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 2wld_1_A DATA FIRST_RESID 5 DATA SEQUENCE MYSEQGINNT INISTTSLTN ATQLTVIGNN NSVYIGNNCK IVSSNIRLKG DATA SEQUENCE NNITLFIADD VEIMGLVCSL HSDCSLQIQA KTTMGNGEIT IAEKGKISIG DATA SEQUENCE KDCMLAHGYE IRNTDMHPIY SLENGERINH GKDVIIGNHV WLGRNVTILK DATA SEQUENCE GVCIPNNVVV GSHTVLYKSF KEPNCVIAGS PAKIVKENIV WGRKMYHSTM DATA SEQUENCE YDDPTLNEFY 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.636 176.300 0.561 0.000 1.140 5 M CA 0.000 55.444 55.300 0.240 0.000 0.988 5 M CB 0.000 32.690 32.600 0.150 0.000 1.302 6 Y N -1.072 119.220 120.300 -0.014 0.000 2.552 6 Y HA 0.782 5.333 4.550 0.002 0.000 0.337 6 Y C -0.485 175.410 175.900 -0.008 0.000 1.094 6 Y CA -1.237 56.856 58.100 -0.011 0.000 1.028 6 Y CB 1.672 40.127 38.460 -0.009 0.000 1.321 6 Y HN 0.094 nan 8.280 nan 0.000 0.456 7 S N 2.049 117.843 115.700 0.156 0.000 2.060 7 S HA 0.114 4.585 4.470 0.002 0.000 0.156 7 S C -1.107 173.549 174.600 0.093 0.000 1.690 7 S CA -0.489 57.762 58.200 0.086 0.000 1.238 7 S CB 0.198 63.425 63.200 0.045 0.000 1.150 7 S HN 0.658 nan 8.310 nan 0.000 0.437 8 E N 3.085 123.364 120.200 0.132 0.000 2.081 8 E HA 0.222 4.574 4.350 0.002 0.000 0.281 8 E C -0.885 175.754 176.600 0.065 0.000 0.986 8 E CA -0.194 56.267 56.400 0.102 0.000 0.796 8 E CB 1.023 30.809 29.700 0.143 0.000 1.085 8 E HN 0.789 nan 8.360 nan 0.000 0.398 9 Q N 3.884 123.708 119.800 0.039 0.000 2.309 9 Q HA 0.586 4.927 4.340 0.002 0.000 0.270 9 Q C -0.698 175.315 176.000 0.020 0.000 1.023 9 Q CA -0.409 55.411 55.803 0.029 0.000 0.758 9 Q CB 1.232 29.984 28.738 0.023 0.000 1.247 9 Q HN 0.787 nan 8.270 nan 0.000 0.455 10 G N 2.846 111.658 108.800 0.020 0.000 2.339 10 G HA2 0.099 4.060 3.960 0.002 0.000 0.275 10 G HA3 0.099 4.060 3.960 0.002 0.000 0.275 10 G C -1.538 173.371 174.900 0.016 0.000 1.323 10 G CA -0.863 44.246 45.100 0.016 0.000 0.927 10 G HN 0.566 nan 8.290 nan 0.000 0.486 11 I N 0.916 121.493 120.570 0.013 0.000 2.377 11 I HA 0.370 4.541 4.170 0.002 0.000 0.293 11 I C 0.043 176.167 176.117 0.011 0.000 0.987 11 I CA -0.572 60.736 61.300 0.013 0.000 1.185 11 I CB 1.622 39.629 38.000 0.012 0.000 1.341 11 I HN 0.577 nan 8.210 nan 0.000 0.455 12 N N 3.518 122.225 118.700 0.011 0.000 2.738 12 N HA -0.183 4.559 4.740 0.002 0.000 0.249 12 N C -0.790 174.723 175.510 0.005 0.000 1.047 12 N CA 0.496 53.551 53.050 0.009 0.000 0.707 12 N CB -1.292 37.201 38.487 0.009 0.000 0.937 12 N HN 0.534 nan 8.380 nan 0.000 0.545 13 N N 0.124 118.824 118.700 0.001 0.000 2.499 13 N HA 0.292 5.033 4.740 0.002 0.000 0.281 13 N C -0.230 175.266 175.510 -0.024 0.000 1.098 13 N CA 0.268 53.311 53.050 -0.013 0.000 0.979 13 N CB 0.938 39.414 38.487 -0.019 0.000 1.121 13 N HN 0.052 nan 8.380 nan 0.000 0.466 14 T N 2.335 116.870 114.554 -0.031 0.000 2.786 14 T HA 0.529 4.880 4.350 0.002 0.000 0.283 14 T C 0.313 174.964 174.700 -0.082 0.000 0.992 14 T CA -0.413 61.666 62.100 -0.037 0.000 0.954 14 T CB 0.671 69.538 68.868 -0.000 0.000 0.934 14 T HN 0.262 nan 8.240 nan 0.000 0.440 15 I N 4.093 124.571 120.570 -0.153 0.000 2.448 15 I HA 0.337 4.508 4.170 0.002 0.000 0.281 15 I C -0.563 175.446 176.117 -0.180 0.000 1.027 15 I CA -0.852 60.288 61.300 -0.268 0.000 1.111 15 I CB 1.225 38.830 38.000 -0.658 0.000 1.236 15 I HN 0.453 nan 8.210 nan 0.000 0.452 16 N N 8.441 127.083 118.700 -0.096 0.000 2.558 16 N HA 0.519 5.261 4.740 0.002 0.000 0.242 16 N C -0.827 174.583 175.510 -0.166 0.000 0.979 16 N CA -0.228 52.789 53.050 -0.054 0.000 0.931 16 N CB 2.140 40.675 38.487 0.080 0.000 1.122 16 N HN 0.480 nan 8.380 nan 0.000 0.508 17 I N 0.754 121.245 120.570 -0.132 0.000 2.389 17 I HA 0.139 4.310 4.170 0.002 0.000 0.288 17 I C 0.707 176.750 176.117 -0.123 0.000 0.999 17 I CA -0.683 60.518 61.300 -0.166 0.000 1.129 17 I CB 1.733 39.694 38.000 -0.066 0.000 1.288 17 I HN 0.270 nan 8.210 nan 0.000 0.444 18 S N 3.333 118.922 115.700 -0.185 0.000 2.552 18 S HA -0.028 4.443 4.470 0.002 0.000 0.289 18 S C 1.576 176.140 174.600 -0.060 0.000 1.304 18 S CA 0.152 58.285 58.200 -0.111 0.000 1.063 18 S CB 0.685 63.810 63.200 -0.124 0.000 0.848 18 S HN 0.824 nan 8.310 nan 0.000 0.499 19 T N 0.998 115.534 114.554 -0.030 0.000 3.025 19 T HA -0.100 4.252 4.350 0.002 0.000 0.270 19 T C 1.449 176.137 174.700 -0.019 0.000 1.126 19 T CA 1.382 63.473 62.100 -0.016 0.000 1.105 19 T CB -0.931 67.934 68.868 -0.005 0.000 0.884 19 T HN 0.785 nan 8.240 nan 0.000 0.522 20 T N -1.363 113.175 114.554 -0.027 0.000 3.144 20 T HA 0.350 4.701 4.350 0.002 0.000 0.249 20 T C 0.498 175.180 174.700 -0.030 0.000 1.089 20 T CA -0.580 61.507 62.100 -0.023 0.000 0.989 20 T CB -0.078 68.779 68.868 -0.019 0.000 0.992 20 T HN 0.217 nan 8.240 nan 0.000 0.540 21 S N 1.298 116.973 115.700 -0.041 0.000 2.525 21 S HA 0.633 5.105 4.470 0.002 0.000 0.290 21 S C -0.241 174.342 174.600 -0.029 0.000 1.152 21 S CA -0.830 57.343 58.200 -0.045 0.000 1.072 21 S CB 1.002 64.156 63.200 -0.077 0.000 1.027 21 S HN 0.386 nan 8.310 nan 0.000 0.500 22 L N 2.674 123.884 121.223 -0.022 0.000 2.312 22 L HA 0.443 4.785 4.340 0.002 0.000 0.281 22 L C 0.914 177.778 176.870 -0.010 0.000 1.070 22 L CA -0.361 54.471 54.840 -0.013 0.000 0.805 22 L CB 1.144 43.199 42.059 -0.008 0.000 1.174 22 L HN 0.833 nan 8.230 nan 0.000 0.434 23 T N -2.595 111.957 114.554 -0.005 0.000 3.288 23 T HA 0.153 4.505 4.350 0.002 0.000 0.293 23 T C 0.258 174.960 174.700 0.004 0.000 1.008 23 T CA -0.726 61.376 62.100 0.002 0.000 0.929 23 T CB -0.596 68.280 68.868 0.013 0.000 1.152 23 T HN 0.457 nan 8.240 nan 0.000 0.517 24 N N 2.882 121.583 118.700 0.001 0.000 2.223 24 N HA 0.339 5.080 4.740 0.002 0.000 0.271 24 N C 1.116 176.628 175.510 0.004 0.000 1.315 24 N CA 1.026 54.077 53.050 0.001 0.000 0.835 24 N CB -0.047 38.441 38.487 0.001 0.000 1.066 24 N HN 0.626 nan 8.380 nan 0.000 0.486 25 A N 0.602 123.422 122.820 0.001 0.000 3.021 25 A HA -0.213 4.108 4.320 0.002 0.000 0.257 25 A C 0.435 178.023 177.584 0.006 0.000 1.277 25 A CA 1.216 53.254 52.037 0.002 0.000 1.012 25 A CB -2.312 16.690 19.000 0.003 0.000 1.147 25 A HN 0.557 nan 8.150 nan 0.000 0.861 26 T N 0.486 115.045 114.554 0.009 0.000 2.795 26 T HA 0.518 4.869 4.350 0.002 0.000 0.282 26 T C -0.162 174.550 174.700 0.019 0.000 0.980 26 T CA 0.035 62.144 62.100 0.015 0.000 1.012 26 T CB 1.403 70.282 68.868 0.018 0.000 0.936 26 T HN 0.541 nan 8.240 nan 0.000 0.457 27 Q N 3.166 122.978 119.800 0.019 0.000 2.331 27 Q HA 0.548 4.889 4.340 0.002 0.000 0.257 27 Q C -1.394 174.624 176.000 0.030 0.000 0.957 27 Q CA -0.660 55.157 55.803 0.023 0.000 0.923 27 Q CB 0.669 29.415 28.738 0.014 0.000 1.212 27 Q HN 0.492 nan 8.270 nan 0.000 0.443 28 L N 3.891 125.144 121.223 0.050 0.000 2.305 28 L HA 0.685 5.027 4.340 0.002 0.000 0.284 28 L C -1.228 175.677 176.870 0.057 0.000 1.013 28 L CA 0.207 55.077 54.840 0.051 0.000 0.819 28 L CB 2.092 44.192 42.059 0.068 0.000 1.227 28 L HN 0.650 nan 8.230 nan 0.000 0.417 29 T N 4.461 119.033 114.554 0.029 0.000 2.841 29 T HA 0.664 5.016 4.350 0.002 0.000 0.285 29 T C -1.028 173.676 174.700 0.007 0.000 0.991 29 T CA -0.449 61.666 62.100 0.025 0.000 0.966 29 T CB 1.661 70.537 68.868 0.012 0.000 0.962 29 T HN 0.319 nan 8.240 nan 0.000 0.438 30 V N 4.962 124.884 119.914 0.013 0.000 2.447 30 V HA 0.494 4.615 4.120 0.002 0.000 0.292 30 V C -0.652 175.443 176.094 0.002 0.000 1.021 30 V CA -0.699 61.598 62.300 -0.004 0.000 0.850 30 V CB 1.193 33.008 31.823 -0.015 0.000 1.005 30 V HN 0.819 nan 8.190 nan 0.000 0.426 31 I N 4.652 125.218 120.570 -0.007 0.000 2.420 31 I HA 0.847 5.019 4.170 0.002 0.000 0.282 31 I C 0.637 176.753 176.117 -0.003 0.000 1.019 31 I CA -0.129 61.170 61.300 -0.002 0.000 1.130 31 I CB 1.465 39.462 38.000 -0.005 0.000 1.262 31 I HN 0.820 nan 8.210 nan 0.000 0.454 32 G N 5.386 114.188 108.800 0.004 0.000 2.302 32 G HA2 -0.022 3.940 3.960 0.002 0.000 0.276 32 G HA3 -0.022 3.940 3.960 0.002 0.000 0.276 32 G C -1.861 173.043 174.900 0.007 0.000 1.316 32 G CA -0.840 44.263 45.100 0.006 0.000 0.988 32 G HN 0.429 nan 8.290 nan 0.000 0.479 33 N N 0.372 119.077 118.700 0.008 0.000 2.272 33 N HA 0.513 5.255 4.740 0.002 0.000 0.305 33 N C 0.157 175.672 175.510 0.008 0.000 1.103 33 N CA -0.239 52.816 53.050 0.009 0.000 0.791 33 N CB 1.495 39.988 38.487 0.011 0.000 1.356 33 N HN 0.808 nan 8.380 nan 0.000 0.486 34 N N -0.330 118.374 118.700 0.007 0.000 2.747 34 N HA -0.179 4.562 4.740 0.002 0.000 0.249 34 N C -1.112 174.403 175.510 0.008 0.000 1.107 34 N CA 0.481 53.535 53.050 0.008 0.000 0.707 34 N CB -0.813 37.680 38.487 0.009 0.000 1.054 34 N HN 0.511 nan 8.380 nan 0.000 0.555 35 N N 0.344 119.045 118.700 0.003 0.000 2.509 35 N HA 0.394 5.135 4.740 0.002 0.000 0.287 35 N C -0.579 174.931 175.510 -0.000 0.000 1.121 35 N CA -0.006 53.045 53.050 0.002 0.000 0.977 35 N CB 1.408 39.892 38.487 -0.005 0.000 1.167 35 N HN 0.046 nan 8.380 nan 0.000 0.476 36 S N 0.370 116.078 115.700 0.013 0.000 2.557 36 S HA 0.507 4.978 4.470 0.002 0.000 0.291 36 S C -0.452 174.171 174.600 0.039 0.000 1.116 36 S CA -0.777 57.437 58.200 0.024 0.000 0.992 36 S CB 1.832 65.061 63.200 0.048 0.000 1.028 36 S HN 0.229 nan 8.310 nan 0.000 0.484 37 V N 3.592 123.516 119.914 0.017 0.000 2.531 37 V HA 0.486 4.607 4.120 0.002 0.000 0.301 37 V C -1.501 174.623 176.094 0.051 0.000 1.034 37 V CA -0.668 61.640 62.300 0.013 0.000 0.865 37 V CB 1.485 33.262 31.823 -0.077 0.000 0.995 37 V HN 0.909 nan 8.190 nan 0.000 0.424 38 Y N 5.961 126.228 120.300 -0.056 0.000 2.350 38 Y HA 0.758 5.309 4.550 0.002 0.000 0.338 38 Y C -0.758 174.995 175.900 -0.245 0.000 0.961 38 Y CA -0.831 57.196 58.100 -0.122 0.000 1.100 38 Y CB 1.491 39.907 38.460 -0.073 0.000 1.179 38 Y HN 0.553 nan 8.280 nan 0.000 0.454 39 I N 6.409 126.462 120.570 -0.861 0.000 2.466 39 I HA 0.487 4.658 4.170 0.002 0.000 0.289 39 I C 0.589 176.142 176.117 -0.939 0.000 1.026 39 I CA -0.740 60.124 61.300 -0.727 0.000 1.078 39 I CB 1.841 39.625 38.000 -0.359 0.000 1.249 39 I HN 0.851 nan 8.210 nan 0.000 0.429 40 G N 4.625 112.994 108.800 -0.719 0.000 2.546 40 G HA2 0.223 4.184 3.960 0.002 0.000 0.239 40 G HA3 0.223 4.184 3.960 0.002 0.000 0.239 40 G C -0.312 174.458 174.900 -0.217 0.000 1.476 40 G CA -0.539 44.304 45.100 -0.427 0.000 1.064 40 G HN 0.651 nan 8.290 nan 0.000 0.561 41 N N 0.441 119.088 118.700 -0.089 0.000 2.518 41 N HA 0.219 4.961 4.740 0.002 0.000 0.283 41 N C -0.192 175.292 175.510 -0.042 0.000 1.119 41 N CA -0.383 52.636 53.050 -0.053 0.000 0.983 41 N CB 0.602 39.082 38.487 -0.011 0.000 1.139 41 N HN 0.451 nan 8.380 nan 0.000 0.465 42 N N -0.504 118.174 118.700 -0.036 0.000 2.725 42 N HA -0.181 4.561 4.740 0.002 0.000 0.249 42 N C -1.056 174.438 175.510 -0.028 0.000 1.103 42 N CA 0.464 53.500 53.050 -0.024 0.000 0.707 42 N CB -1.776 36.705 38.487 -0.010 0.000 1.043 42 N HN 0.367 nan 8.380 nan 0.000 0.553 43 C N 0.716 119.988 119.300 -0.046 0.000 2.443 43 C HA 0.418 4.880 4.460 0.002 0.000 0.369 43 C C 1.093 176.065 174.990 -0.029 0.000 1.241 43 C CA -0.467 58.525 59.018 -0.043 0.000 2.413 43 C CB 1.162 28.858 27.740 -0.072 0.000 2.451 43 C HN 0.151 nan 8.230 nan 0.000 0.595 44 K N 2.247 122.636 120.400 -0.018 0.000 2.621 44 K HA 0.497 4.819 4.320 0.002 0.000 0.233 44 K C -1.348 175.251 176.600 -0.002 0.000 0.972 44 K CA 0.073 56.355 56.287 -0.008 0.000 0.988 44 K CB 0.898 33.398 32.500 0.000 0.000 1.187 44 K HN 0.552 nan 8.250 nan 0.000 0.471 45 I N 4.194 124.762 120.570 -0.004 0.000 2.388 45 I HA 0.210 4.381 4.170 0.002 0.000 0.281 45 I C -0.156 175.968 176.117 0.011 0.000 1.046 45 I CA -1.037 60.266 61.300 0.004 0.000 1.187 45 I CB 1.136 39.133 38.000 -0.006 0.000 1.351 45 I HN 0.193 nan 8.210 nan 0.000 0.472 46 V N 0.961 120.887 119.914 0.020 0.000 3.001 46 V HA 0.575 4.697 4.120 0.002 0.000 0.314 46 V C 0.627 176.736 176.094 0.025 0.000 1.099 46 V CA -0.715 61.597 62.300 0.019 0.000 0.989 46 V CB 1.663 33.497 31.823 0.018 0.000 1.040 46 V HN 0.754 nan 8.190 nan 0.000 0.434 47 S N 0.500 116.211 115.700 0.018 0.000 3.419 47 S HA -0.176 4.296 4.470 0.002 0.000 0.350 47 S C 0.606 175.216 174.600 0.018 0.000 1.128 47 S CA 1.204 59.413 58.200 0.015 0.000 0.999 47 S CB -1.876 61.333 63.200 0.015 0.000 0.923 47 S HN 1.193 nan 8.310 nan 0.000 0.522 48 S N 1.264 116.977 115.700 0.022 0.000 2.722 48 S HA 0.675 5.147 4.470 0.002 0.000 0.292 48 S C 0.117 174.728 174.600 0.018 0.000 1.135 48 S CA -0.783 57.432 58.200 0.025 0.000 1.003 48 S CB 1.198 64.419 63.200 0.035 0.000 1.067 48 S HN 0.446 nan 8.310 nan 0.000 0.546 49 N N 1.431 120.141 118.700 0.018 0.000 2.577 49 N HA 0.367 5.109 4.740 0.002 0.000 0.275 49 N C -1.811 173.707 175.510 0.014 0.000 1.091 49 N CA -0.238 52.820 53.050 0.013 0.000 0.843 49 N CB 0.262 38.753 38.487 0.006 0.000 1.295 49 N HN 0.521 nan 8.380 nan 0.000 0.530 50 I N 3.238 123.816 120.570 0.014 0.000 2.354 50 I HA 0.404 4.576 4.170 0.002 0.000 0.286 50 I C 0.148 176.264 176.117 -0.001 0.000 1.007 50 I CA -0.591 60.715 61.300 0.011 0.000 1.167 50 I CB 1.079 39.087 38.000 0.014 0.000 1.320 50 I HN 0.132 nan 8.210 nan 0.000 0.458 51 R N 6.408 126.898 120.500 -0.016 0.000 2.360 51 R HA 0.568 4.909 4.340 0.002 0.000 0.318 51 R C -1.425 174.838 176.300 -0.063 0.000 0.950 51 R CA -1.000 55.077 56.100 -0.037 0.000 0.837 51 R CB 1.845 32.115 30.300 -0.050 0.000 1.165 51 R HN 0.364 nan 8.270 nan 0.000 0.458 52 L N 3.526 124.717 121.223 -0.053 0.000 2.264 52 L HA 0.354 4.695 4.340 0.002 0.000 0.287 52 L C 0.008 176.834 176.870 -0.074 0.000 1.039 52 L CA 0.128 54.931 54.840 -0.062 0.000 0.829 52 L CB 0.903 42.943 42.059 -0.031 0.000 1.211 52 L HN 0.352 nan 8.230 nan 0.000 0.427 53 K N 2.857 123.180 120.400 -0.129 0.000 2.483 53 K HA 0.743 5.064 4.320 0.002 0.000 0.256 53 K C -0.212 176.347 176.600 -0.068 0.000 0.961 53 K CA -0.047 56.178 56.287 -0.103 0.000 0.873 53 K CB 1.398 33.818 32.500 -0.134 0.000 1.107 53 K HN 0.730 nan 8.250 nan 0.000 0.432 54 G N 2.577 111.367 108.800 -0.017 0.000 2.293 54 G HA2 -0.109 3.853 3.960 0.002 0.000 0.282 54 G HA3 -0.109 3.853 3.960 0.002 0.000 0.282 54 G C -1.753 173.155 174.900 0.013 0.000 1.299 54 G CA -0.956 44.152 45.100 0.014 0.000 1.018 54 G HN 0.540 nan 8.290 nan 0.000 0.478 55 N N 1.360 120.073 118.700 0.022 0.000 2.272 55 N HA 0.506 5.247 4.740 0.002 0.000 0.305 55 N C 0.078 175.600 175.510 0.020 0.000 1.103 55 N CA -0.382 52.679 53.050 0.018 0.000 0.791 55 N CB 1.437 39.935 38.487 0.019 0.000 1.356 55 N HN 0.718 nan 8.380 nan 0.000 0.486 56 N N -0.073 118.637 118.700 0.017 0.000 2.776 56 N HA -0.163 4.578 4.740 0.002 0.000 0.249 56 N C -0.656 174.867 175.510 0.022 0.000 1.111 56 N CA 0.584 53.644 53.050 0.018 0.000 0.711 56 N CB -1.404 37.093 38.487 0.017 0.000 1.065 56 N HN 0.573 nan 8.380 nan 0.000 0.556 57 I N 0.975 121.558 120.570 0.021 0.000 2.472 57 I HA 0.236 4.407 4.170 0.002 0.000 0.290 57 I C 1.071 177.207 176.117 0.032 0.000 1.016 57 I CA -0.224 61.092 61.300 0.026 0.000 1.348 57 I CB 1.412 39.423 38.000 0.018 0.000 1.417 57 I HN 0.100 nan 8.210 nan 0.000 0.521 58 T N 4.330 118.910 114.554 0.044 0.000 2.848 58 T HA 0.653 5.005 4.350 0.002 0.000 0.285 58 T C -0.923 173.830 174.700 0.089 0.000 0.995 58 T CA -0.755 61.385 62.100 0.066 0.000 0.970 58 T CB 1.750 70.659 68.868 0.069 0.000 0.976 58 T HN 0.349 nan 8.240 nan 0.000 0.441 59 L N 3.770 125.057 121.223 0.108 0.000 2.349 59 L HA 0.816 5.157 4.340 0.002 0.000 0.278 59 L C -1.783 175.212 176.870 0.208 0.000 0.996 59 L CA -1.100 53.814 54.840 0.124 0.000 0.825 59 L CB 1.363 43.458 42.059 0.061 0.000 1.243 59 L HN 0.832 nan 8.230 nan 0.000 0.412 60 F N 6.454 126.454 119.950 0.082 0.000 2.499 60 F HA 0.689 5.217 4.527 0.002 0.000 0.333 60 F C -1.125 174.754 175.800 0.131 0.000 1.138 60 F CA -0.568 57.519 58.000 0.145 0.000 0.945 60 F CB 1.069 40.127 39.000 0.096 0.000 1.181 60 F HN 0.348 nan 8.300 nan 0.000 0.435 61 I N 6.385 126.765 120.570 -0.317 0.000 2.418 61 I HA 0.535 4.706 4.170 0.002 0.000 0.287 61 I C 0.249 176.125 176.117 -0.400 0.000 1.008 61 I CA -0.679 60.481 61.300 -0.234 0.000 1.104 61 I CB 1.543 39.456 38.000 -0.145 0.000 1.264 61 I HN 0.761 nan 8.210 nan 0.000 0.438 62 A N 5.235 127.945 122.820 -0.184 0.000 2.296 62 A HA 0.318 4.639 4.320 0.002 0.000 0.276 62 A C -0.181 177.379 177.584 -0.041 0.000 1.356 62 A CA -0.346 51.654 52.037 -0.061 0.000 0.825 62 A CB 0.203 19.304 19.000 0.168 0.000 1.308 62 A HN 0.630 nan 8.150 nan 0.000 0.515 63 D N 0.453 120.868 120.400 0.025 0.000 2.372 63 D HA 0.281 4.923 4.640 0.002 0.000 0.243 63 D C -0.295 176.010 176.300 0.008 0.000 1.121 63 D CA 0.665 54.670 54.000 0.008 0.000 0.898 63 D CB 0.376 41.198 40.800 0.036 0.000 1.202 63 D HN 0.450 nan 8.370 nan 0.000 0.428 64 D N -0.540 119.857 120.400 -0.005 0.000 2.945 64 D HA -0.156 4.485 4.640 0.002 0.000 0.225 64 D C -0.401 175.903 176.300 0.006 0.000 1.158 64 D CA 0.386 54.388 54.000 0.004 0.000 0.805 64 D CB -1.233 39.576 40.800 0.016 0.000 1.098 64 D HN 0.079 nan 8.370 nan 0.000 0.426 65 V N 0.821 120.732 119.914 -0.006 0.000 2.583 65 V HA 0.164 4.285 4.120 0.002 0.000 0.287 65 V C 0.740 176.831 176.094 -0.006 0.000 1.051 65 V CA 0.242 62.541 62.300 -0.003 0.000 1.010 65 V CB 1.614 33.430 31.823 -0.011 0.000 0.988 65 V HN 0.002 nan 8.190 nan 0.000 0.478 66 E N 5.549 125.750 120.200 0.002 0.000 2.218 66 E HA 0.646 4.998 4.350 0.002 0.000 0.263 66 E C -1.233 175.375 176.600 0.013 0.000 0.879 66 E CA -0.473 55.930 56.400 0.005 0.000 0.762 66 E CB 2.513 32.216 29.700 0.006 0.000 1.166 66 E HN 0.503 nan 8.360 nan 0.000 0.415 67 I N 3.147 123.731 120.570 0.024 0.000 2.534 67 I HA 0.357 4.528 4.170 0.002 0.000 0.288 67 I C -0.851 175.301 176.117 0.059 0.000 1.077 67 I CA -0.653 60.676 61.300 0.049 0.000 1.051 67 I CB 1.916 39.945 38.000 0.048 0.000 1.234 67 I HN 0.452 nan 8.210 nan 0.000 0.425 68 M N 5.764 125.417 119.600 0.088 0.000 2.093 68 M HA 0.539 5.020 4.480 0.002 0.000 0.297 68 M C 0.319 176.686 176.300 0.111 0.000 0.938 68 M CA 0.048 55.403 55.300 0.091 0.000 0.920 68 M CB 1.417 34.079 32.600 0.104 0.000 1.517 68 M HN 0.809 nan 8.290 nan 0.000 0.427 69 G N 3.804 112.647 108.800 0.071 0.000 2.256 69 G HA2 -0.222 3.739 3.960 0.002 0.000 0.272 69 G HA3 -0.222 3.739 3.960 0.002 0.000 0.272 69 G C -0.892 174.032 174.900 0.040 0.000 1.076 69 G CA 0.173 45.300 45.100 0.044 0.000 0.882 69 G HN 0.768 nan 8.290 nan 0.000 0.497 70 L N 0.495 121.761 121.223 0.071 0.000 2.319 70 L HA 0.687 5.029 4.340 0.002 0.000 0.280 70 L C 0.231 177.125 176.870 0.040 0.000 1.099 70 L CA -0.614 54.278 54.840 0.086 0.000 0.828 70 L CB 1.673 43.820 42.059 0.145 0.000 1.150 70 L HN 0.121 nan 8.230 nan 0.000 0.442 71 V N 5.658 125.580 119.914 0.013 0.000 2.328 71 V HA 0.321 4.442 4.120 0.002 0.000 0.278 71 V C -0.225 175.888 176.094 0.032 0.000 1.021 71 V CA -0.449 61.857 62.300 0.010 0.000 0.838 71 V CB 0.930 32.745 31.823 -0.013 0.000 0.999 71 V HN 0.933 nan 8.190 nan 0.000 0.447 72 C N 4.862 124.183 119.300 0.034 0.000 2.364 72 C HA 0.748 5.210 4.460 0.002 0.000 0.324 72 C C 0.209 175.210 174.990 0.018 0.000 1.234 72 C CA -0.238 58.806 59.018 0.043 0.000 1.417 72 C CB 0.933 28.704 27.740 0.051 0.000 2.101 72 C HN 0.856 nan 8.230 nan 0.000 0.466 73 S N 5.515 121.229 115.700 0.024 0.000 2.498 73 S HA 0.833 5.304 4.470 0.002 0.000 0.317 73 S C -1.223 173.374 174.600 -0.005 0.000 1.090 73 S CA -0.415 57.774 58.200 -0.017 0.000 1.089 73 S CB 0.475 63.684 63.200 0.016 0.000 0.997 73 S HN 0.677 nan 8.310 nan 0.000 0.470 74 L N 5.013 126.183 121.223 -0.089 0.000 2.365 74 L HA 0.614 4.955 4.340 0.002 0.000 0.273 74 L C -0.286 176.475 176.870 -0.181 0.000 1.000 74 L CA -0.336 54.484 54.840 -0.032 0.000 0.819 74 L CB 1.935 43.995 42.059 0.001 0.000 1.284 74 L HN 0.744 nan 8.230 nan 0.000 0.418 75 H N -0.615 118.462 119.070 0.011 0.000 2.748 75 H HA 0.537 5.094 4.556 0.002 0.000 0.315 75 H C -0.167 175.167 175.328 0.010 0.000 1.429 75 H CA -0.837 55.215 56.048 0.007 0.000 1.444 75 H CB 0.847 30.610 29.762 0.000 0.000 1.827 75 H HN 0.481 nan 8.280 nan 0.000 0.754 76 S N 1.374 117.160 115.700 0.143 0.000 2.558 76 S HA -0.053 4.418 4.470 0.002 0.000 0.293 76 S C 0.047 174.686 174.600 0.065 0.000 1.292 76 S CA 0.573 58.818 58.200 0.076 0.000 1.063 76 S CB -0.247 62.991 63.200 0.063 0.000 0.831 76 S HN 0.759 nan 8.310 nan 0.000 0.499 77 D N -0.765 119.662 120.400 0.045 0.000 3.079 77 D HA -0.162 4.479 4.640 0.002 0.000 0.214 77 D C -0.077 176.246 176.300 0.039 0.000 1.145 77 D CA 0.702 54.723 54.000 0.036 0.000 0.958 77 D CB -1.822 38.997 40.800 0.031 0.000 1.117 77 D HN 0.492 nan 8.370 nan 0.000 0.416 78 C N 0.410 119.741 119.300 0.051 0.000 2.422 78 C HA 0.668 5.130 4.460 0.002 0.000 0.364 78 C C 0.998 176.016 174.990 0.047 0.000 1.251 78 C CA -0.285 58.765 59.018 0.053 0.000 2.441 78 C CB 1.695 29.481 27.740 0.076 0.000 2.393 78 C HN 0.380 nan 8.230 nan 0.000 0.606 79 S N 0.773 116.502 115.700 0.048 0.000 2.572 79 S HA 0.695 5.166 4.470 0.002 0.000 0.274 79 S C -1.551 173.084 174.600 0.059 0.000 1.150 79 S CA -0.450 57.781 58.200 0.051 0.000 0.944 79 S CB 1.022 64.244 63.200 0.037 0.000 1.071 79 S HN 0.653 nan 8.310 nan 0.000 0.479 80 L N 4.598 125.867 121.223 0.077 0.000 2.381 80 L HA 0.698 5.040 4.340 0.002 0.000 0.274 80 L C -0.803 176.143 176.870 0.127 0.000 0.988 80 L CA 0.009 54.900 54.840 0.085 0.000 0.824 80 L CB 1.791 43.896 42.059 0.077 0.000 1.263 80 L HN 0.845 nan 8.230 nan 0.000 0.410 81 Q N 5.553 125.429 119.800 0.127 0.000 2.323 81 Q HA 0.639 4.981 4.340 0.002 0.000 0.271 81 Q C -1.970 174.132 176.000 0.170 0.000 1.048 81 Q CA -0.627 55.296 55.803 0.200 0.000 0.792 81 Q CB 1.912 30.726 28.738 0.126 0.000 1.280 81 Q HN 0.797 nan 8.270 nan 0.000 0.441 82 I N 3.699 124.398 120.570 0.215 0.000 2.439 82 I HA 0.271 4.442 4.170 0.002 0.000 0.285 82 I C -0.190 176.032 176.117 0.176 0.000 1.021 82 I CA -0.846 60.537 61.300 0.139 0.000 1.091 82 I CB 1.851 39.896 38.000 0.075 0.000 1.242 82 I HN 0.558 nan 8.210 nan 0.000 0.439 83 Q N 3.352 123.245 119.800 0.156 0.000 2.237 83 Q HA 0.554 4.895 4.340 0.002 0.000 0.219 83 Q C 0.160 176.232 176.000 0.121 0.000 0.999 83 Q CA -0.660 55.247 55.803 0.173 0.000 0.959 83 Q CB 1.285 30.109 28.738 0.144 0.000 1.173 83 Q HN 0.731 nan 8.270 nan 0.000 0.527 84 A N 0.900 123.792 122.820 0.119 0.000 2.540 84 A HA 0.031 4.352 4.320 0.002 0.000 0.239 84 A C 0.330 177.958 177.584 0.072 0.000 1.061 84 A CA 0.554 52.642 52.037 0.085 0.000 0.758 84 A CB -0.155 18.893 19.000 0.080 0.000 0.991 84 A HN 0.749 nan 8.150 nan 0.000 0.502 85 K N -0.345 120.088 120.400 0.055 0.000 3.512 85 K HA -0.134 4.187 4.320 0.002 0.000 0.309 85 K C 0.162 176.798 176.600 0.061 0.000 1.350 85 K CA 1.253 57.571 56.287 0.053 0.000 0.960 85 K CB -2.380 30.155 32.500 0.059 0.000 1.290 85 K HN 0.760 nan 8.250 nan 0.000 0.454 86 T N 2.098 116.686 114.554 0.057 0.000 2.919 86 T HA 0.237 4.588 4.350 0.002 0.000 0.302 86 T C 0.479 175.189 174.700 0.016 0.000 1.031 86 T CA 0.464 62.592 62.100 0.046 0.000 1.127 86 T CB 1.018 69.909 68.868 0.039 0.000 0.952 86 T HN 0.304 nan 8.240 nan 0.000 0.540 87 T N 1.203 115.755 114.554 -0.003 0.000 2.876 87 T HA 0.782 5.134 4.350 0.002 0.000 0.289 87 T C -0.637 174.028 174.700 -0.057 0.000 1.014 87 T CA -1.036 61.050 62.100 -0.024 0.000 0.986 87 T CB 1.151 70.001 68.868 -0.029 0.000 1.021 87 T HN 0.469 nan 8.240 nan 0.000 0.458 88 M N 1.933 121.513 119.600 -0.034 0.000 2.324 88 M HA 0.587 5.068 4.480 0.002 0.000 0.288 88 M C 0.540 176.892 176.300 0.086 0.000 1.097 88 M CA -0.710 54.580 55.300 -0.017 0.000 0.928 88 M CB 2.646 35.221 32.600 -0.041 0.000 1.648 88 M HN 0.982 nan 8.290 nan 0.000 0.460 89 G N 1.370 110.245 108.800 0.126 0.000 2.630 89 G HA2 0.361 4.322 3.960 0.002 0.000 0.223 89 G HA3 0.361 4.322 3.960 0.002 0.000 0.223 89 G C -0.439 174.660 174.900 0.333 0.000 1.434 89 G CA -0.820 44.330 45.100 0.084 0.000 1.057 89 G HN 0.806 nan 8.290 nan 0.000 0.570 90 N N -0.115 118.875 118.700 0.484 0.000 2.458 90 N HA 0.429 5.170 4.740 0.002 0.000 0.258 90 N C 0.286 175.597 175.510 -0.331 0.000 1.219 90 N CA 0.716 53.838 53.050 0.120 0.000 0.902 90 N CB 0.709 39.218 38.487 0.036 0.000 1.076 90 N HN 0.800 nan 8.380 nan 0.000 0.455 91 G N 0.636 109.092 108.800 -0.572 0.000 2.325 91 G HA2 0.166 4.128 3.960 0.002 0.000 0.295 91 G HA3 0.166 4.128 3.960 0.002 0.000 0.295 91 G C -1.893 172.691 174.900 -0.527 0.000 1.274 91 G CA -0.651 43.780 45.100 -1.114 0.000 0.857 91 G HN 0.499 nan 8.290 nan 0.000 0.499 92 E N -0.672 119.319 120.200 -0.348 0.000 2.275 92 E HA 0.630 4.982 4.350 0.002 0.000 0.270 92 E C -1.244 175.427 176.600 0.119 0.000 0.882 92 E CA -0.641 55.736 56.400 -0.039 0.000 0.758 92 E CB 2.147 31.814 29.700 -0.055 0.000 1.195 92 E HN 0.428 nan 8.360 nan 0.000 0.419 93 I N 2.550 123.195 120.570 0.125 0.000 2.466 93 I HA 0.348 4.519 4.170 0.002 0.000 0.289 93 I C -0.793 175.376 176.117 0.086 0.000 1.026 93 I CA -0.537 60.837 61.300 0.123 0.000 1.078 93 I CB 2.408 40.489 38.000 0.134 0.000 1.249 93 I HN 0.373 nan 8.210 nan 0.000 0.429 94 T N 6.902 121.503 114.554 0.078 0.000 2.840 94 T HA 0.632 4.983 4.350 0.002 0.000 0.287 94 T C -0.413 174.337 174.700 0.083 0.000 0.991 94 T CA -0.358 61.794 62.100 0.086 0.000 0.964 94 T CB 1.240 70.152 68.868 0.072 0.000 0.954 94 T HN 0.268 nan 8.240 nan 0.000 0.438 95 I N 2.464 123.105 120.570 0.119 0.000 2.466 95 I HA 0.820 4.992 4.170 0.002 0.000 0.289 95 I C 0.086 176.294 176.117 0.151 0.000 1.026 95 I CA -0.948 60.413 61.300 0.103 0.000 1.078 95 I CB 1.689 39.742 38.000 0.088 0.000 1.249 95 I HN 0.741 nan 8.210 nan 0.000 0.429 96 A N 3.844 126.689 122.820 0.042 0.000 2.566 96 A HA 0.683 5.005 4.320 0.002 0.000 0.291 96 A C -0.213 177.355 177.584 -0.027 0.000 1.278 96 A CA -0.513 51.499 52.037 -0.041 0.000 0.711 96 A CB 0.951 19.793 19.000 -0.263 0.000 1.332 96 A HN 0.781 nan 8.150 nan 0.000 0.478 97 E N 0.025 120.193 120.200 -0.054 0.000 2.440 97 E HA -0.222 4.129 4.350 0.002 0.000 0.246 97 E C -0.610 176.001 176.600 0.017 0.000 1.165 97 E CA 0.785 57.177 56.400 -0.013 0.000 0.726 97 E CB -1.686 28.011 29.700 -0.005 0.000 1.271 97 E HN 0.632 nan 8.360 nan 0.000 0.397 98 K N -2.678 117.738 120.400 0.026 0.000 3.069 98 K HA -0.231 4.091 4.320 0.002 0.000 0.267 98 K C 0.493 177.110 176.600 0.029 0.000 1.082 98 K CA 0.877 57.183 56.287 0.032 0.000 0.782 98 K CB -1.673 30.843 32.500 0.026 0.000 1.230 98 K HN 0.469 nan 8.250 nan 0.000 0.488 99 G N 0.973 109.792 108.800 0.031 0.000 2.642 99 G HA2 0.630 4.592 3.960 0.002 0.000 0.291 99 G HA3 0.630 4.592 3.960 0.002 0.000 0.291 99 G C -0.572 174.348 174.900 0.032 0.000 1.345 99 G CA -0.637 44.480 45.100 0.028 0.000 1.043 99 G HN 0.179 nan 8.290 nan 0.000 0.528 100 K N -1.549 118.869 120.400 0.029 0.000 2.512 100 K HA 0.723 5.045 4.320 0.002 0.000 0.263 100 K C -1.639 174.980 176.600 0.033 0.000 0.966 100 K CA -0.881 55.425 56.287 0.032 0.000 0.851 100 K CB 2.392 34.906 32.500 0.023 0.000 1.395 100 K HN 0.362 nan 8.250 nan 0.000 0.440 101 I N 1.364 121.958 120.570 0.039 0.000 2.582 101 I HA 0.287 4.458 4.170 0.002 0.000 0.292 101 I C -0.981 175.161 176.117 0.042 0.000 1.066 101 I CA -0.788 60.535 61.300 0.038 0.000 1.053 101 I CB 2.424 40.449 38.000 0.042 0.000 1.241 101 I HN 0.899 nan 8.210 nan 0.000 0.421 102 S N 6.935 122.657 115.700 0.038 0.000 2.557 102 S HA 0.723 5.194 4.470 0.002 0.000 0.291 102 S C -1.056 173.569 174.600 0.043 0.000 1.116 102 S CA -0.654 57.572 58.200 0.044 0.000 0.992 102 S CB 1.537 64.757 63.200 0.033 0.000 1.028 102 S HN 0.485 nan 8.310 nan 0.000 0.484 103 I N 3.501 124.102 120.570 0.051 0.000 2.378 103 I HA 0.496 4.668 4.170 0.002 0.000 0.291 103 I C 1.190 177.347 176.117 0.067 0.000 0.992 103 I CA -0.859 60.468 61.300 0.044 0.000 1.154 103 I CB 1.696 39.706 38.000 0.018 0.000 1.315 103 I HN 0.912 nan 8.210 nan 0.000 0.448 104 G N 5.424 114.269 108.800 0.075 0.000 2.525 104 G HA2 0.255 4.217 3.960 0.002 0.000 0.276 104 G HA3 0.255 4.217 3.960 0.002 0.000 0.276 104 G C -0.202 174.763 174.900 0.108 0.000 1.388 104 G CA -0.600 44.556 45.100 0.093 0.000 1.050 104 G HN 0.541 nan 8.290 nan 0.000 0.520 105 K N -0.244 120.227 120.400 0.119 0.000 2.270 105 K HA 0.197 4.519 4.320 0.002 0.000 0.276 105 K C -0.118 176.580 176.600 0.164 0.000 1.023 105 K CA 0.162 56.522 56.287 0.122 0.000 0.955 105 K CB 0.804 33.364 32.500 0.100 0.000 0.975 105 K HN 0.547 nan 8.250 nan 0.000 0.471 106 D N 0.862 121.353 120.400 0.152 0.000 2.708 106 D HA -0.180 4.461 4.640 0.002 0.000 0.236 106 D C -0.904 175.561 176.300 0.275 0.000 1.146 106 D CA 0.369 54.490 54.000 0.202 0.000 0.662 106 D CB -1.147 39.793 40.800 0.233 0.000 1.059 106 D HN 0.425 nan 8.370 nan 0.000 0.428 107 C N 0.320 119.737 119.300 0.194 0.000 2.500 107 C HA 0.664 5.125 4.460 0.002 0.000 0.367 107 C C 0.954 175.996 174.990 0.086 0.000 1.283 107 C CA -0.665 58.456 59.018 0.172 0.000 2.456 107 C CB 0.932 28.719 27.740 0.077 0.000 2.457 107 C HN 0.575 nan 8.230 nan 0.000 0.632 108 M N 2.529 122.104 119.600 -0.043 0.000 2.067 108 M HA 0.495 4.976 4.480 0.002 0.000 0.286 108 M C -1.859 174.341 176.300 -0.167 0.000 0.922 108 M CA -0.354 54.834 55.300 -0.187 0.000 0.937 108 M CB 0.442 32.751 32.600 -0.484 0.000 1.550 108 M HN 0.480 nan 8.290 nan 0.000 0.433 109 L N 4.399 125.536 121.223 -0.143 0.000 2.276 109 L HA 0.697 5.038 4.340 0.002 0.000 0.286 109 L C 0.175 177.029 176.870 -0.027 0.000 1.024 109 L CA 0.039 54.794 54.840 -0.142 0.000 0.826 109 L CB 1.404 43.206 42.059 -0.428 0.000 1.211 109 L HN 0.765 nan 8.230 nan 0.000 0.422 110 A N 2.581 125.434 122.820 0.054 0.000 2.313 110 A HA 0.405 4.726 4.320 0.002 0.000 0.261 110 A C -0.157 177.496 177.584 0.114 0.000 1.090 110 A CA -0.321 51.729 52.037 0.021 0.000 0.807 110 A CB -0.110 18.936 19.000 0.077 0.000 1.055 110 A HN 0.750 nan 8.150 nan 0.000 0.492 111 H N -0.649 118.480 119.070 0.098 0.000 3.038 111 H HA 0.290 4.848 4.556 0.002 0.000 0.338 111 H C 1.428 176.738 175.328 -0.031 0.000 1.041 111 H CA 1.313 57.376 56.048 0.025 0.000 1.394 111 H CB 0.392 30.150 29.762 -0.008 0.000 1.357 111 H HN 1.258 nan 8.280 nan 0.000 0.600 112 G N 1.886 110.681 108.800 -0.009 0.000 2.159 112 G HA2 -0.266 3.695 3.960 0.002 0.000 0.227 112 G HA3 -0.266 3.695 3.960 0.002 0.000 0.227 112 G C -0.084 174.747 174.900 -0.114 0.000 0.986 112 G CA 0.044 45.084 45.100 -0.100 0.000 0.651 112 G HN 0.784 nan 8.290 nan 0.000 0.523 113 Y N 0.152 120.444 120.300 -0.014 0.000 2.480 113 Y HA 0.692 5.243 4.550 0.002 0.000 0.338 113 Y C 0.378 176.267 175.900 -0.019 0.000 1.220 113 Y CA -0.620 57.463 58.100 -0.029 0.000 1.430 113 Y CB 0.884 39.329 38.460 -0.024 0.000 1.311 113 Y HN 0.241 nan 8.280 nan 0.000 0.575 114 E N 4.018 124.295 120.200 0.129 0.000 2.260 114 E HA 0.524 4.875 4.350 0.002 0.000 0.266 114 E C -1.882 174.779 176.600 0.101 0.000 0.887 114 E CA -0.694 55.754 56.400 0.079 0.000 0.777 114 E CB 1.185 30.888 29.700 0.005 0.000 1.205 114 E HN 0.847 nan 8.360 nan 0.000 0.414 115 I N 3.945 124.589 120.570 0.124 0.000 2.466 115 I HA 0.511 4.682 4.170 0.002 0.000 0.289 115 I C -0.330 175.822 176.117 0.058 0.000 1.026 115 I CA -0.721 60.627 61.300 0.080 0.000 1.078 115 I CB 1.996 40.048 38.000 0.088 0.000 1.249 115 I HN 0.306 nan 8.210 nan 0.000 0.429 116 R N 4.128 124.645 120.500 0.029 0.000 2.564 116 R HA 0.277 4.618 4.340 0.002 0.000 0.284 116 R C 0.029 176.336 176.300 0.012 0.000 1.031 116 R CA -0.561 55.550 56.100 0.019 0.000 0.904 116 R CB 1.764 32.064 30.300 0.000 0.000 1.199 116 R HN 0.730 nan 8.270 nan 0.000 0.443 117 N N 0.834 119.544 118.700 0.016 0.000 2.270 117 N HA -0.016 4.725 4.740 0.002 0.000 0.198 117 N C -0.452 175.060 175.510 0.003 0.000 1.117 117 N CA 0.078 53.136 53.050 0.014 0.000 0.845 117 N CB 1.028 39.528 38.487 0.022 0.000 0.980 117 N HN 0.381 nan 8.380 nan 0.000 0.486 118 T N -0.868 113.680 114.554 -0.011 0.000 2.932 118 T HA 0.232 4.584 4.350 0.002 0.000 0.318 118 T C -0.916 173.763 174.700 -0.035 0.000 1.265 118 T CA -0.511 61.569 62.100 -0.034 0.000 1.036 118 T CB 1.440 70.268 68.868 -0.066 0.000 1.209 118 T HN -0.159 nan 8.240 nan 0.000 0.484 119 D N 3.055 123.431 120.400 -0.040 0.000 2.348 119 D HA 0.094 4.736 4.640 0.002 0.000 0.211 119 D C 1.375 177.651 176.300 -0.041 0.000 0.998 119 D CA 0.289 54.280 54.000 -0.015 0.000 0.873 119 D CB 0.157 40.957 40.800 -0.000 0.000 0.925 119 D HN 0.536 nan 8.370 nan 0.000 0.524 120 M N -0.358 119.150 119.600 -0.153 0.000 2.920 120 M HA -0.215 4.266 4.480 0.002 0.000 0.186 120 M C -0.621 175.230 176.300 -0.747 0.000 0.634 120 M CA 1.355 56.431 55.300 -0.373 0.000 0.709 120 M CB -1.728 30.670 32.600 -0.336 0.000 2.552 120 M HN 0.247 nan 8.290 nan 0.000 0.289 121 H N -1.289 117.729 119.070 -0.086 0.000 3.046 121 H HA 0.546 5.103 4.556 0.002 0.000 0.363 121 H C -2.462 172.772 175.328 -0.157 0.000 1.203 121 H CA -1.213 54.777 56.048 -0.096 0.000 1.169 121 H CB 2.067 31.792 29.762 -0.061 0.000 1.851 121 H HN -0.028 nan 8.280 nan 0.000 0.546 122 P HA 0.389 nan 4.420 nan 0.000 0.282 122 P C -0.369 176.671 177.300 -0.433 0.000 1.249 122 P CA -0.389 62.479 63.100 -0.386 0.000 0.806 122 P CB 1.524 32.861 31.700 -0.605 0.000 0.984 123 I N 2.543 122.831 120.570 -0.470 0.000 2.436 123 I HA 0.338 4.509 4.170 0.002 0.000 0.289 123 I C -0.493 175.394 176.117 -0.383 0.000 1.010 123 I CA -0.897 60.208 61.300 -0.324 0.000 1.098 123 I CB 1.370 39.290 38.000 -0.134 0.000 1.266 123 I HN 0.273 nan 8.210 nan 0.000 0.434 124 Y N 3.183 123.477 120.300 -0.010 0.000 2.468 124 Y HA 0.430 4.981 4.550 0.002 0.000 0.342 124 Y C 0.547 176.447 175.900 -0.001 0.000 1.021 124 Y CA -0.867 57.229 58.100 -0.006 0.000 1.079 124 Y CB 1.887 40.343 38.460 -0.006 0.000 1.226 124 Y HN 0.440 nan 8.280 nan 0.000 0.460 125 S N 2.218 118.015 115.700 0.162 0.000 2.545 125 S HA 0.251 4.722 4.470 0.002 0.000 0.275 125 S C 0.847 175.496 174.600 0.082 0.000 1.299 125 S CA -0.568 57.687 58.200 0.092 0.000 1.048 125 S CB 0.325 63.563 63.200 0.063 0.000 0.938 125 S HN 0.793 nan 8.310 nan 0.000 0.496 126 L N 3.826 125.082 121.223 0.056 0.000 2.275 126 L HA -0.037 4.305 4.340 0.002 0.000 0.215 126 L C 2.252 179.136 176.870 0.023 0.000 1.119 126 L CA 0.939 55.800 54.840 0.035 0.000 0.790 126 L CB -0.388 41.686 42.059 0.025 0.000 0.919 126 L HN 0.667 nan 8.230 nan 0.000 0.443 127 E N 0.844 121.060 120.200 0.026 0.000 2.110 127 E HA -0.197 4.155 4.350 0.002 0.000 0.193 127 E C 1.127 177.738 176.600 0.018 0.000 0.988 127 E CA 1.540 57.951 56.400 0.019 0.000 0.804 127 E CB 0.026 29.738 29.700 0.019 0.000 0.745 127 E HN 0.629 nan 8.360 nan 0.000 0.458 128 N N -2.950 115.765 118.700 0.026 0.000 2.036 128 N HA 0.126 4.867 4.740 0.002 0.000 0.228 128 N C 0.898 176.420 175.510 0.020 0.000 1.368 128 N CA 0.523 53.586 53.050 0.021 0.000 0.846 128 N CB 0.542 39.046 38.487 0.028 0.000 1.145 128 N HN 0.119 nan 8.380 nan 0.000 0.502 129 G N 0.007 108.822 108.800 0.025 0.000 2.184 129 G HA2 -0.296 3.665 3.960 0.002 0.000 0.264 129 G HA3 -0.296 3.665 3.960 0.002 0.000 0.264 129 G C -0.407 174.534 174.900 0.067 0.000 0.975 129 G CA 0.470 45.567 45.100 -0.005 0.000 0.642 129 G HN 0.395 nan 8.290 nan 0.000 0.536 130 E N 0.254 120.531 120.200 0.127 0.000 2.343 130 E HA 0.314 4.665 4.350 0.002 0.000 0.269 130 E C 0.754 177.522 176.600 0.281 0.000 1.047 130 E CA -0.721 55.794 56.400 0.192 0.000 0.874 130 E CB 0.972 30.747 29.700 0.127 0.000 1.033 130 E HN 0.478 nan 8.360 nan 0.000 0.409 131 R N 2.439 123.109 120.500 0.283 0.000 2.442 131 R HA 0.081 4.422 4.340 0.002 0.000 0.291 131 R C 1.034 177.351 176.300 0.028 0.000 1.069 131 R CA 0.102 56.215 56.100 0.022 0.000 1.022 131 R CB 0.070 30.245 30.300 -0.207 0.000 0.976 131 R HN 0.627 nan 8.270 nan 0.000 0.443 132 I N 1.046 121.592 120.570 -0.041 0.000 4.082 132 I HA 0.214 4.386 4.170 0.002 0.000 0.337 132 I C 0.054 176.170 176.117 -0.002 0.000 1.352 132 I CA -0.448 60.862 61.300 0.017 0.000 1.097 132 I CB 0.304 38.313 38.000 0.015 0.000 1.048 132 I HN 0.458 nan 8.210 nan 0.000 0.393 133 N N 0.522 119.172 118.700 -0.083 0.000 2.598 133 N HA 0.115 4.856 4.740 0.002 0.000 0.309 133 N C -0.452 175.010 175.510 -0.079 0.000 1.645 133 N CA -0.427 52.586 53.050 -0.062 0.000 0.936 133 N CB -0.471 37.965 38.487 -0.084 0.000 1.323 133 N HN 0.277 nan 8.380 nan 0.000 0.497 134 H N 0.256 119.301 119.070 -0.041 0.000 2.871 134 H HA 0.135 4.693 4.556 0.003 0.000 0.355 134 H C 1.113 176.425 175.328 -0.027 0.000 1.092 134 H CA 0.860 56.886 56.048 -0.036 0.000 1.420 134 H CB 0.916 30.665 29.762 -0.022 0.000 1.400 134 H HN 0.420 nan 8.280 nan 0.000 0.604 135 G N 1.735 110.588 108.800 0.087 0.000 2.614 135 G HA2 0.207 4.168 3.960 0.002 0.000 0.239 135 G HA3 0.207 4.168 3.960 0.002 0.000 0.239 135 G C -0.411 174.523 174.900 0.057 0.000 1.240 135 G CA -0.122 45.006 45.100 0.046 0.000 0.842 135 G HN 0.427 nan 8.290 nan 0.000 0.584 136 K N 0.251 120.673 120.400 0.036 0.000 2.543 136 K HA 0.264 4.586 4.320 0.002 0.000 0.255 136 K C -1.137 175.477 176.600 0.024 0.000 0.934 136 K CA -0.734 55.571 56.287 0.030 0.000 0.810 136 K CB 1.800 34.319 32.500 0.032 0.000 1.315 136 K HN 0.393 nan 8.250 nan 0.000 0.433 137 D N 0.948 121.360 120.400 0.021 0.000 2.449 137 D HA 0.065 4.707 4.640 0.002 0.000 0.236 137 D C -0.352 175.962 176.300 0.023 0.000 1.149 137 D CA 0.177 54.190 54.000 0.021 0.000 0.878 137 D CB 0.701 41.511 40.800 0.017 0.000 1.198 137 D HN 0.033 nan 8.370 nan 0.000 0.446 138 V N 2.916 122.845 119.914 0.026 0.000 2.459 138 V HA 0.417 4.539 4.120 0.002 0.000 0.295 138 V C 0.303 176.416 176.094 0.030 0.000 1.029 138 V CA -0.677 61.639 62.300 0.028 0.000 0.874 138 V CB 1.421 33.260 31.823 0.026 0.000 0.985 138 V HN 0.322 nan 8.190 nan 0.000 0.438 139 I N 5.847 126.438 120.570 0.035 0.000 2.439 139 I HA 0.483 4.654 4.170 0.002 0.000 0.283 139 I C -0.693 175.452 176.117 0.046 0.000 1.023 139 I CA -0.266 61.057 61.300 0.039 0.000 1.100 139 I CB 1.743 39.766 38.000 0.038 0.000 1.238 139 I HN 0.405 nan 8.210 nan 0.000 0.445 140 I N 5.305 125.900 120.570 0.043 0.000 2.321 140 I HA 0.386 4.558 4.170 0.002 0.000 0.291 140 I C 1.091 177.247 176.117 0.064 0.000 0.998 140 I CA -0.290 61.039 61.300 0.048 0.000 1.227 140 I CB 1.542 39.557 38.000 0.026 0.000 1.368 140 I HN 0.630 nan 8.210 nan 0.000 0.466 141 G N 5.316 114.165 108.800 0.081 0.000 2.611 141 G HA2 0.093 4.054 3.960 0.002 0.000 0.273 141 G HA3 0.093 4.054 3.960 0.002 0.000 0.273 141 G C 0.042 175.020 174.900 0.129 0.000 1.305 141 G CA -0.571 44.589 45.100 0.100 0.000 1.010 141 G HN 0.609 nan 8.290 nan 0.000 0.509 142 N N -0.459 118.334 118.700 0.155 0.000 2.518 142 N HA 0.119 4.861 4.740 0.002 0.000 0.266 142 N C 0.305 176.002 175.510 0.312 0.000 1.196 142 N CA 0.112 53.286 53.050 0.208 0.000 0.947 142 N CB 0.494 39.096 38.487 0.192 0.000 1.098 142 N HN 0.740 nan 8.380 nan 0.000 0.450 143 H N -1.173 118.027 119.070 0.216 0.000 2.748 143 H HA -0.152 4.405 4.556 0.002 0.000 0.322 143 H C -1.341 174.307 175.328 0.535 0.000 1.208 143 H CA 0.197 56.413 56.048 0.280 0.000 1.151 143 H CB -1.260 28.512 29.762 0.017 0.000 1.505 143 H HN 0.186 nan 8.280 nan 0.000 0.429 144 V N 1.625 121.769 119.914 0.385 0.000 2.435 144 V HA 0.221 4.342 4.120 0.002 0.000 0.290 144 V C -0.006 176.111 176.094 0.039 0.000 1.030 144 V CA -0.267 62.175 62.300 0.236 0.000 0.881 144 V CB 1.292 33.178 31.823 0.105 0.000 0.983 144 V HN 0.532 nan 8.190 nan 0.000 0.445 145 W N 7.126 128.084 121.300 -0.570 0.000 2.361 145 W HA 0.627 5.288 4.660 0.002 0.000 0.314 145 W C -1.617 174.592 176.519 -0.516 0.000 1.041 145 W CA -1.808 54.990 57.345 -0.911 0.000 1.241 145 W CB 1.173 29.558 29.460 -1.792 0.000 1.279 145 W HN 0.310 nan 8.180 nan 0.000 0.436 146 L N 6.758 127.952 121.223 -0.048 0.000 2.260 146 L HA 0.510 4.851 4.340 0.002 0.000 0.289 146 L C 1.229 178.011 176.870 -0.146 0.000 1.057 146 L CA -0.185 54.562 54.840 -0.154 0.000 0.811 146 L CB 0.484 42.493 42.059 -0.083 0.000 1.184 146 L HN 0.617 nan 8.230 nan 0.000 0.429 147 G N 3.898 112.446 108.800 -0.420 0.000 2.647 147 G HA2 0.140 4.101 3.960 0.002 0.000 0.271 147 G HA3 0.140 4.101 3.960 0.002 0.000 0.271 147 G C 0.165 174.993 174.900 -0.120 0.000 1.300 147 G CA -0.672 44.248 45.100 -0.300 0.000 0.997 147 G HN 0.555 nan 8.290 nan 0.000 0.533 148 R N 0.320 120.763 120.500 -0.095 0.000 2.623 148 R HA 0.025 4.366 4.340 0.002 0.000 0.271 148 R C 0.113 176.267 176.300 -0.243 0.000 1.043 148 R CA 0.095 56.136 56.100 -0.098 0.000 1.083 148 R CB 0.113 30.368 30.300 -0.074 0.000 0.974 148 R HN 0.666 nan 8.270 nan 0.000 0.436 149 N N -0.087 118.497 118.700 -0.192 0.000 2.714 149 N HA -0.166 4.575 4.740 0.002 0.000 0.253 149 N C -1.097 174.294 175.510 -0.199 0.000 1.024 149 N CA 0.578 53.475 53.050 -0.254 0.000 0.726 149 N CB -0.945 37.224 38.487 -0.531 0.000 0.908 149 N HN 0.177 nan 8.380 nan 0.000 0.542 150 V N 0.614 120.475 119.914 -0.088 0.000 2.532 150 V HA 0.433 4.554 4.120 0.002 0.000 0.295 150 V C 0.764 176.851 176.094 -0.012 0.000 1.041 150 V CA -0.142 62.122 62.300 -0.059 0.000 0.926 150 V CB 2.196 33.977 31.823 -0.069 0.000 0.992 150 V HN 0.217 nan 8.190 nan 0.000 0.457 151 T N 5.967 120.504 114.554 -0.028 0.000 2.812 151 T HA 0.580 4.931 4.350 0.002 0.000 0.282 151 T C -0.667 174.000 174.700 -0.056 0.000 0.990 151 T CA -0.253 61.826 62.100 -0.035 0.000 0.960 151 T CB 0.782 69.614 68.868 -0.060 0.000 0.948 151 T HN 0.276 nan 8.240 nan 0.000 0.438 152 I N 4.911 125.459 120.570 -0.036 0.000 2.382 152 I HA 0.438 4.610 4.170 0.002 0.000 0.286 152 I C -0.037 176.047 176.117 -0.056 0.000 1.002 152 I CA -0.600 60.678 61.300 -0.038 0.000 1.135 152 I CB 1.133 39.131 38.000 -0.003 0.000 1.288 152 I HN 0.485 nan 8.210 nan 0.000 0.448 153 L N 4.999 126.161 121.223 -0.101 0.000 2.492 153 L HA 0.503 4.844 4.340 0.002 0.000 0.263 153 L C 0.725 177.574 176.870 -0.034 0.000 1.062 153 L CA -1.169 53.609 54.840 -0.104 0.000 0.817 153 L CB 0.804 42.720 42.059 -0.238 0.000 1.441 153 L HN 0.532 nan 8.230 nan 0.000 0.493 154 K N 0.006 120.398 120.400 -0.013 0.000 2.485 154 K HA 0.200 4.521 4.320 0.002 0.000 0.277 154 K C 0.744 177.360 176.600 0.026 0.000 0.990 154 K CA 0.393 56.688 56.287 0.013 0.000 0.994 154 K CB 0.118 32.630 32.500 0.020 0.000 0.906 154 K HN 0.774 nan 8.250 nan 0.000 0.488 155 G N 0.997 109.812 108.800 0.026 0.000 2.212 155 G HA2 -0.271 3.690 3.960 0.002 0.000 0.266 155 G HA3 -0.271 3.690 3.960 0.002 0.000 0.266 155 G C 0.062 174.979 174.900 0.028 0.000 0.978 155 G CA 0.129 45.245 45.100 0.027 0.000 0.632 155 G HN 0.536 nan 8.290 nan 0.000 0.537 156 V N 1.251 121.184 119.914 0.032 0.000 2.479 156 V HA 0.361 4.482 4.120 0.002 0.000 0.281 156 V C 0.917 177.042 176.094 0.052 0.000 1.031 156 V CA -0.055 62.272 62.300 0.045 0.000 1.038 156 V CB 1.005 32.859 31.823 0.052 0.000 0.981 156 V HN 0.434 nan 8.190 nan 0.000 0.478 157 C N 7.029 126.367 119.300 0.063 0.000 2.298 157 C HA 0.588 5.049 4.460 0.002 0.000 0.323 157 C C 0.193 175.254 174.990 0.118 0.000 1.284 157 C CA -0.835 58.226 59.018 0.073 0.000 1.577 157 C CB -0.185 27.589 27.740 0.056 0.000 2.249 157 C HN 0.689 nan 8.230 nan 0.000 0.497 158 I N 5.682 126.316 120.570 0.108 0.000 2.339 158 I HA 0.323 4.494 4.170 0.002 0.000 0.290 158 I C -2.092 174.087 176.117 0.104 0.000 0.994 158 I CA -1.740 59.632 61.300 0.120 0.000 1.191 158 I CB 1.504 39.551 38.000 0.078 0.000 1.343 158 I HN 0.335 nan 8.210 nan 0.000 0.458 159 P HA 0.096 nan 4.420 nan 0.000 0.273 159 P C -0.838 176.525 177.300 0.105 0.000 1.250 159 P CA -0.490 62.672 63.100 0.103 0.000 0.793 159 P CB 0.336 32.099 31.700 0.105 0.000 1.011 160 N N 1.591 120.361 118.700 0.117 0.000 2.407 160 N HA -0.053 4.689 4.740 0.002 0.000 0.250 160 N C 0.501 176.089 175.510 0.128 0.000 1.236 160 N CA 0.632 53.772 53.050 0.151 0.000 0.879 160 N CB -0.924 37.669 38.487 0.177 0.000 1.088 160 N HN 0.528 nan 8.380 nan 0.000 0.450 161 N N -0.168 118.624 118.700 0.153 0.000 2.708 161 N HA -0.182 4.560 4.740 0.002 0.000 0.255 161 N C -1.918 173.682 175.510 0.150 0.000 1.046 161 N CA 0.332 53.428 53.050 0.077 0.000 0.715 161 N CB -0.924 37.395 38.487 -0.280 0.000 0.895 161 N HN 0.247 nan 8.380 nan 0.000 0.545 162 V N 0.867 120.909 119.914 0.214 0.000 2.735 162 V HA 0.633 4.755 4.120 0.002 0.000 0.310 162 V C 0.134 176.240 176.094 0.020 0.000 1.061 162 V CA -0.860 61.489 62.300 0.082 0.000 0.913 162 V CB 2.266 34.087 31.823 -0.004 0.000 1.005 162 V HN 0.080 nan 8.190 nan 0.000 0.428 163 V N 4.582 124.427 119.914 -0.115 0.000 2.417 163 V HA 0.466 4.587 4.120 0.002 0.000 0.291 163 V C -0.281 175.585 176.094 -0.380 0.000 1.024 163 V CA -0.618 61.467 62.300 -0.359 0.000 0.861 163 V CB 1.874 33.448 31.823 -0.414 0.000 0.985 163 V HN 0.589 nan 8.190 nan 0.000 0.436 164 V N 4.166 123.821 119.914 -0.433 0.000 2.370 164 V HA 0.559 4.680 4.120 0.002 0.000 0.279 164 V C 0.992 176.839 176.094 -0.413 0.000 1.029 164 V CA -0.363 61.727 62.300 -0.350 0.000 0.870 164 V CB 1.394 33.072 31.823 -0.242 0.000 0.984 164 V HN 0.974 nan 8.190 nan 0.000 0.451 165 G N 3.702 112.306 108.800 -0.326 0.000 2.544 165 G HA2 0.325 4.286 3.960 0.002 0.000 0.242 165 G HA3 0.325 4.286 3.960 0.002 0.000 0.242 165 G C 0.427 175.199 174.900 -0.213 0.000 1.247 165 G CA -0.064 44.860 45.100 -0.293 0.000 0.840 165 G HN 0.917 nan 8.290 nan 0.000 0.578 166 S N 0.693 116.285 115.700 -0.181 0.000 2.568 166 S HA 0.126 4.598 4.470 0.002 0.000 0.282 166 S C 0.695 175.294 174.600 -0.002 0.000 1.338 166 S CA 0.179 58.298 58.200 -0.136 0.000 1.045 166 S CB 0.434 63.580 63.200 -0.090 0.000 0.873 166 S HN 0.861 nan 8.310 nan 0.000 0.516 167 H N -1.790 117.245 119.070 -0.059 0.000 3.395 167 H HA -0.133 4.424 4.556 0.002 0.000 0.222 167 H C -0.084 175.223 175.328 -0.035 0.000 1.099 167 H CA 1.276 57.301 56.048 -0.038 0.000 1.182 167 H CB -2.431 27.312 29.762 -0.031 0.000 1.188 167 H HN 0.790 nan 8.280 nan 0.000 0.317 168 T N 1.551 116.121 114.554 0.026 0.000 2.913 168 T HA 0.433 4.784 4.350 0.002 0.000 0.297 168 T C 0.820 175.523 174.700 0.005 0.000 1.029 168 T CA -0.325 61.784 62.100 0.015 0.000 1.104 168 T CB 2.346 71.195 68.868 -0.031 0.000 0.964 168 T HN 0.027 nan 8.240 nan 0.000 0.532 169 V N 4.398 124.327 119.914 0.026 0.000 2.384 169 V HA 0.386 4.507 4.120 0.002 0.000 0.287 169 V C -0.143 175.956 176.094 0.008 0.000 1.020 169 V CA -0.829 61.457 62.300 -0.023 0.000 0.850 169 V CB 1.275 33.078 31.823 -0.033 0.000 0.987 169 V HN 0.683 nan 8.190 nan 0.000 0.436 170 L N 4.969 126.176 121.223 -0.026 0.000 2.272 170 L HA 0.439 4.780 4.340 0.002 0.000 0.289 170 L C -0.010 176.833 176.870 -0.045 0.000 1.032 170 L CA -0.349 54.531 54.840 0.067 0.000 0.810 170 L CB 1.085 43.222 42.059 0.130 0.000 1.205 170 L HN 0.653 nan 8.230 nan 0.000 0.422 171 Y N 1.398 121.728 120.300 0.050 0.000 2.507 171 Y HA 0.214 4.766 4.550 0.002 0.000 0.263 171 Y C 0.711 176.605 175.900 -0.010 0.000 1.093 171 Y CA 0.151 58.261 58.100 0.017 0.000 1.285 171 Y CB 0.744 39.207 38.460 0.005 0.000 1.115 171 Y HN 0.431 nan 8.280 nan 0.000 0.533 172 K N -0.351 120.121 120.400 0.119 0.000 2.395 172 K HA 0.477 4.798 4.320 0.002 0.000 0.247 172 K C -0.483 176.042 176.600 -0.124 0.000 0.973 172 K CA -0.766 55.499 56.287 -0.037 0.000 0.828 172 K CB 2.238 34.651 32.500 -0.144 0.000 1.272 172 K HN -0.231 nan 8.250 nan 0.000 0.439 173 S N 0.905 116.519 115.700 -0.143 0.000 2.592 173 S HA 0.401 4.873 4.470 0.002 0.000 0.271 173 S C -0.558 173.857 174.600 -0.308 0.000 1.326 173 S CA -0.316 57.831 58.200 -0.089 0.000 1.024 173 S CB 0.139 63.318 63.200 -0.035 0.000 0.921 173 S HN 0.274 nan 8.310 nan 0.000 0.527 174 F N 0.558 120.521 119.950 0.023 0.000 2.556 174 F HA 0.479 5.007 4.527 0.002 0.000 0.327 174 F C 1.238 177.052 175.800 0.023 0.000 1.059 174 F CA -0.745 57.268 58.000 0.022 0.000 0.953 174 F CB 1.653 40.664 39.000 0.018 0.000 1.227 174 F HN 0.472 nan 8.300 nan 0.000 0.478 175 K N -0.263 120.264 120.400 0.212 0.000 2.399 175 K HA 0.059 4.381 4.320 0.002 0.000 0.196 175 K C -0.055 176.620 176.600 0.125 0.000 1.117 175 K CA 0.045 56.411 56.287 0.130 0.000 0.965 175 K CB 0.554 33.100 32.500 0.078 0.000 0.983 175 K HN 0.584 nan 8.250 nan 0.000 0.531 176 E N 3.314 123.601 120.200 0.144 0.000 2.257 176 E HA 0.082 4.433 4.350 0.002 0.000 0.278 176 E C -2.393 174.254 176.600 0.078 0.000 1.049 176 E CA -2.292 54.167 56.400 0.098 0.000 0.876 176 E CB 0.758 30.512 29.700 0.090 0.000 1.035 176 E HN -0.108 nan 8.360 nan 0.000 0.419 177 P HA 0.167 nan 4.420 nan 0.000 0.278 177 P C -0.974 176.352 177.300 0.044 0.000 1.266 177 P CA -0.338 62.800 63.100 0.065 0.000 0.807 177 P CB 0.532 32.280 31.700 0.081 0.000 1.094 178 N N -2.999 115.720 118.700 0.033 0.000 2.816 178 N HA -0.116 4.626 4.740 0.002 0.000 0.247 178 N C -0.118 175.400 175.510 0.014 0.000 1.100 178 N CA 0.899 53.959 53.050 0.016 0.000 0.687 178 N CB -2.426 36.076 38.487 0.025 0.000 1.003 178 N HN 0.787 nan 8.380 nan 0.000 0.554 179 C N -3.389 115.911 119.300 -0.001 0.000 3.080 179 C HA 0.839 5.301 4.460 0.002 0.000 0.307 179 C C 0.303 175.246 174.990 -0.078 0.000 1.311 179 C CA -0.915 58.082 59.018 -0.035 0.000 1.533 179 C CB 1.836 29.546 27.740 -0.049 0.000 1.970 179 C HN 0.060 nan 8.230 nan 0.000 0.467 180 V N 1.975 121.827 119.914 -0.103 0.000 2.427 180 V HA 0.520 4.641 4.120 0.002 0.000 0.286 180 V C -0.042 175.927 176.094 -0.209 0.000 1.034 180 V CA -0.179 62.025 62.300 -0.160 0.000 0.893 180 V CB 1.264 33.004 31.823 -0.139 0.000 0.982 180 V HN 0.785 nan 8.190 nan 0.000 0.452 181 I N 3.873 124.277 120.570 -0.276 0.000 2.406 181 I HA 0.827 4.998 4.170 0.002 0.000 0.290 181 I C 0.127 176.106 176.117 -0.229 0.000 0.999 181 I CA -0.192 60.906 61.300 -0.338 0.000 1.124 181 I CB 1.771 39.429 38.000 -0.571 0.000 1.289 181 I HN 0.809 nan 8.210 nan 0.000 0.441 182 A N 4.237 126.968 122.820 -0.148 0.000 2.581 182 A HA 0.958 5.279 4.320 0.002 0.000 0.290 182 A C -0.295 177.273 177.584 -0.026 0.000 1.119 182 A CA -0.108 51.876 52.037 -0.088 0.000 0.670 182 A CB 1.249 20.191 19.000 -0.096 0.000 1.280 182 A HN 1.237 nan 8.150 nan 0.000 0.425 183 G N -0.947 107.849 108.800 -0.005 0.000 2.685 183 G HA2 0.437 4.398 3.960 0.002 0.000 0.387 183 G HA3 0.437 4.398 3.960 0.002 0.000 0.387 183 G C -0.108 174.821 174.900 0.047 0.000 1.324 183 G CA 0.437 45.548 45.100 0.018 0.000 0.878 183 G HN 2.292 nan 8.290 nan 0.000 0.527 184 S N 0.504 116.234 115.700 0.050 0.000 2.677 184 S HA 0.726 5.198 4.470 0.002 0.000 0.283 184 S C -1.821 172.810 174.600 0.053 0.000 1.159 184 S CA -0.266 57.975 58.200 0.068 0.000 1.001 184 S CB 1.013 64.251 63.200 0.064 0.000 1.032 184 S HN 0.846 nan 8.310 nan 0.000 0.487 185 P HA 0.416 nan 4.420 nan 0.000 0.271 185 P C -0.703 176.674 177.300 0.128 0.000 1.244 185 P CA -0.564 62.594 63.100 0.097 0.000 0.793 185 P CB 0.223 31.962 31.700 0.065 0.000 0.984 186 A N 1.559 124.493 122.820 0.190 0.000 2.524 186 A HA 0.235 4.557 4.320 0.002 0.000 0.250 186 A C 0.213 177.993 177.584 0.327 0.000 1.078 186 A CA 0.346 52.520 52.037 0.228 0.000 0.761 186 A CB -0.414 18.766 19.000 0.301 0.000 1.012 186 A HN 0.487 nan 8.150 nan 0.000 0.500 187 K N 1.822 122.327 120.400 0.176 0.000 2.435 187 K HA 0.526 4.847 4.320 0.002 0.000 0.251 187 K C -0.966 175.639 176.600 0.008 0.000 0.954 187 K CA -0.706 55.685 56.287 0.173 0.000 0.820 187 K CB 2.039 34.597 32.500 0.096 0.000 1.292 187 K HN 0.682 nan 8.250 nan 0.000 0.436 188 I N 1.900 122.486 120.570 0.027 0.000 2.618 188 I HA -0.066 4.106 4.170 0.002 0.000 0.284 188 I C 0.938 177.033 176.117 -0.036 0.000 1.146 188 I CA 0.231 61.488 61.300 -0.072 0.000 1.425 188 I CB 0.903 38.897 38.000 -0.010 0.000 1.383 188 I HN 0.374 nan 8.210 nan 0.000 0.562 189 V N 5.349 125.224 119.914 -0.064 0.000 3.562 189 V HA 0.236 4.358 4.120 0.002 0.000 0.270 189 V C -0.131 175.941 176.094 -0.037 0.000 1.418 189 V CA 0.523 62.796 62.300 -0.044 0.000 1.033 189 V CB 0.399 32.186 31.823 -0.060 0.000 0.820 189 V HN 0.779 nan 8.190 nan 0.000 0.441 190 K N 1.184 121.557 120.400 -0.044 0.000 2.561 190 K HA 0.426 4.748 4.320 0.002 0.000 0.254 190 K C -0.957 175.629 176.600 -0.023 0.000 0.942 190 K CA -0.286 55.985 56.287 -0.027 0.000 0.818 190 K CB 1.635 34.117 32.500 -0.030 0.000 1.306 190 K HN 0.267 nan 8.250 nan 0.000 0.435 191 E N 2.196 122.393 120.200 -0.006 0.000 2.232 191 E HA 0.356 4.707 4.350 0.002 0.000 0.265 191 E C -0.722 175.884 176.600 0.011 0.000 1.001 191 E CA -0.969 55.433 56.400 0.004 0.000 0.870 191 E CB 0.759 30.467 29.700 0.013 0.000 1.175 191 E HN 0.709 nan 8.360 nan 0.000 0.407 192 N N 0.118 118.829 118.700 0.018 0.000 2.806 192 N HA -0.178 4.563 4.740 0.002 0.000 0.248 192 N C -1.209 174.314 175.510 0.023 0.000 1.081 192 N CA 0.388 53.453 53.050 0.025 0.000 0.680 192 N CB -1.287 37.215 38.487 0.026 0.000 0.941 192 N HN 0.411 nan 8.380 nan 0.000 0.554 193 I N -4.287 116.296 120.570 0.022 0.000 3.206 193 I HA 0.940 5.111 4.170 0.002 0.000 0.313 193 I C -0.522 175.602 176.117 0.012 0.000 1.103 193 I CA -1.231 60.086 61.300 0.027 0.000 0.985 193 I CB 2.061 40.086 38.000 0.043 0.000 1.240 193 I HN -0.176 nan 8.210 nan 0.000 0.464 194 V N 3.193 123.118 119.914 0.018 0.000 2.891 194 V HA 0.580 4.701 4.120 0.002 0.000 0.304 194 V C -1.701 174.435 176.094 0.070 0.000 1.171 194 V CA -0.315 61.950 62.300 -0.058 0.000 0.943 194 V CB 1.932 33.676 31.823 -0.133 0.000 1.037 194 V HN 1.004 nan 8.190 nan 0.000 0.427 195 W N 5.067 126.390 121.300 0.038 0.000 2.578 195 W HA 0.926 5.588 4.660 0.003 0.000 0.353 195 W C -0.317 176.262 176.519 0.100 0.000 1.088 195 W CA -0.531 56.871 57.345 0.097 0.000 1.235 195 W CB 1.625 31.211 29.460 0.211 0.000 1.362 195 W HN 0.904 nan 8.180 nan 0.000 0.592 196 G N 0.980 109.948 108.800 0.281 0.000 2.730 196 G HA2 0.415 4.376 3.960 0.002 0.000 0.289 196 G HA3 0.415 4.376 3.960 0.002 0.000 0.289 196 G C 0.084 175.080 174.900 0.159 0.000 1.341 196 G CA -0.967 44.191 45.100 0.097 0.000 0.932 196 G HN 0.544 nan 8.290 nan 0.000 0.481 197 R N -0.799 119.732 120.500 0.053 0.000 2.090 197 R HA 0.123 4.464 4.340 0.002 0.000 0.219 197 R C 0.009 176.232 176.300 -0.129 0.000 1.100 197 R CA 0.554 56.639 56.100 -0.026 0.000 0.991 197 R CB 0.027 30.333 30.300 0.010 0.000 0.893 197 R HN 0.105 nan 8.270 nan 0.000 0.443 198 K N 1.610 121.889 120.400 -0.202 0.000 2.235 198 K HA 0.178 4.500 4.320 0.002 0.000 0.266 198 K C 0.380 176.657 176.600 -0.539 0.000 0.980 198 K CA -0.238 55.744 56.287 -0.507 0.000 0.849 198 K CB 1.673 33.537 32.500 -1.061 0.000 1.098 198 K HN 0.152 nan 8.250 nan 0.000 0.445 199 M N 1.554 120.929 119.600 -0.375 0.000 2.631 199 M HA 0.188 4.669 4.480 0.002 0.000 0.241 199 M C -0.475 175.730 176.300 -0.159 0.000 1.255 199 M CA -0.076 55.115 55.300 -0.181 0.000 0.983 199 M CB -0.347 32.225 32.600 -0.045 0.000 1.580 199 M HN 0.410 nan 8.290 nan 0.000 0.464 200 Y N -1.274 118.903 120.300 -0.205 0.000 2.811 200 Y HA 0.541 5.093 4.550 0.002 0.000 0.330 200 Y C -0.961 174.698 175.900 -0.401 0.000 1.081 200 Y CA -1.032 56.904 58.100 -0.274 0.000 1.408 200 Y CB -1.292 37.004 38.460 -0.273 0.000 1.235 200 Y HN 0.348 nan 8.280 nan 0.000 0.529 201 H N -0.566 118.540 119.070 0.061 0.000 2.906 201 H HA 0.276 4.834 4.556 0.002 0.000 0.324 201 H C 0.835 176.196 175.328 0.055 0.000 0.973 201 H CA -0.298 55.792 56.048 0.070 0.000 1.321 201 H CB 1.754 31.530 29.762 0.023 0.000 1.535 201 H HN 0.278 nan 8.280 nan 0.000 0.518 202 S N 1.787 117.591 115.700 0.174 0.000 2.383 202 S HA -0.140 4.331 4.470 0.002 0.000 0.229 202 S C 1.139 175.807 174.600 0.114 0.000 1.030 202 S CA 1.323 59.594 58.200 0.119 0.000 1.002 202 S CB -0.117 63.143 63.200 0.099 0.000 0.829 202 S HN 0.724 nan 8.310 nan 0.000 0.467 203 T N -1.952 112.683 114.554 0.134 0.000 2.883 203 T HA 0.560 4.911 4.350 0.002 0.000 0.296 203 T C 0.864 175.579 174.700 0.026 0.000 1.117 203 T CA -0.521 61.639 62.100 0.099 0.000 1.006 203 T CB 1.500 70.484 68.868 0.192 0.000 1.191 203 T HN 0.240 nan 8.240 nan 0.000 0.508 204 M N 0.155 119.666 119.600 -0.148 0.000 2.460 204 M HA 0.057 4.539 4.480 0.002 0.000 0.263 204 M C 0.749 176.893 176.300 -0.259 0.000 1.071 204 M CA 1.238 56.391 55.300 -0.245 0.000 1.096 204 M CB -0.946 31.451 32.600 -0.338 0.000 1.408 204 M HN 0.700 nan 8.290 nan 0.000 0.463 205 Y N 1.282 121.542 120.300 -0.067 0.000 2.571 205 Y HA -0.017 4.535 4.550 0.002 0.000 0.294 205 Y C 1.482 177.368 175.900 -0.024 0.000 1.141 205 Y CA 0.667 58.746 58.100 -0.034 0.000 1.308 205 Y CB -0.269 38.144 38.460 -0.079 0.000 1.002 205 Y HN 0.374 nan 8.280 nan 0.000 0.551 206 D N -0.360 120.054 120.400 0.024 0.000 2.328 206 D HA -0.043 4.598 4.640 0.002 0.000 0.221 206 D C -0.186 175.828 176.300 -0.476 0.000 1.072 206 D CA 0.517 54.479 54.000 -0.063 0.000 0.850 206 D CB 0.159 41.053 40.800 0.158 0.000 0.922 206 D HN 0.260 nan 8.370 nan 0.000 0.516 207 D N 0.680 120.805 120.400 -0.459 0.000 2.441 207 D HA 0.143 4.785 4.640 0.002 0.000 0.231 207 D C -1.801 174.403 176.300 -0.159 0.000 1.073 207 D CA -2.092 51.640 54.000 -0.447 0.000 0.850 207 D CB 2.353 42.920 40.800 -0.388 0.000 1.062 207 D HN -0.157 nan 8.370 nan 0.000 0.524 208 P HA -0.099 nan 4.420 nan 0.000 0.220 208 P C 1.319 178.558 177.300 -0.101 0.000 1.148 208 P CA 1.119 64.181 63.100 -0.063 0.000 0.803 208 P CB 0.091 31.772 31.700 -0.030 0.000 0.782 209 T N -3.649 110.844 114.554 -0.101 0.000 3.072 209 T HA 0.002 4.353 4.350 0.002 0.000 0.266 209 T C 1.509 176.101 174.700 -0.179 0.000 1.127 209 T CA 0.741 62.763 62.100 -0.129 0.000 1.107 209 T CB -0.969 67.845 68.868 -0.090 0.000 0.910 209 T HN 0.074 nan 8.240 nan 0.000 0.513 210 L N 0.321 121.464 121.223 -0.133 0.000 2.554 210 L HA 0.279 4.620 4.340 0.002 0.000 0.225 210 L C 2.312 179.047 176.870 -0.225 0.000 1.104 210 L CA 0.064 54.880 54.840 -0.039 0.000 0.866 210 L CB -0.507 41.569 42.059 0.028 0.000 1.047 210 L HN 0.307 nan 8.230 nan 0.000 0.468 211 N N 1.226 119.690 118.700 -0.392 0.000 2.132 211 N HA -0.273 4.469 4.740 0.002 0.000 0.191 211 N C 1.503 176.515 175.510 -0.831 0.000 1.015 211 N CA 1.649 54.231 53.050 -0.780 0.000 0.864 211 N CB -0.118 38.115 38.487 -0.424 0.000 1.006 211 N HN 0.541 nan 8.380 nan 0.000 0.430 212 E N 0.770 120.544 120.200 -0.709 0.000 2.472 212 E HA -0.142 4.209 4.350 0.002 0.000 0.200 212 E C 0.390 176.521 176.600 -0.782 0.000 1.046 212 E CA 0.729 56.685 56.400 -0.740 0.000 0.871 212 E CB -0.284 28.936 29.700 -0.799 0.000 0.806 212 E HN 0.480 nan 8.360 nan 0.000 0.533 213 F N 0.171 119.906 119.950 -0.359 0.000 2.639 213 F HA 0.250 4.778 4.527 0.002 0.000 0.300 213 F C -0.054 175.709 175.800 -0.063 0.000 1.109 213 F CA -0.758 57.124 58.000 -0.196 0.000 1.335 213 F CB 0.224 39.122 39.000 -0.171 0.000 1.014 213 F HN 0.058 nan 8.300 nan 0.000 0.537 214 Y N 0.000 120.309 120.300 0.015 0.000 2.660 214 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 214 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 214 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758