925 331 S CB 0.059 63.242 63.200 -0.027 0.000 0.795 331 S HN 0.647 nan 8.310 nan 0.000 0.511 332 T N 1.153 115.696 114.554 -0.018 0.000 3.026 332 T HA -0.064 4.286 4.350 0.001 0.000 0.271 332 T C 0.618 175.315 174.700 -0.005 0.000 1.149 332 T CA 0.225 62.325 62.100 -0.001 0.000 1.088 332 T CB -0.825 68.054 68.868 0.019 0.000 0.857 332 T HN 0.164 nan 8.240 nan 0.000 0.551 333 L N 2.684 123.894 121.223 -0.022 0.000 2.601 333 L HA 0.127 4.468 4.340 0.001 0.000 0.277 333 L C 0.271 177.098 176.870 -0.071 0.000 1.219 333 L CA 0.321 55.138 54.840 -0.040 0.000 0.915 333 L CB 0.079 42.107 42.059 -0.052 0.000 1.160 333 L HN 0.173 nan 8.230 nan 0.000 0.494 334 E N 3.037 123.192 120.200 -0.074 0.000 2.345 334 E HA 0.161 4.512 4.350 0.001 0.000 0.259 334 E C 0.579 177.017 176.600 -0.270 0.000 1.117 334 E CA -0.110 56.221 56.400 -0.115 0.000 0.913 334 E CB 1.171 30.851 29.700 -0.034 0.000 1.057 334 E HN 0.649 nan 8.360 nan 0.000 0.432 335 S N 0.238 115.661 115.700 -0.461 0.000 2.524 335 S HA 0.070 4.541 4.470 0.001 0.000 0.216 335 S C -0.308 173.615 174.600 -1.130 0.000 0.987 335 S CA 0.197 57.847 58.200 -0.917 0.000 0.909 335 S CB 0.108 62.536 63.200 -1.288 0.000 0.781 335 S HN 0.358 nan 8.310 nan 0.000 0.521 336 W N -0.350 120.846 121.300 -0.173 0.000 3.033 336 W HA 0.589 5.250 4.660 0.001 0.000 0.336 336 W C -1.090 175.329 176.519 -0.167 0.000 1.173 336 W CA -1.258 55.961 57.345 -0.211 0.000 1.185 336 W CB 0.339 29.754 29.460 -0.074 0.000 1.425 336 W HN -0.184 nan 8.180 nan 0.000 0.536 337 F N 2.385 122.487 119.950 0.253 0.000 2.471 337 F HA 0.152 4.679 4.527 0.001 0.000 0.353 337 F C 1.736 177.617 175.800 0.135 0.000 1.113 337 F CA -0.397 57.689 58.000 0.143 0.000 1.262 337 F CB 0.546 39.610 39.000 0.107 0.000 1.146 337 F HN 0.288 nan 8.300 nan 0.000 0.578 338 K N 1.871 122.444 120.400 0.289 0.000 2.148 338 K HA -0.062 4.258 4.320 0.001 0.000 0.204 338 K C 0.637 177.322 176.600 0.141 0.000 1.050 338 K CA 1.032 57.427 56.287 0.180 0.000 0.942 338 K CB 0.090 32.671 32.500 0.134 0.000 0.724 338 K HN 0.766 nan 8.250 nan 0.000 0.446 339 R N 0.000 120.585 120.500 0.142 0.000 2.786 339 R HA 0.000 4.340 4.340 0.001 0.000 0.208 339 R CA 0.000 56.150 56.100 0.083 0.000 0.921 339 R CB 0.000 30.329 30.300 0.049 0.000 0.687 339 R HN 0.000 nan 8.270 nan 0.000 0.535