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 1nwr_1_A DATA FIRST_RESID 22 DATA SEQUENCE YKLVcYYTSW SQYREGDGSC FPDALDRFLc THIIYSFANI SNDHIDTWEW DATA SEQUENCE NDVTLYGMLN TLKNRNPNLK TLLSVGGWNF GSQRFSKIAS NTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKQHFT TLIKEMKAEF IKEAQPGKKQ DATA SEQUENCE LLLSAALSAG KVTIDSSYDI AKISQHLDFI SIMTYDFHGA WRGTTGHHSP DATA SEQUENCE LFRGQEDASP DRFSNTDYAV GYMLRLGAPA SKLVMGIPTF GRSFTLASSE DATA SEQUENCE TGVGAPISGP GIPGRFTKEA GTLAYYEIcD FLRGATVHRI LGQQVPYATK DATA SEQUENCE GNQWVGYDDQ ESVKSKVQYL KDRQLAGAMV WALDLDDFQG SFcGQDLRFP DATA SEQUENCE LTNAIKDALA AT 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.890 175.900 -0.017 0.000 1.272 22 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 22 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 23 K N 1.163 121.638 120.400 0.125 0.000 2.144 23 K HA 0.587 4.909 4.320 0.002 0.000 0.270 23 K C -1.386 175.199 176.600 -0.025 0.000 1.005 23 K CA -0.697 55.573 56.287 -0.028 0.000 0.932 23 K CB 1.224 33.541 32.500 -0.306 0.000 1.021 23 K HN 0.400 nan 8.250 nan 0.000 0.462 24 L N 3.733 124.953 121.223 -0.006 0.000 2.470 24 L HA 0.223 4.564 4.340 0.002 0.000 0.253 24 L C -1.346 175.525 176.870 0.001 0.000 1.163 24 L CA -0.565 54.283 54.840 0.013 0.000 0.932 24 L CB 1.204 43.293 42.059 0.050 0.000 1.213 24 L HN 0.279 nan 8.230 nan 0.000 0.485 25 V N 2.958 122.827 119.914 -0.075 0.000 2.439 25 V HA 0.220 4.342 4.120 0.002 0.000 0.271 25 V C 0.201 176.327 176.094 0.054 0.000 1.040 25 V CA -0.129 62.138 62.300 -0.055 0.000 1.002 25 V CB 0.326 32.079 31.823 -0.116 0.000 1.000 25 V HN 0.771 nan 8.190 nan 0.000 0.477 26 c N 5.397 124.007 118.600 0.018 0.000 2.417 26 c HA 0.620 5.192 4.570 0.002 0.000 0.324 26 c C -0.224 173.828 174.090 -0.064 0.000 1.240 26 c CA -1.210 55.144 56.329 0.041 0.000 1.632 26 c CB 0.555 43.076 42.510 0.018 0.000 2.241 26 c HN 0.748 nan 8.230 nan 0.000 0.499 27 Y N 1.019 121.271 120.300 -0.080 0.000 2.334 27 Y HA 0.479 5.030 4.550 0.002 0.000 0.328 27 Y C -0.106 175.549 175.900 -0.408 0.000 1.130 27 Y CA -0.053 57.876 58.100 -0.285 0.000 1.163 27 Y CB 0.849 38.949 38.460 -0.599 0.000 1.207 27 Y HN 0.711 nan 8.280 nan 0.000 0.471 28 Y N 2.515 122.583 120.300 -0.387 0.000 2.350 28 Y HA 0.444 4.996 4.550 0.002 0.000 0.338 28 Y C -0.558 174.859 175.900 -0.806 0.000 0.961 28 Y CA -1.296 56.495 58.100 -0.515 0.000 1.100 28 Y CB 1.304 39.559 38.460 -0.342 0.000 1.179 28 Y HN 0.618 nan 8.280 nan 0.000 0.454 29 T N 1.837 115.272 114.554 -1.864 0.000 2.743 29 T HA 0.240 4.591 4.350 0.002 0.000 0.292 29 T C 1.111 174.535 174.700 -2.126 0.000 0.972 29 T CA -0.060 60.775 62.100 -2.109 0.000 0.967 29 T CB 1.112 68.375 68.868 -2.675 0.000 0.926 29 T HN 0.802 nan 8.240 nan 0.000 0.459 30 S N 2.891 117.715 115.700 -1.460 0.000 2.392 30 S HA -0.222 4.250 4.470 0.002 0.000 0.232 30 S C 1.643 175.867 174.600 -0.627 0.000 1.041 30 S CA 1.390 59.093 58.200 -0.828 0.000 1.026 30 S CB -1.156 61.858 63.200 -0.309 0.000 0.845 30 S HN 1.027 nan 8.310 nan 0.000 0.465 31 W N 2.798 123.831 121.300 -0.446 0.000 2.825 31 W HA 0.242 4.903 4.660 0.002 0.000 0.243 31 W C 1.896 178.207 176.519 -0.347 0.000 1.293 31 W CA 0.382 57.553 57.345 -0.291 0.000 1.403 31 W CB -0.958 28.500 29.460 -0.004 0.000 1.134 31 W HN 0.386 nan 8.180 nan 0.000 0.666 32 S N 0.945 116.138 115.700 -0.845 0.000 2.515 32 S HA -0.263 4.209 4.470 0.002 0.000 0.231 32 S C 1.788 176.136 174.600 -0.419 0.000 0.987 32 S CA 1.034 58.878 58.200 -0.594 0.000 0.936 32 S CB -0.801 61.924 63.200 -0.792 0.000 0.766 32 S HN 0.728 nan 8.310 nan 0.000 0.528 33 Q N -0.053 119.355 119.800 -0.654 0.000 2.167 33 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 33 Q C 1.108 176.964 176.000 -0.241 0.000 0.970 33 Q CA 1.209 56.530 55.803 -0.802 0.000 0.855 33 Q CB -0.781 27.101 28.738 -1.428 0.000 0.911 33 Q HN 0.650 nan 8.270 nan 0.000 0.438 34 Y N 1.128 121.464 120.300 0.060 0.000 2.546 34 Y HA 0.209 4.760 4.550 0.002 0.000 0.287 34 Y C 0.401 176.417 175.900 0.195 0.000 1.158 34 Y CA -0.355 57.851 58.100 0.177 0.000 1.307 34 Y CB -0.093 38.489 38.460 0.203 0.000 1.036 34 Y HN -0.008 nan 8.280 nan 0.000 0.532 35 R N 1.819 122.501 120.500 0.303 0.000 2.489 35 R HA 0.058 4.400 4.340 0.002 0.000 0.287 35 R C 0.313 176.826 176.300 0.354 0.000 1.053 35 R CA -0.132 56.162 56.100 0.324 0.000 1.036 35 R CB 0.350 30.843 30.300 0.322 0.000 0.966 35 R HN 0.336 nan 8.270 nan 0.000 0.432 36 E N 1.247 121.654 120.200 0.346 0.000 2.459 36 E HA -0.067 4.284 4.350 0.002 0.000 0.264 36 E C 1.136 177.993 176.600 0.429 0.000 1.055 36 E CA 0.648 57.241 56.400 0.322 0.000 0.957 36 E CB 0.305 30.135 29.700 0.218 0.000 0.952 36 E HN 0.769 nan 8.360 nan 0.000 0.448 37 G N 3.090 112.088 108.800 0.330 0.000 2.629 37 G HA2 -0.405 3.556 3.960 0.002 0.000 0.335 37 G HA3 -0.405 3.556 3.960 0.002 0.000 0.335 37 G C 0.474 175.537 174.900 0.273 0.000 1.347 37 G CA 0.534 45.825 45.100 0.317 0.000 0.979 37 G HN 0.771 nan 8.290 nan 0.000 0.534 38 D N 1.416 121.933 120.400 0.195 0.000 2.384 38 D HA -0.036 4.606 4.640 0.002 0.000 0.222 38 D C 2.299 178.527 176.300 -0.120 0.000 0.976 38 D CA 1.460 55.447 54.000 -0.021 0.000 0.915 38 D CB -0.741 39.973 40.800 -0.143 0.000 0.896 38 D HN 0.598 nan 8.370 nan 0.000 0.523 39 G N 0.665 109.454 108.800 -0.019 0.000 2.408 39 G HA2 -0.180 3.782 3.960 0.002 0.000 0.217 39 G HA3 -0.180 3.782 3.960 0.002 0.000 0.217 39 G C 0.876 175.963 174.900 0.312 0.000 1.150 39 G CA 0.186 45.325 45.100 0.065 0.000 0.776 39 G HN 0.297 nan 8.290 nan 0.000 0.542 40 S N -0.621 115.270 115.700 0.319 0.000 2.563 40 S HA 0.163 4.634 4.470 0.002 0.000 0.294 40 S C -0.169 174.618 174.600 0.312 0.000 1.279 40 S CA -0.128 58.248 58.200 0.293 0.000 1.069 40 S CB -0.101 63.330 63.200 0.385 0.000 0.828 40 S HN 0.487 nan 8.310 nan 0.000 0.497 41 C N 7.129 126.444 119.300 0.024 0.000 2.481 41 C HA 0.801 5.262 4.460 0.002 0.000 0.324 41 C C -1.281 173.667 174.990 -0.069 0.000 1.170 41 C CA -0.838 58.111 59.018 -0.115 0.000 1.361 41 C CB -0.384 26.881 27.740 -0.793 0.000 1.977 41 C HN 0.837 nan 8.230 nan 0.000 0.459 42 F N 5.040 124.989 119.950 -0.001 0.000 2.561 42 F HA 0.512 5.040 4.527 0.002 0.000 0.321 42 F C -1.518 174.096 175.800 -0.310 0.000 1.065 42 F CA -2.069 55.892 58.000 -0.065 0.000 0.934 42 F CB 1.374 40.364 39.000 -0.018 0.000 1.215 42 F HN 0.338 nan 8.300 nan 0.000 0.471 43 P HA -0.208 nan 4.420 nan 0.000 0.217 43 P C 1.004 178.203 177.300 -0.168 0.000 1.148 43 P CA 1.721 64.521 63.100 -0.499 0.000 0.834 43 P CB 0.039 31.524 31.700 -0.359 0.000 0.783 44 D N -0.740 119.640 120.400 -0.033 0.000 2.392 44 D HA -0.065 4.577 4.640 0.002 0.000 0.228 44 D C 1.120 177.452 176.300 0.054 0.000 1.003 44 D CA 0.659 54.659 54.000 -0.001 0.000 0.917 44 D CB -0.454 40.348 40.800 0.004 0.000 0.890 44 D HN 0.135 nan 8.370 nan 0.000 0.532 45 A N 0.219 123.098 122.820 0.100 0.000 2.423 45 A HA 0.329 4.650 4.320 0.002 0.000 0.246 45 A C 0.747 178.520 177.584 0.314 0.000 1.278 45 A CA -0.445 51.727 52.037 0.225 0.000 0.903 45 A CB -0.068 19.133 19.000 0.335 0.000 0.997 45 A HN 0.210 nan 8.150 nan 0.000 0.510 46 L N 0.613 121.921 121.223 0.142 0.000 2.295 46 L HA 0.314 4.655 4.340 0.002 0.000 0.285 46 L C -0.469 176.363 176.870 -0.063 0.000 1.035 46 L CA -0.930 53.947 54.840 0.062 0.000 0.806 46 L CB 1.398 43.400 42.059 -0.095 0.000 1.214 46 L HN 0.156 nan 8.230 nan 0.000 0.426 47 D N 2.566 122.840 120.400 -0.210 0.000 2.349 47 D HA 0.004 4.645 4.640 0.002 0.000 0.266 47 D C 1.450 177.642 176.300 -0.181 0.000 1.293 47 D CA -0.183 53.739 54.000 -0.130 0.000 0.926 47 D CB 0.849 41.566 40.800 -0.139 0.000 1.090 47 D HN 0.518 nan 8.370 nan 0.000 0.502 48 R N 2.612 122.999 120.500 -0.189 0.000 2.200 48 R HA -0.156 4.185 4.340 0.002 0.000 0.234 48 R C 0.983 177.011 176.300 -0.454 0.000 1.127 48 R CA 1.233 57.117 56.100 -0.361 0.000 0.989 48 R CB -0.459 29.537 30.300 -0.507 0.000 0.869 48 R HN 0.356 nan 8.270 nan 0.000 0.459 49 F N 0.158 120.060 119.950 -0.080 0.000 2.698 49 F HA 0.162 4.690 4.527 0.002 0.000 0.295 49 F C 1.816 177.574 175.800 -0.071 0.000 1.124 49 F CA -0.309 57.653 58.000 -0.062 0.000 1.426 49 F CB -0.096 38.881 39.000 -0.039 0.000 1.120 49 F HN -0.053 nan 8.300 nan 0.000 0.583 50 L N -0.279 120.955 121.223 0.018 0.000 1.989 50 L HA -0.144 4.198 4.340 0.002 0.000 0.211 50 L C 0.920 177.770 176.870 -0.033 0.000 1.071 50 L CA 1.423 56.232 54.840 -0.051 0.000 0.749 50 L CB -0.366 41.542 42.059 -0.252 0.000 0.890 50 L HN 0.088 nan 8.230 nan 0.000 0.431 51 c N -1.995 116.567 118.600 -0.064 0.000 2.407 51 c HA 0.502 5.073 4.570 0.002 0.000 0.366 51 c C 1.948 176.036 174.090 -0.003 0.000 1.213 51 c CA 0.011 56.328 56.329 -0.020 0.000 2.011 51 c CB 1.291 43.782 42.510 -0.032 0.000 2.306 51 c HN 0.609 nan 8.230 nan 0.000 0.527 52 T N -2.189 112.402 114.554 0.061 0.000 3.039 52 T HA 0.118 4.469 4.350 0.002 0.000 0.250 52 T C 0.112 174.794 174.700 -0.030 0.000 1.052 52 T CA 0.877 63.014 62.100 0.061 0.000 1.125 52 T CB -0.201 68.786 68.868 0.199 0.000 0.908 52 T HN 0.764 nan 8.240 nan 0.000 0.473 53 H N -0.095 118.938 119.070 -0.061 0.000 2.667 53 H HA 0.668 5.225 4.556 0.002 0.000 0.353 53 H C -1.066 174.230 175.328 -0.054 0.000 1.072 53 H CA -1.079 54.944 56.048 -0.041 0.000 1.214 53 H CB 1.446 31.185 29.762 -0.038 0.000 1.600 53 H HN 0.214 nan 8.280 nan 0.000 0.527 54 I N 4.383 124.989 120.570 0.059 0.000 2.410 54 I HA 0.315 4.487 4.170 0.002 0.000 0.286 54 I C -0.419 175.712 176.117 0.023 0.000 1.009 54 I CA -0.460 60.845 61.300 0.008 0.000 1.111 54 I CB 1.376 39.368 38.000 -0.013 0.000 1.262 54 I HN 0.408 nan 8.210 nan 0.000 0.443 55 I N 6.162 126.663 120.570 -0.116 0.000 2.336 55 I HA 0.222 4.393 4.170 0.002 0.000 0.292 55 I C -0.640 175.459 176.117 -0.031 0.000 0.991 55 I CA -0.760 60.446 61.300 -0.157 0.000 1.227 55 I CB 1.208 38.844 38.000 -0.606 0.000 1.366 55 I HN 0.468 nan 8.210 nan 0.000 0.466 56 Y N 5.467 125.757 120.300 -0.016 0.000 2.335 56 Y HA 0.263 4.815 4.550 0.002 0.000 0.331 56 Y C 0.033 175.907 175.900 -0.044 0.000 1.094 56 Y CA 0.301 58.439 58.100 0.062 0.000 1.253 56 Y CB 0.993 39.574 38.460 0.202 0.000 1.203 56 Y HN 0.501 nan 8.280 nan 0.000 0.508 57 S N 6.249 121.652 115.700 -0.494 0.000 2.532 57 S HA 0.642 5.113 4.470 0.002 0.000 0.299 57 S C -1.446 172.828 174.600 -0.543 0.000 1.105 57 S CA -0.525 57.266 58.200 -0.683 0.000 1.018 57 S CB 0.689 63.083 63.200 -1.342 0.000 1.021 57 S HN 0.526 nan 8.310 nan 0.000 0.483 58 F N 0.880 120.880 119.950 0.084 0.000 2.640 58 F HA 0.793 5.322 4.527 0.002 0.000 0.324 58 F C 0.285 176.257 175.800 0.287 0.000 1.077 58 F CA -1.023 57.062 58.000 0.141 0.000 0.965 58 F CB 1.325 40.317 39.000 -0.013 0.000 1.351 58 F HN 0.604 nan 8.300 nan 0.000 0.487 59 A N 1.403 124.547 122.820 0.539 0.000 2.312 59 A HA 0.609 4.930 4.320 0.002 0.000 0.328 59 A C -0.567 177.349 177.584 0.552 0.000 1.158 59 A CA -0.514 51.836 52.037 0.522 0.000 0.821 59 A CB 0.902 20.101 19.000 0.331 0.000 1.170 59 A HN 0.720 nan 8.150 nan 0.000 0.490 60 N N -0.033 119.029 118.700 0.605 0.000 2.476 60 N HA 0.589 5.331 4.740 0.002 0.000 0.287 60 N C -0.903 174.783 175.510 0.294 0.000 1.262 60 N CA -0.444 52.957 53.050 0.586 0.000 0.980 60 N CB 0.529 39.213 38.487 0.330 0.000 1.163 60 N HN 0.488 nan 8.380 nan 0.000 0.592 61 I N 0.600 121.287 120.570 0.196 0.000 2.540 61 I HA 0.183 4.354 4.170 0.002 0.000 0.280 61 I C -0.879 175.197 176.117 -0.068 0.000 1.083 61 I CA -0.404 60.906 61.300 0.016 0.000 1.080 61 I CB 1.433 39.312 38.000 -0.201 0.000 1.205 61 I HN 0.210 nan 8.210 nan 0.000 0.459 62 S N 4.248 119.941 115.700 -0.012 0.000 2.501 62 S HA 0.384 4.855 4.470 0.002 0.000 0.301 62 S C 0.527 175.164 174.600 0.062 0.000 1.096 62 S CA -0.538 57.646 58.200 -0.026 0.000 1.063 62 S CB 1.232 64.416 63.200 -0.028 0.000 1.042 62 S HN 0.708 nan 8.310 nan 0.000 0.494 63 N N 2.506 121.228 118.700 0.037 0.000 2.710 63 N HA -0.172 4.569 4.740 0.002 0.000 0.249 63 N C -0.844 174.775 175.510 0.181 0.000 1.059 63 N CA 1.155 54.273 53.050 0.112 0.000 0.720 63 N CB -1.203 37.375 38.487 0.152 0.000 0.983 63 N HN 0.775 nan 8.380 nan 0.000 0.544 64 D N -2.218 118.202 120.400 0.033 0.000 2.837 64 D HA -0.211 4.430 4.640 0.002 0.000 0.230 64 D C -0.322 175.933 176.300 -0.074 0.000 1.152 64 D CA 1.274 55.246 54.000 -0.046 0.000 0.736 64 D CB -1.683 39.072 40.800 -0.076 0.000 1.084 64 D HN 0.691 nan 8.370 nan 0.000 0.429 65 H N -0.580 118.548 119.070 0.096 0.000 2.600 65 H HA 0.522 5.079 4.556 0.002 0.000 0.357 65 H C 0.248 175.641 175.328 0.108 0.000 1.106 65 H CA -0.850 55.275 56.048 0.129 0.000 1.193 65 H CB 1.561 31.369 29.762 0.075 0.000 1.594 65 H HN 0.096 nan 8.280 nan 0.000 0.526 66 I N 2.713 123.409 120.570 0.209 0.000 2.581 66 I HA 0.009 4.180 4.170 0.002 0.000 0.285 66 I C -0.507 175.371 176.117 -0.399 0.000 1.129 66 I CA 0.714 62.007 61.300 -0.013 0.000 1.397 66 I CB -0.192 37.733 38.000 -0.126 0.000 1.399 66 I HN 0.661 nan 8.210 nan 0.000 0.537 67 D N 4.647 124.925 120.400 -0.204 0.000 2.533 67 D HA 0.423 5.064 4.640 0.002 0.000 0.247 67 D C -0.434 175.932 176.300 0.110 0.000 1.056 67 D CA -0.241 53.707 54.000 -0.088 0.000 1.054 67 D CB 1.689 42.530 40.800 0.068 0.000 1.400 67 D HN 0.578 nan 8.370 nan 0.000 0.533 68 T N -1.558 113.187 114.554 0.318 0.000 2.748 68 T HA 0.036 4.387 4.350 0.002 0.000 0.304 68 T C 0.404 175.317 174.700 0.355 0.000 1.041 68 T CA -0.359 61.975 62.100 0.390 0.000 1.033 68 T CB 0.849 69.862 68.868 0.240 0.000 0.995 68 T HN 0.559 nan 8.240 nan 0.000 0.536 69 W N 0.289 121.734 121.300 0.242 0.000 3.517 69 W HA 0.339 5.000 4.660 0.003 0.000 0.234 69 W C 0.365 177.021 176.519 0.229 0.000 0.972 69 W CA 0.086 57.575 57.345 0.240 0.000 2.002 69 W CB -0.002 29.650 29.460 0.319 0.000 1.018 69 W HN 0.673 nan 8.180 nan 0.000 0.712 70 E N 1.615 122.165 120.200 0.582 0.000 2.313 70 E HA 0.031 4.383 4.350 0.002 0.000 0.272 70 E C 1.414 178.137 176.600 0.205 0.000 1.038 70 E CA -0.209 56.455 56.400 0.441 0.000 0.863 70 E CB 0.215 30.137 29.700 0.370 0.000 1.060 70 E HN 0.206 nan 8.360 nan 0.000 0.402 71 W N 4.542 125.972 121.300 0.215 0.000 2.325 71 W HA -0.203 4.458 4.660 0.002 0.000 0.299 71 W C 0.428 177.018 176.519 0.119 0.000 1.215 71 W CA 1.421 58.851 57.345 0.142 0.000 1.244 71 W CB -0.644 28.899 29.460 0.140 0.000 1.140 71 W HN 0.521 nan 8.180 nan 0.000 0.523 72 N N 0.644 118.686 118.700 -1.097 0.000 2.321 72 N HA -0.033 4.709 4.740 0.002 0.000 0.242 72 N C 0.473 175.660 175.510 -0.537 0.000 1.141 72 N CA 0.105 52.551 53.050 -1.006 0.000 0.864 72 N CB -0.604 36.809 38.487 -1.790 0.000 1.100 72 N HN -0.089 nan 8.380 nan 0.000 0.510 73 D N 0.881 121.037 120.400 -0.408 0.000 2.104 73 D HA -0.109 4.532 4.640 0.002 0.000 0.194 73 D C 1.869 177.554 176.300 -1.025 0.000 0.994 73 D CA 0.994 54.653 54.000 -0.570 0.000 0.830 73 D CB 0.106 40.597 40.800 -0.514 0.000 0.959 73 D HN 0.093 nan 8.370 nan 0.000 0.452 74 V N 1.008 120.463 119.914 -0.764 0.000 2.324 74 V HA -0.273 3.848 4.120 0.002 0.000 0.250 74 V C 2.471 178.396 176.094 -0.281 0.000 1.060 74 V CA 2.070 64.048 62.300 -0.537 0.000 1.042 74 V CB -0.971 30.730 31.823 -0.202 0.000 0.650 74 V HN 0.236 nan 8.190 nan 0.000 0.450 75 T N 0.667 115.076 114.554 -0.242 0.000 2.674 75 T HA -0.100 4.251 4.350 0.002 0.000 0.265 75 T C 1.900 176.542 174.700 -0.097 0.000 1.039 75 T CA 1.592 63.612 62.100 -0.134 0.000 1.150 75 T CB -0.347 68.444 68.868 -0.128 0.000 0.864 75 T HN 0.324 nan 8.240 nan 0.000 0.427 76 L N -0.329 120.830 121.223 -0.107 0.000 2.083 76 L HA -0.116 4.225 4.340 0.002 0.000 0.209 76 L C 2.611 179.483 176.870 0.003 0.000 1.083 76 L CA 1.308 56.164 54.840 0.026 0.000 0.752 76 L CB -0.813 41.358 42.059 0.187 0.000 0.899 76 L HN 0.224 nan 8.230 nan 0.000 0.433 77 Y N 0.911 121.040 120.300 -0.285 0.000 2.053 77 Y HA -0.203 4.348 4.550 0.002 0.000 0.277 77 Y C 2.673 178.367 175.900 -0.343 0.000 1.159 77 Y CA 1.133 58.984 58.100 -0.414 0.000 1.125 77 Y CB -1.496 36.722 38.460 -0.403 0.000 0.969 77 Y HN 0.120 nan 8.280 nan 0.000 0.492 78 G N -0.713 108.054 108.800 -0.055 0.000 2.446 78 G HA2 -0.314 3.647 3.960 0.002 0.000 0.217 78 G HA3 -0.314 3.647 3.960 0.002 0.000 0.217 78 G C 1.880 176.721 174.900 -0.098 0.000 1.168 78 G CA 1.005 46.046 45.100 -0.099 0.000 0.771 78 G HN 0.378 nan 8.290 nan 0.000 0.551 79 M N -0.344 119.217 119.600 -0.065 0.000 2.144 79 M HA -0.076 4.405 4.480 0.002 0.000 0.260 79 M C 2.323 178.573 176.300 -0.083 0.000 1.067 79 M CA 1.374 56.641 55.300 -0.055 0.000 1.095 79 M CB -0.076 32.517 32.600 -0.012 0.000 1.365 79 M HN 0.313 nan 8.290 nan 0.000 0.406 80 L N 0.660 121.826 121.223 -0.094 0.000 2.034 80 L HA -0.118 4.223 4.340 0.002 0.000 0.203 80 L C 1.775 178.558 176.870 -0.146 0.000 1.074 80 L CA 1.859 56.633 54.840 -0.112 0.000 0.748 80 L CB -1.015 41.022 42.059 -0.038 0.000 0.905 80 L HN 0.287 nan 8.230 nan 0.000 0.439 81 N N -0.714 117.865 118.700 -0.202 0.000 2.443 81 N HA -0.146 4.595 4.740 0.002 0.000 0.184 81 N C 1.567 176.973 175.510 -0.173 0.000 1.037 81 N CA 1.532 54.447 53.050 -0.226 0.000 0.896 81 N CB -0.446 37.845 38.487 -0.326 0.000 0.959 81 N HN 0.458 nan 8.380 nan 0.000 0.442 82 T N 1.733 116.201 114.554 -0.144 0.000 2.881 82 T HA 0.006 4.357 4.350 0.002 0.000 0.270 82 T C 2.013 176.637 174.700 -0.127 0.000 1.068 82 T CA 0.437 62.467 62.100 -0.118 0.000 1.131 82 T CB -0.082 68.730 68.868 -0.092 0.000 0.871 82 T HN 0.215 nan 8.240 nan 0.000 0.479 83 L N 0.365 121.501 121.223 -0.145 0.000 2.353 83 L HA -0.038 4.304 4.340 0.002 0.000 0.220 83 L C 2.402 179.143 176.870 -0.215 0.000 1.133 83 L CA 1.091 55.825 54.840 -0.178 0.000 0.798 83 L CB -0.415 41.534 42.059 -0.183 0.000 0.922 83 L HN 0.199 nan 8.230 nan 0.000 0.445 84 K N -0.410 119.881 120.400 -0.182 0.000 2.365 84 K HA -0.023 4.298 4.320 0.002 0.000 0.197 84 K C 1.591 178.101 176.600 -0.150 0.000 1.042 84 K CA 0.229 56.410 56.287 -0.177 0.000 0.987 84 K CB -0.005 32.402 32.500 -0.156 0.000 0.779 84 K HN 0.319 nan 8.250 nan 0.000 0.484 85 N N 1.495 120.117 118.700 -0.130 0.000 2.058 85 N HA -0.145 4.596 4.740 0.002 0.000 0.191 85 N C 1.520 176.981 175.510 -0.081 0.000 1.037 85 N CA 1.341 54.334 53.050 -0.094 0.000 0.848 85 N CB -0.111 38.330 38.487 -0.077 0.000 1.021 85 N HN 0.175 nan 8.380 nan 0.000 0.422 86 R N 0.050 120.492 120.500 -0.097 0.000 2.276 86 R HA 0.104 4.445 4.340 0.002 0.000 0.203 86 R C 0.059 176.310 176.300 -0.082 0.000 1.017 86 R CA 0.207 56.280 56.100 -0.046 0.000 1.010 86 R CB 0.063 30.362 30.300 -0.002 0.000 0.900 86 R HN 0.079 nan 8.270 nan 0.000 0.469 87 N N 0.033 118.606 118.700 -0.211 0.000 2.609 87 N HA 0.164 4.906 4.740 0.002 0.000 0.268 87 N C -2.444 172.973 175.510 -0.156 0.000 1.106 87 N CA -2.080 50.828 53.050 -0.237 0.000 0.823 87 N CB 1.821 39.964 38.487 -0.574 0.000 1.263 87 N HN -0.246 nan 8.380 nan 0.000 0.533 88 P HA 0.039 nan 4.420 nan 0.000 0.219 88 P C 0.419 177.669 177.300 -0.084 0.000 1.150 88 P CA 1.008 64.063 63.100 -0.076 0.000 0.814 88 P CB 0.444 32.118 31.700 -0.044 0.000 0.787 89 N N -0.869 117.787 118.700 -0.073 0.000 2.512 89 N HA -0.031 4.710 4.740 0.002 0.000 0.183 89 N C 0.362 175.795 175.510 -0.128 0.000 1.073 89 N CA 0.204 53.208 53.050 -0.077 0.000 0.911 89 N CB -0.711 37.756 38.487 -0.034 0.000 0.964 89 N HN 0.110 nan 8.380 nan 0.000 0.447 90 L N 1.313 122.444 121.223 -0.154 0.000 2.456 90 L HA 0.172 4.513 4.340 0.002 0.000 0.277 90 L C -0.371 176.382 176.870 -0.196 0.000 1.124 90 L CA -0.179 54.549 54.840 -0.186 0.000 0.880 90 L CB 0.054 41.989 42.059 -0.207 0.000 1.192 90 L HN -0.151 nan 8.230 nan 0.000 0.463 91 K N 3.009 123.240 120.400 -0.283 0.000 2.118 91 K HA 0.641 4.962 4.320 0.002 0.000 0.267 91 K C -0.379 176.149 176.600 -0.120 0.000 0.991 91 K CA -0.292 55.848 56.287 -0.246 0.000 0.916 91 K CB 1.507 33.757 32.500 -0.417 0.000 1.041 91 K HN 0.623 nan 8.250 nan 0.000 0.455 92 T N 2.377 116.929 114.554 -0.004 0.000 2.848 92 T HA 0.601 4.952 4.350 0.002 0.000 0.285 92 T C -1.195 173.653 174.700 0.246 0.000 0.995 92 T CA -0.699 61.472 62.100 0.119 0.000 0.970 92 T CB 0.684 69.605 68.868 0.087 0.000 0.976 92 T HN 0.138 nan 8.240 nan 0.000 0.441 93 L N 2.972 124.327 121.223 0.220 0.000 2.354 93 L HA 0.702 5.043 4.340 0.002 0.000 0.269 93 L C -0.841 175.947 176.870 -0.136 0.000 1.005 93 L CA -0.898 54.001 54.840 0.098 0.000 0.819 93 L CB 1.606 43.730 42.059 0.110 0.000 1.311 93 L HN 0.445 nan 8.230 nan 0.000 0.423 94 L N 1.101 122.022 121.223 -0.503 0.000 2.295 94 L HA 0.652 4.993 4.340 0.002 0.000 0.285 94 L C -0.023 176.770 176.870 -0.128 0.000 1.035 94 L CA 0.213 54.641 54.840 -0.686 0.000 0.806 94 L CB 1.656 42.923 42.059 -1.319 0.000 1.214 94 L HN 0.597 nan 8.230 nan 0.000 0.426 95 S N 4.451 120.199 115.700 0.080 0.000 2.422 95 S HA 0.513 4.984 4.470 0.002 0.000 0.298 95 S C -0.728 174.096 174.600 0.373 0.000 1.118 95 S CA -0.551 57.814 58.200 0.275 0.000 1.083 95 S CB 0.764 64.227 63.200 0.438 0.000 0.971 95 S HN 0.676 nan 8.310 nan 0.000 0.478 96 V N 6.275 126.373 119.914 0.306 0.000 2.481 96 V HA 0.866 4.988 4.120 0.002 0.000 0.286 96 V C 0.819 177.014 176.094 0.168 0.000 1.042 96 V CA 1.270 63.724 62.300 0.257 0.000 0.928 96 V CB 0.551 32.526 31.823 0.253 0.000 0.986 96 V HN 1.293 nan 8.190 nan 0.000 0.462 97 G N 4.045 112.803 108.800 -0.070 0.000 2.254 97 G HA2 0.505 4.466 3.960 0.002 0.000 0.193 97 G HA3 0.505 4.466 3.960 0.002 0.000 0.193 97 G C 0.551 175.031 174.900 -0.701 0.000 1.233 97 G CA 0.129 45.000 45.100 -0.381 0.000 1.290 97 G HN 2.570 nan 8.290 nan 0.000 0.517 98 G N -2.262 105.761 108.800 -1.294 0.000 2.612 98 G HA2 0.069 4.031 3.960 0.002 0.000 0.686 98 G HA3 0.069 4.031 3.960 0.002 0.000 0.686 98 G C 0.590 174.924 174.900 -0.943 0.000 1.274 98 G CA 0.498 44.367 45.100 -2.051 0.000 0.849 98 G HN 1.230 nan 8.290 nan 0.000 0.595 99 W N -0.114 120.878 121.300 -0.513 0.000 2.476 99 W HA -0.013 4.648 4.660 0.002 0.000 0.281 99 W C 2.205 178.652 176.519 -0.120 0.000 1.230 99 W CA 1.076 58.278 57.345 -0.238 0.000 1.287 99 W CB -0.237 29.108 29.460 -0.190 0.000 1.108 99 W HN 0.641 nan 8.180 nan 0.000 0.567 100 N N 0.013 118.754 118.700 0.068 0.000 2.461 100 N HA -0.069 4.673 4.740 0.002 0.000 0.188 100 N C 1.324 177.006 175.510 0.287 0.000 1.134 100 N CA 0.022 53.161 53.050 0.148 0.000 0.878 100 N CB -0.335 38.245 38.487 0.155 0.000 0.972 100 N HN -0.059 nan 8.380 nan 0.000 0.456 101 F N 1.211 121.184 119.950 0.038 0.000 2.187 101 F HA 0.168 4.697 4.527 0.002 0.000 0.295 101 F C 1.211 177.044 175.800 0.055 0.000 1.091 101 F CA 0.850 58.914 58.000 0.106 0.000 1.308 101 F CB 0.174 39.155 39.000 -0.032 0.000 1.030 101 F HN -0.038 nan 8.300 nan 0.000 0.487 102 G N 0.378 109.356 108.800 0.297 0.000 3.081 102 G HA2 -0.189 3.773 3.960 0.002 0.000 0.603 102 G HA3 -0.189 3.773 3.960 0.002 0.000 0.603 102 G C 0.666 175.754 174.900 0.314 0.000 1.106 102 G CA 0.200 45.420 45.100 0.201 0.000 1.001 102 G HN 0.756 nan 8.290 nan 0.000 0.445 103 S N 0.588 116.473 115.700 0.309 0.000 2.461 103 S HA -0.248 4.223 4.470 0.002 0.000 0.246 103 S C 2.055 176.857 174.600 0.336 0.000 1.007 103 S CA 1.955 60.403 58.200 0.412 0.000 0.976 103 S CB -0.071 63.406 63.200 0.461 0.000 0.763 103 S HN 0.702 nan 8.310 nan 0.000 0.508 104 Q N 1.859 121.786 119.800 0.213 0.000 1.965 104 Q HA 0.015 4.356 4.340 0.002 0.000 0.200 104 Q C 2.580 178.632 176.000 0.087 0.000 0.981 104 Q CA 1.542 57.424 55.803 0.132 0.000 0.834 104 Q CB -0.566 28.214 28.738 0.070 0.000 0.900 104 Q HN 0.684 nan 8.270 nan 0.000 0.426 105 R N -0.382 120.143 120.500 0.043 0.000 2.083 105 R HA -0.136 4.205 4.340 0.002 0.000 0.237 105 R C 2.269 178.590 176.300 0.034 0.000 1.137 105 R CA 1.233 57.307 56.100 -0.043 0.000 0.951 105 R CB -0.539 29.592 30.300 -0.282 0.000 0.851 105 R HN 0.145 nan 8.270 nan 0.000 0.434 106 F N 1.447 121.422 119.950 0.042 0.000 2.171 106 F HA -0.212 4.316 4.527 0.002 0.000 0.300 106 F C 2.752 178.097 175.800 -0.759 0.000 1.090 106 F CA 1.355 59.033 58.000 -0.537 0.000 1.293 106 F CB -0.672 37.550 39.000 -1.296 0.000 1.013 106 F HN -0.053 nan 8.300 nan 0.000 0.486 107 S N -0.159 115.496 115.700 -0.075 0.000 2.351 107 S HA -0.246 4.225 4.470 0.002 0.000 0.220 107 S C 2.204 176.805 174.600 0.001 0.000 1.035 107 S CA 1.780 60.078 58.200 0.164 0.000 1.031 107 S CB -0.296 63.080 63.200 0.294 0.000 0.928 107 S HN 0.391 nan 8.310 nan 0.000 0.433 108 K N 0.560 120.946 120.400 -0.024 0.000 2.001 108 K HA -0.125 4.196 4.320 0.002 0.000 0.214 108 K C 2.087 178.628 176.600 -0.098 0.000 1.050 108 K CA 2.058 58.307 56.287 -0.063 0.000 0.934 108 K CB -0.569 31.898 32.500 -0.056 0.000 0.718 108 K HN 0.466 nan 8.250 nan 0.000 0.443 109 I N 0.831 121.322 120.570 -0.133 0.000 2.194 109 I HA -0.313 3.858 4.170 0.002 0.000 0.246 109 I C 2.438 178.496 176.117 -0.098 0.000 1.093 109 I CA 1.431 62.633 61.300 -0.163 0.000 1.355 109 I CB -0.426 37.370 38.000 -0.339 0.000 1.046 109 I HN 0.212 nan 8.210 nan 0.000 0.413 110 A N -0.348 122.427 122.820 -0.075 0.000 2.072 110 A HA -0.043 4.279 4.320 0.002 0.000 0.216 110 A C 2.425 179.978 177.584 -0.052 0.000 1.156 110 A CA 1.180 53.244 52.037 0.046 0.000 0.701 110 A CB -0.305 18.826 19.000 0.219 0.000 0.816 110 A HN 0.351 nan 8.150 nan 0.000 0.458 111 S N 0.634 116.177 115.700 -0.261 0.000 2.335 111 S HA -0.071 4.400 4.470 0.002 0.000 0.217 111 S C 1.134 175.638 174.600 -0.161 0.000 1.032 111 S CA 0.260 58.121 58.200 -0.565 0.000 0.985 111 S CB -0.433 62.503 63.200 -0.440 0.000 0.896 111 S HN 0.692 nan 8.310 nan 0.000 0.445 112 N N 1.872 120.520 118.700 -0.087 0.000 2.447 112 N HA 0.024 4.765 4.740 0.002 0.000 0.263 112 N C 0.601 176.113 175.510 0.004 0.000 1.226 112 N CA 0.451 53.485 53.050 -0.026 0.000 0.906 112 N CB 1.020 39.489 38.487 -0.030 0.000 1.060 112 N HN 0.162 nan 8.380 nan 0.000 0.468 113 T N 3.737 118.305 114.554 0.024 0.000 2.777 113 T HA -0.148 4.203 4.350 0.002 0.000 0.266 113 T C 1.597 176.310 174.700 0.022 0.000 1.040 113 T CA 1.361 63.482 62.100 0.034 0.000 1.141 113 T CB 0.047 68.937 68.868 0.037 0.000 0.868 113 T HN 0.574 nan 8.240 nan 0.000 0.444 114 Q N 1.128 120.936 119.800 0.013 0.000 2.016 114 Q HA -0.017 4.324 4.340 0.002 0.000 0.200 114 Q C 2.682 178.683 176.000 0.001 0.000 0.978 114 Q CA 1.464 57.271 55.803 0.008 0.000 0.833 114 Q CB -0.627 28.115 28.738 0.006 0.000 0.895 114 Q HN 0.364 nan 8.270 nan 0.000 0.427 115 S N 0.238 115.935 115.700 -0.005 0.000 2.374 115 S HA -0.269 4.202 4.470 0.002 0.000 0.227 115 S C 1.965 176.575 174.600 0.016 0.000 1.037 115 S CA 1.684 59.874 58.200 -0.016 0.000 1.024 115 S CB -0.173 63.005 63.200 -0.037 0.000 0.861 115 S HN 0.358 nan 8.310 nan 0.000 0.456 116 R N 0.315 120.837 120.500 0.037 0.000 2.073 116 R HA -0.119 4.222 4.340 0.002 0.000 0.234 116 R C 2.483 178.837 176.300 0.090 0.000 1.134 116 R CA 1.764 57.922 56.100 0.097 0.000 0.952 116 R CB -0.312 30.039 30.300 0.086 0.000 0.850 116 R HN 0.253 nan 8.270 nan 0.000 0.433 117 R N 0.369 120.889 120.500 0.034 0.000 2.070 117 R HA -0.069 4.272 4.340 0.002 0.000 0.233 117 R C 1.951 178.236 176.300 -0.024 0.000 1.137 117 R CA 2.592 58.694 56.100 0.002 0.000 0.945 117 R CB -1.062 29.238 30.300 -0.001 0.000 0.845 117 R HN 0.267 nan 8.270 nan 0.000 0.430 118 T N 1.151 115.680 114.554 -0.042 0.000 2.597 118 T HA -0.216 4.136 4.350 0.002 0.000 0.267 118 T C 1.478 176.072 174.700 -0.177 0.000 1.053 118 T CA 1.821 63.833 62.100 -0.148 0.000 1.165 118 T CB -0.648 68.097 68.868 -0.205 0.000 0.863 118 T HN 0.316 nan 8.240 nan 0.000 0.427 119 F N 1.788 121.602 119.950 -0.226 0.000 2.046 119 F HA -0.086 4.443 4.527 0.002 0.000 0.297 119 F C 2.103 177.854 175.800 -0.081 0.000 1.123 119 F CA 0.902 58.799 58.000 -0.172 0.000 1.199 119 F CB -0.785 38.133 39.000 -0.137 0.000 0.972 119 F HN 0.112 nan 8.300 nan 0.000 0.474 120 I N 0.398 120.789 120.570 -0.299 0.000 2.151 120 I HA -0.372 3.799 4.170 0.002 0.000 0.243 120 I C 2.605 178.596 176.117 -0.210 0.000 1.080 120 I CA 1.994 63.075 61.300 -0.365 0.000 1.339 120 I CB -0.652 37.246 38.000 -0.170 0.000 1.039 120 I HN 0.185 nan 8.210 nan 0.000 0.409 121 K N 0.905 121.236 120.400 -0.114 0.000 2.097 121 K HA -0.191 4.131 4.320 0.002 0.000 0.206 121 K C 2.249 178.848 176.600 -0.002 0.000 1.049 121 K CA 1.785 58.051 56.287 -0.035 0.000 0.933 121 K CB -0.057 32.434 32.500 -0.014 0.000 0.717 121 K HN 0.388 nan 8.250 nan 0.000 0.442 122 S N -0.400 115.282 115.700 -0.029 0.000 2.481 122 S HA -0.057 4.414 4.470 0.002 0.000 0.231 122 S C 1.846 176.491 174.600 0.075 0.000 0.996 122 S CA 0.857 59.109 58.200 0.086 0.000 0.942 122 S CB -0.152 63.143 63.200 0.158 0.000 0.768 122 S HN 0.093 nan 8.310 nan 0.000 0.520 123 V N 3.029 122.917 119.914 -0.043 0.000 2.244 123 V HA -0.019 4.103 4.120 0.002 0.000 0.244 123 V C -0.240 175.917 176.094 0.106 0.000 1.042 123 V CA 1.685 63.998 62.300 0.021 0.000 1.006 123 V CB -1.739 30.066 31.823 -0.030 0.000 0.641 123 V HN 0.352 nan 8.190 nan 0.000 0.446 124 P HA -0.138 nan 4.420 nan 0.000 0.216 124 P C -1.430 175.884 177.300 0.024 0.000 1.157 124 P CA 2.169 65.250 63.100 -0.033 0.000 0.880 124 P CB -1.251 30.451 31.700 0.003 0.000 0.791 125 P HA -0.192 nan 4.420 nan 0.000 0.211 125 P C 1.513 178.888 177.300 0.124 0.000 1.179 125 P CA 1.116 64.265 63.100 0.082 0.000 0.910 125 P CB -0.596 31.171 31.700 0.112 0.000 0.785 126 F N -0.086 119.910 119.950 0.077 0.000 2.115 126 F HA -0.252 4.277 4.527 0.002 0.000 0.300 126 F C 1.974 177.905 175.800 0.218 0.000 1.092 126 F CA 1.556 59.665 58.000 0.181 0.000 1.245 126 F CB -0.779 38.360 39.000 0.231 0.000 0.995 126 F HN -0.221 nan 8.300 nan 0.000 0.481 127 L N -0.626 120.785 121.223 0.314 0.000 2.005 127 L HA -0.199 4.142 4.340 0.002 0.000 0.207 127 L C 2.725 179.632 176.870 0.061 0.000 1.072 127 L CA 1.026 56.008 54.840 0.236 0.000 0.744 127 L CB -0.730 41.381 42.059 0.086 0.000 0.895 127 L HN -0.011 nan 8.230 nan 0.000 0.433 128 R N -0.162 120.325 120.500 -0.022 0.000 2.091 128 R HA -0.119 4.222 4.340 0.002 0.000 0.238 128 R C 2.229 178.440 176.300 -0.148 0.000 1.136 128 R CA 1.715 57.764 56.100 -0.084 0.000 0.959 128 R CB -1.475 28.780 30.300 -0.075 0.000 0.856 128 R HN 0.337 nan 8.270 nan 0.000 0.437 129 T N 0.239 114.670 114.554 -0.205 0.000 2.720 129 T HA -0.138 4.214 4.350 0.002 0.000 0.268 129 T C 0.974 175.348 174.700 -0.542 0.000 1.037 129 T CA 1.603 63.466 62.100 -0.394 0.000 1.144 129 T CB -0.207 68.334 68.868 -0.545 0.000 0.864 129 T HN 0.518 nan 8.240 nan 0.000 0.444 130 H N -0.773 118.142 119.070 -0.258 0.000 2.520 130 H HA 0.444 5.001 4.556 0.002 0.000 0.284 130 H C 1.389 176.409 175.328 -0.513 0.000 1.037 130 H CA 0.078 55.925 56.048 -0.334 0.000 1.168 130 H CB 0.293 29.845 29.762 -0.350 0.000 1.497 130 H HN 0.387 nan 8.280 nan 0.000 0.547 131 G N 0.573 109.189 108.800 -0.306 0.000 2.182 131 G HA2 -0.285 3.676 3.960 0.002 0.000 0.248 131 G HA3 -0.285 3.676 3.960 0.002 0.000 0.248 131 G C -0.451 174.182 174.900 -0.445 0.000 1.042 131 G CA -0.301 44.589 45.100 -0.350 0.000 0.775 131 G HN 0.202 nan 8.290 nan 0.000 0.501 132 F N -0.010 119.856 119.950 -0.141 0.000 2.422 132 F HA 0.495 5.024 4.527 0.002 0.000 0.333 132 F C 1.140 176.870 175.800 -0.117 0.000 1.095 132 F CA -0.945 56.976 58.000 -0.132 0.000 1.038 132 F CB 1.540 40.460 39.000 -0.132 0.000 1.156 132 F HN 0.020 nan 8.300 nan 0.000 0.483 133 D N 0.677 121.146 120.400 0.114 0.000 2.340 133 D HA 0.316 4.958 4.640 0.002 0.000 0.220 133 D C 0.727 177.035 176.300 0.013 0.000 1.039 133 D CA 0.448 54.462 54.000 0.023 0.000 0.866 133 D CB 0.416 41.218 40.800 0.004 0.000 0.913 133 D HN 0.658 nan 8.370 nan 0.000 0.523 134 G N -0.350 108.476 108.800 0.044 0.000 2.441 134 G HA2 0.423 4.385 3.960 0.002 0.000 0.294 134 G HA3 0.423 4.385 3.960 0.002 0.000 0.294 134 G C -2.274 172.644 174.900 0.030 0.000 1.393 134 G CA -0.944 44.160 45.100 0.006 0.000 0.796 134 G HN 0.052 nan 8.290 nan 0.000 0.494 135 L N 0.250 121.558 121.223 0.141 0.000 2.346 135 L HA 0.845 5.186 4.340 0.002 0.000 0.276 135 L C -1.222 175.721 176.870 0.122 0.000 1.006 135 L CA -0.647 54.287 54.840 0.157 0.000 0.817 135 L CB 2.160 44.423 42.059 0.340 0.000 1.272 135 L HN 0.594 nan 8.230 nan 0.000 0.421 136 D N 3.725 124.188 120.400 0.104 0.000 2.408 136 D HA 0.350 4.992 4.640 0.002 0.000 0.243 136 D C -1.130 175.279 176.300 0.180 0.000 1.075 136 D CA -0.141 53.926 54.000 0.112 0.000 0.832 136 D CB 1.068 41.962 40.800 0.157 0.000 1.162 136 D HN 0.572 nan 8.370 nan 0.000 0.515 137 L N 3.415 124.723 121.223 0.142 0.000 2.295 137 L HA 0.478 4.819 4.340 0.002 0.000 0.288 137 L C 0.345 177.317 176.870 0.169 0.000 1.079 137 L CA -0.565 54.385 54.840 0.184 0.000 0.830 137 L CB 1.043 43.184 42.059 0.137 0.000 1.200 137 L HN 0.585 nan 8.230 nan 0.000 0.438 138 A N 4.579 127.487 122.820 0.146 0.000 3.290 138 A HA 0.110 4.432 4.320 0.002 0.000 0.297 138 A C -0.503 176.947 177.584 -0.224 0.000 1.285 138 A CA -0.485 51.544 52.037 -0.014 0.000 1.060 138 A CB -0.202 18.862 19.000 0.107 0.000 1.114 138 A HN 0.724 nan 8.150 nan 0.000 0.601 139 W N 2.404 123.415 121.300 -0.481 0.000 2.585 139 W HA 0.462 5.123 4.660 0.002 0.000 0.337 139 W C -1.240 174.866 176.519 -0.687 0.000 1.226 139 W CA -0.803 56.063 57.345 -0.799 0.000 1.463 139 W CB 0.049 28.905 29.460 -1.006 0.000 1.458 139 W HN 0.346 nan 8.180 nan 0.000 0.458 140 L N 8.990 129.979 121.223 -0.389 0.000 2.356 140 L HA 0.331 4.672 4.340 0.002 0.000 0.264 140 L C -1.112 175.592 176.870 -0.277 0.000 1.029 140 L CA -0.665 53.577 54.840 -0.996 0.000 0.897 140 L CB -0.183 40.939 42.059 -1.562 0.000 1.256 140 L HN 0.179 nan 8.230 nan 0.000 0.444 141 Y N 1.174 121.459 120.300 -0.025 0.000 2.588 141 Y HA 0.541 5.092 4.550 0.002 0.000 0.343 141 Y C -2.426 173.151 175.900 -0.538 0.000 1.065 141 Y CA -2.868 55.058 58.100 -0.290 0.000 1.038 141 Y CB 1.520 39.798 38.460 -0.304 0.000 1.297 141 Y HN 0.282 nan 8.280 nan 0.000 0.467 142 P HA 0.139 nan 4.420 nan 0.000 0.269 142 P C 0.048 177.040 177.300 -0.514 0.000 1.209 142 P CA 0.073 62.418 63.100 -1.259 0.000 0.776 142 P CB 0.625 31.316 31.700 -1.682 0.000 0.876 143 G N 1.549 110.202 108.800 -0.243 0.000 2.557 143 G HA2 0.155 4.117 3.960 0.002 0.000 0.292 143 G HA3 0.155 4.117 3.960 0.002 0.000 0.292 143 G C 0.938 175.739 174.900 -0.165 0.000 1.237 143 G CA -0.597 44.422 45.100 -0.135 0.000 0.978 143 G HN 0.559 nan 8.290 nan 0.000 0.498 144 R N -0.760 119.666 120.500 -0.123 0.000 2.127 144 R HA -0.044 4.298 4.340 0.002 0.000 0.238 144 R C 1.734 177.991 176.300 -0.072 0.000 1.134 144 R CA 1.157 57.188 56.100 -0.115 0.000 0.975 144 R CB -0.158 30.090 30.300 -0.087 0.000 0.865 144 R HN 0.450 nan 8.270 nan 0.000 0.447 145 R N 0.281 120.767 120.500 -0.022 0.000 2.299 145 R HA 0.024 4.366 4.340 0.002 0.000 0.197 145 R C 0.358 176.712 176.300 0.090 0.000 0.971 145 R CA 0.643 56.762 56.100 0.032 0.000 1.030 145 R CB 0.205 30.551 30.300 0.076 0.000 0.932 145 R HN 0.383 nan 8.270 nan 0.000 0.477 146 D N 0.612 121.042 120.400 0.050 0.000 2.349 146 D HA -0.015 4.627 4.640 0.002 0.000 0.214 146 D C 1.458 177.755 176.300 -0.005 0.000 1.063 146 D CA 0.196 54.270 54.000 0.122 0.000 0.847 146 D CB 0.435 41.226 40.800 -0.015 0.000 0.933 146 D HN 0.083 nan 8.370 nan 0.000 0.513 147 K N 1.028 121.385 120.400 -0.072 0.000 2.034 147 K HA -0.262 4.059 4.320 0.002 0.000 0.214 147 K C 1.881 178.505 176.600 0.040 0.000 1.051 147 K CA 1.496 57.760 56.287 -0.039 0.000 0.931 147 K CB 0.253 32.719 32.500 -0.057 0.000 0.715 147 K HN -0.161 nan 8.250 nan 0.000 0.446 148 Q N -0.324 119.451 119.800 -0.041 0.000 2.046 148 Q HA -0.114 4.228 4.340 0.002 0.000 0.200 148 Q C 2.127 178.132 176.000 0.008 0.000 0.975 148 Q CA 1.733 57.497 55.803 -0.065 0.000 0.836 148 Q CB -0.463 28.164 28.738 -0.186 0.000 0.896 148 Q HN 0.501 nan 8.270 nan 0.000 0.428 149 H N -1.037 118.117 119.070 0.141 0.000 2.353 149 H HA -0.163 4.394 4.556 0.002 0.000 0.298 149 H C 1.855 177.347 175.328 0.273 0.000 1.103 149 H CA 1.459 57.632 56.048 0.209 0.000 1.293 149 H CB -0.598 29.338 29.762 0.290 0.000 1.372 149 H HN 0.242 nan 8.280 nan 0.000 0.501 150 F N 1.784 121.848 119.950 0.191 0.000 2.171 150 F HA -0.190 4.339 4.527 0.002 0.000 0.300 150 F C 2.322 178.174 175.800 0.086 0.000 1.090 150 F CA 1.483 59.546 58.000 0.105 0.000 1.293 150 F CB -0.346 38.559 39.000 -0.159 0.000 1.013 150 F HN 0.005 nan 8.300 nan 0.000 0.486 151 T N -0.651 113.963 114.554 0.100 0.000 2.674 151 T HA -0.172 4.180 4.350 0.002 0.000 0.265 151 T C 1.912 176.589 174.700 -0.039 0.000 1.039 151 T CA 2.050 64.153 62.100 0.005 0.000 1.150 151 T CB -0.695 68.210 68.868 0.061 0.000 0.864 151 T HN 0.264 nan 8.240 nan 0.000 0.427 152 T N 2.830 117.394 114.554 0.017 0.000 2.580 152 T HA -0.122 4.230 4.350 0.002 0.000 0.265 152 T C 1.917 176.591 174.700 -0.043 0.000 1.063 152 T CA 1.368 63.468 62.100 -0.000 0.000 1.170 152 T CB -0.725 68.188 68.868 0.076 0.000 0.863 152 T HN 0.138 nan 8.240 nan 0.000 0.418 153 L N 1.038 122.278 121.223 0.027 0.000 2.034 153 L HA -0.148 4.193 4.340 0.002 0.000 0.217 153 L C 2.199 178.992 176.870 -0.129 0.000 1.077 153 L CA 1.705 56.558 54.840 0.021 0.000 0.769 153 L CB -0.809 41.346 42.059 0.161 0.000 0.890 153 L HN 0.354 nan 8.230 nan 0.000 0.435 154 I N -0.918 119.500 120.570 -0.253 0.000 2.202 154 I HA -0.305 3.867 4.170 0.002 0.000 0.242 154 I C 2.596 178.533 176.117 -0.301 0.000 1.091 154 I CA 1.574 62.690 61.300 -0.306 0.000 1.368 154 I CB -0.423 37.349 38.000 -0.379 0.000 1.058 154 I HN 0.357 nan 8.210 nan 0.000 0.410 155 K N 1.286 121.477 120.400 -0.349 0.000 2.009 155 K HA -0.230 4.091 4.320 0.002 0.000 0.210 155 K C 1.943 178.281 176.600 -0.437 0.000 1.049 155 K CA 1.829 57.709 56.287 -0.678 0.000 0.929 155 K CB -0.042 32.091 32.500 -0.612 0.000 0.714 155 K HN 0.308 nan 8.250 nan 0.000 0.440 156 E N -0.022 120.012 120.200 -0.276 0.000 2.204 156 E HA -0.187 4.165 4.350 0.002 0.000 0.194 156 E C 1.871 178.323 176.600 -0.248 0.000 0.989 156 E CA 1.024 57.301 56.400 -0.205 0.000 0.824 156 E CB -0.036 29.592 29.700 -0.119 0.000 0.756 156 E HN 0.256 nan 8.360 nan 0.000 0.477 157 M N 1.143 120.549 119.600 -0.324 0.000 2.175 157 M HA -0.117 4.364 4.480 0.002 0.000 0.264 157 M C 1.951 177.792 176.300 -0.766 0.000 1.063 157 M CA 1.586 56.572 55.300 -0.524 0.000 1.119 157 M CB 0.111 32.394 32.600 -0.528 0.000 1.377 157 M HN -0.219 nan 8.290 nan 0.000 0.415 158 K N 0.164 120.248 120.400 -0.526 0.000 2.103 158 K HA 0.119 4.441 4.320 0.002 0.000 0.204 158 K C 1.771 178.254 176.600 -0.194 0.000 1.052 158 K CA 1.502 57.567 56.287 -0.370 0.000 0.945 158 K CB -0.609 31.771 32.500 -0.201 0.000 0.722 158 K HN 0.340 nan 8.250 nan 0.000 0.443 159 A N 0.888 123.590 122.820 -0.198 0.000 1.859 159 A HA -0.248 4.073 4.320 0.002 0.000 0.217 159 A C 2.174 179.732 177.584 -0.043 0.000 1.198 159 A CA 2.194 54.167 52.037 -0.106 0.000 0.629 159 A CB -0.960 17.968 19.000 -0.120 0.000 0.830 159 A HN 0.502 nan 8.150 nan 0.000 0.446 160 E N -0.791 119.372 120.200 -0.062 0.000 2.085 160 E HA -0.174 4.177 4.350 0.002 0.000 0.194 160 E C 1.630 178.359 176.600 0.214 0.000 0.994 160 E CA 1.502 57.929 56.400 0.044 0.000 0.801 160 E CB -0.414 29.300 29.700 0.022 0.000 0.743 160 E HN 0.524 nan 8.360 nan 0.000 0.453 161 F N 0.206 120.129 119.950 -0.045 0.000 2.216 161 F HA -0.065 4.464 4.527 0.002 0.000 0.300 161 F C 2.160 177.950 175.800 -0.016 0.000 1.085 161 F CA 0.644 58.627 58.000 -0.028 0.000 1.326 161 F CB -0.699 38.285 39.000 -0.027 0.000 1.027 161 F HN 0.117 nan 8.300 nan 0.000 0.497 162 I N -0.362 120.313 120.570 0.175 0.000 2.286 162 I HA -0.269 3.903 4.170 0.002 0.000 0.245 162 I C 2.541 178.698 176.117 0.067 0.000 1.104 162 I CA 1.127 62.484 61.300 0.095 0.000 1.397 162 I CB -0.416 37.618 38.000 0.057 0.000 1.072 162 I HN 0.035 nan 8.210 nan 0.000 0.417 163 K N 1.169 121.607 120.400 0.062 0.000 1.985 163 K HA -0.259 4.062 4.320 0.002 0.000 0.210 163 K C 2.155 178.780 176.600 0.042 0.000 1.047 163 K CA 1.631 57.944 56.287 0.042 0.000 0.932 163 K CB -0.235 32.286 32.500 0.035 0.000 0.716 163 K HN 0.081 nan 8.250 nan 0.000 0.439 164 E N 0.136 120.370 120.200 0.057 0.000 2.393 164 E HA -0.186 4.165 4.350 0.002 0.000 0.201 164 E C 0.815 177.422 176.600 0.013 0.000 1.025 164 E CA 1.252 57.672 56.400 0.032 0.000 0.856 164 E CB 0.087 29.806 29.700 0.032 0.000 0.771 164 E HN 0.456 nan 8.360 nan 0.000 0.526 165 A N -0.707 122.127 122.820 0.023 0.000 2.469 165 A HA 0.247 4.568 4.320 0.002 0.000 0.245 165 A C 2.044 179.636 177.584 0.014 0.000 1.221 165 A CA 0.760 52.803 52.037 0.011 0.000 0.946 165 A CB -0.070 18.938 19.000 0.013 0.000 1.049 165 A HN 0.287 nan 8.150 nan 0.000 0.529 166 Q N 1.414 121.226 119.800 0.019 0.000 2.118 166 Q HA -0.221 4.120 4.340 0.002 0.000 0.211 166 Q C 0.428 176.433 176.000 0.009 0.000 0.998 166 Q CA 2.303 58.115 55.803 0.016 0.000 0.872 166 Q CB -2.773 25.974 28.738 0.016 0.000 0.925 166 Q HN 0.687 nan 8.270 nan 0.000 0.414 167 P HA -0.028 nan 4.420 nan 0.000 0.216 167 P C 0.943 178.243 177.300 0.000 0.000 1.150 167 P CA 2.153 65.254 63.100 0.002 0.000 0.843 167 P CB -0.099 31.601 31.700 -0.001 0.000 0.787 168 G N -1.466 107.334 108.800 -0.001 0.000 3.268 168 G HA2 -0.071 3.890 3.960 0.002 0.000 0.220 168 G HA3 -0.071 3.890 3.960 0.002 0.000 0.220 168 G C -0.131 174.765 174.900 -0.007 0.000 0.942 168 G CA -0.605 44.493 45.100 -0.003 0.000 0.918 168 G HN 0.276 nan 8.290 nan 0.000 0.658 169 K N 1.122 121.516 120.400 -0.010 0.000 2.154 169 K HA 0.413 4.734 4.320 0.002 0.000 0.264 169 K C 0.457 177.048 176.600 -0.015 0.000 1.008 169 K CA -0.552 55.724 56.287 -0.018 0.000 0.937 169 K CB 1.036 33.520 32.500 -0.027 0.000 1.002 169 K HN 0.362 nan 8.250 nan 0.000 0.469 170 K N 1.937 122.324 120.400 -0.021 0.000 2.378 170 K HA -0.013 4.309 4.320 0.002 0.000 0.288 170 K C -0.136 176.453 176.600 -0.018 0.000 1.057 170 K CA -0.239 56.040 56.287 -0.014 0.000 0.971 170 K CB 0.638 33.127 32.500 -0.019 0.000 0.975 170 K HN 0.428 nan 8.250 nan 0.000 0.475 171 Q N 3.732 123.533 119.800 0.003 0.000 2.304 171 Q HA -0.029 4.313 4.340 0.002 0.000 0.301 171 Q C -0.539 175.453 176.000 -0.014 0.000 1.063 171 Q CA -0.091 55.718 55.803 0.010 0.000 0.947 171 Q CB 0.510 29.282 28.738 0.057 0.000 1.201 171 Q HN 0.616 nan 8.270 nan 0.000 0.389 172 L N 4.611 125.768 121.223 -0.111 0.000 2.453 172 L HA 0.057 4.398 4.340 0.002 0.000 0.272 172 L C 0.035 176.902 176.870 -0.004 0.000 1.182 172 L CA -0.079 54.611 54.840 -0.250 0.000 0.858 172 L CB 0.178 41.722 42.059 -0.859 0.000 1.120 172 L HN 0.569 nan 8.230 nan 0.000 0.474 173 L N 4.001 125.262 121.223 0.063 0.000 2.371 173 L HA 0.307 4.648 4.340 0.002 0.000 0.272 173 L C -0.343 176.687 176.870 0.267 0.000 1.124 173 L CA -0.368 54.585 54.840 0.188 0.000 0.816 173 L CB 1.133 43.320 42.059 0.214 0.000 1.129 173 L HN 0.388 nan 8.230 nan 0.000 0.448 174 L N 3.291 124.622 121.223 0.181 0.000 2.343 174 L HA 0.515 4.857 4.340 0.002 0.000 0.278 174 L C -0.143 176.605 176.870 -0.204 0.000 0.996 174 L CA 0.186 55.066 54.840 0.067 0.000 0.831 174 L CB 1.502 43.538 42.059 -0.038 0.000 1.232 174 L HN 0.716 nan 8.230 nan 0.000 0.413 175 S N 3.554 119.067 115.700 -0.311 0.000 2.671 175 S HA 1.037 5.508 4.470 0.002 0.000 0.299 175 S C -0.686 173.772 174.600 -0.237 0.000 1.116 175 S CA -0.276 57.568 58.200 -0.593 0.000 0.912 175 S CB 1.993 64.433 63.200 -1.266 0.000 1.130 175 S HN 1.155 nan 8.310 nan 0.000 0.501 176 A N 0.117 122.838 122.820 -0.166 0.000 2.488 176 A HA 0.839 5.160 4.320 0.002 0.000 0.298 176 A C -0.514 177.118 177.584 0.079 0.000 1.044 176 A CA -0.479 51.562 52.037 0.007 0.000 0.693 176 A CB 1.155 20.160 19.000 0.009 0.000 1.272 176 A HN 1.746 nan 8.150 nan 0.000 0.402 177 A N 2.530 125.434 122.820 0.140 0.000 2.269 177 A HA 0.667 4.988 4.320 0.002 0.000 0.302 177 A C -0.393 177.211 177.584 0.034 0.000 1.266 177 A CA -0.120 52.007 52.037 0.150 0.000 0.894 177 A CB -0.262 18.838 19.000 0.165 0.000 1.147 177 A HN 0.814 nan 8.150 nan 0.000 0.537 178 L N 1.921 123.156 121.223 0.021 0.000 2.334 178 L HA 0.488 4.829 4.340 0.002 0.000 0.273 178 L C 0.872 177.866 176.870 0.205 0.000 1.013 178 L CA -0.751 54.080 54.840 -0.015 0.000 0.816 178 L CB 1.958 43.806 42.059 -0.352 0.000 1.278 178 L HN 0.695 nan 8.230 nan 0.000 0.431 179 S N 0.750 116.736 115.700 0.477 0.000 2.568 179 S HA 0.262 4.733 4.470 0.002 0.000 0.282 179 S C 0.811 175.511 174.600 0.166 0.000 1.338 179 S CA 0.191 58.547 58.200 0.261 0.000 1.045 179 S CB 1.208 64.371 63.200 -0.063 0.000 0.873 179 S HN 0.719 nan 8.310 nan 0.000 0.516 180 A N 3.783 126.627 122.820 0.040 0.000 2.308 180 A HA 0.436 4.757 4.320 0.002 0.000 0.217 180 A C 1.030 178.800 177.584 0.311 0.000 1.216 180 A CA 0.252 52.387 52.037 0.164 0.000 0.864 180 A CB -0.459 18.601 19.000 0.100 0.000 0.902 180 A HN 0.941 nan 8.150 nan 0.000 0.499 181 G N -0.205 108.686 108.800 0.153 0.000 2.355 181 G HA2 0.324 4.286 3.960 0.002 0.000 0.276 181 G HA3 0.324 4.286 3.960 0.002 0.000 0.276 181 G C 0.678 175.636 174.900 0.096 0.000 1.198 181 G CA -0.142 45.062 45.100 0.174 0.000 0.876 181 G HN 0.353 nan 8.290 nan 0.000 0.478 182 K N 2.061 122.503 120.400 0.070 0.000 2.034 182 K HA -0.184 4.137 4.320 0.002 0.000 0.214 182 K C 2.449 178.975 176.600 -0.123 0.000 1.051 182 K CA 1.867 58.087 56.287 -0.113 0.000 0.931 182 K CB -0.198 31.905 32.500 -0.662 0.000 0.715 182 K HN 0.364 nan 8.250 nan 0.000 0.446 183 V N 0.962 120.793 119.914 -0.138 0.000 2.231 183 V HA -0.319 3.802 4.120 0.002 0.000 0.248 183 V C 2.327 178.314 176.094 -0.180 0.000 1.054 183 V CA 2.546 64.763 62.300 -0.139 0.000 1.015 183 V CB -0.998 30.758 31.823 -0.111 0.000 0.638 183 V HN 0.495 nan 8.190 nan 0.000 0.444 184 T N 0.236 114.650 114.554 -0.234 0.000 2.720 184 T HA -0.127 4.224 4.350 0.002 0.000 0.268 184 T C 1.810 176.229 174.700 -0.469 0.000 1.037 184 T CA 1.878 63.742 62.100 -0.394 0.000 1.144 184 T CB -0.352 68.204 68.868 -0.520 0.000 0.864 184 T HN 0.365 nan 8.240 nan 0.000 0.444 185 I N 1.351 121.776 120.570 -0.242 0.000 2.208 185 I HA -0.190 3.981 4.170 0.002 0.000 0.245 185 I C 2.276 178.343 176.117 -0.083 0.000 1.097 185 I CA 1.242 62.487 61.300 -0.090 0.000 1.363 185 I CB -0.409 37.723 38.000 0.220 0.000 1.051 185 I HN 0.150 nan 8.210 nan 0.000 0.413 186 D N 0.378 120.755 120.400 -0.038 0.000 2.144 186 D HA -0.127 4.515 4.640 0.002 0.000 0.200 186 D C 2.374 178.612 176.300 -0.103 0.000 0.978 186 D CA 1.843 55.828 54.000 -0.025 0.000 0.833 186 D CB -0.106 40.687 40.800 -0.012 0.000 0.961 186 D HN 0.386 nan 8.370 nan 0.000 0.470 187 S N -0.896 114.696 115.700 -0.181 0.000 2.458 187 S HA 0.070 4.541 4.470 0.002 0.000 0.223 187 S C 1.914 176.353 174.600 -0.268 0.000 1.019 187 S CA 0.390 58.472 58.200 -0.196 0.000 0.937 187 S CB 0.306 63.390 63.200 -0.194 0.000 0.788 187 S HN -0.013 nan 8.310 nan 0.000 0.511 188 S N -0.160 115.270 115.700 -0.451 0.000 2.506 188 S HA 0.403 4.874 4.470 0.002 0.000 0.219 188 S C -0.667 173.680 174.600 -0.421 0.000 1.031 188 S CA -0.304 57.536 58.200 -0.600 0.000 0.911 188 S CB -0.008 62.601 63.200 -0.985 0.000 0.812 188 S HN 0.551 nan 8.310 nan 0.000 0.497 189 Y N 1.544 121.740 120.300 -0.172 0.000 2.409 189 Y HA 0.545 5.096 4.550 0.002 0.000 0.339 189 Y C -0.060 175.822 175.900 -0.030 0.000 1.033 189 Y CA -2.409 55.646 58.100 -0.075 0.000 1.094 189 Y CB 0.546 38.970 38.460 -0.060 0.000 1.210 189 Y HN -0.075 nan 8.280 nan 0.000 0.456 190 D N 3.622 124.141 120.400 0.198 0.000 2.930 190 D HA 0.165 4.807 4.640 0.002 0.000 0.304 190 D C 1.201 177.535 176.300 0.058 0.000 1.298 190 D CA 0.011 54.061 54.000 0.084 0.000 0.949 190 D CB 0.160 40.999 40.800 0.066 0.000 1.013 190 D HN 0.429 nan 8.370 nan 0.000 0.510 191 I N 1.362 121.960 120.570 0.046 0.000 2.141 191 I HA -0.400 3.772 4.170 0.002 0.000 0.243 191 I C 2.402 178.493 176.117 -0.043 0.000 1.035 191 I CA 1.518 62.811 61.300 -0.012 0.000 1.302 191 I CB -1.544 36.421 38.000 -0.058 0.000 1.006 191 I HN 0.269 nan 8.210 nan 0.000 0.413 192 A N 0.259 123.048 122.820 -0.053 0.000 1.873 192 A HA -0.291 4.031 4.320 0.002 0.000 0.218 192 A C 2.353 179.889 177.584 -0.080 0.000 1.193 192 A CA 2.489 54.488 52.037 -0.064 0.000 0.629 192 A CB -0.578 18.388 19.000 -0.056 0.000 0.826 192 A HN 0.297 nan 8.150 nan 0.000 0.447 193 K N 0.022 120.385 120.400 -0.062 0.000 1.967 193 K HA -0.067 4.255 4.320 0.002 0.000 0.212 193 K C 1.884 178.399 176.600 -0.142 0.000 1.044 193 K CA 1.615 57.851 56.287 -0.085 0.000 0.942 193 K CB -0.742 31.754 32.500 -0.006 0.000 0.726 193 K HN 0.697 nan 8.250 nan 0.000 0.440 194 I N -1.443 119.097 120.570 -0.050 0.000 2.502 194 I HA -0.222 3.949 4.170 0.002 0.000 0.258 194 I C 1.393 177.446 176.117 -0.107 0.000 1.172 194 I CA 1.544 62.812 61.300 -0.053 0.000 1.430 194 I CB -0.266 37.702 38.000 -0.054 0.000 1.086 194 I HN -0.098 nan 8.210 nan 0.000 0.440 195 S N 0.691 116.321 115.700 -0.116 0.000 2.453 195 S HA -0.089 4.383 4.470 0.002 0.000 0.231 195 S C 1.878 176.397 174.600 -0.134 0.000 1.005 195 S CA 1.041 59.181 58.200 -0.100 0.000 0.949 195 S CB -0.143 63.012 63.200 -0.075 0.000 0.774 195 S HN 0.648 nan 8.310 nan 0.000 0.510 196 Q N 0.096 119.742 119.800 -0.257 0.000 2.096 196 Q HA -0.040 4.301 4.340 0.002 0.000 0.197 196 Q C 1.724 177.572 176.000 -0.254 0.000 0.964 196 Q CA 0.998 56.619 55.803 -0.303 0.000 0.838 196 Q CB -0.211 28.242 28.738 -0.475 0.000 0.906 196 Q HN 0.615 nan 8.270 nan 0.000 0.444 197 H N 0.221 119.253 119.070 -0.064 0.000 2.403 197 H HA 0.097 4.654 4.556 0.002 0.000 0.298 197 H C 0.763 176.037 175.328 -0.091 0.000 1.059 197 H CA 0.459 56.457 56.048 -0.082 0.000 1.363 197 H CB -0.116 29.576 29.762 -0.116 0.000 1.410 197 H HN 0.128 nan 8.280 nan 0.000 0.528 198 L N 1.850 123.068 121.223 -0.009 0.000 2.397 198 L HA -0.001 4.340 4.340 0.002 0.000 0.271 198 L C 1.381 178.234 176.870 -0.028 0.000 1.148 198 L CA -0.191 54.612 54.840 -0.063 0.000 0.825 198 L CB 0.873 42.868 42.059 -0.108 0.000 1.117 198 L HN 0.046 nan 8.230 nan 0.000 0.456 199 D N 1.897 122.274 120.400 -0.038 0.000 2.183 199 D HA -0.003 4.639 4.640 0.002 0.000 0.203 199 D C -0.224 176.198 176.300 0.204 0.000 0.969 199 D CA 1.358 55.407 54.000 0.081 0.000 0.842 199 D CB 0.336 41.218 40.800 0.137 0.000 0.957 199 D HN 0.341 nan 8.370 nan 0.000 0.484 200 F N -0.460 119.504 119.950 0.024 0.000 2.725 200 F HA 0.370 4.899 4.527 0.003 0.000 0.311 200 F C -1.782 174.031 175.800 0.021 0.000 1.121 200 F CA -1.708 56.299 58.000 0.012 0.000 0.978 200 F CB 0.345 39.339 39.000 -0.011 0.000 1.274 200 F HN -0.258 nan 8.300 nan 0.000 0.440 201 I N 0.645 121.366 120.570 0.252 0.000 2.433 201 I HA 0.716 4.887 4.170 0.002 0.000 0.292 201 I C -0.814 175.469 176.117 0.276 0.000 1.001 201 I CA -0.873 60.518 61.300 0.153 0.000 1.119 201 I CB 1.986 40.008 38.000 0.035 0.000 1.289 201 I HN 0.572 nan 8.210 nan 0.000 0.438 202 S N 6.824 122.703 115.700 0.299 0.000 2.410 202 S HA 0.432 4.903 4.470 0.002 0.000 0.304 202 S C -0.170 174.552 174.600 0.204 0.000 1.095 202 S CA -0.473 57.919 58.200 0.320 0.000 1.089 202 S CB 0.708 64.193 63.200 0.474 0.000 0.968 202 S HN 0.626 nan 8.310 nan 0.000 0.480 203 I N 4.494 125.158 120.570 0.157 0.000 2.337 203 I HA 0.236 4.407 4.170 0.002 0.000 0.291 203 I C 0.027 176.158 176.117 0.022 0.000 1.046 203 I CA -0.648 60.709 61.300 0.095 0.000 1.324 203 I CB 0.456 38.521 38.000 0.108 0.000 1.409 203 I HN 0.629 nan 8.210 nan 0.000 0.494 204 M N 7.304 126.844 119.600 -0.099 0.000 3.445 204 M HA 0.042 4.523 4.480 0.002 0.000 0.224 204 M C 0.624 176.424 176.300 -0.833 0.000 1.551 204 M CA 0.061 55.039 55.300 -0.538 0.000 1.671 204 M CB -0.670 31.684 32.600 -0.410 0.000 1.159 204 M HN 0.586 nan 8.290 nan 0.000 0.547 205 T N 0.128 114.399 114.554 -0.472 0.000 4.508 205 T HA 0.270 4.621 4.350 0.002 0.000 0.232 205 T C -0.500 174.124 174.700 -0.127 0.000 1.027 205 T CA -0.281 61.721 62.100 -0.164 0.000 0.999 205 T CB -1.062 67.919 68.868 0.188 0.000 1.402 205 T HN 0.530 nan 8.240 nan 0.000 1.003 206 Y N -2.869 117.244 120.300 -0.311 0.000 2.853 206 Y HA 0.560 5.111 4.550 0.002 0.000 0.326 206 Y C -0.237 175.527 175.900 -0.226 0.000 1.384 206 Y CA -1.892 56.127 58.100 -0.134 0.000 1.077 206 Y CB -0.043 38.502 38.460 0.142 0.000 1.395 206 Y HN 0.108 nan 8.280 nan 0.000 0.451 207 D N -0.330 120.446 120.400 0.626 0.000 2.870 207 D HA -0.193 4.448 4.640 0.002 0.000 0.228 207 D C 0.157 176.573 176.300 0.193 0.000 1.147 207 D CA 1.048 55.282 54.000 0.390 0.000 0.757 207 D CB -1.180 39.799 40.800 0.297 0.000 1.091 207 D HN 0.542 nan 8.370 nan 0.000 0.429 208 F N -0.531 119.636 119.950 0.362 0.000 2.615 208 F HA 0.062 4.590 4.527 0.002 0.000 0.297 208 F C 1.358 177.320 175.800 0.269 0.000 1.124 208 F CA 0.535 58.691 58.000 0.260 0.000 1.451 208 F CB 0.174 39.296 39.000 0.203 0.000 1.103 208 F HN 0.091 nan 8.300 nan 0.000 0.569 209 H N -0.617 118.684 119.070 0.384 0.000 2.970 209 H HA 0.541 5.099 4.556 0.003 0.000 0.315 209 H C 0.109 175.576 175.328 0.232 0.000 0.992 209 H CA -0.602 55.578 56.048 0.219 0.000 1.363 209 H CB 0.594 30.477 29.762 0.202 0.000 1.532 209 H HN 0.073 nan 8.280 nan 0.000 0.514 210 G N 1.889 110.606 108.800 -0.138 0.000 2.412 210 G HA2 0.434 4.395 3.960 0.002 0.000 0.318 210 G HA3 0.434 4.395 3.960 0.002 0.000 0.318 210 G C 0.868 175.692 174.900 -0.128 0.000 1.146 210 G CA -0.193 44.922 45.100 0.026 0.000 0.882 210 G HN 0.804 nan 8.290 nan 0.000 0.501 211 A N 1.553 124.547 122.820 0.289 0.000 1.986 211 A HA -0.109 4.212 4.320 0.002 0.000 0.220 211 A C 1.966 179.560 177.584 0.017 0.000 1.171 211 A CA 1.938 54.147 52.037 0.286 0.000 0.640 211 A CB -0.826 18.360 19.000 0.310 0.000 0.811 211 A HN 1.009 nan 8.150 nan 0.000 0.451 212 W N 0.665 121.980 121.300 0.025 0.000 2.341 212 W HA -0.205 4.457 4.660 0.003 0.000 0.283 212 W C 1.461 177.934 176.519 -0.078 0.000 1.215 212 W CA 1.035 58.364 57.345 -0.027 0.000 1.211 212 W CB -0.750 28.692 29.460 -0.032 0.000 1.131 212 W HN 0.333 nan 8.180 nan 0.000 0.552 213 R N 1.079 120.946 120.500 -1.055 0.000 2.189 213 R HA 0.036 4.377 4.340 0.002 0.000 0.223 213 R C 2.096 178.129 176.300 -0.445 0.000 1.092 213 R CA 1.229 56.722 56.100 -1.010 0.000 0.989 213 R CB -0.873 28.619 30.300 -1.347 0.000 0.876 213 R HN 0.388 nan 8.270 nan 0.000 0.457 214 G N 1.321 109.924 108.800 -0.328 0.000 2.143 214 G HA2 -0.288 3.674 3.960 0.002 0.000 0.249 214 G HA3 -0.288 3.674 3.960 0.002 0.000 0.249 214 G C 0.203 174.937 174.900 -0.276 0.000 0.981 214 G CA 0.640 45.610 45.100 -0.217 0.000 0.665 214 G HN 0.521 nan 8.290 nan 0.000 0.528 215 T N -2.383 111.946 114.554 -0.375 0.000 2.868 215 T HA 0.713 5.065 4.350 0.002 0.000 0.306 215 T C 0.050 174.295 174.700 -0.759 0.000 1.224 215 T CA 0.365 62.197 62.100 -0.447 0.000 1.012 215 T CB 1.712 70.383 68.868 -0.328 0.000 1.221 215 T HN 1.347 nan 8.240 nan 0.000 0.499 216 T N -0.714 113.212 114.554 -1.046 0.000 2.926 216 T HA 0.598 4.949 4.350 0.002 0.000 0.307 216 T C 0.551 174.349 174.700 -1.503 0.000 1.059 216 T CA -0.135 60.939 62.100 -1.710 0.000 1.122 216 T CB 0.424 67.925 68.868 -2.278 0.000 0.972 216 T HN 1.526 nan 8.240 nan 0.000 0.545 217 G N 0.829 108.747 108.800 -1.469 0.000 2.716 217 G HA2 0.346 4.307 3.960 0.002 0.000 0.299 217 G HA3 0.346 4.307 3.960 0.002 0.000 0.299 217 G C -1.338 173.485 174.900 -0.129 0.000 1.450 217 G CA -0.860 43.547 45.100 -1.155 0.000 0.968 217 G HN 0.989 nan 8.290 nan 0.000 0.566 218 H N 1.054 120.205 119.070 0.135 0.000 2.803 218 H HA 0.082 4.639 4.556 0.002 0.000 0.330 218 H C 1.503 177.011 175.328 0.300 0.000 1.057 218 H CA 0.715 56.959 56.048 0.327 0.000 1.458 218 H CB 1.084 30.973 29.762 0.212 0.000 1.470 218 H HN 0.833 nan 8.280 nan 0.000 0.560 219 H N 1.356 120.603 119.070 0.296 0.000 2.551 219 H HA 0.127 4.684 4.556 0.002 0.000 0.266 219 H C 0.228 175.871 175.328 0.524 0.000 0.977 219 H CA 0.427 56.717 56.048 0.403 0.000 1.163 219 H CB 0.575 30.495 29.762 0.263 0.000 1.381 219 H HN 0.238 nan 8.280 nan 0.000 0.581 220 S N 1.325 117.075 115.700 0.084 0.000 2.407 220 S HA 0.308 4.780 4.470 0.002 0.000 0.166 220 S C -2.978 171.672 174.600 0.084 0.000 1.445 220 S CA -1.315 56.961 58.200 0.126 0.000 1.260 220 S CB 0.001 63.066 63.200 -0.225 0.000 1.401 220 S HN 0.164 nan 8.310 nan 0.000 0.379 221 P HA 0.209 nan 4.420 nan 0.000 0.278 221 P C 0.796 177.943 177.300 -0.255 0.000 1.238 221 P CA -0.665 62.321 63.100 -0.190 0.000 0.794 221 P CB 0.822 32.460 31.700 -0.103 0.000 0.955 222 L N 2.805 123.820 121.223 -0.346 0.000 2.044 222 L HA 0.176 4.517 4.340 0.002 0.000 0.205 222 L C 0.260 176.583 176.870 -0.911 0.000 1.075 222 L CA 1.874 56.318 54.840 -0.661 0.000 0.747 222 L CB -0.697 40.947 42.059 -0.691 0.000 0.903 222 L HN 0.239 nan 8.230 nan 0.000 0.435 223 F N -2.201 117.629 119.950 -0.200 0.000 2.661 223 F HA 0.412 4.940 4.527 0.002 0.000 0.347 223 F C 1.669 177.390 175.800 -0.133 0.000 1.086 223 F CA -0.754 57.156 58.000 -0.149 0.000 1.016 223 F CB 0.551 39.496 39.000 -0.091 0.000 1.368 223 F HN -0.322 nan 8.300 nan 0.000 0.505 224 R N 0.616 121.183 120.500 0.112 0.000 2.120 224 R HA 0.178 4.520 4.340 0.002 0.000 0.234 224 R C 0.887 177.191 176.300 0.006 0.000 1.123 224 R CA 1.346 57.445 56.100 -0.002 0.000 0.975 224 R CB -0.543 29.742 30.300 -0.025 0.000 0.866 224 R HN 1.010 nan 8.270 nan 0.000 0.446 225 G N 0.139 108.965 108.800 0.044 0.000 2.593 225 G HA2 -0.378 3.583 3.960 0.002 0.000 0.237 225 G HA3 -0.378 3.583 3.960 0.002 0.000 0.237 225 G C -0.964 173.929 174.900 -0.013 0.000 1.312 225 G CA 0.103 45.213 45.100 0.017 0.000 0.896 225 G HN 0.542 nan 8.290 nan 0.000 0.574 226 Q N 0.321 120.112 119.800 -0.015 0.000 2.269 226 Q HA 0.066 4.407 4.340 0.002 0.000 0.300 226 Q C 1.479 177.454 176.000 -0.041 0.000 1.070 226 Q CA 0.806 56.593 55.803 -0.026 0.000 0.957 226 Q CB 0.316 29.042 28.738 -0.021 0.000 1.131 226 Q HN 0.610 nan 8.270 nan 0.000 0.377 227 E N 3.437 123.610 120.200 -0.045 0.000 2.118 227 E HA -0.235 4.116 4.350 0.002 0.000 0.195 227 E C 0.516 177.077 176.600 -0.066 0.000 0.992 227 E CA 1.340 57.705 56.400 -0.058 0.000 0.804 227 E CB 0.365 30.033 29.700 -0.053 0.000 0.741 227 E HN 0.713 nan 8.360 nan 0.000 0.458 228 D N -0.208 120.158 120.400 -0.056 0.000 2.123 228 D HA -0.072 4.570 4.640 0.002 0.000 0.200 228 D C 1.667 177.926 176.300 -0.069 0.000 0.976 228 D CA 1.052 55.016 54.000 -0.060 0.000 0.831 228 D CB -0.094 40.676 40.800 -0.050 0.000 0.974 228 D HN 0.151 nan 8.370 nan 0.000 0.469 229 A N 0.820 123.601 122.820 -0.065 0.000 2.216 229 A HA -0.009 4.312 4.320 0.002 0.000 0.214 229 A C 1.195 178.727 177.584 -0.087 0.000 1.160 229 A CA 0.474 52.465 52.037 -0.076 0.000 0.725 229 A CB -0.218 18.745 19.000 -0.062 0.000 0.784 229 A HN 0.256 nan 8.150 nan 0.000 0.472 230 S N -1.097 114.552 115.700 -0.085 0.000 2.578 230 S HA 0.574 5.045 4.470 0.002 0.000 0.283 230 S C -1.734 172.804 174.600 -0.104 0.000 1.195 230 S CA -1.056 57.090 58.200 -0.090 0.000 1.050 230 S CB 1.513 64.651 63.200 -0.103 0.000 1.012 230 S HN 0.070 nan 8.310 nan 0.000 0.511 231 P HA 0.217 nan 4.420 nan 0.000 0.212 231 P C -0.247 176.960 177.300 -0.154 0.000 1.171 231 P CA 0.635 63.670 63.100 -0.109 0.000 0.892 231 P CB 0.040 31.680 31.700 -0.099 0.000 0.769 232 D N -1.105 119.190 120.400 -0.174 0.000 2.340 232 D HA 0.126 4.768 4.640 0.002 0.000 0.251 232 D C 0.756 176.768 176.300 -0.480 0.000 1.080 232 D CA -0.298 53.506 54.000 -0.326 0.000 0.971 232 D CB 1.432 42.103 40.800 -0.215 0.000 1.137 232 D HN -0.146 nan 8.370 nan 0.000 0.475 233 R N 0.684 120.636 120.500 -0.913 0.000 2.280 233 R HA 0.026 4.368 4.340 0.002 0.000 0.195 233 R C 0.621 176.403 176.300 -0.864 0.000 0.935 233 R CA 0.657 56.255 56.100 -0.837 0.000 1.033 233 R CB 0.138 29.880 30.300 -0.930 0.000 0.964 233 R HN 0.313 nan 8.270 nan 0.000 0.489 234 F N -1.313 118.316 119.950 -0.535 0.000 2.682 234 F HA 0.409 4.937 4.527 0.003 0.000 0.308 234 F C 0.537 176.089 175.800 -0.414 0.000 1.093 234 F CA -0.580 56.952 58.000 -0.779 0.000 1.244 234 F CB 0.607 38.944 39.000 -1.106 0.000 1.052 234 F HN -0.208 nan 8.300 nan 0.000 0.573 235 S N 2.229 117.803 115.700 -0.211 0.000 3.811 235 S HA 0.208 4.679 4.470 0.002 0.000 0.205 235 S C -0.297 173.776 174.600 -0.878 0.000 1.445 235 S CA -0.378 57.642 58.200 -0.300 0.000 1.097 235 S CB -1.472 61.762 63.200 0.057 0.000 1.350 235 S HN 0.619 nan 8.310 nan 0.000 0.471 236 N N -2.406 115.550 118.700 -1.240 0.000 2.484 236 N HA 0.302 5.044 4.740 0.002 0.000 0.269 236 N C 0.427 175.471 175.510 -0.777 0.000 1.237 236 N CA -0.901 51.558 53.050 -0.985 0.000 0.838 236 N CB 0.258 38.513 38.487 -0.386 0.000 1.593 236 N HN -0.188 nan 8.380 nan 0.000 0.485 237 T N -0.578 113.732 114.554 -0.407 0.000 2.635 237 T HA -0.252 4.099 4.350 0.002 0.000 0.267 237 T C 1.035 175.608 174.700 -0.211 0.000 1.040 237 T CA 2.143 64.157 62.100 -0.144 0.000 1.156 237 T CB -0.670 68.064 68.868 -0.223 0.000 0.863 237 T HN 0.809 nan 8.240 nan 0.000 0.430 238 D N -0.079 120.059 120.400 -0.438 0.000 2.126 238 D HA -0.210 4.432 4.640 0.002 0.000 0.190 238 D C 1.881 178.219 176.300 0.062 0.000 1.001 238 D CA 1.477 55.314 54.000 -0.271 0.000 0.841 238 D CB -0.408 40.265 40.800 -0.212 0.000 0.949 238 D HN 0.515 nan 8.370 nan 0.000 0.446 239 Y N 0.592 120.879 120.300 -0.022 0.000 2.128 239 Y HA -0.184 4.367 4.550 0.002 0.000 0.284 239 Y C 2.244 178.223 175.900 0.132 0.000 1.154 239 Y CA 2.256 60.396 58.100 0.068 0.000 1.149 239 Y CB -0.793 37.693 38.460 0.043 0.000 0.976 239 Y HN 0.078 nan 8.280 nan 0.000 0.505 240 A N -0.265 122.679 122.820 0.207 0.000 1.859 240 A HA -0.225 4.097 4.320 0.002 0.000 0.217 240 A C 2.358 180.020 177.584 0.130 0.000 1.198 240 A CA 2.530 54.706 52.037 0.232 0.000 0.629 240 A CB -1.492 17.727 19.000 0.364 0.000 0.830 240 A HN 0.359 nan 8.150 nan 0.000 0.446 241 V N -0.047 119.948 119.914 0.135 0.000 2.252 241 V HA -0.261 3.860 4.120 0.002 0.000 0.249 241 V C 2.829 178.975 176.094 0.087 0.000 1.056 241 V CA 2.297 64.683 62.300 0.144 0.000 1.022 241 V CB -1.593 30.391 31.823 0.267 0.000 0.641 241 V HN 0.656 nan 8.190 nan 0.000 0.445 242 G N -1.923 106.919 108.800 0.069 0.000 2.418 242 G HA2 -0.323 3.638 3.960 0.002 0.000 0.217 242 G HA3 -0.323 3.638 3.960 0.002 0.000 0.217 242 G C 1.551 176.427 174.900 -0.039 0.000 1.158 242 G CA 1.074 46.185 45.100 0.017 0.000 0.771 242 G HN 0.512 nan 8.290 nan 0.000 0.545 243 Y N 0.731 120.829 120.300 -0.337 0.000 2.128 243 Y HA -0.055 4.496 4.550 0.002 0.000 0.284 243 Y C 2.845 178.659 175.900 -0.145 0.000 1.154 243 Y CA 1.773 59.656 58.100 -0.362 0.000 1.149 243 Y CB -0.369 37.758 38.460 -0.554 0.000 0.976 243 Y HN 0.187 nan 8.280 nan 0.000 0.505 244 M N -0.942 118.608 119.600 -0.083 0.000 2.086 244 M HA -0.238 4.244 4.480 0.002 0.000 0.261 244 M C 2.147 178.380 176.300 -0.112 0.000 1.067 244 M CA 1.702 56.930 55.300 -0.120 0.000 1.116 244 M CB -0.344 32.255 32.600 -0.002 0.000 1.348 244 M HN 0.314 nan 8.290 nan 0.000 0.407 245 L N -0.669 120.520 121.223 -0.056 0.000 1.971 245 L HA -0.285 4.057 4.340 0.002 0.000 0.215 245 L C 2.456 179.283 176.870 -0.071 0.000 1.072 245 L CA 1.659 56.473 54.840 -0.043 0.000 0.758 245 L CB -0.731 41.318 42.059 -0.015 0.000 0.889 245 L HN 0.244 nan 8.230 nan 0.000 0.433 246 R N -0.120 120.331 120.500 -0.082 0.000 2.127 246 R HA -0.139 4.202 4.340 0.002 0.000 0.238 246 R C 2.097 178.315 176.300 -0.136 0.000 1.134 246 R CA 1.114 57.164 56.100 -0.084 0.000 0.975 246 R CB -0.362 29.908 30.300 -0.050 0.000 0.865 246 R HN 0.331 nan 8.270 nan 0.000 0.447 247 L N -0.654 120.430 121.223 -0.233 0.000 2.610 247 L HA 0.063 4.404 4.340 0.002 0.000 0.232 247 L C 1.068 177.852 176.870 -0.142 0.000 1.149 247 L CA 0.679 55.370 54.840 -0.248 0.000 0.872 247 L CB 0.104 41.928 42.059 -0.391 0.000 0.992 247 L HN 0.590 nan 8.230 nan 0.000 0.447 248 G N -0.730 108.008 108.800 -0.105 0.000 2.192 248 G HA2 -0.194 3.768 3.960 0.002 0.000 0.193 248 G HA3 -0.194 3.768 3.960 0.002 0.000 0.193 248 G C 0.322 175.184 174.900 -0.062 0.000 0.999 248 G CA -0.182 44.873 45.100 -0.074 0.000 0.659 248 G HN 0.400 nan 8.290 nan 0.000 0.503 249 A N 1.228 124.011 122.820 -0.062 0.000 2.396 249 A HA 0.667 4.988 4.320 0.002 0.000 0.279 249 A C -1.833 175.739 177.584 -0.021 0.000 1.165 249 A CA -0.873 51.141 52.037 -0.038 0.000 0.824 249 A CB 0.163 19.146 19.000 -0.029 0.000 1.100 249 A HN 0.132 nan 8.150 nan 0.000 0.516 250 P HA 0.191 nan 4.420 nan 0.000 0.271 250 P C 0.894 178.205 177.300 0.017 0.000 1.220 250 P CA 0.389 63.488 63.100 -0.001 0.000 0.768 250 P CB 1.183 32.883 31.700 -0.000 0.000 0.848 251 A N 3.467 126.297 122.820 0.018 0.000 1.940 251 A HA -0.206 4.115 4.320 0.002 0.000 0.219 251 A C 2.091 179.706 177.584 0.051 0.000 1.176 251 A CA 2.303 54.359 52.037 0.031 0.000 0.631 251 A CB -1.589 17.424 19.000 0.022 0.000 0.814 251 A HN 0.593 nan 8.150 nan 0.000 0.446 252 S N -0.752 114.975 115.700 0.045 0.000 2.474 252 S HA -0.066 4.405 4.470 0.002 0.000 0.235 252 S C 1.400 176.040 174.600 0.067 0.000 0.997 252 S CA 1.448 59.679 58.200 0.052 0.000 0.949 252 S CB -0.186 63.034 63.200 0.034 0.000 0.766 252 S HN 0.611 nan 8.310 nan 0.000 0.517 253 K N -0.046 120.397 120.400 0.072 0.000 2.373 253 K HA 0.369 4.690 4.320 0.002 0.000 0.202 253 K C -0.771 175.908 176.600 0.132 0.000 1.025 253 K CA -0.250 56.102 56.287 0.109 0.000 1.115 253 K CB 0.400 32.949 32.500 0.081 0.000 0.858 253 K HN 0.233 nan 8.250 nan 0.000 0.525 254 L N 1.625 122.909 121.223 0.101 0.000 2.280 254 L HA 0.285 4.626 4.340 0.002 0.000 0.287 254 L C -1.006 175.927 176.870 0.104 0.000 1.023 254 L CA -0.646 54.257 54.840 0.106 0.000 0.819 254 L CB 1.475 43.581 42.059 0.078 0.000 1.212 254 L HN -0.248 nan 8.230 nan 0.000 0.420 255 V N 6.114 126.107 119.914 0.132 0.000 2.370 255 V HA 0.394 4.516 4.120 0.002 0.000 0.283 255 V C 0.332 176.510 176.094 0.141 0.000 1.023 255 V CA -0.536 61.824 62.300 0.099 0.000 0.857 255 V CB 1.430 33.283 31.823 0.050 0.000 0.985 255 V HN 0.804 nan 8.190 nan 0.000 0.443 256 M N 4.159 123.833 119.600 0.124 0.000 2.120 256 M HA 0.482 4.964 4.480 0.002 0.000 0.354 256 M C 0.715 177.126 176.300 0.185 0.000 1.287 256 M CA -0.148 55.240 55.300 0.147 0.000 1.103 256 M CB 0.576 33.259 32.600 0.139 0.000 1.623 256 M HN 0.827 nan 8.290 nan 0.000 0.471 257 G N 6.291 115.224 108.800 0.222 0.000 2.378 257 G HA2 0.473 4.434 3.960 0.002 0.000 0.255 257 G HA3 0.473 4.434 3.960 0.002 0.000 0.255 257 G C -0.697 174.432 174.900 0.381 0.000 1.270 257 G CA -0.508 44.807 45.100 0.358 0.000 0.876 257 G HN 0.807 nan 8.290 nan 0.000 0.521 258 I N 4.693 125.491 120.570 0.380 0.000 2.447 258 I HA 0.302 4.474 4.170 0.002 0.000 0.287 258 I C -2.151 174.118 176.117 0.254 0.000 1.023 258 I CA -2.286 59.173 61.300 0.265 0.000 1.083 258 I CB 3.144 41.237 38.000 0.155 0.000 1.245 258 I HN 0.336 nan 8.210 nan 0.000 0.434 259 P HA 0.190 nan 4.420 nan 0.000 0.282 259 P C 0.128 177.410 177.300 -0.030 0.000 1.249 259 P CA -0.294 62.752 63.100 -0.090 0.000 0.806 259 P CB 1.433 32.733 31.700 -0.667 0.000 0.984 260 T N -1.006 113.632 114.554 0.140 0.000 3.176 260 T HA 0.383 4.734 4.350 0.002 0.000 0.263 260 T C 0.227 175.069 174.700 0.236 0.000 1.021 260 T CA -0.354 61.831 62.100 0.142 0.000 0.905 260 T CB -1.008 67.965 68.868 0.175 0.000 1.057 260 T HN 0.394 nan 8.240 nan 0.000 0.558 261 F N -0.830 119.197 119.950 0.129 0.000 2.603 261 F HA 0.918 5.447 4.527 0.003 0.000 0.317 261 F C -0.108 175.770 175.800 0.130 0.000 1.066 261 F CA -1.828 56.212 58.000 0.066 0.000 0.941 261 F CB 1.045 40.034 39.000 -0.019 0.000 1.291 261 F HN 0.071 nan 8.300 nan 0.000 0.472 262 G N 1.008 109.851 108.800 0.071 0.000 2.511 262 G HA2 0.612 4.573 3.960 0.002 0.000 0.318 262 G HA3 0.612 4.573 3.960 0.002 0.000 0.318 262 G C -1.380 173.444 174.900 -0.127 0.000 1.210 262 G CA -1.252 43.852 45.100 0.006 0.000 0.969 262 G HN 0.569 nan 8.290 nan 0.000 0.484 263 R N 0.346 120.690 120.500 -0.259 0.000 2.312 263 R HA 0.493 4.835 4.340 0.002 0.000 0.311 263 R C 0.225 176.254 176.300 -0.451 0.000 1.004 263 R CA -0.390 55.497 56.100 -0.354 0.000 0.902 263 R CB 1.335 31.432 30.300 -0.338 0.000 1.073 263 R HN 0.700 nan 8.270 nan 0.000 0.457 264 S N 2.032 117.408 115.700 -0.540 0.000 2.638 264 S HA 0.812 5.283 4.470 0.002 0.000 0.298 264 S C -0.510 173.629 174.600 -0.768 0.000 1.111 264 S CA -0.588 57.315 58.200 -0.494 0.000 1.027 264 S CB 1.306 64.334 63.200 -0.287 0.000 1.064 264 S HN 0.334 nan 8.310 nan 0.000 0.525 265 F N -0.796 119.230 119.950 0.128 0.000 2.613 265 F HA 0.502 5.030 4.527 0.002 0.000 0.310 265 F C 0.084 175.941 175.800 0.094 0.000 1.085 265 F CA -0.780 57.267 58.000 0.079 0.000 0.945 265 F CB 2.116 41.125 39.000 0.015 0.000 1.298 265 F HN 0.502 nan 8.300 nan 0.000 0.455 266 T N 3.651 118.358 114.554 0.255 0.000 2.753 266 T HA 0.518 4.869 4.350 0.002 0.000 0.297 266 T C 0.089 174.872 174.700 0.139 0.000 0.981 266 T CA -0.503 61.702 62.100 0.175 0.000 0.956 266 T CB 0.165 69.104 68.868 0.118 0.000 0.936 266 T HN 0.302 nan 8.240 nan 0.000 0.463 267 L N 2.052 123.364 121.223 0.149 0.000 2.482 267 L HA 0.290 4.631 4.340 0.002 0.000 0.273 267 L C 1.307 178.206 176.870 0.050 0.000 1.228 267 L CA -0.257 54.632 54.840 0.081 0.000 0.827 267 L CB 0.246 42.382 42.059 0.128 0.000 1.099 267 L HN 0.729 nan 8.230 nan 0.000 0.494 268 A N 0.726 123.551 122.820 0.009 0.000 2.469 268 A HA 0.362 4.683 4.320 0.002 0.000 0.245 268 A C 0.468 178.055 177.584 0.005 0.000 1.221 268 A CA 0.503 52.544 52.037 0.005 0.000 0.946 268 A CB 0.209 19.199 19.000 -0.017 0.000 1.049 268 A HN 0.758 nan 8.150 nan 0.000 0.529 269 S N -1.760 113.947 115.700 0.011 0.000 2.800 269 S HA 0.365 4.837 4.470 0.002 0.000 0.293 269 S C 0.750 175.369 174.600 0.033 0.000 1.209 269 S CA 0.522 58.730 58.200 0.013 0.000 0.884 269 S CB 0.337 63.532 63.200 -0.007 0.000 1.244 269 S HN 0.706 nan 8.310 nan 0.000 0.540 270 S N -0.558 115.160 115.700 0.030 0.000 2.562 270 S HA 0.194 4.665 4.470 0.002 0.000 0.221 270 S C 0.207 174.839 174.600 0.052 0.000 0.975 270 S CA -0.063 58.165 58.200 0.047 0.000 0.918 270 S CB -0.729 62.494 63.200 0.038 0.000 0.772 270 S HN 0.692 nan 8.310 nan 0.000 0.531 271 E N 2.096 122.312 120.200 0.027 0.000 2.324 271 E HA 0.217 4.568 4.350 0.002 0.000 0.271 271 E C 0.540 177.168 176.600 0.046 0.000 1.028 271 E CA 0.359 56.769 56.400 0.016 0.000 0.890 271 E CB 0.782 30.463 29.700 -0.032 0.000 1.004 271 E HN 0.549 nan 8.360 nan 0.000 0.431 272 T N -0.663 113.953 114.554 0.104 0.000 3.058 272 T HA 0.250 4.602 4.350 0.002 0.000 0.278 272 T C 0.760 175.654 174.700 0.324 0.000 0.974 272 T CA -0.315 61.941 62.100 0.260 0.000 0.893 272 T CB 0.564 69.635 68.868 0.339 0.000 1.138 272 T HN 0.367 nan 8.240 nan 0.000 0.529 273 G N 1.203 110.065 108.800 0.104 0.000 2.563 273 G HA2 0.521 4.483 3.960 0.002 0.000 0.283 273 G HA3 0.521 4.483 3.960 0.002 0.000 0.283 273 G C -0.326 174.485 174.900 -0.149 0.000 1.309 273 G CA -0.612 44.526 45.100 0.064 0.000 1.022 273 G HN 0.304 nan 8.290 nan 0.000 0.501 274 V N 0.543 120.368 119.914 -0.149 0.000 2.673 274 V HA 0.392 4.513 4.120 0.002 0.000 0.303 274 V C 1.615 177.512 176.094 -0.328 0.000 1.046 274 V CA 1.817 63.948 62.300 -0.282 0.000 1.126 274 V CB 0.537 32.299 31.823 -0.101 0.000 0.934 274 V HN 1.832 nan 8.190 nan 0.000 0.487 275 G N 3.408 111.916 108.800 -0.486 0.000 2.159 275 G HA2 -0.112 3.849 3.960 0.002 0.000 0.256 275 G HA3 -0.112 3.849 3.960 0.002 0.000 0.256 275 G C 0.386 175.079 174.900 -0.344 0.000 0.977 275 G CA 0.200 45.078 45.100 -0.370 0.000 0.652 275 G HN 1.509 nan 8.290 nan 0.000 0.531 276 A N 0.417 122.986 122.820 -0.419 0.000 2.386 276 A HA 0.690 5.011 4.320 0.002 0.000 0.248 276 A C -1.616 175.772 177.584 -0.328 0.000 1.082 276 A CA -0.750 51.097 52.037 -0.316 0.000 0.789 276 A CB 0.318 19.144 19.000 -0.289 0.000 1.025 276 A HN 0.178 nan 8.150 nan 0.000 0.490 277 P HA 0.326 nan 4.420 nan 0.000 0.271 277 P C -0.604 176.593 177.300 -0.171 0.000 1.216 277 P CA 0.303 63.297 63.100 -0.176 0.000 0.776 277 P CB 0.413 32.048 31.700 -0.108 0.000 0.881 278 I N -1.259 119.213 120.570 -0.162 0.000 2.828 278 I HA 0.523 4.694 4.170 0.002 0.000 0.302 278 I C 0.607 176.700 176.117 -0.040 0.000 1.101 278 I CA -0.771 60.468 61.300 -0.100 0.000 1.031 278 I CB 2.606 40.523 38.000 -0.139 0.000 1.231 278 I HN 0.188 nan 8.210 nan 0.000 0.427 279 S N 2.164 117.869 115.700 0.009 0.000 2.535 279 S HA 0.669 5.140 4.470 0.002 0.000 0.214 279 S C 0.707 175.333 174.600 0.043 0.000 0.980 279 S CA 0.246 58.459 58.200 0.021 0.000 0.907 279 S CB -0.066 63.152 63.200 0.030 0.000 0.790 279 S HN 1.533 nan 8.310 nan 0.000 0.510 280 G N 0.750 109.594 108.800 0.072 0.000 2.351 280 G HA2 0.361 4.323 3.960 0.002 0.000 0.279 280 G HA3 0.361 4.323 3.960 0.002 0.000 0.279 280 G C -3.503 171.496 174.900 0.165 0.000 1.297 280 G CA -0.831 44.331 45.100 0.103 0.000 0.886 280 G HN 0.124 nan 8.290 nan 0.000 0.493 281 P HA 0.401 nan 4.420 nan 0.000 0.271 281 P C 0.705 178.035 177.300 0.049 0.000 1.244 281 P CA 0.635 63.782 63.100 0.079 0.000 0.793 281 P CB 0.444 32.158 31.700 0.024 0.000 0.984 282 G N 0.762 109.541 108.800 -0.035 0.000 2.572 282 G HA2 0.331 4.293 3.960 0.002 0.000 0.261 282 G HA3 0.331 4.293 3.960 0.002 0.000 0.261 282 G C -0.250 174.641 174.900 -0.015 0.000 1.197 282 G CA -0.482 44.608 45.100 -0.018 0.000 0.870 282 G HN 0.369 nan 8.290 nan 0.000 0.548 283 I N 1.477 122.054 120.570 0.012 0.000 2.752 283 I HA 0.052 4.223 4.170 0.002 0.000 0.289 283 I C -1.703 174.408 176.117 -0.010 0.000 1.197 283 I CA -1.937 59.374 61.300 0.019 0.000 1.432 283 I CB 0.409 38.440 38.000 0.051 0.000 1.359 283 I HN 0.193 nan 8.210 nan 0.000 0.571 284 P HA 0.054 nan 4.420 nan 0.000 0.266 284 P C 0.267 177.562 177.300 -0.009 0.000 1.195 284 P CA -0.081 63.010 63.100 -0.016 0.000 0.768 284 P CB 0.450 32.146 31.700 -0.006 0.000 0.838 285 G N 2.198 110.990 108.800 -0.014 0.000 2.483 285 G HA2 0.008 3.969 3.960 0.002 0.000 0.248 285 G HA3 0.008 3.969 3.960 0.002 0.000 0.248 285 G C 1.008 175.919 174.900 0.018 0.000 1.248 285 G CA -0.472 44.634 45.100 0.010 0.000 0.838 285 G HN 0.518 nan 8.290 nan 0.000 0.566 286 R N 1.082 121.575 120.500 -0.011 0.000 2.119 286 R HA -0.164 4.177 4.340 0.002 0.000 0.246 286 R C 1.528 177.660 176.300 -0.279 0.000 1.146 286 R CA 1.919 57.896 56.100 -0.204 0.000 0.962 286 R CB -0.217 29.848 30.300 -0.393 0.000 0.863 286 R HN 0.614 nan 8.270 nan 0.000 0.442 287 F N -1.090 118.949 119.950 0.149 0.000 2.505 287 F HA 0.062 4.590 4.527 0.002 0.000 0.289 287 F C 2.433 178.322 175.800 0.148 0.000 1.101 287 F CA 1.001 59.118 58.000 0.194 0.000 1.446 287 F CB -0.141 39.069 39.000 0.350 0.000 1.123 287 F HN 0.077 nan 8.300 nan 0.000 0.564 288 T N -3.204 111.499 114.554 0.248 0.000 3.100 288 T HA 0.017 4.368 4.350 0.002 0.000 0.253 288 T C 0.830 175.588 174.700 0.098 0.000 1.118 288 T CA -0.129 62.057 62.100 0.145 0.000 1.058 288 T CB -0.303 68.590 68.868 0.041 0.000 0.953 288 T HN -0.021 nan 8.240 nan 0.000 0.515 289 K N 1.633 122.080 120.400 0.078 0.000 3.264 289 K HA -0.200 4.121 4.320 0.002 0.000 0.267 289 K C -0.184 176.429 176.600 0.022 0.000 0.886 289 K CA 0.911 57.224 56.287 0.045 0.000 0.665 289 K CB -1.530 31.007 32.500 0.061 0.000 1.447 289 K HN 0.851 nan 8.250 nan 0.000 0.464 290 E N -0.475 119.724 120.200 -0.002 0.000 2.302 290 E HA 0.437 4.788 4.350 0.002 0.000 0.263 290 E C -0.848 175.722 176.600 -0.050 0.000 0.897 290 E CA -0.354 56.028 56.400 -0.030 0.000 0.809 290 E CB 1.241 30.912 29.700 -0.048 0.000 1.270 290 E HN 0.272 nan 8.360 nan 0.000 0.410 291 A N 2.778 125.573 122.820 -0.042 0.000 2.567 291 A HA 0.403 4.724 4.320 0.002 0.000 0.240 291 A C 1.294 178.833 177.584 -0.076 0.000 1.053 291 A CA 1.133 53.143 52.037 -0.045 0.000 0.755 291 A CB -0.392 18.596 19.000 -0.021 0.000 0.978 291 A HN 1.319 nan 8.150 nan 0.000 0.507 292 G N 1.918 110.654 108.800 -0.107 0.000 2.159 292 G HA2 -0.144 3.818 3.960 0.002 0.000 0.256 292 G HA3 -0.144 3.818 3.960 0.002 0.000 0.256 292 G C 0.260 175.041 174.900 -0.199 0.000 0.977 292 G CA 0.593 45.583 45.100 -0.183 0.000 0.652 292 G HN 1.502 nan 8.290 nan 0.000 0.531 293 T N 0.192 114.658 114.554 -0.147 0.000 2.912 293 T HA 0.712 5.064 4.350 0.002 0.000 0.299 293 T C -0.538 174.098 174.700 -0.106 0.000 1.052 293 T CA -0.507 61.522 62.100 -0.117 0.000 0.996 293 T CB 2.357 71.148 68.868 -0.129 0.000 1.070 293 T HN 0.478 nan 8.240 nan 0.000 0.465 294 L N 1.873 123.047 121.223 -0.082 0.000 2.516 294 L HA 0.686 5.028 4.340 0.002 0.000 0.267 294 L C 0.100 176.903 176.870 -0.111 0.000 0.957 294 L CA -1.217 53.543 54.840 -0.133 0.000 0.860 294 L CB 1.804 43.736 42.059 -0.210 0.000 1.265 294 L HN 0.816 nan 8.230 nan 0.000 0.403 295 A N 1.438 124.101 122.820 -0.261 0.000 2.386 295 A HA 0.121 4.443 4.320 0.002 0.000 0.248 295 A C 0.538 177.919 177.584 -0.338 0.000 1.082 295 A CA 0.119 51.940 52.037 -0.359 0.000 0.789 295 A CB 0.122 18.560 19.000 -0.936 0.000 1.025 295 A HN 0.778 nan 8.150 nan 0.000 0.490 296 Y N 1.993 122.157 120.300 -0.227 0.000 2.193 296 Y HA -0.367 4.184 4.550 0.002 0.000 0.285 296 Y C 1.985 177.789 175.900 -0.160 0.000 1.166 296 Y CA 2.972 60.993 58.100 -0.131 0.000 1.181 296 Y CB -0.654 37.816 38.460 0.015 0.000 0.976 296 Y HN 0.851 nan 8.280 nan 0.000 0.520 297 Y N -1.107 119.060 120.300 -0.223 0.000 2.200 297 Y HA -0.076 4.475 4.550 0.002 0.000 0.290 297 Y C 2.007 177.645 175.900 -0.437 0.000 1.137 297 Y CA 1.255 59.063 58.100 -0.486 0.000 1.163 297 Y CB -1.342 36.544 38.460 -0.956 0.000 0.988 297 Y HN 0.133 nan 8.280 nan 0.000 0.518 298 E N 0.860 120.784 120.200 -0.461 0.000 2.110 298 E HA -0.135 4.217 4.350 0.002 0.000 0.193 298 E C 2.128 178.669 176.600 -0.099 0.000 0.988 298 E CA 1.529 57.854 56.400 -0.125 0.000 0.804 298 E CB -0.266 29.338 29.700 -0.160 0.000 0.745 298 E HN 0.579 nan 8.360 nan 0.000 0.458 299 I N 0.577 120.986 120.570 -0.268 0.000 2.315 299 I HA -0.297 3.874 4.170 0.002 0.000 0.248 299 I C 2.319 178.283 176.117 -0.255 0.000 1.117 299 I CA 0.557 61.671 61.300 -0.310 0.000 1.404 299 I CB -0.224 37.447 38.000 -0.548 0.000 1.071 299 I HN 0.247 nan 8.210 nan 0.000 0.419 300 c N 0.628 119.012 118.600 -0.361 0.000 2.411 300 c HA -0.179 4.393 4.570 0.002 0.000 0.279 300 c C 2.382 176.452 174.090 -0.033 0.000 1.288 300 c CA 0.869 57.055 56.329 -0.238 0.000 1.764 300 c CB -1.031 41.352 42.510 -0.211 0.000 1.974 300 c HN 0.522 nan 8.230 nan 0.000 0.498 301 D N -0.338 120.103 120.400 0.068 0.000 2.123 301 D HA -0.069 4.573 4.640 0.002 0.000 0.200 301 D C 1.750 178.100 176.300 0.084 0.000 0.976 301 D CA 0.833 54.908 54.000 0.125 0.000 0.831 301 D CB -0.482 40.459 40.800 0.235 0.000 0.974 301 D HN 0.495 nan 8.370 nan 0.000 0.469 302 F N 1.437 121.352 119.950 -0.059 0.000 2.134 302 F HA -0.104 4.425 4.527 0.003 0.000 0.299 302 F C 2.044 177.796 175.800 -0.081 0.000 1.097 302 F CA 1.027 58.986 58.000 -0.069 0.000 1.264 302 F CB -0.204 38.729 39.000 -0.111 0.000 1.001 302 F HN -0.118 nan 8.300 nan 0.000 0.479 303 L N 0.321 121.534 121.223 -0.017 0.000 2.187 303 L HA -0.176 4.166 4.340 0.002 0.000 0.213 303 L C 0.928 177.710 176.870 -0.146 0.000 1.100 303 L CA 0.805 55.591 54.840 -0.091 0.000 0.765 303 L CB -0.710 41.318 42.059 -0.053 0.000 0.904 303 L HN -0.042 nan 8.230 nan 0.000 0.437 304 R N 0.722 121.150 120.500 -0.120 0.000 2.474 304 R HA 0.119 4.461 4.340 0.002 0.000 0.339 304 R C 1.071 177.280 176.300 -0.153 0.000 1.033 304 R CA 0.691 56.730 56.100 -0.101 0.000 0.997 304 R CB -0.205 30.062 30.300 -0.055 0.000 0.963 304 R HN 0.382 nan 8.270 nan 0.000 0.438 305 G N 1.308 110.026 108.800 -0.136 0.000 2.175 305 G HA2 -0.294 3.667 3.960 0.002 0.000 0.244 305 G HA3 -0.294 3.667 3.960 0.002 0.000 0.244 305 G C 0.243 175.032 174.900 -0.186 0.000 0.982 305 G CA -0.046 44.971 45.100 -0.139 0.000 0.641 305 G HN 0.789 nan 8.290 nan 0.000 0.527 306 A N -0.561 122.109 122.820 -0.250 0.000 2.239 306 A HA 0.868 5.189 4.320 0.002 0.000 0.303 306 A C 0.333 177.837 177.584 -0.134 0.000 1.114 306 A CA 0.688 52.565 52.037 -0.266 0.000 0.871 306 A CB 0.880 19.616 19.000 -0.440 0.000 1.201 306 A HN 0.746 nan 8.150 nan 0.000 0.506 307 T N 0.527 115.029 114.554 -0.087 0.000 2.809 307 T HA 0.492 4.843 4.350 0.002 0.000 0.284 307 T C -0.733 173.823 174.700 -0.240 0.000 0.992 307 T CA -0.243 61.769 62.100 -0.147 0.000 0.957 307 T CB 1.114 69.932 68.868 -0.083 0.000 0.942 307 T HN 0.414 nan 8.240 nan 0.000 0.439 308 V N 5.124 124.846 119.914 -0.320 0.000 2.439 308 V HA 0.375 4.496 4.120 0.002 0.000 0.282 308 V C -0.244 175.463 176.094 -0.646 0.000 1.039 308 V CA -0.662 61.443 62.300 -0.325 0.000 0.913 308 V CB 0.897 32.658 31.823 -0.102 0.000 0.983 308 V HN 0.815 nan 8.190 nan 0.000 0.460 309 H N 4.686 123.440 119.070 -0.525 0.000 2.547 309 H HA 0.466 5.024 4.556 0.002 0.000 0.342 309 H C -0.404 174.657 175.328 -0.445 0.000 1.048 309 H CA -0.840 54.874 56.048 -0.557 0.000 1.204 309 H CB 1.830 31.047 29.762 -0.909 0.000 1.493 309 H HN 0.425 nan 8.280 nan 0.000 0.511 310 R N 3.316 123.755 120.500 -0.101 0.000 2.210 310 R HA 0.235 4.576 4.340 0.002 0.000 0.338 310 R C 0.225 176.544 176.300 0.032 0.000 1.062 310 R CA -0.472 55.597 56.100 -0.051 0.000 0.902 310 R CB 0.384 30.664 30.300 -0.033 0.000 1.050 310 R HN 0.552 nan 8.270 nan 0.000 0.461 311 I N 5.676 126.290 120.570 0.074 0.000 2.389 311 I HA 0.002 4.174 4.170 0.002 0.000 0.295 311 I C 0.909 177.065 176.117 0.065 0.000 1.117 311 I CA -0.034 61.348 61.300 0.137 0.000 1.317 311 I CB 0.064 38.175 38.000 0.186 0.000 1.431 311 I HN 0.287 nan 8.210 nan 0.000 0.521 312 L N 6.244 127.503 121.223 0.061 0.000 2.514 312 L HA 0.040 4.381 4.340 0.002 0.000 0.280 312 L C 1.567 178.454 176.870 0.029 0.000 1.223 312 L CA 0.865 55.726 54.840 0.034 0.000 0.864 312 L CB 0.109 42.185 42.059 0.027 0.000 1.118 312 L HN 0.956 nan 8.230 nan 0.000 0.494 313 G N 1.582 110.393 108.800 0.018 0.000 2.347 313 G HA2 -0.314 3.648 3.960 0.002 0.000 0.247 313 G HA3 -0.314 3.648 3.960 0.002 0.000 0.247 313 G C 0.887 175.845 174.900 0.097 0.000 1.037 313 G CA 0.499 45.607 45.100 0.013 0.000 0.622 313 G HN 0.664 nan 8.290 nan 0.000 0.521 314 Q N -0.742 119.102 119.800 0.073 0.000 2.352 314 Q HA 0.163 4.504 4.340 0.002 0.000 0.212 314 Q C 1.166 177.164 176.000 -0.004 0.000 0.888 314 Q CA 0.538 56.367 55.803 0.044 0.000 0.934 314 Q CB 0.371 29.091 28.738 -0.030 0.000 1.093 314 Q HN 0.507 nan 8.270 nan 0.000 0.523 315 Q N -0.754 119.061 119.800 0.024 0.000 2.452 315 Q HA -0.152 4.190 4.340 0.002 0.000 0.248 315 Q C -0.326 175.608 176.000 -0.110 0.000 0.874 315 Q CA 1.228 57.029 55.803 -0.003 0.000 1.208 315 Q CB -2.388 26.392 28.738 0.069 0.000 1.569 315 Q HN 0.368 nan 8.270 nan 0.000 0.579 316 V N -3.305 116.489 119.914 -0.200 0.000 2.914 316 V HA 0.917 5.039 4.120 0.002 0.000 0.314 316 V C -2.514 173.449 176.094 -0.217 0.000 1.084 316 V CA -2.161 59.940 62.300 -0.332 0.000 0.963 316 V CB 2.706 34.023 31.823 -0.842 0.000 1.025 316 V HN -0.130 nan 8.190 nan 0.000 0.432 317 P HA 0.578 nan 4.420 nan 0.000 0.285 317 P C -1.996 175.216 177.300 -0.146 0.000 1.285 317 P CA -0.372 62.587 63.100 -0.236 0.000 0.854 317 P CB 1.673 33.142 31.700 -0.386 0.000 1.180 318 Y N -2.059 118.145 120.300 -0.159 0.000 2.544 318 Y HA 0.799 5.351 4.550 0.004 0.000 0.342 318 Y C -1.790 174.046 175.900 -0.107 0.000 1.062 318 Y CA -1.635 56.298 58.100 -0.278 0.000 1.023 318 Y CB 0.793 38.799 38.460 -0.757 0.000 1.308 318 Y HN 0.597 nan 8.280 nan 0.000 0.457 319 A N 1.876 124.785 122.820 0.149 0.000 2.380 319 A HA 0.854 5.175 4.320 0.002 0.000 0.315 319 A C -0.858 176.874 177.584 0.246 0.000 1.101 319 A CA -0.559 51.600 52.037 0.205 0.000 0.771 319 A CB 1.801 21.032 19.000 0.385 0.000 1.287 319 A HN 1.024 nan 8.150 nan 0.000 0.436 320 T N 0.337 115.078 114.554 0.312 0.000 2.933 320 T HA 0.641 4.993 4.350 0.002 0.000 0.305 320 T C -1.381 173.478 174.700 0.264 0.000 1.092 320 T CA -0.547 61.786 62.100 0.388 0.000 1.008 320 T CB 0.968 70.078 68.868 0.404 0.000 1.102 320 T HN 0.804 nan 8.240 nan 0.000 0.469 321 K N 2.906 123.473 120.400 0.278 0.000 2.589 321 K HA 0.536 4.857 4.320 0.002 0.000 0.253 321 K C 0.484 177.164 176.600 0.132 0.000 0.974 321 K CA 0.212 56.513 56.287 0.023 0.000 0.835 321 K CB 1.010 33.248 32.500 -0.437 0.000 1.272 321 K HN 1.109 nan 8.250 nan 0.000 0.444 322 G N 3.432 112.293 108.800 0.102 0.000 2.582 322 G HA2 -0.393 3.568 3.960 0.002 0.000 0.288 322 G HA3 -0.393 3.568 3.960 0.002 0.000 0.288 322 G C 0.136 175.138 174.900 0.171 0.000 1.247 322 G CA 0.578 45.747 45.100 0.115 0.000 0.972 322 G HN 0.894 nan 8.290 nan 0.000 0.557 323 N N 1.127 119.927 118.700 0.167 0.000 2.362 323 N HA 0.122 4.864 4.740 0.002 0.000 0.204 323 N C 0.287 175.940 175.510 0.237 0.000 1.166 323 N CA 0.698 53.854 53.050 0.177 0.000 0.831 323 N CB 0.361 38.923 38.487 0.126 0.000 1.008 323 N HN 0.591 nan 8.380 nan 0.000 0.472 324 Q N 0.050 120.042 119.800 0.319 0.000 2.274 324 Q HA 0.319 4.660 4.340 0.002 0.000 0.260 324 Q C -1.489 174.810 176.000 0.500 0.000 0.974 324 Q CA -0.300 55.725 55.803 0.370 0.000 0.876 324 Q CB 1.938 30.924 28.738 0.414 0.000 1.297 324 Q HN 0.430 nan 8.270 nan 0.000 0.446 325 W N 2.274 123.686 121.300 0.187 0.000 2.957 325 W HA 0.570 5.232 4.660 0.003 0.000 0.336 325 W C -1.526 175.047 176.519 0.090 0.000 1.087 325 W CA -0.745 56.739 57.345 0.231 0.000 1.235 325 W CB 1.346 30.953 29.460 0.245 0.000 1.399 325 W HN 0.343 nan 8.180 nan 0.000 0.480 326 V N 6.254 126.173 119.914 0.008 0.000 2.668 326 V HA 0.824 4.945 4.120 0.002 0.000 0.304 326 V C -0.456 175.624 176.094 -0.024 0.000 1.071 326 V CA -0.405 61.873 62.300 -0.038 0.000 0.894 326 V CB 1.402 33.018 31.823 -0.345 0.000 1.008 326 V HN 0.706 nan 8.190 nan 0.000 0.425 327 G N 6.101 114.954 108.800 0.089 0.000 2.332 327 G HA2 0.653 4.615 3.960 0.002 0.000 0.310 327 G HA3 0.653 4.615 3.960 0.002 0.000 0.310 327 G C -1.157 173.677 174.900 -0.111 0.000 1.123 327 G CA -0.114 44.904 45.100 -0.136 0.000 0.873 327 G HN 1.311 nan 8.290 nan 0.000 0.460 328 Y N -0.692 119.519 120.300 -0.147 0.000 2.829 328 Y HA 0.699 5.250 4.550 0.001 0.000 0.322 328 Y C -1.124 174.921 175.900 0.242 0.000 1.357 328 Y CA -1.839 56.288 58.100 0.044 0.000 1.081 328 Y CB 0.992 39.501 38.460 0.082 0.000 1.339 328 Y HN 0.327 nan 8.280 nan 0.000 0.469 329 D N 0.957 121.463 120.400 0.177 0.000 2.248 329 D HA 0.364 5.006 4.640 0.002 0.000 0.246 329 D C -1.396 174.978 176.300 0.125 0.000 1.027 329 D CA -0.030 53.992 54.000 0.035 0.000 0.853 329 D CB 2.137 42.945 40.800 0.014 0.000 1.243 329 D HN 0.732 nan 8.370 nan 0.000 0.462 330 D N -0.174 120.243 120.400 0.029 0.000 2.732 330 D HA 0.117 4.758 4.640 0.002 0.000 0.292 330 D C 0.832 177.127 176.300 -0.008 0.000 1.135 330 D CA -0.456 53.596 54.000 0.087 0.000 1.071 330 D CB 0.602 41.600 40.800 0.329 0.000 1.457 330 D HN 0.041 nan 8.370 nan 0.000 0.547 331 Q N -0.260 119.552 119.800 0.019 0.000 2.062 331 Q HA -0.245 4.097 4.340 0.002 0.000 0.209 331 Q C 1.743 177.754 176.000 0.018 0.000 0.996 331 Q CA 2.534 58.348 55.803 0.018 0.000 0.859 331 Q CB -0.093 28.680 28.738 0.059 0.000 0.920 331 Q HN 0.685 nan 8.270 nan 0.000 0.415 332 E N -0.484 119.733 120.200 0.027 0.000 2.031 332 E HA -0.218 4.133 4.350 0.002 0.000 0.193 332 E C 2.055 178.653 176.600 -0.004 0.000 0.994 332 E CA 1.518 57.927 56.400 0.014 0.000 0.800 332 E CB -0.047 29.661 29.700 0.013 0.000 0.752 332 E HN 0.441 nan 8.360 nan 0.000 0.447 333 S N 0.469 116.153 115.700 -0.027 0.000 2.370 333 S HA -0.182 4.289 4.470 0.002 0.000 0.226 333 S C 2.281 176.859 174.600 -0.037 0.000 1.033 333 S CA 1.728 59.897 58.200 -0.052 0.000 1.011 333 S CB -1.058 62.081 63.200 -0.102 0.000 0.852 333 S HN 0.316 nan 8.310 nan 0.000 0.457 334 V N 0.550 120.448 119.914 -0.026 0.000 2.515 334 V HA -0.036 4.086 4.120 0.002 0.000 0.250 334 V C 2.520 178.615 176.094 0.001 0.000 1.058 334 V CA 1.996 64.289 62.300 -0.012 0.000 1.064 334 V CB -1.160 30.656 31.823 -0.012 0.000 0.675 334 V HN 0.525 nan 8.190 nan 0.000 0.461 335 K N 0.785 121.188 120.400 0.006 0.000 2.057 335 K HA -0.148 4.174 4.320 0.002 0.000 0.207 335 K C 2.319 178.932 176.600 0.022 0.000 1.049 335 K CA 1.862 58.158 56.287 0.015 0.000 0.931 335 K CB -0.277 32.235 32.500 0.020 0.000 0.714 335 K HN 0.578 nan 8.250 nan 0.000 0.440 336 S N 0.924 116.637 115.700 0.022 0.000 2.368 336 S HA -0.086 4.385 4.470 0.002 0.000 0.224 336 S C 1.644 176.277 174.600 0.055 0.000 1.029 336 S CA 1.203 59.430 58.200 0.045 0.000 0.988 336 S CB -0.097 63.127 63.200 0.039 0.000 0.838 336 S HN 0.333 nan 8.310 nan 0.000 0.462 337 K N 0.706 121.114 120.400 0.013 0.000 2.147 337 K HA -0.018 4.303 4.320 0.002 0.000 0.205 337 K C 1.972 178.611 176.600 0.065 0.000 1.049 337 K CA 0.955 57.248 56.287 0.010 0.000 0.936 337 K CB -0.268 32.217 32.500 -0.026 0.000 0.722 337 K HN 0.183 nan 8.250 nan 0.000 0.446 338 V N 1.446 121.376 119.914 0.027 0.000 2.379 338 V HA -0.241 3.880 4.120 0.002 0.000 0.245 338 V C 2.225 178.302 176.094 -0.027 0.000 1.044 338 V CA 1.588 63.876 62.300 -0.020 0.000 1.036 338 V CB -0.418 31.382 31.823 -0.037 0.000 0.664 338 V HN 0.328 nan 8.190 nan 0.000 0.453 339 Q N -1.107 118.706 119.800 0.021 0.000 2.061 339 Q HA -0.274 4.067 4.340 0.002 0.000 0.204 339 Q C 2.180 178.207 176.000 0.046 0.000 0.984 339 Q CA 2.502 58.321 55.803 0.028 0.000 0.846 339 Q CB -0.404 28.372 28.738 0.063 0.000 0.902 339 Q HN 0.774 nan 8.270 nan 0.000 0.421 340 Y N 1.775 122.068 120.300 -0.011 0.000 2.069 340 Y HA -0.330 4.221 4.550 0.002 0.000 0.278 340 Y C 2.024 177.908 175.900 -0.027 0.000 1.175 340 Y CA 2.024 60.124 58.100 -0.000 0.000 1.134 340 Y CB -0.422 38.001 38.460 -0.061 0.000 0.965 340 Y HN 0.215 nan 8.280 nan 0.000 0.498 341 L N -0.149 121.096 121.223 0.038 0.000 2.083 341 L HA -0.076 4.266 4.340 0.002 0.000 0.209 341 L C 2.014 178.772 176.870 -0.186 0.000 1.083 341 L CA 1.938 56.732 54.840 -0.077 0.000 0.752 341 L CB -0.992 41.062 42.059 -0.009 0.000 0.899 341 L HN 0.003 nan 8.230 nan 0.000 0.433 342 K N 0.327 120.596 120.400 -0.219 0.000 2.025 342 K HA -0.133 4.189 4.320 0.002 0.000 0.207 342 K C 1.735 178.294 176.600 -0.068 0.000 1.049 342 K CA 1.805 57.969 56.287 -0.205 0.000 0.933 342 K CB -0.372 32.018 32.500 -0.184 0.000 0.714 342 K HN 0.365 nan 8.250 nan 0.000 0.438 343 D N 0.042 120.382 120.400 -0.099 0.000 2.263 343 D HA -0.099 4.542 4.640 0.002 0.000 0.208 343 D C 1.589 177.805 176.300 -0.140 0.000 0.971 343 D CA 0.809 54.754 54.000 -0.092 0.000 0.867 343 D CB 0.190 40.935 40.800 -0.091 0.000 0.929 343 D HN -0.018 nan 8.370 nan 0.000 0.492 344 R N 0.091 120.458 120.500 -0.221 0.000 2.300 344 R HA 0.150 4.491 4.340 0.002 0.000 0.199 344 R C 0.044 176.299 176.300 -0.075 0.000 0.920 344 R CA 0.075 56.049 56.100 -0.209 0.000 1.046 344 R CB 0.085 30.174 30.300 -0.351 0.000 0.984 344 R HN 0.265 nan 8.270 nan 0.000 0.493 345 Q N 0.808 120.598 119.800 -0.016 0.000 2.460 345 Q HA -0.166 4.176 4.340 0.002 0.000 0.311 345 Q C -0.802 175.256 176.000 0.097 0.000 1.396 345 Q CA 0.336 56.191 55.803 0.086 0.000 0.838 345 Q CB -1.612 27.159 28.738 0.055 0.000 1.140 345 Q HN 0.270 nan 8.270 nan 0.000 0.415 346 L N -1.244 120.027 121.223 0.081 0.000 2.431 346 L HA 0.472 4.813 4.340 0.002 0.000 0.260 346 L C 1.620 178.596 176.870 0.177 0.000 1.098 346 L CA 0.221 55.111 54.840 0.083 0.000 0.800 346 L CB 0.404 42.485 42.059 0.036 0.000 1.210 346 L HN 0.333 nan 8.230 nan 0.000 0.465 347 A N 0.804 123.702 122.820 0.131 0.000 2.019 347 A HA 0.281 4.603 4.320 0.002 0.000 0.219 347 A C 0.963 178.652 177.584 0.176 0.000 1.164 347 A CA 1.585 53.702 52.037 0.133 0.000 0.644 347 A CB -0.465 18.564 19.000 0.049 0.000 0.805 347 A HN 0.996 nan 8.150 nan 0.000 0.449 348 G N -3.131 105.723 108.800 0.089 0.000 2.368 348 G HA2 0.561 4.523 3.960 0.002 0.000 0.269 348 G HA3 0.561 4.523 3.960 0.002 0.000 0.269 348 G C -0.838 174.056 174.900 -0.010 0.000 1.291 348 G CA -0.154 44.961 45.100 0.025 0.000 0.903 348 G HN 1.244 nan 8.290 nan 0.000 0.483 349 A N -0.289 122.530 122.820 -0.003 0.000 2.340 349 A HA 0.837 5.159 4.320 0.002 0.000 0.331 349 A C -0.134 177.498 177.584 0.080 0.000 1.140 349 A CA -0.460 51.604 52.037 0.045 0.000 0.801 349 A CB 1.682 20.707 19.000 0.041 0.000 1.234 349 A HN 1.359 nan 8.150 nan 0.000 0.469 350 M N 2.973 122.673 119.600 0.166 0.000 2.311 350 M HA 0.566 5.047 4.480 0.002 0.000 0.325 350 M C -1.927 174.574 176.300 0.335 0.000 1.061 350 M CA -0.515 54.940 55.300 0.258 0.000 0.957 350 M CB 1.364 34.182 32.600 0.364 0.000 1.646 350 M HN 0.387 nan 8.290 nan 0.000 0.434 351 V N 5.554 125.671 119.914 0.338 0.000 2.459 351 V HA 0.502 4.623 4.120 0.002 0.000 0.295 351 V C -1.116 175.242 176.094 0.441 0.000 1.029 351 V CA -0.572 61.929 62.300 0.334 0.000 0.874 351 V CB 2.037 33.987 31.823 0.211 0.000 0.985 351 V HN 0.865 nan 8.190 nan 0.000 0.438 352 W N 5.663 127.113 121.300 0.250 0.000 2.521 352 W HA 0.779 5.440 4.660 0.002 0.000 0.310 352 W C -0.642 175.998 176.519 0.202 0.000 1.000 352 W CA -0.500 56.961 57.345 0.193 0.000 1.353 352 W CB 1.631 31.158 29.460 0.112 0.000 1.276 352 W HN 0.724 nan 8.180 nan 0.000 0.417 353 A N 4.408 127.236 122.820 0.014 0.000 2.569 353 A HA 0.522 4.844 4.320 0.002 0.000 0.290 353 A C 0.254 177.796 177.584 -0.071 0.000 1.136 353 A CA -0.631 51.223 52.037 -0.304 0.000 0.710 353 A CB 1.308 19.730 19.000 -0.963 0.000 1.303 353 A HN 0.531 nan 8.150 nan 0.000 0.413 354 L N 0.390 121.593 121.223 -0.034 0.000 2.079 354 L HA -0.170 4.172 4.340 0.002 0.000 0.210 354 L C 2.041 178.979 176.870 0.112 0.000 1.081 354 L CA 2.020 56.976 54.840 0.193 0.000 0.752 354 L CB -0.423 41.773 42.059 0.229 0.000 0.896 354 L HN 0.945 nan 8.230 nan 0.000 0.433 355 D N -0.108 120.194 120.400 -0.163 0.000 2.371 355 D HA -0.150 4.491 4.640 0.002 0.000 0.221 355 D C 1.870 178.123 176.300 -0.079 0.000 0.986 355 D CA 0.825 54.600 54.000 -0.374 0.000 0.899 355 D CB 0.060 40.531 40.800 -0.548 0.000 0.902 355 D HN 0.427 nan 8.370 nan 0.000 0.530 356 L N -0.127 121.097 121.223 0.001 0.000 2.590 356 L HA 0.135 4.476 4.340 0.002 0.000 0.227 356 L C 1.083 178.060 176.870 0.179 0.000 1.099 356 L CA -0.227 54.650 54.840 0.061 0.000 0.872 356 L CB 0.085 42.186 42.059 0.070 0.000 1.088 356 L HN -0.112 nan 8.230 nan 0.000 0.479 357 D N 0.292 120.844 120.400 0.254 0.000 2.411 357 D HA -0.036 4.606 4.640 0.002 0.000 0.251 357 D C -0.272 176.245 176.300 0.363 0.000 1.201 357 D CA -0.214 53.960 54.000 0.290 0.000 0.996 357 D CB 0.997 41.964 40.800 0.278 0.000 1.101 357 D HN -0.157 nan 8.370 nan 0.000 0.504 358 D N 0.920 121.495 120.400 0.291 0.000 2.551 358 D HA -0.008 4.633 4.640 0.002 0.000 0.223 358 D C 1.026 177.193 176.300 -0.223 0.000 1.144 358 D CA -0.362 53.713 54.000 0.124 0.000 1.025 358 D CB -0.938 39.976 40.800 0.191 0.000 1.085 358 D HN 0.325 nan 8.370 nan 0.000 0.506 359 F N 0.843 120.471 119.950 -0.537 0.000 2.269 359 F HA -0.079 4.449 4.527 0.003 0.000 0.301 359 F C 1.665 177.128 175.800 -0.561 0.000 1.082 359 F CA 0.663 57.965 58.000 -1.164 0.000 1.360 359 F CB -0.489 38.001 39.000 -0.850 0.000 1.041 359 F HN 0.141 nan 8.300 nan 0.000 0.512 360 Q N 1.123 120.296 119.800 -1.045 0.000 2.245 360 Q HA 0.105 4.446 4.340 0.002 0.000 0.201 360 Q C 2.081 177.905 176.000 -0.294 0.000 0.955 360 Q CA 1.086 56.495 55.803 -0.656 0.000 0.870 360 Q CB -0.639 27.686 28.738 -0.689 0.000 0.945 360 Q HN 0.728 nan 8.270 nan 0.000 0.461 361 G N 1.258 109.936 108.800 -0.204 0.000 2.153 361 G HA2 -0.318 3.643 3.960 0.002 0.000 0.252 361 G HA3 -0.318 3.643 3.960 0.002 0.000 0.252 361 G C 0.905 175.770 174.900 -0.059 0.000 0.994 361 G CA 0.933 45.994 45.100 -0.066 0.000 0.698 361 G HN 0.490 nan 8.290 nan 0.000 0.521 362 S N -1.604 114.031 115.700 -0.108 0.000 2.512 362 S HA 0.427 4.898 4.470 0.002 0.000 0.216 362 S C 1.609 176.057 174.600 -0.255 0.000 1.006 362 S CA 0.725 58.792 58.200 -0.221 0.000 0.915 362 S CB -0.055 62.910 63.200 -0.391 0.000 0.824 362 S HN 0.230 nan 8.310 nan 0.000 0.497 363 F N 1.416 121.281 119.950 -0.142 0.000 2.387 363 F HA 0.272 4.800 4.527 0.002 0.000 0.294 363 F C 1.977 177.743 175.800 -0.057 0.000 1.093 363 F CA -0.160 57.788 58.000 -0.086 0.000 1.420 363 F CB -0.352 38.611 39.000 -0.062 0.000 1.086 363 F HN 0.283 nan 8.300 nan 0.000 0.531 364 c N 0.238 118.930 118.600 0.154 0.000 2.754 364 c HA 0.642 5.214 4.570 0.002 0.000 0.276 364 c C 1.396 175.526 174.090 0.067 0.000 1.264 364 c CA -0.164 56.218 56.329 0.089 0.000 1.700 364 c CB -1.481 41.109 42.510 0.134 0.000 1.885 364 c HN 0.731 nan 8.230 nan 0.000 0.607 365 G N 1.318 110.140 108.800 0.037 0.000 2.698 365 G HA2 -0.103 3.858 3.960 0.002 0.000 0.233 365 G HA3 -0.103 3.858 3.960 0.002 0.000 0.233 365 G C 0.227 175.146 174.900 0.031 0.000 1.352 365 G CA 0.291 45.401 45.100 0.016 0.000 0.879 365 G HN 0.453 nan 8.290 nan 0.000 0.567 366 Q N -1.017 118.798 119.800 0.025 0.000 2.284 366 Q HA -0.260 4.082 4.340 0.002 0.000 0.205 366 Q C 0.960 176.977 176.000 0.028 0.000 0.682 366 Q CA 2.211 58.034 55.803 0.033 0.000 1.401 366 Q CB -2.105 26.665 28.738 0.054 0.000 1.643 366 Q HN 1.655 nan 8.270 nan 0.000 0.717 367 D N -1.271 119.137 120.400 0.013 0.000 3.044 367 D HA -0.219 4.422 4.640 0.002 0.000 0.223 367 D C 0.184 176.498 176.300 0.025 0.000 1.191 367 D CA 1.278 55.280 54.000 0.002 0.000 0.881 367 D CB -0.775 40.022 40.800 -0.004 0.000 1.115 367 D HN 0.393 nan 8.370 nan 0.000 0.408 368 L N 1.241 122.494 121.223 0.050 0.000 2.313 368 L HA 0.212 4.553 4.340 0.002 0.000 0.282 368 L C 0.543 177.467 176.870 0.090 0.000 1.092 368 L CA 0.037 54.925 54.840 0.079 0.000 0.831 368 L CB 0.515 42.630 42.059 0.093 0.000 1.159 368 L HN -0.115 nan 8.230 nan 0.000 0.442 369 R N 4.305 124.875 120.500 0.116 0.000 2.490 369 R HA 0.307 4.649 4.340 0.002 0.000 0.278 369 R C -0.283 176.175 176.300 0.264 0.000 1.069 369 R CA -0.388 55.777 56.100 0.108 0.000 1.080 369 R CB 0.246 30.675 30.300 0.215 0.000 1.030 369 R HN 0.628 nan 8.270 nan 0.000 0.491 370 F N 0.577 120.619 119.950 0.154 0.000 3.004 370 F HA -0.200 4.328 4.527 0.002 0.000 0.264 370 F C -1.231 174.639 175.800 0.116 0.000 0.979 370 F CA -0.078 58.014 58.000 0.153 0.000 0.896 370 F CB -1.158 37.923 39.000 0.134 0.000 0.813 370 F HN 0.593 nan 8.300 nan 0.000 0.804 371 P HA -0.240 nan 4.420 nan 0.000 0.216 371 P C 1.836 179.188 177.300 0.088 0.000 1.157 371 P CA 1.861 65.059 63.100 0.163 0.000 0.880 371 P CB 0.205 32.032 31.700 0.212 0.000 0.791 372 L N -0.844 120.378 121.223 -0.002 0.000 2.005 372 L HA -0.113 4.229 4.340 0.002 0.000 0.207 372 L C 2.739 179.633 176.870 0.040 0.000 1.072 372 L CA 2.253 57.043 54.840 -0.084 0.000 0.744 372 L CB -1.822 40.092 42.059 -0.241 0.000 0.895 372 L HN 0.029 nan 8.230 nan 0.000 0.433 373 T N -0.618 114.014 114.554 0.130 0.000 2.746 373 T HA -0.148 4.204 4.350 0.002 0.000 0.267 373 T C 1.760 176.525 174.700 0.108 0.000 1.039 373 T CA 1.252 63.434 62.100 0.136 0.000 1.142 373 T CB -0.279 68.704 68.868 0.191 0.000 0.866 373 T HN 0.272 nan 8.240 nan 0.000 0.444 374 N N 1.146 119.928 118.700 0.137 0.000 2.188 374 N HA 0.004 4.745 4.740 0.002 0.000 0.184 374 N C 2.195 177.751 175.510 0.077 0.000 1.018 374 N CA 1.203 54.317 53.050 0.107 0.000 0.858 374 N CB -0.379 38.188 38.487 0.133 0.000 0.989 374 N HN 0.430 nan 8.380 nan 0.000 0.426 375 A N 1.593 124.454 122.820 0.069 0.000 1.883 375 A HA -0.111 4.210 4.320 0.002 0.000 0.217 375 A C 2.317 179.926 177.584 0.041 0.000 1.186 375 A CA 0.996 53.062 52.037 0.048 0.000 0.624 375 A CB -0.699 18.320 19.000 0.031 0.000 0.822 375 A HN 0.217 nan 8.150 nan 0.000 0.444 376 I N -0.567 120.028 120.570 0.042 0.000 2.208 376 I HA -0.287 3.885 4.170 0.002 0.000 0.245 376 I C 2.589 178.730 176.117 0.039 0.000 1.097 376 I CA 1.938 63.260 61.300 0.036 0.000 1.363 376 I CB -0.339 37.689 38.000 0.046 0.000 1.051 376 I HN 0.426 nan 8.210 nan 0.000 0.413 377 K N 1.091 121.521 120.400 0.051 0.000 2.009 377 K HA -0.238 4.084 4.320 0.002 0.000 0.210 377 K C 1.728 178.361 176.600 0.055 0.000 1.049 377 K CA 2.141 58.461 56.287 0.056 0.000 0.929 377 K CB -0.098 32.437 32.500 0.057 0.000 0.714 377 K HN 0.224 nan 8.250 nan 0.000 0.440 378 D N 0.521 120.952 120.400 0.051 0.000 2.104 378 D HA -0.186 4.455 4.640 0.002 0.000 0.194 378 D C 1.851 178.178 176.300 0.045 0.000 0.994 378 D CA 1.545 55.573 54.000 0.047 0.000 0.830 378 D CB -0.428 40.399 40.800 0.044 0.000 0.959 378 D HN 0.396 nan 8.370 nan 0.000 0.452 379 A N 0.766 123.608 122.820 0.037 0.000 1.908 379 A HA -0.153 4.168 4.320 0.002 0.000 0.218 379 A C 2.442 180.041 177.584 0.026 0.000 1.181 379 A CA 1.073 53.126 52.037 0.026 0.000 0.627 379 A CB -0.834 18.175 19.000 0.014 0.000 0.818 379 A HN 0.217 nan 8.150 nan 0.000 0.445 380 L N -1.135 120.106 121.223 0.030 0.000 2.093 380 L HA -0.153 4.189 4.340 0.002 0.000 0.208 380 L C 2.967 179.928 176.870 0.151 0.000 1.085 380 L CA 1.056 55.930 54.840 0.058 0.000 0.755 380 L CB -0.388 41.720 42.059 0.082 0.000 0.904 380 L HN 0.436 nan 8.230 nan 0.000 0.435 381 A N -0.120 122.764 122.820 0.108 0.000 2.072 381 A HA 0.260 4.582 4.320 0.002 0.000 0.216 381 A C 1.423 179.053 177.584 0.077 0.000 1.156 381 A CA 0.588 52.683 52.037 0.096 0.000 0.701 381 A CB -0.416 18.625 19.000 0.069 0.000 0.816 381 A HN 0.295 nan 8.150 nan 0.000 0.458 382 A N -0.591 122.269 122.820 0.067 0.000 2.448 382 A HA 0.481 4.803 4.320 0.002 0.000 0.239 382 A C 0.988 178.607 177.584 0.059 0.000 1.080 382 A CA 0.652 52.721 52.037 0.053 0.000 0.779 382 A CB -0.624 18.402 19.000 0.043 0.000 1.026 382 A HN 1.057 nan 8.150 nan 0.000 0.499 383 T N 0.000 114.582 114.554 0.046 0.000 3.816 383 T HA 0.000 4.351 4.350 0.002 0.000 0.228 383 T CA 0.000 62.126 62.100 0.044 0.000 1.349 383 T CB 0.000 68.895 68.868 0.046 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658