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 3tgj_1_E DATA FIRST_RESID 15 DATA SEQUENCE KIVGGYTcQE NSVPYQVSLN XXSGYHFcGG SLINDQWVVS AAHcYKSRIQ DATA SEQUENCE XVRLGEHNIN VLEGNEQFVN AAKIIKHPNF DRKTLNNDIM LIKLSSPVKL DATA SEQUENCE NARVATVALP SXScAPXAGT QcLISGWGXX XXXXXXXPDL LQcLDAPLLP DATA SEQUENCE QADcEASYPG KITDNMVcVF LEGKDScQGD AGGPVVcNGE XXXXLQGIVS DATA SEQUENCE WGYXGcLPDN PGVYTKVcNY VDWIQDTIAA N 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.628 176.600 0.047 0.000 0.988 15 K CA 0.000 56.320 56.287 0.055 0.000 0.838 15 K CB 0.000 32.521 32.500 0.036 0.000 1.064 16 I N 2.249 122.835 120.570 0.026 0.000 2.662 16 I HA 0.127 4.297 4.170 0.000 0.000 0.285 16 I C 0.101 176.237 176.117 0.032 0.000 1.161 16 I CA -0.222 61.094 61.300 0.025 0.000 1.415 16 I CB 0.637 38.624 38.000 -0.021 0.000 1.385 16 I HN 0.343 nan 8.210 nan 0.000 0.552 17 V N 6.621 126.567 119.914 0.053 0.000 2.465 17 V HA 0.438 4.558 4.120 0.000 0.000 0.279 17 V C 1.026 177.153 176.094 0.055 0.000 1.045 17 V CA 0.414 62.745 62.300 0.050 0.000 0.938 17 V CB 0.866 32.721 31.823 0.054 0.000 0.986 17 V HN 1.095 nan 8.190 nan 0.000 0.467 18 G N 3.551 112.375 108.800 0.040 0.000 2.157 18 G HA2 -0.156 3.804 3.960 0.000 0.000 0.248 18 G HA3 -0.156 3.804 3.960 0.000 0.000 0.248 18 G C 0.530 175.473 174.900 0.071 0.000 0.979 18 G CA 0.072 45.193 45.100 0.035 0.000 0.650 18 G HN 1.275 nan 8.290 nan 0.000 0.529 19 G N -0.582 108.254 108.800 0.059 0.000 2.510 19 G HA2 0.786 4.746 3.960 0.000 0.000 0.280 19 G HA3 0.786 4.746 3.960 0.000 0.000 0.280 19 G C -0.290 174.679 174.900 0.114 0.000 1.386 19 G CA -0.225 44.902 45.100 0.044 0.000 1.047 19 G HN 1.434 nan 8.290 nan 0.000 0.527 20 Y N -3.572 116.726 120.300 -0.003 0.000 2.588 20 Y HA 0.641 5.191 4.550 0.000 0.000 0.343 20 Y C -0.137 175.753 175.900 -0.017 0.000 1.065 20 Y CA -1.420 56.676 58.100 -0.007 0.000 1.038 20 Y CB 0.477 38.935 38.460 -0.003 0.000 1.297 20 Y HN 0.468 nan 8.280 nan 0.000 0.467 21 T N 2.315 116.940 114.554 0.119 0.000 2.888 21 T HA 0.201 4.551 4.350 0.000 0.000 0.301 21 T C -0.081 174.686 174.700 0.112 0.000 1.001 21 T CA -0.212 61.916 62.100 0.045 0.000 1.147 21 T CB -0.323 68.598 68.868 0.090 0.000 0.931 21 T HN 0.765 nan 8.240 nan 0.000 0.541 22 c N 3.951 122.547 118.600 -0.006 0.000 2.644 22 c HA 0.204 4.775 4.570 0.000 0.000 0.417 22 c C 1.192 175.336 174.090 0.091 0.000 1.304 22 c CA -0.804 55.541 56.329 0.026 0.000 2.035 22 c CB -0.434 42.017 42.510 -0.097 0.000 2.673 22 c HN 0.829 nan 8.230 nan 0.000 0.602 23 Q N 1.805 121.639 119.800 0.057 0.000 2.330 23 Q HA 0.003 4.343 4.340 0.000 0.000 0.279 23 Q C 0.324 176.211 176.000 -0.187 0.000 1.024 23 Q CA 0.239 56.027 55.803 -0.026 0.000 0.900 23 Q CB 0.457 29.191 28.738 -0.008 0.000 1.221 23 Q HN 0.765 nan 8.270 nan 0.000 0.396 24 E N 3.797 123.772 120.200 -0.374 0.000 2.820 24 E HA -0.264 4.086 4.350 0.000 0.000 0.251 24 E C -0.374 176.027 176.600 -0.333 0.000 0.944 24 E CA 0.348 56.343 56.400 -0.675 0.000 0.955 24 E CB 0.110 29.540 29.700 -0.451 0.000 0.904 24 E HN 0.728 nan 8.360 nan 0.000 0.513 25 N N 2.140 120.671 118.700 -0.281 0.000 2.714 25 N HA -0.229 4.511 4.740 0.000 0.000 0.250 25 N C 0.600 176.046 175.510 -0.107 0.000 1.117 25 N CA 1.207 54.182 53.050 -0.125 0.000 0.719 25 N CB -1.539 36.902 38.487 -0.077 0.000 1.081 25 N HN 0.528 nan 8.380 nan 0.000 0.557 26 S N -1.908 113.720 115.700 -0.120 0.000 2.593 26 S HA 0.187 4.658 4.470 0.000 0.000 0.217 26 S C 0.658 175.192 174.600 -0.109 0.000 0.966 26 S CA 0.185 58.337 58.200 -0.079 0.000 0.914 26 S CB 0.594 63.766 63.200 -0.046 0.000 0.776 26 S HN 0.077 nan 8.310 nan 0.000 0.523 27 V N 3.380 123.166 119.914 -0.212 0.000 2.313 27 V HA 0.365 4.486 4.120 0.000 0.000 0.262 27 V C -1.904 173.889 176.094 -0.502 0.000 1.011 27 V CA -1.385 60.634 62.300 -0.467 0.000 0.858 27 V CB 1.124 32.652 31.823 -0.492 0.000 1.104 27 V HN 0.219 nan 8.190 nan 0.000 0.456 28 P HA -0.086 nan 4.420 nan 0.000 0.237 28 P C 0.874 178.126 177.300 -0.081 0.000 1.178 28 P CA 0.902 63.922 63.100 -0.134 0.000 0.766 28 P CB 0.026 31.722 31.700 -0.008 0.000 0.876 29 Y N -1.659 118.654 120.300 0.021 0.000 2.462 29 Y HA 0.396 4.946 4.550 0.000 0.000 0.261 29 Y C 1.177 177.099 175.900 0.037 0.000 1.146 29 Y CA -1.079 57.038 58.100 0.028 0.000 1.283 29 Y CB -1.172 37.300 38.460 0.021 0.000 1.090 29 Y HN -0.152 nan 8.280 nan 0.000 0.526 30 Q N 2.737 122.387 119.800 -0.251 0.000 2.332 30 Q HA 0.431 4.771 4.340 0.000 0.000 0.263 30 Q C -0.425 175.625 176.000 0.082 0.000 0.979 30 Q CA -0.324 55.430 55.803 -0.081 0.000 0.885 30 Q CB 1.363 29.952 28.738 -0.249 0.000 1.218 30 Q HN 0.347 nan 8.270 nan 0.000 0.405 31 V N 0.465 120.470 119.914 0.151 0.000 3.102 31 V HA 0.856 4.976 4.120 0.000 0.000 0.312 31 V C -0.967 175.240 176.094 0.189 0.000 1.135 31 V CA -0.626 61.756 62.300 0.137 0.000 1.022 31 V CB 2.110 33.962 31.823 0.049 0.000 1.056 31 V HN 0.744 nan 8.190 nan 0.000 0.436 32 S N 2.262 117.973 115.700 0.018 0.000 2.473 32 S HA 0.729 5.199 4.470 0.000 0.000 0.307 32 S C -0.802 173.684 174.600 -0.190 0.000 1.094 32 S CA -0.755 57.415 58.200 -0.050 0.000 1.070 32 S CB 0.795 63.802 63.200 -0.322 0.000 1.019 32 S HN 0.815 nan 8.310 nan 0.000 0.480 33 L N 5.168 126.179 121.223 -0.354 0.000 2.275 33 L HA 0.545 4.885 4.340 0.000 0.000 0.288 33 L C 0.522 177.050 176.870 -0.569 0.000 1.046 33 L CA -0.653 53.865 54.840 -0.535 0.000 0.805 33 L CB 1.073 42.606 42.059 -0.878 0.000 1.193 33 L HN 0.667 nan 8.230 nan 0.000 0.426 38 G N 0.887 109.633 108.800 -0.090 0.000 2.705 38 G HA2 -0.023 3.937 3.960 0.000 0.000 0.193 38 G HA3 -0.023 3.937 3.960 0.000 0.000 0.193 38 G C -0.432 174.554 174.900 0.144 0.000 1.015 38 G CA 0.371 45.484 45.100 0.022 0.000 0.743 38 G HN 1.351 nan 8.290 nan 0.000 0.476 39 Y N -1.059 119.281 120.300 0.066 0.000 2.641 39 Y HA 0.757 5.307 4.550 0.000 0.000 0.333 39 Y C -0.492 175.486 175.900 0.130 0.000 1.174 39 Y CA -1.453 56.692 58.100 0.075 0.000 1.057 39 Y CB 0.213 38.712 38.460 0.065 0.000 1.322 39 Y HN 0.389 nan 8.280 nan 0.000 0.457 40 H N 2.450 121.614 119.070 0.157 0.000 2.929 40 H HA 0.272 4.828 4.556 0.000 0.000 0.317 40 H C -0.122 175.329 175.328 0.204 0.000 1.031 40 H CA 0.507 56.562 56.048 0.011 0.000 1.466 40 H CB 0.491 30.184 29.762 -0.115 0.000 1.482 40 H HN 0.677 nan 8.280 nan 0.000 0.561 41 F N 1.085 120.682 119.950 -0.587 0.000 2.834 41 F HA 0.434 4.962 4.527 0.000 0.000 0.332 41 F C -0.502 175.070 175.800 -0.381 0.000 1.056 41 F CA -0.687 57.110 58.000 -0.339 0.000 1.178 41 F CB 0.011 38.866 39.000 -0.242 0.000 1.037 41 F HN 0.465 nan 8.300 nan 0.000 0.580 42 c N 0.427 118.348 118.600 -1.131 0.000 3.321 42 c HA 0.807 5.377 4.570 0.000 0.000 0.329 42 c C 0.597 174.442 174.090 -0.408 0.000 1.394 42 c CA -0.445 55.506 56.329 -0.630 0.000 1.291 42 c CB 1.217 43.364 42.510 -0.605 0.000 1.606 42 c HN 0.687 nan 8.230 nan 0.000 0.463 43 G N -0.375 108.367 108.800 -0.098 0.000 2.705 43 G HA2 0.862 4.822 3.960 0.000 0.000 0.299 43 G HA3 0.862 4.822 3.960 0.000 0.000 0.299 43 G C -0.418 174.479 174.900 -0.005 0.000 1.315 43 G CA 0.086 45.230 45.100 0.072 0.000 1.045 43 G HN 1.466 nan 8.290 nan 0.000 0.517 44 G N -1.879 106.957 108.800 0.060 0.000 2.506 44 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 44 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 44 G C -1.445 173.518 174.900 0.106 0.000 1.425 44 G CA -0.250 44.879 45.100 0.049 0.000 0.788 44 G HN 0.877 nan 8.290 nan 0.000 0.490 45 S N -0.851 114.918 115.700 0.115 0.000 2.521 45 S HA 0.564 5.034 4.470 0.000 0.000 0.295 45 S C -0.989 173.697 174.600 0.144 0.000 1.098 45 S CA -0.495 57.808 58.200 0.171 0.000 0.999 45 S CB 1.748 65.043 63.200 0.159 0.000 1.034 45 S HN 0.750 nan 8.310 nan 0.000 0.483 46 L N 4.810 126.136 121.223 0.170 0.000 2.283 46 L HA 0.480 4.820 4.340 0.000 0.000 0.287 46 L C 0.563 177.506 176.870 0.121 0.000 1.073 46 L CA 0.057 54.980 54.840 0.139 0.000 0.822 46 L CB 0.092 42.231 42.059 0.132 0.000 1.186 46 L HN 0.810 nan 8.230 nan 0.000 0.436 47 I N 1.336 121.970 120.570 0.108 0.000 3.860 47 I HA 0.397 4.567 4.170 0.000 0.000 0.319 47 I C -0.033 176.127 176.117 0.071 0.000 1.279 47 I CA -0.135 61.205 61.300 0.066 0.000 1.220 47 I CB -0.172 37.853 38.000 0.041 0.000 1.027 47 I HN 0.676 nan 8.210 nan 0.000 0.428 48 N N 0.253 119.022 118.700 0.115 0.000 3.127 48 N HA 0.001 4.741 4.740 0.000 0.000 0.239 48 N C -0.186 175.402 175.510 0.130 0.000 1.407 48 N CA -0.145 52.974 53.050 0.115 0.000 0.891 48 N CB 0.422 38.981 38.487 0.119 0.000 1.447 48 N HN 0.011 nan 8.380 nan 0.000 0.507 49 D N -0.830 119.632 120.400 0.103 0.000 2.411 49 D HA -0.145 4.495 4.640 0.000 0.000 0.226 49 D C 0.263 176.602 176.300 0.065 0.000 0.988 49 D CA 1.283 55.330 54.000 0.078 0.000 0.938 49 D CB 0.073 40.908 40.800 0.059 0.000 0.883 49 D HN 0.669 nan 8.370 nan 0.000 0.525 50 Q N -1.901 117.960 119.800 0.102 0.000 2.040 50 Q HA 0.156 4.496 4.340 0.000 0.000 0.212 50 Q C -1.007 174.903 176.000 -0.150 0.000 0.766 50 Q CA -0.310 55.477 55.803 -0.027 0.000 0.967 50 Q CB 0.963 29.669 28.738 -0.052 0.000 1.202 50 Q HN 0.182 nan 8.270 nan 0.000 0.446 51 W N 0.203 121.500 121.300 -0.005 0.000 2.883 51 W HA 0.566 5.226 4.660 0.000 0.000 0.335 51 W C -0.706 175.812 176.519 -0.000 0.000 1.083 51 W CA -0.566 56.772 57.345 -0.011 0.000 1.233 51 W CB 1.543 30.986 29.460 -0.029 0.000 1.412 51 W HN -0.332 nan 8.180 nan 0.000 0.490 52 V N 3.430 123.493 119.914 0.248 0.000 2.680 52 V HA 0.594 4.714 4.120 0.000 0.000 0.309 52 V C -0.932 175.263 176.094 0.168 0.000 1.052 52 V CA -1.176 61.219 62.300 0.158 0.000 0.908 52 V CB 1.938 33.808 31.823 0.078 0.000 1.001 52 V HN 0.312 nan 8.190 nan 0.000 0.431 53 V N 3.742 123.731 119.914 0.126 0.000 2.513 53 V HA 0.887 5.007 4.120 0.000 0.000 0.299 53 V C -0.103 176.033 176.094 0.070 0.000 1.035 53 V CA 0.487 62.853 62.300 0.111 0.000 0.889 53 V CB 1.942 33.824 31.823 0.097 0.000 0.988 53 V HN 1.055 nan 8.190 nan 0.000 0.440 54 S N 4.313 120.041 115.700 0.046 0.000 2.973 54 S HA 0.884 5.354 4.470 0.000 0.000 0.317 54 S C -0.610 173.954 174.600 -0.060 0.000 1.196 54 S CA 0.025 58.218 58.200 -0.011 0.000 0.894 54 S CB 1.515 64.692 63.200 -0.039 0.000 1.292 54 S HN 1.524 nan 8.310 nan 0.000 0.614 55 A N 0.473 123.208 122.820 -0.142 0.000 2.306 55 A HA 0.775 5.095 4.320 0.000 0.000 0.314 55 A C 1.018 178.422 177.584 -0.300 0.000 1.164 55 A CA 0.115 52.011 52.037 -0.236 0.000 0.822 55 A CB 0.651 19.444 19.000 -0.346 0.000 1.130 55 A HN 1.342 nan 8.150 nan 0.000 0.496 56 A N 0.857 123.424 122.820 -0.423 0.000 2.067 56 A HA -0.105 4.215 4.320 0.000 0.000 0.219 56 A C 1.607 178.914 177.584 -0.461 0.000 1.158 56 A CA 1.577 53.270 52.037 -0.573 0.000 0.661 56 A CB -0.873 17.421 19.000 -1.178 0.000 0.801 56 A HN 1.047 nan 8.150 nan 0.000 0.452 57 H N -2.821 116.056 119.070 -0.321 0.000 2.556 57 H HA 0.083 4.639 4.556 0.000 0.000 0.268 57 H C 0.811 176.201 175.328 0.104 0.000 0.996 57 H CA 0.889 56.944 56.048 0.013 0.000 1.157 57 H CB -0.429 29.416 29.762 0.138 0.000 1.355 57 H HN 0.364 nan 8.280 nan 0.000 0.597 58 c N 1.172 119.689 118.600 -0.139 0.000 2.855 58 c HA 0.113 4.683 4.570 0.000 0.000 0.279 58 c C 0.597 174.810 174.090 0.204 0.000 1.270 58 c CA -0.691 55.675 56.329 0.062 0.000 1.702 58 c CB -2.136 40.325 42.510 -0.082 0.000 1.949 58 c HN 0.586 nan 8.230 nan 0.000 0.618 59 Y N 2.934 123.257 120.300 0.039 0.000 2.610 59 Y HA 0.320 4.870 4.550 0.000 0.000 0.332 59 Y C 0.283 176.189 175.900 0.010 0.000 1.201 59 Y CA 0.882 59.006 58.100 0.039 0.000 1.465 59 Y CB 0.130 38.606 38.460 0.025 0.000 1.283 59 Y HN 0.208 nan 8.280 nan 0.000 0.563 60 K N 3.074 122.816 120.400 -1.096 0.000 2.542 60 K HA 0.152 4.472 4.320 0.000 0.000 0.259 60 K C 0.450 176.456 176.600 -0.990 0.000 0.932 60 K CA -0.052 55.689 56.287 -0.910 0.000 0.820 60 K CB 2.041 34.216 32.500 -0.542 0.000 1.345 60 K HN 0.692 nan 8.250 nan 0.000 0.432 61 S N 1.593 116.921 115.700 -0.620 0.000 2.399 61 S HA -0.094 4.376 4.470 0.000 0.000 0.231 61 S C 0.673 175.168 174.600 -0.175 0.000 1.022 61 S CA 0.755 58.796 58.200 -0.266 0.000 0.983 61 S CB 0.026 63.185 63.200 -0.067 0.000 0.803 61 S HN 0.503 nan 8.310 nan 0.000 0.480 62 R N 0.255 120.643 120.500 -0.187 0.000 2.451 62 R HA 0.697 5.037 4.340 0.000 0.000 0.307 62 R C -1.458 174.777 176.300 -0.109 0.000 0.965 62 R CA -0.327 55.703 56.100 -0.117 0.000 0.865 62 R CB 1.438 31.685 30.300 -0.089 0.000 1.174 62 R HN 0.314 nan 8.270 nan 0.000 0.455 63 I N 2.150 122.681 120.570 -0.066 0.000 2.619 63 I HA 0.275 4.445 4.170 0.000 0.000 0.292 63 I C -0.316 175.783 176.117 -0.029 0.000 1.100 63 I CA -0.730 60.560 61.300 -0.017 0.000 1.043 63 I CB 2.436 40.439 38.000 0.005 0.000 1.239 63 I HN 0.510 nan 8.210 nan 0.000 0.420 67 R N 3.861 124.189 120.500 -0.286 0.000 2.360 67 R HA 0.829 5.169 4.340 0.000 0.000 0.318 67 R C -1.370 174.798 176.300 -0.221 0.000 0.950 67 R CA -0.611 55.224 56.100 -0.441 0.000 0.837 67 R CB 1.825 31.688 30.300 -0.728 0.000 1.165 67 R HN 0.540 nan 8.270 nan 0.000 0.458 68 L N 0.375 121.525 121.223 -0.121 0.000 2.313 68 L HA 0.621 4.962 4.340 0.000 0.000 0.268 68 L C 1.233 178.119 176.870 0.027 0.000 1.010 68 L CA -0.358 54.475 54.840 -0.012 0.000 0.814 68 L CB 1.634 43.704 42.059 0.018 0.000 1.304 68 L HN 0.813 nan 8.230 nan 0.000 0.441 69 G N -0.412 108.424 108.800 0.060 0.000 2.176 69 G HA2 -0.192 3.768 3.960 0.000 0.000 0.252 69 G HA3 -0.192 3.768 3.960 0.000 0.000 0.252 69 G C 0.066 175.032 174.900 0.111 0.000 1.024 69 G CA -0.203 44.944 45.100 0.077 0.000 0.755 69 G HN 0.514 nan 8.290 nan 0.000 0.507 70 E N -1.304 118.986 120.200 0.150 0.000 2.283 70 E HA 0.571 4.921 4.350 0.000 0.000 0.271 70 E C 0.691 177.546 176.600 0.425 0.000 1.031 70 E CA -0.517 56.011 56.400 0.212 0.000 0.868 70 E CB 1.728 31.461 29.700 0.055 0.000 1.094 70 E HN 0.420 nan 8.360 nan 0.000 0.401 71 H N 1.023 120.256 119.070 0.273 0.000 1.837 71 H HA 0.100 4.656 4.556 0.000 0.000 0.168 71 H C -0.192 175.348 175.328 0.355 0.000 0.966 71 H CA 0.136 56.346 56.048 0.271 0.000 1.037 71 H CB 0.466 30.298 29.762 0.117 0.000 1.008 71 H HN 0.324 nan 8.280 nan 0.000 0.340 72 N N 1.364 120.133 118.700 0.114 0.000 2.500 72 N HA 0.066 4.806 4.740 0.000 0.000 0.236 72 N C 0.496 175.991 175.510 -0.026 0.000 1.022 72 N CA -0.079 52.980 53.050 0.015 0.000 0.935 72 N CB 0.361 38.860 38.487 0.020 0.000 1.147 72 N HN 0.463 nan 8.380 nan 0.000 0.512 73 I N 3.093 123.561 120.570 -0.171 0.000 2.850 73 I HA -0.088 4.082 4.170 0.000 0.000 0.266 73 I C 0.855 176.844 176.117 -0.213 0.000 1.257 73 I CA 0.800 61.852 61.300 -0.414 0.000 1.465 73 I CB 0.053 37.488 38.000 -0.941 0.000 1.091 73 I HN 0.471 nan 8.210 nan 0.000 0.467 74 N N -0.813 117.823 118.700 -0.106 0.000 2.236 74 N HA 0.189 4.929 4.740 0.000 0.000 0.196 74 N C -0.500 175.005 175.510 -0.008 0.000 1.114 74 N CA 0.234 53.255 53.050 -0.048 0.000 0.859 74 N CB 1.242 39.710 38.487 -0.031 0.000 0.982 74 N HN 0.054 nan 8.380 nan 0.000 0.493 75 V N 1.553 121.469 119.914 0.003 0.000 2.709 75 V HA 0.276 4.397 4.120 0.000 0.000 0.308 75 V C -0.605 175.519 176.094 0.051 0.000 1.062 75 V CA -1.027 61.289 62.300 0.028 0.000 0.901 75 V CB 2.929 34.769 31.823 0.029 0.000 1.003 75 V HN -0.055 nan 8.190 nan 0.000 0.425 76 L N 3.881 125.136 121.223 0.053 0.000 2.433 76 L HA 0.348 4.688 4.340 0.000 0.000 0.284 76 L C 1.009 177.912 176.870 0.056 0.000 1.120 76 L CA 0.837 55.716 54.840 0.065 0.000 0.879 76 L CB 0.371 42.446 42.059 0.026 0.000 1.232 76 L HN 0.744 nan 8.230 nan 0.000 0.454 77 E N 3.130 123.375 120.200 0.076 0.000 2.400 77 E HA 0.235 4.585 4.350 0.000 0.000 0.195 77 E C 1.415 178.050 176.600 0.057 0.000 1.012 77 E CA 0.667 57.109 56.400 0.069 0.000 0.875 77 E CB 0.247 30.003 29.700 0.092 0.000 0.859 77 E HN 1.020 nan 8.360 nan 0.000 0.498 78 G N 1.148 109.983 108.800 0.058 0.000 2.339 78 G HA2 -0.285 3.675 3.960 0.000 0.000 0.209 78 G HA3 -0.285 3.675 3.960 0.000 0.000 0.209 78 G C 0.757 175.689 174.900 0.052 0.000 1.015 78 G CA 0.151 45.276 45.100 0.042 0.000 0.635 78 G HN 0.298 nan 8.290 nan 0.000 0.499 79 N N 1.323 120.064 118.700 0.068 0.000 2.270 79 N HA 0.367 5.107 4.740 0.000 0.000 0.198 79 N C 0.092 175.660 175.510 0.096 0.000 1.117 79 N CA 0.195 53.286 53.050 0.069 0.000 0.845 79 N CB 0.401 38.923 38.487 0.058 0.000 0.980 79 N HN 0.535 nan 8.380 nan 0.000 0.486 80 E N 1.025 121.310 120.200 0.141 0.000 2.366 80 E HA 0.188 4.538 4.350 0.000 0.000 0.266 80 E C -0.328 176.430 176.600 0.263 0.000 1.051 80 E CA 0.114 56.641 56.400 0.211 0.000 0.884 80 E CB 0.775 30.694 29.700 0.365 0.000 1.006 80 E HN 0.142 nan 8.360 nan 0.000 0.417 81 Q N 1.464 121.411 119.800 0.244 0.000 2.340 81 Q HA 0.438 4.778 4.340 0.000 0.000 0.268 81 Q C -1.289 174.909 176.000 0.329 0.000 1.031 81 Q CA -0.707 55.247 55.803 0.252 0.000 0.804 81 Q CB 1.388 30.197 28.738 0.118 0.000 1.286 81 Q HN 0.388 nan 8.270 nan 0.000 0.448 82 F N 1.778 121.718 119.950 -0.017 0.000 2.403 82 F HA 0.461 4.988 4.527 0.000 0.000 0.355 82 F C -0.414 175.370 175.800 -0.027 0.000 1.119 82 F CA -0.888 57.097 58.000 -0.025 0.000 1.007 82 F CB 1.384 40.368 39.000 -0.027 0.000 1.194 82 F HN 0.144 nan 8.300 nan 0.000 0.443 83 V N 2.963 122.930 119.914 0.088 0.000 2.656 83 V HA 0.428 4.548 4.120 0.000 0.000 0.307 83 V C -0.394 175.700 176.094 -0.000 0.000 1.051 83 V CA -1.136 61.186 62.300 0.038 0.000 0.893 83 V CB 2.021 33.848 31.823 0.006 0.000 0.999 83 V HN 0.500 nan 8.190 nan 0.000 0.426 84 N N 2.267 120.965 118.700 -0.004 0.000 2.529 84 N HA 0.598 5.338 4.740 0.000 0.000 0.278 84 N C 0.084 175.563 175.510 -0.052 0.000 1.146 84 N CA -0.058 52.978 53.050 -0.023 0.000 0.980 84 N CB 1.428 39.906 38.487 -0.015 0.000 1.124 84 N HN 0.988 nan 8.380 nan 0.000 0.458 85 A N 0.855 123.640 122.820 -0.059 0.000 2.409 85 A HA 0.534 4.854 4.320 0.000 0.000 0.262 85 A C 0.879 178.413 177.584 -0.083 0.000 1.113 85 A CA -0.057 51.931 52.037 -0.082 0.000 0.790 85 A CB 0.184 19.145 19.000 -0.065 0.000 1.046 85 A HN 0.770 nan 8.150 nan 0.000 0.496 86 A N 2.717 125.464 122.820 -0.122 0.000 1.956 86 A HA 0.263 4.583 4.320 0.000 0.000 0.212 86 A C 0.901 178.431 177.584 -0.091 0.000 1.188 86 A CA 0.815 52.789 52.037 -0.106 0.000 0.675 86 A CB 0.152 19.071 19.000 -0.134 0.000 0.845 86 A HN 0.690 nan 8.150 nan 0.000 0.455 87 K N -0.151 120.171 120.400 -0.129 0.000 2.443 87 K HA 0.644 4.965 4.320 0.000 0.000 0.252 87 K C -1.858 174.735 176.600 -0.011 0.000 0.933 87 K CA -0.271 55.977 56.287 -0.065 0.000 0.792 87 K CB 2.248 34.693 32.500 -0.092 0.000 1.185 87 K HN 0.182 nan 8.250 nan 0.000 0.425 88 I N 4.284 124.905 120.570 0.086 0.000 2.410 88 I HA 0.381 4.551 4.170 0.000 0.000 0.286 88 I C -0.692 175.549 176.117 0.207 0.000 1.009 88 I CA -0.613 60.785 61.300 0.163 0.000 1.111 88 I CB 1.167 39.301 38.000 0.224 0.000 1.262 88 I HN 0.400 nan 8.210 nan 0.000 0.443 89 I N 6.953 127.662 120.570 0.230 0.000 2.411 89 I HA 0.340 4.511 4.170 0.000 0.000 0.284 89 I C -0.184 176.111 176.117 0.296 0.000 1.012 89 I CA -0.609 60.838 61.300 0.244 0.000 1.119 89 I CB 1.039 39.195 38.000 0.260 0.000 1.261 89 I HN 0.444 nan 8.210 nan 0.000 0.448 90 K N 3.683 124.205 120.400 0.204 0.000 2.098 90 K HA 0.320 4.640 4.320 0.000 0.000 0.257 90 K C 0.055 176.759 176.600 0.173 0.000 0.999 90 K CA -0.872 55.502 56.287 0.145 0.000 0.924 90 K CB 0.835 33.344 32.500 0.015 0.000 1.028 90 K HN 0.494 nan 8.250 nan 0.000 0.466 91 H N 3.858 122.859 119.070 -0.114 0.000 3.004 91 H HA -0.002 4.554 4.556 0.000 0.000 0.316 91 H C -1.594 173.674 175.328 -0.100 0.000 1.014 91 H CA -1.246 54.565 56.048 -0.394 0.000 1.454 91 H CB 0.999 30.374 29.762 -0.646 0.000 1.472 91 H HN 0.376 nan 8.280 nan 0.000 0.571 92 P HA -0.140 nan 4.420 nan 0.000 0.220 92 P C -0.002 177.337 177.300 0.066 0.000 1.144 92 P CA 1.362 64.416 63.100 -0.076 0.000 0.800 92 P CB 0.233 31.862 31.700 -0.118 0.000 0.772 93 N N -1.512 117.363 118.700 0.291 0.000 2.273 93 N HA 0.090 4.831 4.740 0.000 0.000 0.231 93 N C -0.157 175.478 175.510 0.209 0.000 1.134 93 N CA -0.592 52.610 53.050 0.253 0.000 0.856 93 N CB -0.223 38.420 38.487 0.259 0.000 1.068 93 N HN 0.016 nan 8.380 nan 0.000 0.510 94 F N 2.201 122.193 119.950 0.069 0.000 2.529 94 F HA 0.109 4.636 4.527 0.000 0.000 0.365 94 F C 0.224 176.015 175.800 -0.016 0.000 1.102 94 F CA -0.640 57.358 58.000 -0.004 0.000 1.271 94 F CB 0.456 39.453 39.000 -0.004 0.000 1.120 94 F HN -0.002 nan 8.300 nan 0.000 0.579 95 D N 6.164 126.127 120.400 -0.728 0.000 2.425 95 D HA 0.233 4.873 4.640 0.000 0.000 0.240 95 D C 0.547 176.185 176.300 -1.103 0.000 1.080 95 D CA -0.433 53.140 54.000 -0.712 0.000 0.836 95 D CB 1.124 41.730 40.800 -0.323 0.000 1.125 95 D HN 0.722 nan 8.370 nan 0.000 0.525 96 R N 2.619 122.529 120.500 -0.983 0.000 2.280 96 R HA 0.016 4.356 4.340 0.000 0.000 0.207 96 R C 1.695 177.810 176.300 -0.308 0.000 1.043 96 R CA 0.446 56.177 56.100 -0.616 0.000 1.006 96 R CB 0.664 30.783 30.300 -0.302 0.000 0.885 96 R HN 0.253 nan 8.270 nan 0.000 0.467 97 K N 0.571 120.790 120.400 -0.302 0.000 2.190 97 K HA -0.020 4.300 4.320 0.000 0.000 0.202 97 K C 1.847 178.295 176.600 -0.254 0.000 1.045 97 K CA 1.448 57.601 56.287 -0.223 0.000 0.976 97 K CB 0.382 32.777 32.500 -0.175 0.000 0.849 97 K HN 0.167 nan 8.250 nan 0.000 0.468 98 T N -1.495 112.907 114.554 -0.254 0.000 3.051 98 T HA 0.127 4.477 4.350 0.000 0.000 0.255 98 T C 1.082 175.611 174.700 -0.286 0.000 1.085 98 T CA 0.338 62.289 62.100 -0.248 0.000 1.109 98 T CB -0.005 68.770 68.868 -0.155 0.000 0.921 98 T HN 0.315 nan 8.240 nan 0.000 0.488 99 L N -0.108 120.982 121.223 -0.223 0.000 4.560 99 L HA -0.150 4.190 4.340 0.000 0.000 0.415 99 L C 0.111 177.052 176.870 0.119 0.000 1.123 99 L CA 0.119 54.944 54.840 -0.024 0.000 0.991 99 L CB -2.495 39.424 42.059 -0.235 0.000 2.127 99 L HN 0.362 nan 8.230 nan 0.000 0.765 100 N N 1.682 120.405 118.700 0.037 0.000 2.518 100 N HA 0.185 4.925 4.740 0.000 0.000 0.266 100 N C 0.616 176.199 175.510 0.121 0.000 1.196 100 N CA 1.045 54.138 53.050 0.072 0.000 0.947 100 N CB 0.225 38.718 38.487 0.010 0.000 1.098 100 N HN 0.288 nan 8.380 nan 0.000 0.450 101 N N 0.318 119.065 118.700 0.078 0.000 2.758 101 N HA -0.214 4.526 4.740 0.000 0.000 0.248 101 N C -1.507 173.974 175.510 -0.049 0.000 1.076 101 N CA 0.406 53.399 53.050 -0.095 0.000 0.696 101 N CB -0.907 37.424 38.487 -0.260 0.000 0.979 101 N HN 0.574 nan 8.380 nan 0.000 0.550 102 D N 1.360 121.767 120.400 0.013 0.000 2.608 102 D HA 0.323 4.963 4.640 0.000 0.000 0.224 102 D C -0.402 175.743 176.300 -0.258 0.000 1.123 102 D CA 0.198 54.140 54.000 -0.097 0.000 1.030 102 D CB -0.014 40.863 40.800 0.129 0.000 1.093 102 D HN 0.468 nan 8.370 nan 0.000 0.497 103 I N 1.608 121.960 120.570 -0.363 0.000 2.802 103 I HA 0.468 4.638 4.170 0.000 0.000 0.298 103 I C -1.713 174.321 176.117 -0.139 0.000 1.176 103 I CA -1.006 60.120 61.300 -0.291 0.000 1.025 103 I CB 1.911 39.610 38.000 -0.503 0.000 1.243 103 I HN 0.105 nan 8.210 nan 0.000 0.424 104 M N 7.530 127.144 119.600 0.024 0.000 2.421 104 M HA 0.532 5.012 4.480 0.000 0.000 0.287 104 M C -2.289 174.153 176.300 0.236 0.000 1.183 104 M CA -0.597 54.795 55.300 0.154 0.000 0.916 104 M CB 2.252 34.880 32.600 0.047 0.000 1.701 104 M HN 0.511 nan 8.290 nan 0.000 0.470 105 L N 4.979 126.389 121.223 0.311 0.000 2.334 105 L HA 0.669 5.009 4.340 0.000 0.000 0.276 105 L C -1.120 175.933 176.870 0.306 0.000 1.014 105 L CA -0.811 54.206 54.840 0.296 0.000 0.815 105 L CB 2.140 44.331 42.059 0.219 0.000 1.268 105 L HN 0.695 nan 8.230 nan 0.000 0.428 106 I N 2.863 123.599 120.570 0.278 0.000 2.466 106 I HA 0.343 4.513 4.170 0.000 0.000 0.289 106 I C -0.422 175.611 176.117 -0.140 0.000 1.026 106 I CA -0.623 60.726 61.300 0.081 0.000 1.078 106 I CB 2.188 40.206 38.000 0.031 0.000 1.249 106 I HN 0.486 nan 8.210 nan 0.000 0.429 107 K N 5.780 125.870 120.400 -0.515 0.000 2.185 107 K HA 0.485 4.805 4.320 0.000 0.000 0.269 107 K C -0.936 175.362 176.600 -0.504 0.000 0.987 107 K CA -0.734 54.934 56.287 -1.032 0.000 0.865 107 K CB 1.167 32.805 32.500 -1.438 0.000 1.090 107 K HN 0.333 nan 8.250 nan 0.000 0.450 108 L N 2.354 123.328 121.223 -0.415 0.000 2.453 108 L HA 0.116 4.456 4.340 0.000 0.000 0.261 108 L C 1.560 178.312 176.870 -0.196 0.000 1.179 108 L CA 0.630 55.336 54.840 -0.223 0.000 0.813 108 L CB 1.239 43.210 42.059 -0.146 0.000 1.110 108 L HN 0.778 nan 8.230 nan 0.000 0.466 109 S N -0.111 115.517 115.700 -0.121 0.000 2.383 109 S HA -0.044 4.426 4.470 0.000 0.000 0.229 109 S C 0.457 175.009 174.600 -0.080 0.000 1.030 109 S CA 1.301 59.446 58.200 -0.091 0.000 1.002 109 S CB -0.008 63.159 63.200 -0.055 0.000 0.829 109 S HN 0.823 nan 8.310 nan 0.000 0.467 110 S N -0.405 115.253 115.700 -0.069 0.000 2.596 110 S HA 0.579 5.049 4.470 0.000 0.000 0.270 110 S C -3.430 171.144 174.600 -0.043 0.000 1.155 110 S CA -1.731 56.440 58.200 -0.049 0.000 0.827 110 S CB 1.355 64.539 63.200 -0.027 0.000 1.130 110 S HN -0.127 nan 8.310 nan 0.000 0.467 111 P HA 0.279 nan 4.420 nan 0.000 0.268 111 P C 0.112 177.414 177.300 0.004 0.000 1.204 111 P CA -0.466 62.630 63.100 -0.007 0.000 0.768 111 P CB 0.331 32.036 31.700 0.008 0.000 0.842 112 V N 0.563 120.485 119.914 0.014 0.000 3.170 112 V HA 0.386 4.506 4.120 0.000 0.000 0.309 112 V C 0.258 176.369 176.094 0.029 0.000 1.071 112 V CA -0.680 61.634 62.300 0.024 0.000 1.063 112 V CB 0.862 32.703 31.823 0.030 0.000 1.123 112 V HN 0.327 nan 8.190 nan 0.000 0.464 113 K N 2.443 122.862 120.400 0.031 0.000 2.262 113 K HA 0.451 4.771 4.320 0.000 0.000 0.282 113 K C -0.851 175.770 176.600 0.035 0.000 1.066 113 K CA -0.437 55.868 56.287 0.030 0.000 0.901 113 K CB 0.579 33.096 32.500 0.028 0.000 1.089 113 K HN 0.738 nan 8.250 nan 0.000 0.476 114 L N 4.791 126.035 121.223 0.036 0.000 2.349 114 L HA 0.194 4.534 4.340 0.000 0.000 0.275 114 L C 0.294 177.185 176.870 0.034 0.000 1.115 114 L CA -0.295 54.569 54.840 0.040 0.000 0.820 114 L CB 0.600 42.684 42.059 0.042 0.000 1.135 114 L HN 0.832 nan 8.230 nan 0.000 0.445 115 N N 1.556 120.278 118.700 0.035 0.000 3.633 115 N HA 0.390 5.130 4.740 0.000 0.000 0.344 115 N C 0.092 175.619 175.510 0.029 0.000 1.627 115 N CA -0.212 52.856 53.050 0.029 0.000 0.754 115 N CB 0.522 39.026 38.487 0.027 0.000 2.450 115 N HN 0.292 nan 8.380 nan 0.000 0.592 116 A N -1.448 121.385 122.820 0.023 0.000 2.119 116 A HA 0.276 4.596 4.320 0.000 0.000 0.216 116 A C 2.177 179.770 177.584 0.014 0.000 1.152 116 A CA 1.684 53.732 52.037 0.018 0.000 0.708 116 A CB -0.931 18.076 19.000 0.011 0.000 0.805 116 A HN 0.736 nan 8.150 nan 0.000 0.460 117 R N -0.986 119.525 120.500 0.019 0.000 2.282 117 R HA 0.517 4.857 4.340 0.000 0.000 0.195 117 R C 0.208 176.523 176.300 0.025 0.000 0.909 117 R CA 1.042 57.152 56.100 0.017 0.000 1.039 117 R CB -0.361 29.954 30.300 0.026 0.000 1.015 117 R HN 0.344 nan 8.270 nan 0.000 0.513 118 V N 0.809 120.744 119.914 0.036 0.000 2.419 118 V HA 0.797 4.917 4.120 0.000 0.000 0.287 118 V C -0.585 175.544 176.094 0.058 0.000 1.017 118 V CA -0.767 61.561 62.300 0.047 0.000 0.844 118 V CB 0.866 32.718 31.823 0.049 0.000 1.011 118 V HN 0.664 nan 8.190 nan 0.000 0.429 119 A N 3.322 126.190 122.820 0.081 0.000 2.569 119 A HA 0.988 5.308 4.320 0.000 0.000 0.290 119 A C -0.079 177.591 177.584 0.143 0.000 1.136 119 A CA -0.261 51.835 52.037 0.100 0.000 0.710 119 A CB 2.040 21.099 19.000 0.099 0.000 1.303 119 A HN 0.809 nan 8.150 nan 0.000 0.413 120 T N -1.859 112.763 114.554 0.114 0.000 2.927 120 T HA 0.638 4.988 4.350 0.000 0.000 0.281 120 T C -0.259 174.479 174.700 0.063 0.000 0.998 120 T CA -0.414 61.748 62.100 0.103 0.000 1.019 120 T CB 1.295 70.201 68.868 0.064 0.000 1.061 120 T HN 1.768 nan 8.240 nan 0.000 0.518 121 V N 0.700 120.601 119.914 -0.021 0.000 2.715 121 V HA 0.794 4.914 4.120 0.000 0.000 0.310 121 V C 0.109 176.128 176.094 -0.125 0.000 1.054 121 V CA -0.838 61.344 62.300 -0.196 0.000 0.928 121 V CB 1.269 32.749 31.823 -0.571 0.000 1.007 121 V HN 1.426 nan 8.190 nan 0.000 0.437 122 A N 6.000 128.744 122.820 -0.126 0.000 2.371 122 A HA 0.642 4.962 4.320 0.000 0.000 0.257 122 A C -0.210 177.329 177.584 -0.076 0.000 1.089 122 A CA -0.442 51.548 52.037 -0.079 0.000 0.794 122 A CB 0.181 19.142 19.000 -0.064 0.000 1.029 122 A HN 0.923 nan 8.150 nan 0.000 0.488 123 L N 2.978 124.174 121.223 -0.046 0.000 2.418 123 L HA 0.305 4.645 4.340 0.000 0.000 0.265 123 L C -1.678 175.177 176.870 -0.024 0.000 1.143 123 L CA -1.766 53.058 54.840 -0.027 0.000 0.809 123 L CB 0.825 42.876 42.059 -0.013 0.000 1.124 123 L HN 0.533 nan 8.230 nan 0.000 0.456 124 P HA 0.050 nan 4.420 nan 0.000 0.269 124 P C -0.551 176.743 177.300 -0.010 0.000 1.209 124 P CA -0.111 62.981 63.100 -0.013 0.000 0.776 124 P CB 0.891 32.589 31.700 -0.002 0.000 0.876 128 c N 2.649 121.241 118.600 -0.014 0.000 2.499 128 c HA 0.798 5.368 4.570 0.000 0.000 0.386 128 c C 1.412 175.490 174.090 -0.021 0.000 1.293 128 c CA 0.214 56.534 56.329 -0.016 0.000 1.884 128 c CB -0.738 41.762 42.510 -0.017 0.000 2.509 128 c HN 1.025 nan 8.230 nan 0.000 0.566 129 A N 6.960 129.764 122.820 -0.026 0.000 2.462 129 A HA 0.551 4.871 4.320 0.000 0.000 0.243 129 A C -1.461 176.104 177.584 -0.032 0.000 1.076 129 A CA -0.506 51.512 52.037 -0.032 0.000 0.773 129 A CB -0.181 18.794 19.000 -0.042 0.000 1.010 129 A HN 0.772 nan 8.150 nan 0.000 0.493 133 G N 0.361 109.130 108.800 -0.052 0.000 2.232 133 G HA2 -0.070 3.890 3.960 0.000 0.000 0.226 133 G HA3 -0.070 3.890 3.960 0.000 0.000 0.226 133 G C 0.472 175.344 174.900 -0.046 0.000 0.996 133 G CA 0.496 45.570 45.100 -0.044 0.000 0.626 133 G HN 1.725 nan 8.290 nan 0.000 0.509 134 T N 3.281 117.803 114.554 -0.053 0.000 2.853 134 T HA 0.410 4.760 4.350 0.000 0.000 0.298 134 T C 0.282 174.944 174.700 -0.064 0.000 0.978 134 T CA 0.222 62.291 62.100 -0.051 0.000 1.152 134 T CB 1.250 70.086 68.868 -0.053 0.000 0.914 134 T HN 0.254 nan 8.240 nan 0.000 0.539 135 Q N 1.969 121.742 119.800 -0.046 0.000 2.296 135 Q HA 0.302 4.642 4.340 0.000 0.000 0.262 135 Q C -0.390 175.582 176.000 -0.046 0.000 0.981 135 Q CA -0.036 55.742 55.803 -0.042 0.000 0.905 135 Q CB 0.858 29.590 28.738 -0.010 0.000 1.186 135 Q HN 0.757 nan 8.270 nan 0.000 0.399 136 c N 2.239 120.799 118.600 -0.066 0.000 2.913 136 c HA 0.664 5.235 4.570 0.000 0.000 0.322 136 c C -0.447 173.620 174.090 -0.038 0.000 1.292 136 c CA -0.931 55.358 56.329 -0.068 0.000 1.649 136 c CB 1.331 43.765 42.510 -0.127 0.000 2.139 136 c HN 0.767 nan 8.230 nan 0.000 0.475 137 L N 1.923 123.134 121.223 -0.021 0.000 2.319 137 L HA 0.743 5.083 4.340 0.000 0.000 0.281 137 L C -0.998 175.862 176.870 -0.015 0.000 1.005 137 L CA 0.041 54.885 54.840 0.007 0.000 0.828 137 L CB 0.434 42.524 42.059 0.052 0.000 1.227 137 L HN 0.571 nan 8.230 nan 0.000 0.415 138 I N 4.212 124.759 120.570 -0.039 0.000 2.437 138 I HA 0.686 4.856 4.170 0.000 0.000 0.298 138 I C -0.010 176.068 176.117 -0.066 0.000 0.984 138 I CA 0.103 61.384 61.300 -0.033 0.000 1.214 138 I CB 1.938 39.928 38.000 -0.016 0.000 1.365 138 I HN 0.759 nan 8.210 nan 0.000 0.469 139 S N 2.914 118.579 115.700 -0.059 0.000 2.588 139 S HA 1.016 5.486 4.470 0.000 0.000 0.275 139 S C -0.506 174.003 174.600 -0.151 0.000 1.130 139 S CA -0.589 57.513 58.200 -0.164 0.000 0.855 139 S CB 2.172 65.237 63.200 -0.227 0.000 1.116 139 S HN 1.165 nan 8.310 nan 0.000 0.472 140 G N -0.426 108.205 108.800 -0.281 0.000 2.313 140 G HA2 0.383 4.343 3.960 0.000 0.000 0.296 140 G HA3 0.383 4.343 3.960 0.000 0.000 0.296 140 G C -1.055 173.666 174.900 -0.298 0.000 1.356 140 G CA -0.679 44.303 45.100 -0.197 0.000 0.833 140 G HN 0.628 nan 8.290 nan 0.000 0.552 141 W N 0.329 121.588 121.300 -0.068 0.000 2.915 141 W HA 0.407 5.067 4.660 -0.000 0.000 0.276 141 W C 1.392 177.878 176.519 -0.054 0.000 1.215 141 W CA 1.052 58.307 57.345 -0.151 0.000 1.514 141 W CB 0.498 29.697 29.460 -0.434 0.000 1.017 141 W HN 1.577 nan 8.180 nan 0.000 0.598 153 D N 1.877 122.281 120.400 0.007 0.000 2.485 153 D HA 0.430 5.070 4.640 0.000 0.000 0.229 153 D C -0.334 176.049 176.300 0.138 0.000 1.101 153 D CA -0.113 53.920 54.000 0.055 0.000 0.906 153 D CB 0.298 41.100 40.800 0.004 0.000 1.019 153 D HN 0.257 nan 8.370 nan 0.000 0.516 154 L N 1.925 123.173 121.223 0.042 0.000 2.360 154 L HA 0.409 4.749 4.340 0.000 0.000 0.271 154 L C 0.291 177.009 176.870 -0.252 0.000 1.057 154 L CA -1.332 53.423 54.840 -0.143 0.000 0.803 154 L CB 0.972 42.823 42.059 -0.346 0.000 1.207 154 L HN 0.173 nan 8.230 nan 0.000 0.445 155 L N 2.402 123.299 121.223 -0.544 0.000 2.499 155 L HA 0.071 4.411 4.340 0.000 0.000 0.273 155 L C -0.160 176.408 176.870 -0.503 0.000 1.195 155 L CA 0.684 54.950 54.840 -0.958 0.000 0.882 155 L CB 0.028 41.586 42.059 -0.835 0.000 1.133 155 L HN 0.481 nan 8.230 nan 0.000 0.483 156 Q N 4.151 123.654 119.800 -0.494 0.000 2.266 156 Q HA 0.427 4.767 4.340 0.000 0.000 0.261 156 Q C -0.882 174.880 176.000 -0.397 0.000 0.985 156 Q CA -0.353 55.245 55.803 -0.341 0.000 0.873 156 Q CB 1.916 30.519 28.738 -0.225 0.000 1.306 156 Q HN 0.721 nan 8.270 nan 0.000 0.447 157 c N 1.684 119.949 118.600 -0.558 0.000 2.667 157 c HA 0.819 5.389 4.570 0.000 0.000 0.323 157 c C -0.742 172.942 174.090 -0.676 0.000 1.214 157 c CA -0.584 55.340 56.329 -0.674 0.000 1.721 157 c CB 1.618 43.563 42.510 -0.943 0.000 2.275 157 c HN 0.786 nan 8.230 nan 0.000 0.491 158 L N 2.419 123.451 121.223 -0.318 0.000 2.543 158 L HA 0.485 4.825 4.340 0.000 0.000 0.265 158 L C -1.600 175.318 176.870 0.080 0.000 0.945 158 L CA 0.138 54.949 54.840 -0.048 0.000 0.869 158 L CB 1.717 43.785 42.059 0.015 0.000 1.294 158 L HN 0.611 nan 8.230 nan 0.000 0.405 159 D N 4.897 125.428 120.400 0.219 0.000 2.274 159 D HA 0.716 5.356 4.640 0.000 0.000 0.239 159 D C -0.578 175.830 176.300 0.181 0.000 1.104 159 D CA 0.153 54.261 54.000 0.179 0.000 0.840 159 D CB 1.974 42.899 40.800 0.208 0.000 1.100 159 D HN 0.740 nan 8.370 nan 0.000 0.477 160 A N 3.661 126.496 122.820 0.024 0.000 2.594 160 A HA 0.684 5.004 4.320 0.000 0.000 0.295 160 A C -2.921 174.525 177.584 -0.230 0.000 1.071 160 A CA -1.265 50.670 52.037 -0.170 0.000 0.685 160 A CB 2.496 21.318 19.000 -0.297 0.000 1.285 160 A HN 0.254 nan 8.150 nan 0.000 0.405 161 P HA 0.509 nan 4.420 nan 0.000 0.287 161 P C -0.768 176.391 177.300 -0.236 0.000 1.270 161 P CA -0.456 62.513 63.100 -0.219 0.000 0.844 161 P CB 0.962 32.559 31.700 -0.173 0.000 1.068 162 L N 2.226 123.347 121.223 -0.170 0.000 2.410 162 L HA 0.228 4.568 4.340 0.000 0.000 0.273 162 L C 0.776 177.573 176.870 -0.123 0.000 1.152 162 L CA -0.354 54.394 54.840 -0.153 0.000 0.855 162 L CB -0.160 41.830 42.059 -0.115 0.000 1.129 162 L HN 0.241 nan 8.230 nan 0.000 0.463 163 L N 4.678 125.834 121.223 -0.111 0.000 2.379 163 L HA 0.432 4.772 4.340 0.000 0.000 0.269 163 L C -2.034 174.808 176.870 -0.047 0.000 1.084 163 L CA -2.007 52.786 54.840 -0.078 0.000 0.802 163 L CB 0.872 42.889 42.059 -0.070 0.000 1.175 163 L HN 0.365 nan 8.230 nan 0.000 0.448 164 P HA 0.027 nan 4.420 nan 0.000 0.268 164 P C -0.149 177.145 177.300 -0.010 0.000 1.205 164 P CA -0.260 62.829 63.100 -0.019 0.000 0.771 164 P CB 0.674 32.366 31.700 -0.012 0.000 0.858 165 Q N 3.064 122.860 119.800 -0.006 0.000 2.181 165 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 165 Q C 1.945 177.953 176.000 0.015 0.000 0.980 165 Q CA 2.282 58.088 55.803 0.004 0.000 0.862 165 Q CB -1.022 27.718 28.738 0.004 0.000 0.905 165 Q HN 0.572 nan 8.270 nan 0.000 0.429 166 A N -0.024 122.803 122.820 0.012 0.000 1.968 166 A HA -0.137 4.183 4.320 0.000 0.000 0.217 166 A C 1.591 179.188 177.584 0.021 0.000 1.169 166 A CA 1.585 53.632 52.037 0.017 0.000 0.638 166 A CB -0.334 18.673 19.000 0.012 0.000 0.812 166 A HN 0.329 nan 8.150 nan 0.000 0.446 167 D N -1.024 119.385 120.400 0.015 0.000 2.183 167 D HA -0.080 4.560 4.640 0.000 0.000 0.203 167 D C 1.878 178.196 176.300 0.030 0.000 0.969 167 D CA 0.962 54.971 54.000 0.015 0.000 0.842 167 D CB -0.571 40.232 40.800 0.005 0.000 0.957 167 D HN 0.428 nan 8.370 nan 0.000 0.484 168 c N 1.038 119.661 118.600 0.038 0.000 2.462 168 c HA -0.073 4.497 4.570 0.000 0.000 0.278 168 c C 2.461 176.624 174.090 0.121 0.000 1.253 168 c CA 0.765 57.137 56.329 0.073 0.000 1.713 168 c CB -0.766 41.762 42.510 0.030 0.000 2.049 168 c HN 0.315 nan 8.230 nan 0.000 0.477 169 E N 0.550 120.801 120.200 0.084 0.000 2.118 169 E HA -0.163 4.187 4.350 0.000 0.000 0.195 169 E C 2.242 178.898 176.600 0.094 0.000 0.992 169 E CA 1.363 57.821 56.400 0.097 0.000 0.804 169 E CB -0.246 29.493 29.700 0.065 0.000 0.741 169 E HN 0.747 nan 8.360 nan 0.000 0.458 170 A N 0.573 123.429 122.820 0.059 0.000 2.014 170 A HA -0.070 4.250 4.320 0.000 0.000 0.218 170 A C 2.228 179.817 177.584 0.008 0.000 1.163 170 A CA 1.022 53.080 52.037 0.035 0.000 0.652 170 A CB -0.050 18.962 19.000 0.020 0.000 0.808 170 A HN 0.063 nan 8.150 nan 0.000 0.449 171 S N -1.855 113.839 115.700 -0.010 0.000 2.425 171 S HA 0.071 4.541 4.470 0.000 0.000 0.225 171 S C -0.209 174.182 174.600 -0.348 0.000 1.024 171 S CA 0.562 58.650 58.200 -0.186 0.000 0.951 171 S CB -0.198 62.865 63.200 -0.228 0.000 0.796 171 S HN 0.609 nan 8.310 nan 0.000 0.498 172 Y N 1.078 121.382 120.300 0.007 0.000 2.748 172 Y HA 0.382 4.932 4.550 0.000 0.000 0.359 172 Y C -2.888 173.074 175.900 0.103 0.000 1.030 172 Y CA -2.889 55.248 58.100 0.060 0.000 1.169 172 Y CB 0.329 38.789 38.460 0.000 0.000 1.127 172 Y HN 0.014 nan 8.280 nan 0.000 0.644 173 P HA 0.019 nan 4.420 nan 0.000 0.260 173 P C 1.035 178.427 177.300 0.153 0.000 1.185 173 P CA 1.479 64.665 63.100 0.145 0.000 0.763 173 P CB 0.614 32.377 31.700 0.105 0.000 0.776 174 G N 3.109 111.982 108.800 0.120 0.000 2.180 174 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 174 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 174 G C 0.950 175.919 174.900 0.116 0.000 0.989 174 G CA 0.217 45.377 45.100 0.099 0.000 0.692 174 G HN 0.522 nan 8.290 nan 0.000 0.526 175 K N -0.723 119.782 120.400 0.174 0.000 2.380 175 K HA 0.305 4.625 4.320 0.000 0.000 0.198 175 K C 0.888 177.608 176.600 0.199 0.000 1.070 175 K CA -0.028 56.375 56.287 0.192 0.000 1.040 175 K CB 0.945 33.640 32.500 0.325 0.000 0.903 175 K HN 0.385 nan 8.250 nan 0.000 0.549 176 I N 3.341 124.012 120.570 0.168 0.000 2.342 176 I HA 0.074 4.245 4.170 0.000 0.000 0.291 176 I C 1.005 177.174 176.117 0.087 0.000 1.010 176 I CA -0.074 61.303 61.300 0.127 0.000 1.308 176 I CB 0.856 38.907 38.000 0.085 0.000 1.400 176 I HN 0.029 nan 8.210 nan 0.000 0.488 177 T N 0.414 115.018 114.554 0.084 0.000 2.910 177 T HA 0.396 4.746 4.350 0.000 0.000 0.279 177 T C 0.948 175.672 174.700 0.040 0.000 0.989 177 T CA 0.030 62.162 62.100 0.053 0.000 0.968 177 T CB 1.141 70.038 68.868 0.048 0.000 1.135 177 T HN 0.601 nan 8.240 nan 0.000 0.562 178 D N -0.015 120.396 120.400 0.018 0.000 2.371 178 D HA -0.015 4.625 4.640 0.000 0.000 0.221 178 D C 1.385 177.685 176.300 -0.000 0.000 0.986 178 D CA 0.346 54.347 54.000 0.001 0.000 0.899 178 D CB -0.544 40.245 40.800 -0.018 0.000 0.902 178 D HN 0.568 nan 8.370 nan 0.000 0.530 179 N N -0.856 117.860 118.700 0.027 0.000 2.230 179 N HA 0.212 4.952 4.740 0.000 0.000 0.202 179 N C -0.138 175.445 175.510 0.122 0.000 1.119 179 N CA 0.147 53.239 53.050 0.069 0.000 0.851 179 N CB 0.782 39.338 38.487 0.114 0.000 0.990 179 N HN 0.501 nan 8.380 nan 0.000 0.497 180 M N 0.047 119.698 119.600 0.085 0.000 2.602 180 M HA 0.468 4.948 4.480 0.000 0.000 0.312 180 M C -0.818 175.503 176.300 0.035 0.000 1.181 180 M CA -0.843 54.503 55.300 0.076 0.000 0.910 180 M CB 3.357 36.005 32.600 0.080 0.000 1.723 180 M HN -0.332 nan 8.290 nan 0.000 0.459 181 V N 0.673 120.603 119.914 0.026 0.000 2.971 181 V HA 0.548 4.668 4.120 0.000 0.000 0.309 181 V C -1.604 174.496 176.094 0.010 0.000 1.130 181 V CA -0.515 61.789 62.300 0.007 0.000 0.964 181 V CB 2.329 34.154 31.823 0.004 0.000 1.029 181 V HN 1.046 nan 8.190 nan 0.000 0.427 182 c N 4.579 123.168 118.600 -0.018 0.000 2.341 182 c HA 0.762 5.332 4.570 0.000 0.000 0.338 182 c C -0.103 173.963 174.090 -0.039 0.000 1.257 182 c CA -0.531 55.795 56.329 -0.004 0.000 1.883 182 c CB 0.935 43.435 42.510 -0.017 0.000 2.334 182 c HN 0.655 nan 8.230 nan 0.000 0.524 183 V N 4.648 124.547 119.914 -0.025 0.000 2.385 183 V HA 0.340 4.460 4.120 0.000 0.000 0.277 183 V C -0.757 175.238 176.094 -0.165 0.000 1.012 183 V CA -0.289 61.877 62.300 -0.223 0.000 0.832 183 V CB 0.149 31.623 31.823 -0.582 0.000 1.028 183 V HN 0.688 nan 8.190 nan 0.000 0.436 184 F N 3.756 123.721 119.950 0.024 0.000 2.420 184 F HA 0.443 4.970 4.527 0.000 0.000 0.352 184 F C 1.242 177.050 175.800 0.015 0.000 1.108 184 F CA -0.909 57.101 58.000 0.016 0.000 1.162 184 F CB 0.878 39.888 39.000 0.016 0.000 1.118 184 F HN 0.280 nan 8.300 nan 0.000 0.510 185 L N 1.867 123.177 121.223 0.145 0.000 2.642 185 L HA -0.080 4.261 4.340 0.000 0.000 0.236 185 L C 1.085 178.007 176.870 0.087 0.000 1.169 185 L CA 1.099 55.989 54.840 0.084 0.000 0.851 185 L CB -0.691 41.396 42.059 0.047 0.000 0.968 185 L HN 0.685 nan 8.230 nan 0.000 0.453 186 E N 0.172 120.449 120.200 0.129 0.000 2.476 186 E HA 0.257 4.607 4.350 0.000 0.000 0.196 186 E C 0.766 177.408 176.600 0.072 0.000 1.029 186 E CA 0.157 56.604 56.400 0.079 0.000 0.896 186 E CB 0.476 30.211 29.700 0.058 0.000 1.012 186 E HN 0.323 nan 8.360 nan 0.000 0.475 187 G N 3.150 112.019 108.800 0.116 0.000 3.177 187 G HA2 -0.325 3.635 3.960 0.000 0.000 0.682 187 G HA3 -0.325 3.635 3.960 0.000 0.000 0.682 187 G C -0.513 174.427 174.900 0.067 0.000 1.002 187 G CA -0.041 45.122 45.100 0.105 0.000 0.910 187 G HN 0.226 nan 8.290 nan 0.000 0.538 188 K N 0.783 121.228 120.400 0.076 0.000 6.310 188 K HA -0.093 4.227 4.320 0.000 0.000 0.657 188 K C -0.216 176.540 176.600 0.261 0.000 2.391 188 K CA 1.624 58.009 56.287 0.164 0.000 1.744 188 K CB -0.030 32.577 32.500 0.179 0.000 1.874 188 K HN 0.955 nan 8.250 nan 0.000 0.277 189 D N -0.298 120.210 120.400 0.180 0.000 2.694 189 D HA 0.211 4.851 4.640 0.000 0.000 0.260 189 D C -1.149 175.229 176.300 0.130 0.000 1.250 189 D CA -0.158 53.941 54.000 0.166 0.000 0.763 189 D CB 1.509 42.392 40.800 0.138 0.000 1.311 189 D HN 0.372 nan 8.370 nan 0.000 0.420 190 S N -0.328 115.456 115.700 0.139 0.000 2.632 190 S HA 0.763 5.233 4.470 0.000 0.000 0.271 190 S C 0.069 174.718 174.600 0.081 0.000 1.260 190 S CA -0.458 57.809 58.200 0.112 0.000 1.010 190 S CB 1.568 64.857 63.200 0.148 0.000 0.965 190 S HN 0.606 nan 8.310 nan 0.000 0.534 191 c N 0.426 119.077 118.600 0.085 0.000 3.295 191 c HA 0.566 5.136 4.570 0.000 0.000 0.370 191 c C -0.926 173.231 174.090 0.112 0.000 1.974 191 c CA -0.486 55.897 56.329 0.091 0.000 1.282 191 c CB 1.155 43.719 42.510 0.089 0.000 2.380 191 c HN 1.005 nan 8.230 nan 0.000 0.443 192 Q N 0.418 120.290 119.800 0.120 0.000 2.263 192 Q HA 0.419 4.759 4.340 0.000 0.000 0.289 192 Q C 0.835 176.937 176.000 0.171 0.000 1.061 192 Q CA 1.981 57.870 55.803 0.143 0.000 0.927 192 Q CB 0.247 29.063 28.738 0.130 0.000 1.154 192 Q HN 1.302 nan 8.270 nan 0.000 0.378 193 G N 2.624 111.541 108.800 0.196 0.000 2.218 193 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 193 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 193 G C 0.457 175.530 174.900 0.288 0.000 0.994 193 G CA 0.122 45.378 45.100 0.259 0.000 0.637 193 G HN 0.619 nan 8.290 nan 0.000 0.505 194 D N 0.956 121.476 120.400 0.200 0.000 2.355 194 D HA 0.383 5.023 4.640 0.000 0.000 0.206 194 D C 1.827 178.201 176.300 0.124 0.000 1.010 194 D CA 0.829 54.930 54.000 0.168 0.000 0.875 194 D CB 0.025 40.901 40.800 0.127 0.000 0.966 194 D HN 0.835 nan 8.370 nan 0.000 0.512 195 A N 0.290 123.183 122.820 0.121 0.000 2.609 195 A HA 0.303 4.623 4.320 0.000 0.000 0.232 195 A C 1.634 179.211 177.584 -0.011 0.000 1.041 195 A CA 1.251 53.342 52.037 0.090 0.000 0.753 195 A CB -0.176 18.943 19.000 0.198 0.000 0.966 195 A HN 0.427 nan 8.150 nan 0.000 0.510 196 G N 1.337 110.120 108.800 -0.028 0.000 2.225 196 G HA2 -0.014 3.946 3.960 0.000 0.000 0.254 196 G HA3 -0.014 3.946 3.960 0.000 0.000 0.254 196 G C 1.124 176.042 174.900 0.030 0.000 0.988 196 G CA 0.656 45.730 45.100 -0.043 0.000 0.625 196 G HN 2.143 nan 8.290 nan 0.000 0.527 197 G N 0.862 109.705 108.800 0.071 0.000 2.667 197 G HA2 0.543 4.503 3.960 0.000 0.000 0.250 197 G HA3 0.543 4.503 3.960 0.000 0.000 0.250 197 G C -1.847 173.126 174.900 0.122 0.000 1.212 197 G CA -0.024 45.137 45.100 0.101 0.000 0.874 197 G HN 0.396 nan 8.290 nan 0.000 0.561 198 P HA 0.393 nan 4.420 nan 0.000 0.284 198 P C -0.848 176.506 177.300 0.091 0.000 1.258 198 P CA -0.599 62.583 63.100 0.136 0.000 0.824 198 P CB 2.007 33.853 31.700 0.243 0.000 1.038 199 V N 2.897 122.826 119.914 0.024 0.000 2.357 199 V HA 0.201 4.321 4.120 0.000 0.000 0.281 199 V C 0.067 176.120 176.094 -0.068 0.000 1.015 199 V CA -0.659 61.598 62.300 -0.073 0.000 0.827 199 V CB 1.703 33.393 31.823 -0.222 0.000 1.018 199 V HN 0.254 nan 8.190 nan 0.000 0.432 200 V N 4.088 123.975 119.914 -0.045 0.000 2.370 200 V HA 0.423 4.543 4.120 0.000 0.000 0.283 200 V C -0.114 175.944 176.094 -0.060 0.000 1.023 200 V CA -0.275 61.980 62.300 -0.076 0.000 0.857 200 V CB 1.546 33.307 31.823 -0.103 0.000 0.985 200 V HN 0.974 nan 8.190 nan 0.000 0.443 201 c N 4.971 123.529 118.600 -0.070 0.000 2.340 201 c HA 0.495 5.065 4.570 0.000 0.000 0.323 201 c C 0.605 174.665 174.090 -0.049 0.000 1.260 201 c CA -1.206 55.089 56.329 -0.056 0.000 1.464 201 c CB 0.284 42.755 42.510 -0.065 0.000 2.156 201 c HN 0.953 nan 8.230 nan 0.000 0.476 202 N N 1.792 120.471 118.700 -0.034 0.000 2.740 202 N HA -0.191 4.549 4.740 0.000 0.000 0.248 202 N C 1.054 176.541 175.510 -0.038 0.000 1.062 202 N CA 1.664 54.697 53.050 -0.028 0.000 0.704 202 N CB -1.164 37.306 38.487 -0.027 0.000 0.968 202 N HN 1.659 nan 8.380 nan 0.000 0.547 203 G N -1.111 107.660 108.800 -0.047 0.000 2.155 203 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 203 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 203 G C 0.039 174.874 174.900 -0.107 0.000 0.983 203 G CA 1.178 46.235 45.100 -0.072 0.000 0.676 203 G HN 0.634 nan 8.290 nan 0.000 0.528 210 Q N 2.582 122.356 119.800 -0.043 0.000 2.280 210 Q HA 0.517 4.857 4.340 0.000 0.000 0.228 210 Q C 0.482 176.479 176.000 -0.005 0.000 0.857 210 Q CA 0.661 56.450 55.803 -0.023 0.000 0.939 210 Q CB 2.258 30.967 28.738 -0.049 0.000 1.114 210 Q HN 0.757 nan 8.270 nan 0.000 0.514 211 G N 0.383 109.179 108.800 -0.007 0.000 2.692 211 G HA2 0.673 4.633 3.960 0.000 0.000 0.291 211 G HA3 0.673 4.633 3.960 0.000 0.000 0.291 211 G C -1.483 173.480 174.900 0.104 0.000 1.423 211 G CA -0.531 44.595 45.100 0.044 0.000 0.843 211 G HN 0.017 nan 8.290 nan 0.000 0.486 212 I N 0.744 121.426 120.570 0.186 0.000 2.499 212 I HA 0.256 4.426 4.170 0.000 0.000 0.288 212 I C 0.023 176.292 176.117 0.253 0.000 1.048 212 I CA -1.058 60.343 61.300 0.169 0.000 1.062 212 I CB 2.399 40.442 38.000 0.073 0.000 1.238 212 I HN 0.182 nan 8.210 nan 0.000 0.426 213 V N 5.237 125.298 119.914 0.244 0.000 2.557 213 V HA -0.023 4.097 4.120 0.000 0.000 0.301 213 V C 0.742 176.825 176.094 -0.019 0.000 1.026 213 V CA 0.898 63.223 62.300 0.041 0.000 1.137 213 V CB 0.871 32.752 31.823 0.096 0.000 0.917 213 V HN 0.967 nan 8.190 nan 0.000 0.484 214 S N 4.667 120.271 115.700 -0.160 0.000 3.393 214 S HA 0.403 4.873 4.470 0.000 0.000 0.209 214 S C -0.168 174.553 174.600 0.201 0.000 0.897 214 S CA 0.016 58.304 58.200 0.147 0.000 0.825 214 S CB 0.563 63.883 63.200 0.200 0.000 0.898 214 S HN 0.877 nan 8.310 nan 0.000 0.615 215 W N 0.248 121.423 121.300 -0.207 0.000 2.940 215 W HA 0.660 5.320 4.660 0.000 0.000 0.394 215 W C -0.476 175.905 176.519 -0.230 0.000 1.155 215 W CA -0.403 56.833 57.345 -0.182 0.000 1.165 215 W CB 0.343 29.711 29.460 -0.153 0.000 1.492 215 W HN 0.691 nan 8.180 nan 0.000 0.593 216 G N -0.294 108.567 108.800 0.103 0.000 2.328 216 G HA2 0.449 4.409 3.960 0.000 0.000 0.295 216 G HA3 0.449 4.409 3.960 0.000 0.000 0.295 216 G C -2.501 172.657 174.900 0.430 0.000 1.413 216 G CA -0.903 44.145 45.100 -0.086 0.000 0.817 216 G HN 0.451 nan 8.290 nan 0.000 0.546 220 c N 0.967 119.635 118.600 0.113 0.000 3.290 220 c HA 0.790 5.360 4.570 0.000 0.000 0.206 220 c C -0.356 173.789 174.090 0.091 0.000 1.639 220 c CA -0.373 56.015 56.329 0.099 0.000 1.408 220 c CB -2.223 40.340 42.510 0.089 0.000 2.197 220 c HN 0.588 nan 8.230 nan 0.000 0.508 221 L N 0.925 122.197 121.223 0.082 0.000 4.430 221 L HA 0.167 4.507 4.340 0.000 0.000 0.247 221 L C -2.875 174.027 176.870 0.053 0.000 1.038 221 L CA -0.754 54.125 54.840 0.066 0.000 1.028 221 L CB 1.846 43.950 42.059 0.076 0.000 1.733 221 L HN 0.023 nan 8.230 nan 0.000 0.444 222 P HA 0.118 nan 4.420 nan 0.000 0.265 222 P C 0.127 177.431 177.300 0.008 0.000 1.193 222 P CA 0.567 63.687 63.100 0.033 0.000 0.765 222 P CB 0.513 32.229 31.700 0.026 0.000 0.823 223 D N 1.378 121.777 120.400 -0.002 0.000 3.028 223 D HA -0.163 4.477 4.640 0.000 0.000 0.207 223 D C -0.546 175.670 176.300 -0.141 0.000 1.100 223 D CA 1.080 55.050 54.000 -0.049 0.000 0.995 223 D CB -1.780 38.993 40.800 -0.046 0.000 1.108 223 D HN 0.361 nan 8.370 nan 0.000 0.421 224 N N 0.502 119.141 118.700 -0.102 0.000 2.726 224 N HA 0.232 4.972 4.740 0.000 0.000 0.253 224 N C -2.772 172.748 175.510 0.017 0.000 1.530 224 N CA -0.751 52.184 53.050 -0.192 0.000 0.772 224 N CB 1.895 40.316 38.487 -0.111 0.000 1.220 224 N HN 0.214 nan 8.380 nan 0.000 0.508 225 P HA 0.163 nan 4.420 nan 0.000 0.276 225 P C 0.577 177.921 177.300 0.073 0.000 1.244 225 P CA -0.049 63.108 63.100 0.094 0.000 0.801 225 P CB 1.069 32.808 31.700 0.065 0.000 1.006 226 G N 0.724 109.548 108.800 0.039 0.000 2.414 226 G HA2 0.314 4.274 3.960 0.000 0.000 0.236 226 G HA3 0.314 4.274 3.960 0.000 0.000 0.236 226 G C -0.330 174.382 174.900 -0.313 0.000 1.293 226 G CA -0.273 44.725 45.100 -0.169 0.000 0.869 226 G HN 0.351 nan 8.290 nan 0.000 0.556 227 V N 2.366 121.778 119.914 -0.835 0.000 2.472 227 V HA 0.503 4.623 4.120 0.000 0.000 0.290 227 V C -0.732 174.919 176.094 -0.739 0.000 1.037 227 V CA -0.516 61.274 62.300 -0.851 0.000 0.908 227 V CB 1.029 31.814 31.823 -1.731 0.000 0.985 227 V HN 0.625 nan 8.190 nan 0.000 0.454 228 Y N 0.439 120.579 120.300 -0.267 0.000 2.576 228 Y HA 0.486 5.036 4.550 0.000 0.000 0.346 228 Y C 0.646 176.526 175.900 -0.034 0.000 1.018 228 Y CA -1.015 57.018 58.100 -0.112 0.000 1.050 228 Y CB 1.736 40.147 38.460 -0.082 0.000 1.280 228 Y HN 0.511 nan 8.280 nan 0.000 0.474 229 T N 1.893 116.545 114.554 0.164 0.000 2.814 229 T HA 0.112 4.462 4.350 0.000 0.000 0.297 229 T C -0.039 174.756 174.700 0.159 0.000 0.956 229 T CA -0.546 61.636 62.100 0.136 0.000 1.123 229 T CB 0.074 68.972 68.868 0.050 0.000 0.902 229 T HN 0.349 nan 8.240 nan 0.000 0.528 230 K N 3.686 124.199 120.400 0.187 0.000 2.228 230 K HA 0.196 4.516 4.320 0.000 0.000 0.284 230 K C 1.022 177.777 176.600 0.258 0.000 1.088 230 K CA -0.263 56.120 56.287 0.159 0.000 0.941 230 K CB -0.159 32.400 32.500 0.098 0.000 1.158 230 K HN 0.382 nan 8.250 nan 0.000 0.438 231 V N 3.489 123.528 119.914 0.208 0.000 2.594 231 V HA -0.319 3.801 4.120 0.000 0.000 0.253 231 V C 2.167 178.397 176.094 0.227 0.000 1.069 231 V CA 1.727 64.186 62.300 0.264 0.000 1.082 231 V CB -0.921 30.985 31.823 0.137 0.000 0.680 231 V HN 1.016 nan 8.190 nan 0.000 0.469 232 c N 0.066 118.732 118.600 0.110 0.000 2.419 232 c HA -0.072 4.498 4.570 0.000 0.000 0.283 232 c C 2.181 176.277 174.090 0.010 0.000 1.373 232 c CA 0.536 56.896 56.329 0.052 0.000 1.781 232 c CB -1.627 40.891 42.510 0.014 0.000 1.886 232 c HN 0.554 nan 8.230 nan 0.000 0.520 233 N N -0.059 118.607 118.700 -0.056 0.000 2.467 233 N HA 0.076 4.817 4.740 0.000 0.000 0.184 233 N C 0.534 175.760 175.510 -0.474 0.000 1.106 233 N CA 0.815 53.682 53.050 -0.305 0.000 0.892 233 N CB -0.297 37.887 38.487 -0.505 0.000 0.969 233 N HN 0.792 nan 8.380 nan 0.000 0.454 234 Y N -1.632 118.723 120.300 0.091 0.000 2.588 234 Y HA 0.254 4.804 4.550 0.000 0.000 0.247 234 Y C 1.751 177.782 175.900 0.218 0.000 1.157 234 Y CA -0.280 57.938 58.100 0.198 0.000 1.215 234 Y CB 0.205 38.813 38.460 0.246 0.000 1.245 234 Y HN -0.218 nan 8.280 nan 0.000 0.534 235 V N 0.403 120.447 119.914 0.217 0.000 2.282 235 V HA -0.338 3.782 4.120 0.000 0.000 0.249 235 V C 1.778 177.931 176.094 0.098 0.000 1.057 235 V CA 2.399 64.777 62.300 0.130 0.000 1.032 235 V CB -0.244 31.616 31.823 0.062 0.000 0.645 235 V HN 0.422 nan 8.190 nan 0.000 0.447 236 D N -1.568 118.896 120.400 0.107 0.000 2.117 236 D HA -0.199 4.441 4.640 0.000 0.000 0.198 236 D C 1.772 178.135 176.300 0.104 0.000 0.982 236 D CA 1.457 55.502 54.000 0.074 0.000 0.828 236 D CB -0.238 40.604 40.800 0.070 0.000 0.967 236 D HN 0.687 nan 8.370 nan 0.000 0.464 237 W N 1.997 123.329 121.300 0.053 0.000 2.358 237 W HA -0.111 4.549 4.660 0.000 0.000 0.303 237 W C 2.065 178.589 176.519 0.009 0.000 1.208 237 W CA 1.031 58.415 57.345 0.065 0.000 1.274 237 W CB -0.495 29.085 29.460 0.200 0.000 1.138 237 W HN -0.152 nan 8.180 nan 0.000 0.515 238 I N 0.564 121.106 120.570 -0.048 0.000 2.179 238 I HA -0.379 3.791 4.170 0.000 0.000 0.242 238 I C 2.563 178.416 176.117 -0.440 0.000 1.088 238 I CA 1.883 62.970 61.300 -0.355 0.000 1.357 238 I CB -0.739 37.225 38.000 -0.059 0.000 1.051 238 I HN 0.107 nan 8.210 nan 0.000 0.409 239 Q N 0.264 119.911 119.800 -0.255 0.000 2.119 239 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 239 Q C 1.792 177.624 176.000 -0.279 0.000 0.972 239 Q CA 1.407 57.059 55.803 -0.251 0.000 0.847 239 Q CB -0.109 28.546 28.738 -0.138 0.000 0.903 239 Q HN 0.470 nan 8.270 nan 0.000 0.433 240 D N 0.016 120.266 120.400 -0.249 0.000 2.097 240 D HA -0.118 4.522 4.640 0.000 0.000 0.195 240 D C 1.876 177.988 176.300 -0.313 0.000 0.989 240 D CA 1.546 55.416 54.000 -0.217 0.000 0.827 240 D CB -0.349 40.367 40.800 -0.140 0.000 0.966 240 D HN 0.162 nan 8.370 nan 0.000 0.456 241 T N 0.795 115.037 114.554 -0.521 0.000 2.746 241 T HA -0.061 4.289 4.350 0.000 0.000 0.267 241 T C 2.225 176.573 174.700 -0.586 0.000 1.039 241 T CA 0.527 62.279 62.100 -0.579 0.000 1.142 241 T CB -0.176 68.119 68.868 -0.954 0.000 0.866 241 T HN 0.134 nan 8.240 nan 0.000 0.444 242 I N 1.168 121.254 120.570 -0.807 0.000 2.252 242 I HA -0.149 4.021 4.170 0.000 0.000 0.245 242 I C 2.844 178.722 176.117 -0.399 0.000 1.102 242 I CA 1.031 61.713 61.300 -1.029 0.000 1.385 242 I CB -0.356 36.990 38.000 -1.090 0.000 1.064 242 I HN 0.192 nan 8.210 nan 0.000 0.414 243 A N 0.405 123.055 122.820 -0.284 0.000 1.972 243 A HA -0.085 4.235 4.320 0.000 0.000 0.219 243 A C 2.354 179.898 177.584 -0.067 0.000 1.169 243 A CA 1.689 53.647 52.037 -0.132 0.000 0.635 243 A CB -0.645 18.284 19.000 -0.120 0.000 0.810 243 A HN 0.429 nan 8.150 nan 0.000 0.446 244 A N -1.039 121.729 122.820 -0.088 0.000 2.208 244 A HA 0.175 4.495 4.320 0.000 0.000 0.209 244 A C 0.868 178.471 177.584 0.033 0.000 1.161 244 A CA 0.106 52.124 52.037 -0.031 0.000 0.782 244 A CB -0.134 18.835 19.000 -0.051 0.000 0.816 244 A HN 0.534 nan 8.150 nan 0.000 0.477 245 N N 0.000 118.758 118.700 0.097 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.191 53.050 0.234 0.000 0.885 245 N CB 0.000 38.726 38.487 0.399 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667