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 3l33_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.084 176.117 -0.055 0.000 1.063 16 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 16 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 17 V N 4.310 124.203 119.914 -0.036 0.000 2.439 17 V HA 0.689 4.805 4.120 -0.006 0.000 0.282 17 V C 1.186 177.270 176.094 -0.016 0.000 1.039 17 V CA 0.674 62.955 62.300 -0.032 0.000 0.913 17 V CB 1.329 33.133 31.823 -0.032 0.000 0.983 17 V HN 1.139 nan 8.190 nan 0.000 0.460 18 G N 3.555 112.345 108.800 -0.017 0.000 2.143 18 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.248 18 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.248 18 G C 0.469 175.374 174.900 0.010 0.000 0.991 18 G CA 0.199 45.290 45.100 -0.015 0.000 0.689 18 G HN 1.290 nan 8.290 nan 0.000 0.522 19 G N -0.797 108.005 108.800 0.004 0.000 2.606 19 G HA2 0.873 4.830 3.960 -0.006 0.000 0.262 19 G HA3 0.873 4.830 3.960 -0.006 0.000 0.262 19 G C -0.341 174.602 174.900 0.072 0.000 1.394 19 G CA -0.406 44.695 45.100 0.002 0.000 1.044 19 G HN 1.255 nan 8.290 nan 0.000 0.553 20 Y N -3.322 116.965 120.300 -0.022 0.000 2.609 20 Y HA 0.693 5.240 4.550 -0.005 0.000 0.342 20 Y C -0.103 175.782 175.900 -0.025 0.000 1.058 20 Y CA -1.409 56.681 58.100 -0.017 0.000 1.055 20 Y CB 0.619 39.074 38.460 -0.008 0.000 1.292 20 Y HN 0.400 nan 8.280 nan 0.000 0.476 21 T N 2.490 117.117 114.554 0.122 0.000 2.799 21 T HA 0.171 4.518 4.350 -0.006 0.000 0.296 21 T C -0.106 174.661 174.700 0.112 0.000 0.947 21 T CA -0.265 61.864 62.100 0.050 0.000 1.141 21 T CB -0.577 68.355 68.868 0.106 0.000 0.891 21 T HN 0.771 nan 8.240 nan 0.000 0.533 22 c N 4.147 122.729 118.600 -0.029 0.000 2.641 22 c HA 0.036 4.603 4.570 -0.006 0.000 0.412 22 c C 1.428 175.626 174.090 0.180 0.000 1.312 22 c CA -0.638 55.718 56.329 0.045 0.000 1.838 22 c CB -0.633 41.833 42.510 -0.074 0.000 2.682 22 c HN 0.728 nan 8.230 nan 0.000 0.627 23 E N 1.709 121.986 120.200 0.129 0.000 2.414 23 E HA -0.030 4.317 4.350 -0.006 0.000 0.263 23 E C 1.202 177.792 176.600 -0.015 0.000 1.000 23 E CA 0.194 56.629 56.400 0.058 0.000 0.914 23 E CB 0.588 30.315 29.700 0.045 0.000 0.948 23 E HN 0.849 nan 8.360 nan 0.000 0.444 24 E N 3.693 123.782 120.200 -0.185 0.000 2.119 24 E HA -0.339 4.008 4.350 -0.006 0.000 0.221 24 E C 0.826 177.332 176.600 -0.156 0.000 1.062 24 E CA 2.259 58.417 56.400 -0.402 0.000 0.894 24 E CB -0.317 29.197 29.700 -0.311 0.000 0.785 24 E HN 0.523 nan 8.360 nan 0.000 0.472 25 N N -0.118 118.537 118.700 -0.076 0.000 2.279 25 N HA 0.139 4.875 4.740 -0.006 0.000 0.226 25 N C 0.314 175.814 175.510 -0.017 0.000 1.126 25 N CA 0.225 53.255 53.050 -0.032 0.000 0.846 25 N CB 0.754 39.226 38.487 -0.025 0.000 1.050 25 N HN 0.080 nan 8.380 nan 0.000 0.502 26 S N -0.144 115.547 115.700 -0.015 0.000 2.458 26 S HA 0.184 4.651 4.470 -0.006 0.000 0.223 26 S C 0.272 174.840 174.600 -0.053 0.000 1.019 26 S CA 0.190 58.385 58.200 -0.009 0.000 0.937 26 S CB 0.157 63.367 63.200 0.016 0.000 0.788 26 S HN 0.197 nan 8.310 nan 0.000 0.511 27 L N 2.538 123.664 121.223 -0.162 0.000 2.599 27 L HA 0.356 4.693 4.340 -0.006 0.000 0.241 27 L C -1.874 174.691 176.870 -0.508 0.000 1.207 27 L CA -1.549 53.005 54.840 -0.478 0.000 0.987 27 L CB 0.913 42.630 42.059 -0.570 0.000 1.318 27 L HN -0.060 nan 8.230 nan 0.000 0.458 28 P HA -0.178 nan 4.420 nan 0.000 0.228 28 P C 0.776 178.041 177.300 -0.058 0.000 1.151 28 P CA 1.164 64.213 63.100 -0.086 0.000 0.770 28 P CB -0.060 31.659 31.700 0.033 0.000 0.786 29 Y N -1.543 118.791 120.300 0.056 0.000 2.462 29 Y HA 0.393 4.940 4.550 -0.006 0.000 0.261 29 Y C 1.148 177.092 175.900 0.073 0.000 1.146 29 Y CA -1.125 57.013 58.100 0.062 0.000 1.283 29 Y CB -1.277 37.215 38.460 0.054 0.000 1.090 29 Y HN -0.176 nan 8.280 nan 0.000 0.526 30 Q N 2.838 122.460 119.800 -0.297 0.000 2.311 30 Q HA 0.384 4.721 4.340 -0.006 0.000 0.272 30 Q C -0.336 175.738 176.000 0.124 0.000 1.012 30 Q CA -0.182 55.582 55.803 -0.065 0.000 0.891 30 Q CB 1.137 29.738 28.738 -0.228 0.000 1.201 30 Q HN 0.381 nan 8.270 nan 0.000 0.391 31 V N 1.095 121.130 119.914 0.202 0.000 3.113 31 V HA 0.936 5.053 4.120 -0.006 0.000 0.316 31 V C -0.858 175.410 176.094 0.291 0.000 1.125 31 V CA -0.242 62.187 62.300 0.215 0.000 1.026 31 V CB 2.091 33.998 31.823 0.140 0.000 1.080 31 V HN 0.882 nan 8.190 nan 0.000 0.444 32 S N 2.931 118.731 115.700 0.165 0.000 2.521 32 S HA 0.730 5.196 4.470 -0.006 0.000 0.295 32 S C -0.843 173.760 174.600 0.005 0.000 1.098 32 S CA -0.821 57.467 58.200 0.147 0.000 0.999 32 S CB 1.259 64.338 63.200 -0.202 0.000 1.034 32 S HN 0.938 nan 8.310 nan 0.000 0.483 33 L N 4.010 125.136 121.223 -0.162 0.000 2.312 33 L HA 0.595 4.932 4.340 -0.006 0.000 0.281 33 L C 0.614 177.299 176.870 -0.309 0.000 1.070 33 L CA -0.707 53.929 54.840 -0.340 0.000 0.805 33 L CB 0.999 42.658 42.059 -0.667 0.000 1.174 33 L HN 0.767 nan 8.230 nan 0.000 0.434 38 G N 1.609 110.359 108.800 -0.083 0.000 2.421 38 G HA2 0.287 4.244 3.960 -0.006 0.000 0.217 38 G HA3 0.287 4.244 3.960 -0.006 0.000 0.217 38 G C 0.445 175.311 174.900 -0.056 0.000 1.143 38 G CA 1.401 46.457 45.100 -0.073 0.000 0.784 38 G HN 1.024 nan 8.290 nan 0.000 0.541 39 S N -2.079 113.609 115.700 -0.020 0.000 2.752 39 S HA 0.421 4.888 4.470 -0.006 0.000 0.284 39 S C -1.087 173.573 174.600 0.101 0.000 1.189 39 S CA -0.879 57.323 58.200 0.002 0.000 0.835 39 S CB 1.518 64.706 63.200 -0.021 0.000 1.192 39 S HN 0.270 nan 8.310 nan 0.000 0.506 40 H N 0.777 119.815 119.070 -0.053 0.000 2.929 40 H HA 0.412 4.965 4.556 -0.006 0.000 0.317 40 H C 0.201 175.557 175.328 0.046 0.000 1.031 40 H CA 0.235 56.233 56.048 -0.085 0.000 1.466 40 H CB 0.072 29.696 29.762 -0.230 0.000 1.482 40 H HN 0.634 nan 8.280 nan 0.000 0.561 41 F N 0.939 120.563 119.950 -0.543 0.000 2.880 41 F HA 0.434 4.959 4.527 -0.004 0.000 0.346 41 F C -0.530 175.041 175.800 -0.381 0.000 1.054 41 F CA -0.653 57.119 58.000 -0.381 0.000 1.151 41 F CB 0.055 38.933 39.000 -0.203 0.000 1.066 41 F HN 0.455 nan 8.300 nan 0.000 0.566 42 c N 0.621 118.529 118.600 -1.154 0.000 3.311 42 c HA 0.776 5.343 4.570 -0.006 0.000 0.325 42 c C 0.630 174.477 174.090 -0.405 0.000 1.352 42 c CA -0.482 55.433 56.329 -0.690 0.000 1.308 42 c CB 1.173 43.239 42.510 -0.741 0.000 1.619 42 c HN 0.692 nan 8.230 nan 0.000 0.469 43 G N -0.066 108.688 108.800 -0.078 0.000 2.613 43 G HA2 0.846 4.802 3.960 -0.006 0.000 0.303 43 G HA3 0.846 4.802 3.960 -0.006 0.000 0.303 43 G C -0.281 174.641 174.900 0.036 0.000 1.312 43 G CA 0.154 45.324 45.100 0.117 0.000 1.036 43 G HN 1.458 nan 8.290 nan 0.000 0.513 44 G N -2.020 106.844 108.800 0.107 0.000 2.495 44 G HA2 0.515 4.472 3.960 -0.006 0.000 0.294 44 G HA3 0.515 4.472 3.960 -0.006 0.000 0.294 44 G C -1.475 173.517 174.900 0.154 0.000 1.397 44 G CA -0.267 44.891 45.100 0.097 0.000 0.790 44 G HN 0.900 nan 8.290 nan 0.000 0.486 45 S N -0.578 115.219 115.700 0.161 0.000 2.594 45 S HA 0.480 4.946 4.470 -0.006 0.000 0.296 45 S C -0.809 173.903 174.600 0.187 0.000 1.124 45 S CA -0.476 57.853 58.200 0.215 0.000 1.011 45 S CB 1.653 64.964 63.200 0.184 0.000 1.016 45 S HN 0.765 nan 8.310 nan 0.000 0.485 46 L N 5.213 126.563 121.223 0.212 0.000 2.369 46 L HA 0.412 4.748 4.340 -0.006 0.000 0.279 46 L C 0.579 177.544 176.870 0.157 0.000 1.108 46 L CA 0.360 55.306 54.840 0.176 0.000 0.852 46 L CB -0.016 42.143 42.059 0.167 0.000 1.169 46 L HN 0.817 nan 8.230 nan 0.000 0.452 47 I N 0.918 121.576 120.570 0.147 0.000 4.139 47 I HA 0.364 4.530 4.170 -0.006 0.000 0.320 47 I C 0.565 176.749 176.117 0.111 0.000 1.290 47 I CA 0.205 61.571 61.300 0.109 0.000 1.253 47 I CB 0.154 38.209 38.000 0.093 0.000 1.122 47 I HN 0.580 nan 8.210 nan 0.000 0.421 48 S N 0.527 116.322 115.700 0.159 0.000 2.685 48 S HA 0.303 4.770 4.470 -0.006 0.000 0.282 48 S C 0.501 175.193 174.600 0.153 0.000 1.159 48 S CA -0.133 58.159 58.200 0.153 0.000 0.833 48 S CB 1.387 64.696 63.200 0.182 0.000 1.151 48 S HN 0.389 nan 8.310 nan 0.000 0.485 49 E N -0.423 119.849 120.200 0.121 0.000 2.472 49 E HA -0.078 4.268 4.350 -0.006 0.000 0.200 49 E C 1.278 177.915 176.600 0.061 0.000 1.046 49 E CA 0.917 57.367 56.400 0.083 0.000 0.871 49 E CB -0.165 29.572 29.700 0.061 0.000 0.806 49 E HN 0.676 nan 8.360 nan 0.000 0.533 50 Q N -0.813 119.045 119.800 0.097 0.000 2.164 50 Q HA 0.187 4.523 4.340 -0.006 0.000 0.226 50 Q C -1.213 174.647 176.000 -0.233 0.000 0.813 50 Q CA -0.251 55.512 55.803 -0.066 0.000 0.978 50 Q CB 0.640 29.327 28.738 -0.086 0.000 1.149 50 Q HN 0.222 nan 8.270 nan 0.000 0.489 51 W N -0.343 120.966 121.300 0.015 0.000 2.998 51 W HA 0.581 5.239 4.660 -0.004 0.000 0.335 51 W C -1.058 175.479 176.519 0.031 0.000 1.110 51 W CA -0.672 56.681 57.345 0.013 0.000 1.230 51 W CB 1.475 30.931 29.460 -0.007 0.000 1.405 51 W HN -0.354 nan 8.180 nan 0.000 0.493 52 V N 3.329 123.403 119.914 0.266 0.000 2.628 52 V HA 0.576 4.692 4.120 -0.006 0.000 0.306 52 V C -0.535 175.679 176.094 0.200 0.000 1.045 52 V CA -1.121 61.292 62.300 0.188 0.000 0.905 52 V CB 1.882 33.775 31.823 0.116 0.000 0.997 52 V HN 0.289 nan 8.190 nan 0.000 0.436 53 V N 3.328 123.341 119.914 0.165 0.000 2.472 53 V HA 0.746 4.863 4.120 -0.006 0.000 0.290 53 V C 0.181 176.342 176.094 0.111 0.000 1.037 53 V CA 0.145 62.535 62.300 0.151 0.000 0.908 53 V CB 1.535 33.444 31.823 0.142 0.000 0.985 53 V HN 0.966 nan 8.190 nan 0.000 0.454 54 S N 2.285 118.036 115.700 0.086 0.000 2.973 54 S HA 0.879 5.346 4.470 -0.006 0.000 0.317 54 S C -0.767 173.825 174.600 -0.014 0.000 1.196 54 S CA 0.135 58.351 58.200 0.027 0.000 0.894 54 S CB 1.621 64.817 63.200 -0.007 0.000 1.292 54 S HN 1.113 nan 8.310 nan 0.000 0.614 55 A N 0.480 123.242 122.820 -0.098 0.000 2.312 55 A HA 0.777 5.093 4.320 -0.006 0.000 0.326 55 A C 1.045 178.491 177.584 -0.230 0.000 1.172 55 A CA 0.133 52.066 52.037 -0.172 0.000 0.821 55 A CB 0.690 19.522 19.000 -0.280 0.000 1.166 55 A HN 1.274 nan 8.150 nan 0.000 0.493 56 A N 1.101 123.736 122.820 -0.308 0.000 1.940 56 A HA -0.178 4.139 4.320 -0.006 0.000 0.219 56 A C 1.769 179.111 177.584 -0.404 0.000 1.176 56 A CA 1.886 53.626 52.037 -0.495 0.000 0.631 56 A CB -1.028 17.290 19.000 -1.136 0.000 0.814 56 A HN 1.099 nan 8.150 nan 0.000 0.446 57 H N -1.981 116.927 119.070 -0.271 0.000 2.545 57 H HA -0.030 4.523 4.556 -0.006 0.000 0.282 57 H C 1.339 176.726 175.328 0.098 0.000 1.020 57 H CA 1.281 57.334 56.048 0.008 0.000 1.243 57 H CB -0.686 29.154 29.762 0.130 0.000 1.377 57 H HN 0.405 nan 8.280 nan 0.000 0.581 58 c N 1.231 119.683 118.600 -0.247 0.000 2.573 58 c HA 0.058 4.625 4.570 -0.006 0.000 0.273 58 c C 0.864 175.073 174.090 0.198 0.000 1.346 58 c CA -0.658 55.678 56.329 0.012 0.000 1.702 58 c CB -2.522 39.914 42.510 -0.123 0.000 1.751 58 c HN 0.541 nan 8.230 nan 0.000 0.583 59 Y N 3.064 123.376 120.300 0.019 0.000 2.721 59 Y HA 0.172 4.719 4.550 -0.005 0.000 0.329 59 Y C 0.486 176.410 175.900 0.040 0.000 1.211 59 Y CA 1.018 59.139 58.100 0.036 0.000 1.512 59 Y CB 0.037 38.496 38.460 -0.002 0.000 1.249 59 Y HN 0.278 nan 8.280 nan 0.000 0.549 60 K N 3.410 123.452 120.400 -0.596 0.000 2.400 60 K HA 0.216 4.532 4.320 -0.006 0.000 0.246 60 K C 0.587 176.660 176.600 -0.880 0.000 0.995 60 K CA -0.788 55.157 56.287 -0.570 0.000 0.840 60 K CB 2.004 34.276 32.500 -0.380 0.000 1.293 60 K HN 0.546 nan 8.250 nan 0.000 0.445 61 T N 0.509 114.795 114.554 -0.446 0.000 2.951 61 T HA 0.045 4.392 4.350 -0.006 0.000 0.268 61 T C 0.019 174.603 174.700 -0.193 0.000 1.073 61 T CA 1.208 63.158 62.100 -0.250 0.000 1.134 61 T CB 0.131 68.968 68.868 -0.051 0.000 0.884 61 T HN 0.252 nan 8.240 nan 0.000 0.479 62 R N 0.494 120.880 120.500 -0.190 0.000 2.574 62 R HA 0.590 4.927 4.340 -0.006 0.000 0.288 62 R C -1.464 174.771 176.300 -0.108 0.000 1.004 62 R CA -0.478 55.546 56.100 -0.126 0.000 0.895 62 R CB 1.972 32.218 30.300 -0.090 0.000 1.191 62 R HN 0.223 nan 8.270 nan 0.000 0.444 63 I N 2.209 122.740 120.570 -0.064 0.000 2.571 63 I HA 0.211 4.378 4.170 -0.006 0.000 0.289 63 I C -0.508 175.602 176.117 -0.011 0.000 1.115 63 I CA -0.719 60.582 61.300 0.001 0.000 1.045 63 I CB 2.597 40.612 38.000 0.026 0.000 1.238 63 I HN 0.406 nan 8.210 nan 0.000 0.424 64 Q N 5.102 124.899 119.800 -0.005 0.000 2.257 64 Q HA 0.563 4.900 4.340 -0.006 0.000 0.255 64 Q C -1.486 174.500 176.000 -0.022 0.000 0.920 64 Q CA -0.579 55.209 55.803 -0.026 0.000 0.927 64 Q CB 2.008 30.707 28.738 -0.067 0.000 1.229 64 Q HN 0.523 nan 8.270 nan 0.000 0.433 65 V N 4.696 124.608 119.914 -0.004 0.000 2.481 65 V HA 0.468 4.585 4.120 -0.006 0.000 0.286 65 V C -0.170 175.955 176.094 0.052 0.000 1.042 65 V CA -0.529 61.777 62.300 0.011 0.000 0.928 65 V CB 1.503 33.337 31.823 0.019 0.000 0.986 65 V HN 0.780 nan 8.190 nan 0.000 0.462 66 R N 4.129 124.658 120.500 0.048 0.000 2.393 66 R HA 0.694 5.031 4.340 -0.006 0.000 0.315 66 R C -1.448 174.929 176.300 0.128 0.000 0.952 66 R CA -0.633 55.547 56.100 0.134 0.000 0.842 66 R CB 1.556 31.869 30.300 0.021 0.000 1.163 66 R HN 0.456 nan 8.270 nan 0.000 0.450 70 E N 0.198 120.499 120.200 0.168 0.000 2.343 70 E HA 0.566 4.912 4.350 -0.006 0.000 0.269 70 E C 0.865 177.686 176.600 0.368 0.000 1.047 70 E CA -0.495 56.029 56.400 0.206 0.000 0.874 70 E CB 0.752 30.496 29.700 0.074 0.000 1.033 70 E HN 0.252 nan 8.360 nan 0.000 0.409 71 H N 3.046 122.259 119.070 0.237 0.000 2.258 71 H HA 0.163 4.716 4.556 -0.006 0.000 0.250 71 H C -0.335 175.208 175.328 0.360 0.000 0.908 71 H CA -0.061 56.151 56.048 0.274 0.000 1.096 71 H CB 0.773 30.608 29.762 0.122 0.000 1.422 71 H HN 0.417 nan 8.280 nan 0.000 0.469 72 N N 2.465 121.315 118.700 0.249 0.000 2.546 72 N HA 0.087 4.824 4.740 -0.006 0.000 0.238 72 N C 1.327 176.834 175.510 -0.005 0.000 0.984 72 N CA -0.234 52.897 53.050 0.135 0.000 0.935 72 N CB 0.566 39.154 38.487 0.169 0.000 1.122 72 N HN 0.535 nan 8.380 nan 0.000 0.510 73 I N 0.143 120.582 120.570 -0.218 0.000 2.850 73 I HA -0.073 4.094 4.170 -0.006 0.000 0.266 73 I C 0.867 176.864 176.117 -0.200 0.000 1.257 73 I CA 0.889 61.951 61.300 -0.396 0.000 1.465 73 I CB -0.024 37.467 38.000 -0.849 0.000 1.091 73 I HN 0.055 nan 8.210 nan 0.000 0.467 74 K N 1.231 121.570 120.400 -0.102 0.000 2.367 74 K HA 0.356 4.673 4.320 -0.006 0.000 0.194 74 K C 0.129 176.725 176.600 -0.007 0.000 1.027 74 K CA 0.272 56.528 56.287 -0.050 0.000 1.075 74 K CB 0.974 33.460 32.500 -0.025 0.000 0.845 74 K HN 0.227 nan 8.250 nan 0.000 0.529 75 V N 2.685 122.608 119.914 0.015 0.000 2.380 75 V HA 0.163 4.279 4.120 -0.006 0.000 0.286 75 V C -0.486 175.639 176.094 0.051 0.000 1.015 75 V CA -1.167 61.155 62.300 0.038 0.000 0.834 75 V CB 1.445 33.299 31.823 0.051 0.000 1.009 75 V HN 0.083 nan 8.190 nan 0.000 0.428 76 L N 5.619 126.874 121.223 0.054 0.000 2.745 76 L HA 0.046 4.383 4.340 -0.006 0.000 0.273 76 L C 1.329 178.219 176.870 0.034 0.000 1.156 76 L CA 1.153 56.027 54.840 0.056 0.000 0.982 76 L CB 0.063 42.154 42.059 0.053 0.000 1.295 76 L HN 0.788 nan 8.230 nan 0.000 0.483 77 E N 3.272 123.491 120.200 0.032 0.000 2.431 77 E HA 0.298 4.644 4.350 -0.006 0.000 0.200 77 E C 1.314 177.913 176.600 -0.000 0.000 0.995 77 E CA 0.492 56.907 56.400 0.024 0.000 0.915 77 E CB 0.363 30.089 29.700 0.044 0.000 0.930 77 E HN 0.896 nan 8.360 nan 0.000 0.496 78 G N 1.670 110.459 108.800 -0.020 0.000 2.284 78 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.201 78 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.201 78 G C 0.823 175.688 174.900 -0.058 0.000 0.998 78 G CA 0.087 45.162 45.100 -0.042 0.000 0.651 78 G HN 0.166 nan 8.290 nan 0.000 0.489 79 N N 1.122 119.797 118.700 -0.042 0.000 2.336 79 N HA 0.153 4.889 4.740 -0.006 0.000 0.189 79 N C 0.185 175.656 175.510 -0.067 0.000 1.113 79 N CA 0.521 53.545 53.050 -0.042 0.000 0.858 79 N CB 0.457 38.938 38.487 -0.009 0.000 0.970 79 N HN 0.577 nan 8.380 nan 0.000 0.471 80 E N 1.145 121.275 120.200 -0.117 0.000 2.366 80 E HA 0.196 4.542 4.350 -0.006 0.000 0.266 80 E C -0.181 176.236 176.600 -0.305 0.000 1.051 80 E CA 0.103 56.408 56.400 -0.159 0.000 0.884 80 E CB 0.816 30.430 29.700 -0.143 0.000 1.006 80 E HN 0.103 nan 8.360 nan 0.000 0.417 81 Q N 1.556 121.250 119.800 -0.178 0.000 2.340 81 Q HA 0.446 4.783 4.340 -0.006 0.000 0.268 81 Q C -1.147 174.880 176.000 0.046 0.000 1.031 81 Q CA -0.713 54.992 55.803 -0.163 0.000 0.804 81 Q CB 1.369 30.078 28.738 -0.048 0.000 1.286 81 Q HN 0.371 nan 8.270 nan 0.000 0.448 82 F N 3.296 123.234 119.950 -0.020 0.000 2.375 82 F HA 0.531 5.054 4.527 -0.006 0.000 0.361 82 F C -0.154 175.631 175.800 -0.026 0.000 1.117 82 F CA -1.195 56.790 58.000 -0.025 0.000 1.037 82 F CB 0.560 39.543 39.000 -0.028 0.000 1.192 82 F HN 0.314 nan 8.300 nan 0.000 0.452 83 I N 3.162 123.824 120.570 0.153 0.000 2.498 83 I HA 0.336 4.503 4.170 -0.006 0.000 0.290 83 I C -0.295 175.836 176.117 0.024 0.000 1.032 83 I CA -0.975 60.362 61.300 0.062 0.000 1.073 83 I CB 1.790 39.805 38.000 0.024 0.000 1.251 83 I HN 0.316 nan 8.210 nan 0.000 0.426 84 N N 3.471 122.173 118.700 0.002 0.000 2.508 84 N HA 0.337 5.073 4.740 -0.006 0.000 0.264 84 N C -0.087 175.396 175.510 -0.045 0.000 1.216 84 N CA -0.195 52.843 53.050 -0.021 0.000 0.943 84 N CB 1.497 39.970 38.487 -0.023 0.000 1.113 84 N HN 0.745 nan 8.380 nan 0.000 0.447 85 A N 0.888 123.677 122.820 -0.052 0.000 2.450 85 A HA 0.436 4.752 4.320 -0.006 0.000 0.255 85 A C 0.930 178.465 177.584 -0.081 0.000 1.096 85 A CA 0.048 52.040 52.037 -0.075 0.000 0.778 85 A CB 0.087 19.049 19.000 -0.063 0.000 1.031 85 A HN 0.752 nan 8.150 nan 0.000 0.494 86 A N 2.510 125.261 122.820 -0.116 0.000 2.252 86 A HA 0.370 4.686 4.320 -0.006 0.000 0.213 86 A C 0.722 178.256 177.584 -0.084 0.000 1.188 86 A CA 0.629 52.607 52.037 -0.098 0.000 0.863 86 A CB 0.166 19.101 19.000 -0.110 0.000 0.893 86 A HN 0.704 nan 8.150 nan 0.000 0.495 87 K N -0.397 119.942 120.400 -0.102 0.000 2.550 87 K HA 0.631 4.948 4.320 -0.006 0.000 0.252 87 K C -1.817 174.793 176.600 0.017 0.000 0.943 87 K CA -0.121 56.148 56.287 -0.029 0.000 0.806 87 K CB 2.266 34.745 32.500 -0.036 0.000 1.289 87 K HN 0.175 nan 8.250 nan 0.000 0.435 88 I N 4.478 125.109 120.570 0.102 0.000 2.439 88 I HA 0.440 4.607 4.170 -0.006 0.000 0.285 88 I C -0.846 175.443 176.117 0.286 0.000 1.021 88 I CA -0.590 60.809 61.300 0.164 0.000 1.091 88 I CB 1.394 39.442 38.000 0.081 0.000 1.242 88 I HN 0.417 nan 8.210 nan 0.000 0.439 89 I N 6.264 127.012 120.570 0.297 0.000 2.493 89 I HA 0.392 4.558 4.170 -0.006 0.000 0.279 89 I C 0.018 176.334 176.117 0.332 0.000 1.045 89 I CA -0.550 60.932 61.300 0.303 0.000 1.106 89 I CB 1.159 39.339 38.000 0.300 0.000 1.216 89 I HN 0.483 nan 8.210 nan 0.000 0.459 90 R N 3.246 123.875 120.500 0.215 0.000 2.641 90 R HA 0.184 4.521 4.340 -0.006 0.000 0.269 90 R C 0.403 176.785 176.300 0.136 0.000 1.074 90 R CA -0.575 55.589 56.100 0.107 0.000 1.133 90 R CB 0.473 30.737 30.300 -0.060 0.000 1.029 90 R HN 0.502 nan 8.270 nan 0.000 0.488 91 H N 3.710 122.695 119.070 -0.142 0.000 2.964 91 H HA -0.010 4.543 4.556 -0.006 0.000 0.328 91 H C -1.580 173.664 175.328 -0.139 0.000 1.030 91 H CA -1.190 54.606 56.048 -0.421 0.000 1.445 91 H CB 1.243 30.567 29.762 -0.731 0.000 1.449 91 H HN 0.362 nan 8.280 nan 0.000 0.581 92 P HA -0.104 nan 4.420 nan 0.000 0.219 92 P C 0.323 177.607 177.300 -0.027 0.000 1.146 92 P CA 1.650 64.646 63.100 -0.174 0.000 0.808 92 P CB 0.236 31.810 31.700 -0.209 0.000 0.779 93 K N -2.325 118.146 120.400 0.118 0.000 2.440 93 K HA 0.083 4.399 4.320 -0.006 0.000 0.206 93 K C 0.049 176.752 176.600 0.171 0.000 1.025 93 K CA -0.621 55.764 56.287 0.164 0.000 1.135 93 K CB -0.100 32.511 32.500 0.185 0.000 0.856 93 K HN 0.064 nan 8.250 nan 0.000 0.502 94 Y N 2.708 123.046 120.300 0.062 0.000 2.721 94 Y HA -0.072 4.475 4.550 -0.006 0.000 0.329 94 Y C -0.082 175.807 175.900 -0.018 0.000 1.211 94 Y CA -0.211 57.888 58.100 -0.001 0.000 1.512 94 Y CB 0.122 38.575 38.460 -0.012 0.000 1.249 94 Y HN 0.015 nan 8.280 nan 0.000 0.549 95 N N 6.646 124.999 118.700 -0.578 0.000 2.469 95 N HA 0.162 4.899 4.740 -0.006 0.000 0.253 95 N C 0.380 175.404 175.510 -0.810 0.000 0.970 95 N CA -0.400 52.323 53.050 -0.545 0.000 0.940 95 N CB 0.659 38.984 38.487 -0.270 0.000 1.128 95 N HN 0.841 nan 8.380 nan 0.000 0.503 96 R N 1.845 121.907 120.500 -0.730 0.000 2.193 96 R HA -0.058 4.279 4.340 -0.006 0.000 0.229 96 R C 0.074 176.190 176.300 -0.305 0.000 1.110 96 R CA 0.891 56.690 56.100 -0.502 0.000 0.988 96 R CB 0.266 30.420 30.300 -0.242 0.000 0.871 96 R HN 0.489 nan 8.270 nan 0.000 0.458 97 D N -0.150 120.086 120.400 -0.274 0.000 2.240 97 D HA -0.059 4.578 4.640 -0.006 0.000 0.206 97 D C 1.839 177.986 176.300 -0.255 0.000 0.963 97 D CA 1.654 55.522 54.000 -0.219 0.000 0.863 97 D CB 0.179 40.880 40.800 -0.165 0.000 0.973 97 D HN 0.327 nan 8.370 nan 0.000 0.501 98 T N -2.085 112.307 114.554 -0.269 0.000 3.001 98 T HA 0.184 4.531 4.350 -0.006 0.000 0.251 98 T C 1.377 175.889 174.700 -0.314 0.000 1.040 98 T CA -0.115 61.824 62.100 -0.269 0.000 0.985 98 T CB 0.282 69.043 68.868 -0.178 0.000 1.011 98 T HN 0.137 nan 8.240 nan 0.000 0.509 99 L N 0.266 121.307 121.223 -0.304 0.000 4.496 99 L HA -0.158 4.179 4.340 -0.006 0.000 0.419 99 L C -0.015 176.849 176.870 -0.009 0.000 1.139 99 L CA 0.457 55.195 54.840 -0.170 0.000 0.975 99 L CB -2.429 39.445 42.059 -0.309 0.000 2.099 99 L HN 0.354 nan 8.230 nan 0.000 0.818 100 D N 1.798 122.161 120.400 -0.063 0.000 2.472 100 D HA 0.065 4.701 4.640 -0.006 0.000 0.237 100 D C 1.032 177.383 176.300 0.086 0.000 1.141 100 D CA 0.772 54.785 54.000 0.022 0.000 0.875 100 D CB 0.324 41.114 40.800 -0.016 0.000 1.192 100 D HN 0.275 nan 8.370 nan 0.000 0.450 101 N N 2.145 120.901 118.700 0.092 0.000 2.740 101 N HA -0.244 4.493 4.740 -0.006 0.000 0.248 101 N C -0.879 174.628 175.510 -0.005 0.000 1.062 101 N CA 0.573 53.599 53.050 -0.039 0.000 0.704 101 N CB -1.089 37.322 38.487 -0.127 0.000 0.968 101 N HN 0.511 nan 8.380 nan 0.000 0.547 102 D N 1.173 121.632 120.400 0.099 0.000 2.545 102 D HA 0.405 5.041 4.640 -0.006 0.000 0.227 102 D C 0.079 176.305 176.300 -0.125 0.000 1.150 102 D CA 0.074 54.127 54.000 0.087 0.000 1.046 102 D CB -0.284 40.678 40.800 0.271 0.000 1.098 102 D HN 0.516 nan 8.370 nan 0.000 0.502 103 I N 1.646 122.048 120.570 -0.279 0.000 2.894 103 I HA 0.491 4.657 4.170 -0.006 0.000 0.302 103 I C -1.685 174.357 176.117 -0.124 0.000 1.188 103 I CA -0.996 60.155 61.300 -0.248 0.000 1.014 103 I CB 1.909 39.628 38.000 -0.469 0.000 1.242 103 I HN 0.150 nan 8.210 nan 0.000 0.430 104 M N 6.814 126.446 119.600 0.054 0.000 2.413 104 M HA 0.519 4.995 4.480 -0.006 0.000 0.287 104 M C -2.274 174.194 176.300 0.281 0.000 1.186 104 M CA -0.558 54.852 55.300 0.184 0.000 0.927 104 M CB 2.180 34.831 32.600 0.084 0.000 1.715 104 M HN 0.475 nan 8.290 nan 0.000 0.478 105 L N 4.797 126.236 121.223 0.360 0.000 2.317 105 L HA 0.627 4.963 4.340 -0.006 0.000 0.281 105 L C -1.070 175.990 176.870 0.316 0.000 1.024 105 L CA -0.673 54.367 54.840 0.333 0.000 0.810 105 L CB 1.982 44.214 42.059 0.287 0.000 1.240 105 L HN 0.659 nan 8.230 nan 0.000 0.427 106 I N 3.304 124.031 120.570 0.262 0.000 2.378 106 I HA 0.300 4.466 4.170 -0.006 0.000 0.291 106 I C -0.144 175.932 176.117 -0.069 0.000 0.992 106 I CA -0.514 60.848 61.300 0.104 0.000 1.154 106 I CB 1.770 39.796 38.000 0.043 0.000 1.315 106 I HN 0.484 nan 8.210 nan 0.000 0.448 107 K N 7.510 127.651 120.400 -0.431 0.000 2.234 107 K HA 0.489 4.806 4.320 -0.006 0.000 0.277 107 K C -0.740 175.549 176.600 -0.518 0.000 1.038 107 K CA -0.578 55.097 56.287 -1.021 0.000 0.888 107 K CB 0.805 32.355 32.500 -1.584 0.000 1.091 107 K HN 0.565 nan 8.250 nan 0.000 0.467 108 L N 3.194 124.166 121.223 -0.419 0.000 2.461 108 L HA -0.002 4.335 4.340 -0.006 0.000 0.272 108 L C 1.762 178.505 176.870 -0.211 0.000 1.197 108 L CA -0.175 54.531 54.840 -0.223 0.000 0.836 108 L CB 1.114 43.089 42.059 -0.141 0.000 1.105 108 L HN 0.831 nan 8.230 nan 0.000 0.477 109 S N -0.278 115.343 115.700 -0.132 0.000 2.436 109 S HA -0.015 4.452 4.470 -0.006 0.000 0.228 109 S C 0.695 175.246 174.600 -0.081 0.000 1.014 109 S CA 0.268 58.405 58.200 -0.105 0.000 0.950 109 S CB -0.054 63.104 63.200 -0.070 0.000 0.784 109 S HN 0.718 nan 8.310 nan 0.000 0.504 110 S N 1.134 116.794 115.700 -0.066 0.000 2.568 110 S HA 0.726 5.193 4.470 -0.006 0.000 0.293 110 S C -3.382 171.187 174.600 -0.052 0.000 1.089 110 S CA -1.924 56.245 58.200 -0.051 0.000 0.945 110 S CB 1.232 64.414 63.200 -0.031 0.000 1.077 110 S HN 0.024 nan 8.310 nan 0.000 0.485 111 P HA 0.283 nan 4.420 nan 0.000 0.265 111 P C -0.432 176.862 177.300 -0.011 0.000 1.193 111 P CA 0.012 63.098 63.100 -0.024 0.000 0.765 111 P CB 0.109 31.805 31.700 -0.006 0.000 0.823 112 A N 3.420 126.240 122.820 0.000 0.000 2.445 112 A HA 0.243 4.559 4.320 -0.006 0.000 0.242 112 A C -0.008 177.584 177.584 0.013 0.000 1.075 112 A CA -0.254 51.790 52.037 0.011 0.000 0.777 112 A CB -0.032 18.985 19.000 0.028 0.000 1.013 112 A HN 0.395 nan 8.150 nan 0.000 0.493 113 V N 4.419 124.337 119.914 0.007 0.000 2.408 113 V HA 0.126 4.243 4.120 -0.006 0.000 0.267 113 V C 0.121 176.225 176.094 0.016 0.000 1.047 113 V CA -0.438 61.866 62.300 0.007 0.000 0.937 113 V CB 0.582 32.402 31.823 -0.005 0.000 0.999 113 V HN 0.604 nan 8.190 nan 0.000 0.472 114 I N 6.415 126.999 120.570 0.023 0.000 2.416 114 I HA 0.357 4.523 4.170 -0.006 0.000 0.288 114 I C 0.318 176.450 176.117 0.025 0.000 1.051 114 I CA 0.430 61.749 61.300 0.031 0.000 1.375 114 I CB 0.529 38.551 38.000 0.037 0.000 1.407 114 I HN 0.982 nan 8.210 nan 0.000 0.516 115 N N 4.347 123.063 118.700 0.027 0.000 3.526 115 N HA 0.403 5.140 4.740 -0.006 0.000 0.328 115 N C 0.331 175.856 175.510 0.025 0.000 1.601 115 N CA -0.160 52.902 53.050 0.021 0.000 0.834 115 N CB 0.220 38.714 38.487 0.010 0.000 1.983 115 N HN 0.251 nan 8.380 nan 0.000 0.579 116 A N -0.349 122.482 122.820 0.017 0.000 1.933 116 A HA -0.025 4.291 4.320 -0.006 0.000 0.218 116 A C 1.835 179.431 177.584 0.019 0.000 1.175 116 A CA 1.433 53.481 52.037 0.018 0.000 0.628 116 A CB -0.628 18.378 19.000 0.010 0.000 0.814 116 A HN 0.588 nan 8.150 nan 0.000 0.444 117 R N -1.885 118.625 120.500 0.016 0.000 2.334 117 R HA 0.287 4.624 4.340 -0.006 0.000 0.212 117 R C -0.863 175.452 176.300 0.025 0.000 0.897 117 R CA 0.187 56.297 56.100 0.016 0.000 1.056 117 R CB 0.890 31.197 30.300 0.012 0.000 1.046 117 R HN 0.243 nan 8.270 nan 0.000 0.513 118 V N 0.210 120.144 119.914 0.033 0.000 2.524 118 V HA 0.441 4.557 4.120 -0.006 0.000 0.297 118 V C -0.728 175.405 176.094 0.064 0.000 1.035 118 V CA -0.553 61.775 62.300 0.047 0.000 0.867 118 V CB 1.657 33.504 31.823 0.039 0.000 1.004 118 V HN 0.042 nan 8.190 nan 0.000 0.426 119 S N 2.648 118.405 115.700 0.095 0.000 2.615 119 S HA 0.699 5.166 4.470 -0.006 0.000 0.269 119 S C -0.335 174.366 174.600 0.167 0.000 1.161 119 S CA -0.083 58.186 58.200 0.115 0.000 0.817 119 S CB 2.248 65.513 63.200 0.109 0.000 1.131 119 S HN 0.989 nan 8.310 nan 0.000 0.467 120 T N 0.716 115.352 114.554 0.136 0.000 2.910 120 T HA 0.647 4.994 4.350 -0.006 0.000 0.293 120 T C -0.196 174.561 174.700 0.095 0.000 1.015 120 T CA -0.432 61.742 62.100 0.124 0.000 1.094 120 T CB 0.732 69.649 68.868 0.081 0.000 0.968 120 T HN 0.464 nan 8.240 nan 0.000 0.521 121 I N 2.172 122.751 120.570 0.015 0.000 2.437 121 I HA 0.421 4.587 4.170 -0.006 0.000 0.298 121 I C 0.170 176.233 176.117 -0.091 0.000 0.984 121 I CA -0.193 61.001 61.300 -0.178 0.000 1.214 121 I CB 1.645 39.303 38.000 -0.569 0.000 1.365 121 I HN 0.857 nan 8.210 nan 0.000 0.469 122 S N 6.879 122.530 115.700 -0.082 0.000 2.560 122 S HA 0.322 4.788 4.470 -0.006 0.000 0.284 122 S C 0.066 174.650 174.600 -0.026 0.000 1.327 122 S CA -0.528 57.651 58.200 -0.036 0.000 1.055 122 S CB 0.136 63.319 63.200 -0.027 0.000 0.868 122 S HN 0.503 nan 8.310 nan 0.000 0.506 123 L N 3.691 124.917 121.223 0.004 0.000 2.467 123 L HA 0.236 4.572 4.340 -0.006 0.000 0.270 123 L C -1.925 174.972 176.870 0.046 0.000 1.205 123 L CA -1.831 53.027 54.840 0.030 0.000 0.828 123 L CB -0.139 41.939 42.059 0.033 0.000 1.101 123 L HN 0.382 nan 8.230 nan 0.000 0.479 124 P HA 0.095 nan 4.420 nan 0.000 0.271 124 P C -0.495 176.903 177.300 0.164 0.000 1.218 124 P CA -0.333 62.831 63.100 0.107 0.000 0.780 124 P CB 0.649 32.450 31.700 0.168 0.000 0.901 128 P HA 0.404 nan 4.420 nan 0.000 0.271 128 P C -2.538 174.526 177.300 -0.393 0.000 1.233 128 P CA -0.662 62.058 63.100 -0.633 0.000 0.789 128 P CB -0.319 31.093 31.700 -0.480 0.000 0.951 129 P HA 0.318 nan 4.420 nan 0.000 0.278 129 P C -0.935 176.226 177.300 -0.231 0.000 1.238 129 P CA -0.109 62.802 63.100 -0.316 0.000 0.794 129 P CB 0.581 31.983 31.700 -0.497 0.000 0.955 133 G N 0.539 109.320 108.800 -0.032 0.000 2.284 133 G HA2 -0.125 3.831 3.960 -0.006 0.000 0.247 133 G HA3 -0.125 3.831 3.960 -0.006 0.000 0.247 133 G C 0.593 175.472 174.900 -0.035 0.000 1.012 133 G CA 0.755 45.835 45.100 -0.034 0.000 0.618 133 G HN 1.805 nan 8.290 nan 0.000 0.521 134 T N 1.833 116.365 114.554 -0.037 0.000 2.902 134 T HA 0.386 4.732 4.350 -0.006 0.000 0.301 134 T C 0.234 174.913 174.700 -0.035 0.000 1.012 134 T CA 0.385 62.464 62.100 -0.035 0.000 1.151 134 T CB 1.503 70.346 68.868 -0.042 0.000 0.946 134 T HN 0.379 nan 8.240 nan 0.000 0.542 135 E N 1.627 121.813 120.200 -0.023 0.000 2.229 135 E HA 0.318 4.664 4.350 -0.006 0.000 0.283 135 E C -0.691 175.903 176.600 -0.010 0.000 1.030 135 E CA -0.526 55.865 56.400 -0.015 0.000 0.836 135 E CB 0.492 30.199 29.700 0.011 0.000 1.068 135 E HN 0.662 nan 8.360 nan 0.000 0.401 136 c N 3.309 121.898 118.600 -0.019 0.000 2.771 136 c HA 0.548 5.115 4.570 -0.006 0.000 0.333 136 c C -0.716 173.376 174.090 0.002 0.000 1.267 136 c CA -0.869 55.449 56.329 -0.018 0.000 1.721 136 c CB 1.025 43.505 42.510 -0.051 0.000 2.222 136 c HN 0.676 nan 8.230 nan 0.000 0.485 137 L N 2.192 123.421 121.223 0.009 0.000 2.305 137 L HA 0.697 5.034 4.340 -0.006 0.000 0.284 137 L C -0.815 176.053 176.870 -0.003 0.000 1.013 137 L CA 0.024 54.880 54.840 0.027 0.000 0.819 137 L CB 0.421 42.520 42.059 0.067 0.000 1.227 137 L HN 0.553 nan 8.230 nan 0.000 0.417 138 I N 4.136 124.688 120.570 -0.030 0.000 2.441 138 I HA 0.646 4.813 4.170 -0.006 0.000 0.295 138 I C -0.228 175.848 176.117 -0.067 0.000 0.994 138 I CA -0.350 60.926 61.300 -0.040 0.000 1.144 138 I CB 1.939 39.913 38.000 -0.043 0.000 1.314 138 I HN 0.735 nan 8.210 nan 0.000 0.445 139 S N 3.201 118.863 115.700 -0.063 0.000 2.588 139 S HA 1.010 5.476 4.470 -0.006 0.000 0.275 139 S C -0.510 173.982 174.600 -0.181 0.000 1.130 139 S CA -0.745 57.353 58.200 -0.170 0.000 0.855 139 S CB 2.470 65.540 63.200 -0.216 0.000 1.116 139 S HN 1.159 nan 8.310 nan 0.000 0.472 140 G N -0.353 108.247 108.800 -0.333 0.000 2.321 140 G HA2 0.339 4.296 3.960 -0.006 0.000 0.298 140 G HA3 0.339 4.296 3.960 -0.006 0.000 0.298 140 G C -1.418 173.286 174.900 -0.326 0.000 1.385 140 G CA -0.888 44.043 45.100 -0.282 0.000 0.856 140 G HN 0.649 nan 8.290 nan 0.000 0.584 141 W N 1.470 122.802 121.300 0.053 0.000 3.213 141 W HA 0.400 5.058 4.660 -0.004 0.000 0.430 141 W C 1.097 177.711 176.519 0.159 0.000 0.975 141 W CA -0.090 57.283 57.345 0.046 0.000 2.015 141 W CB 0.610 30.025 29.460 -0.075 0.000 1.047 141 W HN 0.796 nan 8.180 nan 0.000 0.797 142 G N 1.222 110.168 108.800 0.243 0.000 2.634 142 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.255 142 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.255 142 G C 0.132 175.054 174.900 0.036 0.000 1.205 142 G CA -0.434 44.789 45.100 0.205 0.000 0.884 142 G HN -0.016 nan 8.290 nan 0.000 0.549 143 N N -0.830 117.769 118.700 -0.169 0.000 2.294 143 N HA -0.044 4.693 4.740 -0.006 0.000 0.248 143 N C 1.546 176.901 175.510 -0.259 0.000 1.242 143 N CA 0.863 53.580 53.050 -0.556 0.000 0.848 143 N CB 0.861 39.005 38.487 -0.571 0.000 1.084 143 N HN 0.510 nan 8.380 nan 0.000 0.457 144 T N 0.385 114.796 114.554 -0.238 0.000 3.105 144 T HA 0.303 4.649 4.350 -0.006 0.000 0.253 144 T C 0.546 175.190 174.700 -0.093 0.000 1.047 144 T CA -0.125 61.902 62.100 -0.122 0.000 0.944 144 T CB -0.300 68.521 68.868 -0.078 0.000 1.016 144 T HN 0.275 nan 8.240 nan 0.000 0.544 145 L N 0.718 121.871 121.223 -0.117 0.000 2.362 145 L HA 0.505 4.841 4.340 -0.006 0.000 0.271 145 L C 0.918 177.734 176.870 -0.089 0.000 1.002 145 L CA -0.901 53.903 54.840 -0.059 0.000 0.818 145 L CB 2.273 44.321 42.059 -0.018 0.000 1.298 145 L HN -0.045 nan 8.230 nan 0.000 0.420 146 S N 1.222 116.856 115.700 -0.110 0.000 2.436 146 S HA 0.187 4.654 4.470 -0.006 0.000 0.228 146 S C -0.101 174.167 174.600 -0.553 0.000 1.014 146 S CA 0.811 58.822 58.200 -0.314 0.000 0.950 146 S CB -0.041 62.914 63.200 -0.409 0.000 0.784 146 S HN 0.339 nan 8.310 nan 0.000 0.504 147 F N 0.702 120.722 119.950 0.117 0.000 2.539 147 F HA 0.645 5.168 4.527 -0.006 0.000 0.318 147 F C 0.699 176.535 175.800 0.059 0.000 1.135 147 F CA -0.442 57.620 58.000 0.102 0.000 0.915 147 F CB 1.578 40.619 39.000 0.068 0.000 1.176 147 F HN 0.225 nan 8.300 nan 0.000 0.440 148 G N 1.288 110.210 108.800 0.203 0.000 2.685 148 G HA2 0.397 4.354 3.960 -0.006 0.000 0.387 148 G HA3 0.397 4.354 3.960 -0.006 0.000 0.387 148 G C -1.635 173.309 174.900 0.072 0.000 1.324 148 G CA -0.558 44.620 45.100 0.130 0.000 0.878 148 G HN 1.362 nan 8.290 nan 0.000 0.527 149 A N -0.006 122.856 122.820 0.071 0.000 2.343 149 A HA 0.724 5.041 4.320 -0.006 0.000 0.308 149 A C -0.770 176.819 177.584 0.007 0.000 1.092 149 A CA 0.297 52.360 52.037 0.042 0.000 0.751 149 A CB 1.870 21.019 19.000 0.249 0.000 1.203 149 A HN 1.085 nan 8.150 nan 0.000 0.452 150 D N 2.387 122.685 120.400 -0.170 0.000 2.330 150 D HA 0.301 4.938 4.640 -0.006 0.000 0.249 150 D C -1.600 174.584 176.300 -0.194 0.000 1.306 150 D CA 0.028 53.981 54.000 -0.078 0.000 0.956 150 D CB 0.444 41.222 40.800 -0.037 0.000 1.261 150 D HN 0.417 nan 8.370 nan 0.000 0.544 151 Y N 2.849 123.186 120.300 0.062 0.000 2.336 151 Y HA 0.360 4.907 4.550 -0.004 0.000 0.335 151 Y C -1.442 174.507 175.900 0.080 0.000 1.046 151 Y CA -1.377 56.771 58.100 0.080 0.000 1.198 151 Y CB 0.862 39.375 38.460 0.088 0.000 1.182 151 Y HN 0.199 nan 8.280 nan 0.000 0.502 152 P HA 0.187 nan 4.420 nan 0.000 0.284 152 P C -0.425 176.998 177.300 0.205 0.000 1.258 152 P CA -0.431 62.763 63.100 0.156 0.000 0.824 152 P CB 1.518 33.283 31.700 0.109 0.000 1.038 153 D N -0.205 120.283 120.400 0.146 0.000 2.305 153 D HA 0.006 4.643 4.640 -0.006 0.000 0.206 153 D C 0.143 176.559 176.300 0.194 0.000 0.974 153 D CA 0.925 54.997 54.000 0.120 0.000 0.871 153 D CB 0.501 41.340 40.800 0.065 0.000 0.947 153 D HN 0.524 nan 8.370 nan 0.000 0.516 154 E N 0.564 120.851 120.200 0.145 0.000 2.214 154 E HA 0.281 4.628 4.350 -0.006 0.000 0.274 154 E C -0.508 175.969 176.600 -0.205 0.000 0.977 154 E CA -1.059 55.325 56.400 -0.027 0.000 0.827 154 E CB 2.278 31.940 29.700 -0.064 0.000 1.130 154 E HN -0.117 nan 8.360 nan 0.000 0.394 155 L N 3.355 124.228 121.223 -0.584 0.000 2.513 155 L HA 0.004 4.340 4.340 -0.006 0.000 0.272 155 L C -0.510 176.027 176.870 -0.554 0.000 1.187 155 L CA 0.577 54.852 54.840 -0.942 0.000 0.895 155 L CB -0.065 41.450 42.059 -0.906 0.000 1.147 155 L HN 0.288 nan 8.230 nan 0.000 0.483 156 K N 4.311 124.398 120.400 -0.522 0.000 2.123 156 K HA 0.516 4.833 4.320 -0.006 0.000 0.259 156 K C -0.783 175.561 176.600 -0.426 0.000 0.960 156 K CA -0.405 55.655 56.287 -0.377 0.000 0.872 156 K CB 1.559 33.903 32.500 -0.260 0.000 1.079 156 K HN 0.602 nan 8.250 nan 0.000 0.440 157 c N 1.405 119.661 118.600 -0.573 0.000 2.719 157 c HA 0.701 5.267 4.570 -0.006 0.000 0.327 157 c C -0.931 172.791 174.090 -0.614 0.000 1.238 157 c CA -0.803 55.144 56.329 -0.636 0.000 1.727 157 c CB 1.420 43.415 42.510 -0.858 0.000 2.256 157 c HN 0.747 nan 8.230 nan 0.000 0.489 158 L N 2.301 123.356 121.223 -0.280 0.000 2.543 158 L HA 0.483 4.820 4.340 -0.006 0.000 0.265 158 L C -1.535 175.392 176.870 0.096 0.000 0.945 158 L CA 0.115 54.937 54.840 -0.031 0.000 0.869 158 L CB 1.582 43.651 42.059 0.017 0.000 1.294 158 L HN 0.616 nan 8.230 nan 0.000 0.405 159 D N 4.912 125.450 120.400 0.230 0.000 2.295 159 D HA 0.682 5.319 4.640 -0.006 0.000 0.248 159 D C -0.489 175.947 176.300 0.228 0.000 1.154 159 D CA 0.183 54.303 54.000 0.200 0.000 0.857 159 D CB 1.904 42.832 40.800 0.214 0.000 1.117 159 D HN 0.726 nan 8.370 nan 0.000 0.468 160 A N 3.559 126.429 122.820 0.083 0.000 2.517 160 A HA 0.622 4.938 4.320 -0.006 0.000 0.297 160 A C -2.891 174.578 177.584 -0.192 0.000 1.050 160 A CA -1.379 50.607 52.037 -0.085 0.000 0.694 160 A CB 2.189 21.144 19.000 -0.076 0.000 1.277 160 A HN 0.227 nan 8.150 nan 0.000 0.400 161 P HA 0.377 nan 4.420 nan 0.000 0.284 161 P C -0.215 176.982 177.300 -0.173 0.000 1.253 161 P CA -0.228 62.748 63.100 -0.206 0.000 0.800 161 P CB 1.095 32.667 31.700 -0.214 0.000 0.961 162 V N 4.172 124.045 119.914 -0.069 0.000 2.540 162 V HA -0.026 4.091 4.120 -0.006 0.000 0.297 162 V C 0.989 177.082 176.094 -0.002 0.000 1.024 162 V CA 0.311 62.623 62.300 0.021 0.000 1.105 162 V CB -0.618 31.245 31.823 0.066 0.000 0.938 162 V HN 0.347 nan 8.190 nan 0.000 0.482 163 L N 4.414 125.652 121.223 0.024 0.000 2.421 163 L HA 0.432 4.769 4.340 -0.006 0.000 0.263 163 L C 1.053 177.951 176.870 0.047 0.000 1.122 163 L CA -0.513 54.335 54.840 0.013 0.000 0.804 163 L CB 1.355 43.419 42.059 0.008 0.000 1.150 163 L HN 0.811 nan 8.230 nan 0.000 0.457 164 T N -2.140 112.431 114.554 0.028 0.000 2.856 164 T HA -0.021 4.325 4.350 -0.006 0.000 0.306 164 T C 0.753 175.485 174.700 0.053 0.000 1.062 164 T CA -0.225 61.894 62.100 0.032 0.000 1.083 164 T CB 1.032 69.911 68.868 0.019 0.000 0.984 164 T HN 0.727 nan 8.240 nan 0.000 0.542 165 Q N 1.124 120.955 119.800 0.052 0.000 2.096 165 Q HA -0.143 4.194 4.340 -0.006 0.000 0.204 165 Q C 2.449 178.485 176.000 0.060 0.000 0.982 165 Q CA 1.722 57.565 55.803 0.066 0.000 0.850 165 Q CB -0.779 27.991 28.738 0.053 0.000 0.901 165 Q HN 0.940 nan 8.270 nan 0.000 0.422 166 A N 0.737 123.583 122.820 0.042 0.000 1.883 166 A HA -0.265 4.051 4.320 -0.006 0.000 0.217 166 A C 1.806 179.413 177.584 0.039 0.000 1.186 166 A CA 1.811 53.870 52.037 0.037 0.000 0.624 166 A CB -0.667 18.348 19.000 0.026 0.000 0.822 166 A HN 0.550 nan 8.150 nan 0.000 0.444 167 E N -1.143 119.079 120.200 0.035 0.000 2.058 167 E HA -0.235 4.111 4.350 -0.006 0.000 0.194 167 E C 2.113 178.738 176.600 0.042 0.000 0.997 167 E CA 1.342 57.759 56.400 0.029 0.000 0.801 167 E CB -0.413 29.301 29.700 0.023 0.000 0.746 167 E HN 0.670 nan 8.360 nan 0.000 0.450 168 c N 1.135 119.778 118.600 0.071 0.000 2.432 168 c HA -0.135 4.431 4.570 -0.006 0.000 0.277 168 c C 2.328 176.505 174.090 0.144 0.000 1.249 168 c CA 0.976 57.374 56.329 0.116 0.000 1.725 168 c CB -0.589 41.996 42.510 0.125 0.000 2.028 168 c HN 0.339 nan 8.230 nan 0.000 0.477 169 K N 0.574 121.041 120.400 0.112 0.000 2.148 169 K HA -0.034 4.283 4.320 -0.006 0.000 0.204 169 K C 2.197 178.847 176.600 0.085 0.000 1.050 169 K CA 1.342 57.699 56.287 0.116 0.000 0.942 169 K CB -0.353 32.200 32.500 0.089 0.000 0.724 169 K HN 0.544 nan 8.250 nan 0.000 0.446 170 A N 1.375 124.223 122.820 0.046 0.000 1.972 170 A HA -0.122 4.195 4.320 -0.006 0.000 0.219 170 A C 2.181 179.745 177.584 -0.033 0.000 1.169 170 A CA 1.674 53.719 52.037 0.014 0.000 0.635 170 A CB -0.336 18.668 19.000 0.007 0.000 0.810 170 A HN 0.171 nan 8.150 nan 0.000 0.446 171 S N -1.739 113.910 115.700 -0.085 0.000 2.395 171 S HA 0.004 4.471 4.470 -0.006 0.000 0.225 171 S C 0.005 174.319 174.600 -0.476 0.000 1.027 171 S CA 0.712 58.725 58.200 -0.311 0.000 0.965 171 S CB -0.263 62.675 63.200 -0.435 0.000 0.812 171 S HN 0.615 nan 8.310 nan 0.000 0.482 172 Y N 1.204 121.542 120.300 0.063 0.000 2.562 172 Y HA 0.396 4.943 4.550 -0.005 0.000 0.363 172 Y C -2.918 173.040 175.900 0.096 0.000 0.991 172 Y CA -3.216 54.948 58.100 0.108 0.000 1.121 172 Y CB -0.113 38.465 38.460 0.196 0.000 1.159 172 Y HN 0.022 nan 8.280 nan 0.000 0.651 173 P HA 0.028 nan 4.420 nan 0.000 0.258 173 P C 1.043 178.408 177.300 0.107 0.000 1.172 173 P CA 1.593 64.755 63.100 0.104 0.000 0.762 173 P CB 0.522 32.257 31.700 0.058 0.000 0.764 174 G N 3.032 111.888 108.800 0.094 0.000 2.148 174 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.254 174 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.254 174 G C 0.762 175.705 174.900 0.072 0.000 0.981 174 G CA 0.321 45.461 45.100 0.067 0.000 0.670 174 G HN 0.568 nan 8.290 nan 0.000 0.528 175 K N -0.961 119.519 120.400 0.134 0.000 2.450 175 K HA 0.304 4.621 4.320 -0.006 0.000 0.206 175 K C 0.467 177.189 176.600 0.203 0.000 1.148 175 K CA -0.358 56.008 56.287 0.132 0.000 1.014 175 K CB 0.901 33.511 32.500 0.185 0.000 0.966 175 K HN 0.281 nan 8.250 nan 0.000 0.566 176 I N 2.308 123.005 120.570 0.212 0.000 2.322 176 I HA 0.109 4.276 4.170 -0.006 0.000 0.292 176 I C 0.677 176.881 176.117 0.145 0.000 1.060 176 I CA 0.284 61.707 61.300 0.205 0.000 1.309 176 I CB 0.701 38.813 38.000 0.188 0.000 1.415 176 I HN -0.076 nan 8.210 nan 0.000 0.492 177 T N 4.366 119.009 114.554 0.148 0.000 2.862 177 T HA 0.164 4.510 4.350 -0.006 0.000 0.276 177 T C 1.371 176.139 174.700 0.112 0.000 0.974 177 T CA -0.291 61.874 62.100 0.108 0.000 0.966 177 T CB 0.702 69.631 68.868 0.102 0.000 1.072 177 T HN 0.583 nan 8.240 nan 0.000 0.538 178 N N 0.060 118.809 118.700 0.082 0.000 2.519 178 N HA -0.080 4.656 4.740 -0.006 0.000 0.186 178 N C 1.505 177.072 175.510 0.095 0.000 1.062 178 N CA 0.847 53.940 53.050 0.072 0.000 0.910 178 N CB 0.130 38.637 38.487 0.033 0.000 0.958 178 N HN 0.467 nan 8.380 nan 0.000 0.445 179 S N -1.238 114.547 115.700 0.143 0.000 2.540 179 S HA 0.257 4.723 4.470 -0.006 0.000 0.218 179 S C 0.348 175.118 174.600 0.284 0.000 0.977 179 S CA -0.390 57.941 58.200 0.218 0.000 0.918 179 S CB 0.215 63.574 63.200 0.265 0.000 0.806 179 S HN 0.041 nan 8.310 nan 0.000 0.496 180 M N 1.835 121.589 119.600 0.256 0.000 2.508 180 M HA 0.684 5.161 4.480 -0.006 0.000 0.327 180 M C -0.972 175.533 176.300 0.342 0.000 1.160 180 M CA -0.994 54.465 55.300 0.266 0.000 0.980 180 M CB 1.978 34.703 32.600 0.209 0.000 1.693 180 M HN 0.379 nan 8.290 nan 0.000 0.452 181 F N -0.399 119.599 119.950 0.080 0.000 2.685 181 F HA 0.825 5.349 4.527 -0.006 0.000 0.315 181 F C -1.798 174.053 175.800 0.085 0.000 1.126 181 F CA -1.558 56.481 58.000 0.066 0.000 0.950 181 F CB 0.840 39.873 39.000 0.056 0.000 1.360 181 F HN 0.510 nan 8.300 nan 0.000 0.469 182 c N 1.556 120.161 118.600 0.008 0.000 2.456 182 c HA 0.854 5.421 4.570 -0.006 0.000 0.325 182 c C -0.555 173.497 174.090 -0.062 0.000 1.217 182 c CA -0.791 55.502 56.329 -0.059 0.000 1.687 182 c CB 1.208 43.733 42.510 0.024 0.000 2.270 182 c HN 0.672 nan 8.230 nan 0.000 0.499 183 V N 3.300 123.169 119.914 -0.074 0.000 2.398 183 V HA 0.376 4.492 4.120 -0.006 0.000 0.282 183 V C -0.998 175.042 176.094 -0.091 0.000 1.014 183 V CA -0.219 61.979 62.300 -0.171 0.000 0.838 183 V CB 0.410 31.945 31.823 -0.480 0.000 1.018 183 V HN 0.719 nan 8.190 nan 0.000 0.432 184 F N 4.157 124.130 119.950 0.038 0.000 2.385 184 F HA 0.466 4.990 4.527 -0.006 0.000 0.360 184 F C 1.293 177.115 175.800 0.036 0.000 1.122 184 F CA -0.670 57.351 58.000 0.035 0.000 1.090 184 F CB 1.491 40.512 39.000 0.035 0.000 1.150 184 F HN 0.308 nan 8.300 nan 0.000 0.472 185 L N 2.171 123.487 121.223 0.155 0.000 2.187 185 L HA -0.201 4.136 4.340 -0.006 0.000 0.213 185 L C 2.192 179.135 176.870 0.121 0.000 1.100 185 L CA 1.475 56.378 54.840 0.106 0.000 0.765 185 L CB -0.403 41.693 42.059 0.062 0.000 0.904 185 L HN 0.697 nan 8.230 nan 0.000 0.437 186 E N 0.628 120.920 120.200 0.153 0.000 2.502 186 E HA 0.146 4.492 4.350 -0.006 0.000 0.194 186 E C 0.753 177.415 176.600 0.105 0.000 1.062 186 E CA 0.429 56.895 56.400 0.110 0.000 0.867 186 E CB 0.081 29.836 29.700 0.091 0.000 0.888 186 E HN 0.272 nan 8.360 nan 0.000 0.510 187 G N 2.061 110.949 108.800 0.147 0.000 3.396 187 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.682 187 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.682 187 G C -0.717 174.222 174.900 0.065 0.000 0.924 187 G CA -0.175 45.005 45.100 0.134 0.000 0.770 187 G HN 0.269 nan 8.290 nan 0.000 0.484 188 K N 0.624 121.024 120.400 -0.001 0.000 7.314 188 K HA -0.027 4.290 4.320 -0.006 0.000 0.694 188 K C -0.452 176.249 176.600 0.170 0.000 2.568 188 K CA 1.330 57.636 56.287 0.031 0.000 1.889 188 K CB -0.136 32.289 32.500 -0.126 0.000 2.060 188 K HN 1.036 nan 8.250 nan 0.000 0.284 189 D N -0.158 120.308 120.400 0.111 0.000 2.725 189 D HA 0.276 4.913 4.640 -0.006 0.000 0.292 189 D C -0.963 175.374 176.300 0.062 0.000 1.288 189 D CA 0.084 54.147 54.000 0.106 0.000 0.784 189 D CB 1.446 42.279 40.800 0.055 0.000 1.308 189 D HN 0.367 nan 8.370 nan 0.000 0.429 190 S N -0.500 115.241 115.700 0.069 0.000 2.681 190 S HA 0.761 5.228 4.470 -0.006 0.000 0.270 190 S C 0.154 174.739 174.600 -0.025 0.000 1.209 190 S CA -0.483 57.739 58.200 0.036 0.000 0.988 190 S CB 1.580 64.833 63.200 0.089 0.000 1.006 190 S HN 0.683 nan 8.310 nan 0.000 0.558 191 c N -0.461 118.127 118.600 -0.019 0.000 3.292 191 c HA 0.538 5.105 4.570 -0.006 0.000 0.369 191 c C -1.201 172.905 174.090 0.026 0.000 1.664 191 c CA -0.493 55.814 56.329 -0.037 0.000 1.204 191 c CB 0.885 43.354 42.510 -0.069 0.000 1.978 191 c HN 1.006 nan 8.230 nan 0.000 0.435 192 Q N 0.833 120.664 119.800 0.052 0.000 2.333 192 Q HA 0.290 4.627 4.340 -0.006 0.000 0.299 192 Q C 0.803 176.955 176.000 0.253 0.000 1.067 192 Q CA 1.457 57.349 55.803 0.150 0.000 0.943 192 Q CB 0.065 28.918 28.738 0.192 0.000 1.233 192 Q HN 0.639 nan 8.270 nan 0.000 0.401 193 R N 1.080 121.702 120.500 0.203 0.000 3.785 193 R HA -0.246 4.090 4.340 -0.006 0.000 0.476 193 R C -0.100 176.300 176.300 0.166 0.000 0.905 193 R CA 1.287 57.488 56.100 0.168 0.000 1.412 193 R CB -0.868 29.608 30.300 0.293 0.000 2.077 193 R HN 0.774 nan 8.270 nan 0.000 0.504 194 D N 0.246 120.734 120.400 0.146 0.000 2.289 194 D HA 0.113 4.750 4.640 -0.006 0.000 0.207 194 D C 0.781 177.132 176.300 0.085 0.000 0.966 194 D CA 1.039 55.111 54.000 0.120 0.000 0.868 194 D CB -0.116 40.734 40.800 0.083 0.000 0.943 194 D HN 0.498 nan 8.370 nan 0.000 0.514 195 A N 0.045 122.909 122.820 0.073 0.000 2.603 195 A HA 0.310 4.626 4.320 -0.006 0.000 0.235 195 A C 1.648 179.214 177.584 -0.029 0.000 1.035 195 A CA 1.135 53.204 52.037 0.054 0.000 0.755 195 A CB -0.144 18.938 19.000 0.136 0.000 0.954 195 A HN 0.407 nan 8.150 nan 0.000 0.511 196 G N 1.401 110.188 108.800 -0.022 0.000 2.253 196 G HA2 -0.031 3.925 3.960 -0.006 0.000 0.251 196 G HA3 -0.031 3.925 3.960 -0.006 0.000 0.251 196 G C 1.108 176.037 174.900 0.049 0.000 0.998 196 G CA 0.680 45.765 45.100 -0.025 0.000 0.621 196 G HN 2.105 nan 8.290 nan 0.000 0.524 197 G N 0.815 109.662 108.800 0.078 0.000 2.634 197 G HA2 0.563 4.520 3.960 -0.006 0.000 0.255 197 G HA3 0.563 4.520 3.960 -0.006 0.000 0.255 197 G C -1.987 172.991 174.900 0.130 0.000 1.205 197 G CA -0.179 44.987 45.100 0.110 0.000 0.884 197 G HN 0.356 nan 8.290 nan 0.000 0.549 198 P HA 0.322 nan 4.420 nan 0.000 0.284 198 P C -0.712 176.638 177.300 0.083 0.000 1.253 198 P CA -0.435 62.748 63.100 0.137 0.000 0.800 198 P CB 1.819 33.656 31.700 0.228 0.000 0.961 199 V N 4.068 124.005 119.914 0.038 0.000 2.357 199 V HA 0.263 4.380 4.120 -0.006 0.000 0.284 199 V C 0.215 176.304 176.094 -0.007 0.000 1.018 199 V CA -0.615 61.658 62.300 -0.046 0.000 0.841 199 V CB 1.793 33.493 31.823 -0.205 0.000 0.991 199 V HN 0.268 nan 8.190 nan 0.000 0.437 200 V N 4.326 124.233 119.914 -0.012 0.000 2.448 200 V HA 0.448 4.565 4.120 -0.006 0.000 0.295 200 V C -0.343 175.739 176.094 -0.019 0.000 1.025 200 V CA -0.371 61.910 62.300 -0.033 0.000 0.859 200 V CB 1.737 33.528 31.823 -0.054 0.000 0.988 200 V HN 0.983 nan 8.190 nan 0.000 0.431 201 c N 3.683 122.266 118.600 -0.028 0.000 2.346 201 c HA 0.442 5.008 4.570 -0.006 0.000 0.326 201 c C 0.832 174.904 174.090 -0.030 0.000 1.224 201 c CA -1.122 55.192 56.329 -0.025 0.000 1.408 201 c CB -0.151 42.340 42.510 -0.031 0.000 2.089 201 c HN 1.080 nan 8.230 nan 0.000 0.456 202 N N 1.785 120.474 118.700 -0.018 0.000 2.721 202 N HA -0.176 4.560 4.740 -0.006 0.000 0.249 202 N C 1.002 176.499 175.510 -0.022 0.000 1.072 202 N CA 1.048 54.087 53.050 -0.017 0.000 0.710 202 N CB -0.883 37.589 38.487 -0.025 0.000 0.993 202 N HN 1.494 nan 8.380 nan 0.000 0.547 203 G N -1.610 107.174 108.800 -0.027 0.000 2.176 203 G HA2 -0.330 3.627 3.960 -0.006 0.000 0.253 203 G HA3 -0.330 3.627 3.960 -0.006 0.000 0.253 203 G C -0.044 174.812 174.900 -0.073 0.000 0.979 203 G CA 0.762 45.837 45.100 -0.041 0.000 0.641 203 G HN 0.520 nan 8.290 nan 0.000 0.530 210 Q N 2.422 122.255 119.800 0.055 0.000 2.373 210 Q HA 0.483 4.820 4.340 -0.006 0.000 0.210 210 Q C 0.578 176.727 176.000 0.249 0.000 0.913 210 Q CA 0.864 56.717 55.803 0.083 0.000 0.911 210 Q CB 1.573 30.319 28.738 0.013 0.000 1.040 210 Q HN 0.762 nan 8.270 nan 0.000 0.521 211 G N -0.079 108.884 108.800 0.271 0.000 2.667 211 G HA2 0.514 4.471 3.960 -0.006 0.000 0.298 211 G HA3 0.514 4.471 3.960 -0.006 0.000 0.298 211 G C -1.402 173.634 174.900 0.226 0.000 1.377 211 G CA -0.335 44.975 45.100 0.350 0.000 0.964 211 G HN -0.076 nan 8.290 nan 0.000 0.493 212 V N 1.679 121.749 119.914 0.260 0.000 2.384 212 V HA 0.309 4.426 4.120 -0.006 0.000 0.287 212 V C 0.506 176.755 176.094 0.259 0.000 1.020 212 V CA -0.780 61.644 62.300 0.207 0.000 0.850 212 V CB 1.535 33.439 31.823 0.135 0.000 0.987 212 V HN 0.630 nan 8.190 nan 0.000 0.436 213 V N 4.311 124.382 119.914 0.260 0.000 2.584 213 V HA 0.059 4.175 4.120 -0.006 0.000 0.303 213 V C 1.044 177.145 176.094 0.011 0.000 1.035 213 V CA 1.350 63.723 62.300 0.121 0.000 1.172 213 V CB 0.708 32.605 31.823 0.124 0.000 0.896 213 V HN 1.097 nan 8.190 nan 0.000 0.486 214 S N 4.896 120.499 115.700 -0.161 0.000 3.386 214 S HA 0.411 4.878 4.470 -0.006 0.000 0.181 214 S C -0.181 174.472 174.600 0.088 0.000 0.763 214 S CA -0.036 58.218 58.200 0.090 0.000 0.847 214 S CB 0.595 63.863 63.200 0.113 0.000 0.980 214 S HN 0.870 nan 8.310 nan 0.000 0.676 215 W N 0.514 121.640 121.300 -0.290 0.000 3.039 215 W HA 0.714 5.370 4.660 -0.006 0.000 0.354 215 W C -0.447 175.868 176.519 -0.341 0.000 1.206 215 W CA -0.563 56.605 57.345 -0.295 0.000 1.134 215 W CB 0.448 29.737 29.460 -0.286 0.000 1.493 215 W HN 0.708 nan 8.180 nan 0.000 0.591 216 G N 0.039 108.818 108.800 -0.035 0.000 2.466 216 G HA2 0.393 4.349 3.960 -0.006 0.000 0.291 216 G HA3 0.393 4.349 3.960 -0.006 0.000 0.291 216 G C -2.406 172.565 174.900 0.117 0.000 1.460 216 G CA -0.868 44.130 45.100 -0.171 0.000 0.791 216 G HN 0.918 nan 8.290 nan 0.000 0.505 220 c N 0.175 118.290 118.600 -0.807 0.000 3.114 220 c HA 0.705 5.271 4.570 -0.006 0.000 0.215 220 c C -1.409 172.603 174.090 -0.130 0.000 1.759 220 c CA -0.617 55.512 56.329 -0.332 0.000 1.455 220 c CB -1.845 40.539 42.510 -0.211 0.000 2.528 220 c HN 0.475 nan 8.230 nan 0.000 0.511 221 W N -0.034 121.241 121.300 -0.042 0.000 3.739 221 W HA 0.215 4.872 4.660 -0.005 0.000 0.282 221 W C -0.594 175.944 176.519 0.032 0.000 1.202 221 W CA -1.562 55.780 57.345 -0.005 0.000 1.163 221 W CB 0.096 29.559 29.460 0.004 0.000 1.289 221 W HN 0.059 nan 8.180 nan 0.000 0.571 222 K N 3.144 123.684 120.400 0.233 0.000 2.473 222 K HA -0.081 4.235 4.320 -0.006 0.000 0.277 222 K C 0.775 177.457 176.600 0.138 0.000 1.052 222 K CA 1.239 57.613 56.287 0.145 0.000 1.114 222 K CB 0.075 32.627 32.500 0.086 0.000 0.869 222 K HN 0.538 nan 8.250 nan 0.000 0.481 223 N N 2.093 120.848 118.700 0.091 0.000 2.828 223 N HA -0.168 4.568 4.740 -0.006 0.000 0.248 223 N C -1.107 174.374 175.510 -0.049 0.000 1.044 223 N CA 0.919 53.983 53.050 0.023 0.000 0.851 223 N CB -0.454 38.039 38.487 0.011 0.000 1.136 223 N HN 0.533 nan 8.380 nan 0.000 0.572 224 R N -0.003 120.519 120.500 0.037 0.000 2.651 224 R HA 0.335 4.671 4.340 -0.006 0.000 0.282 224 R C -2.333 174.028 176.300 0.101 0.000 1.565 224 R CA -1.598 54.504 56.100 0.003 0.000 1.661 224 R CB 0.513 30.920 30.300 0.178 0.000 1.189 224 R HN 0.189 nan 8.270 nan 0.000 0.621 225 P HA 0.039 nan 4.420 nan 0.000 0.270 225 P C 0.468 177.790 177.300 0.037 0.000 1.223 225 P CA -0.077 63.077 63.100 0.090 0.000 0.785 225 P CB 0.875 32.616 31.700 0.069 0.000 0.923 226 G N 0.759 109.539 108.800 -0.034 0.000 2.484 226 G HA2 0.321 4.278 3.960 -0.006 0.000 0.235 226 G HA3 0.321 4.278 3.960 -0.006 0.000 0.235 226 G C -0.421 174.163 174.900 -0.527 0.000 1.282 226 G CA -0.312 44.602 45.100 -0.310 0.000 0.857 226 G HN 0.369 nan 8.290 nan 0.000 0.571 227 V N 2.215 121.503 119.914 -1.043 0.000 2.513 227 V HA 0.506 4.623 4.120 -0.006 0.000 0.299 227 V C -0.869 174.584 176.094 -1.069 0.000 1.035 227 V CA -0.618 61.049 62.300 -1.056 0.000 0.889 227 V CB 1.083 31.858 31.823 -1.747 0.000 0.988 227 V HN 0.643 nan 8.190 nan 0.000 0.440 228 Y N 0.623 120.592 120.300 -0.552 0.000 2.536 228 Y HA 0.539 5.085 4.550 -0.006 0.000 0.347 228 Y C 0.674 176.496 175.900 -0.131 0.000 1.000 228 Y CA -0.918 56.938 58.100 -0.407 0.000 1.051 228 Y CB 1.918 39.974 38.460 -0.673 0.000 1.259 228 Y HN 0.525 nan 8.280 nan 0.000 0.468 229 T N 2.037 116.715 114.554 0.206 0.000 2.832 229 T HA 0.132 4.478 4.350 -0.006 0.000 0.296 229 T C -0.099 174.899 174.700 0.496 0.000 0.968 229 T CA -0.753 61.528 62.100 0.301 0.000 1.107 229 T CB 0.330 69.299 68.868 0.169 0.000 0.916 229 T HN 0.402 nan 8.240 nan 0.000 0.517 230 K N 3.919 124.643 120.400 0.542 0.000 2.171 230 K HA 0.210 4.527 4.320 -0.006 0.000 0.274 230 K C 1.045 177.873 176.600 0.381 0.000 1.110 230 K CA -0.316 56.229 56.287 0.431 0.000 0.952 230 K CB -0.160 32.486 32.500 0.242 0.000 1.309 230 K HN 0.379 nan 8.250 nan 0.000 0.414 231 V N 4.135 124.258 119.914 0.348 0.000 2.324 231 V HA -0.315 3.802 4.120 -0.006 0.000 0.250 231 V C 1.755 178.018 176.094 0.283 0.000 1.060 231 V CA 1.811 64.312 62.300 0.334 0.000 1.042 231 V CB -0.882 31.080 31.823 0.231 0.000 0.650 231 V HN 0.806 nan 8.190 nan 0.000 0.450 232 Y N 2.111 122.454 120.300 0.071 0.000 2.228 232 Y HA -0.283 4.264 4.550 -0.006 0.000 0.285 232 Y C 2.209 178.081 175.900 -0.046 0.000 1.178 232 Y CA 2.049 60.148 58.100 -0.002 0.000 1.202 232 Y CB -0.382 38.036 38.460 -0.070 0.000 0.974 232 Y HN 0.356 nan 8.280 nan 0.000 0.527 233 N N -1.115 117.489 118.700 -0.160 0.000 2.550 233 N HA -0.119 4.617 4.740 -0.006 0.000 0.186 233 N C 0.117 175.176 175.510 -0.752 0.000 1.110 233 N CA 1.097 53.848 53.050 -0.499 0.000 0.912 233 N CB -0.311 37.833 38.487 -0.572 0.000 0.968 233 N HN 0.517 nan 8.380 nan 0.000 0.448 234 Y N -1.692 118.590 120.300 -0.030 0.000 2.557 234 Y HA 0.294 4.841 4.550 -0.005 0.000 0.247 234 Y C 1.724 177.708 175.900 0.140 0.000 1.164 234 Y CA -0.329 57.839 58.100 0.114 0.000 1.218 234 Y CB 0.139 38.709 38.460 0.183 0.000 1.210 234 Y HN -0.212 nan 8.280 nan 0.000 0.529 235 V N 0.455 120.397 119.914 0.046 0.000 2.282 235 V HA -0.317 3.800 4.120 -0.006 0.000 0.249 235 V C 1.674 177.768 176.094 -0.001 0.000 1.057 235 V CA 2.445 64.742 62.300 -0.006 0.000 1.032 235 V CB -0.187 31.554 31.823 -0.136 0.000 0.645 235 V HN 0.384 nan 8.190 nan 0.000 0.447 236 D N -1.695 118.699 120.400 -0.010 0.000 2.117 236 D HA -0.200 4.437 4.640 -0.006 0.000 0.198 236 D C 1.652 177.991 176.300 0.066 0.000 0.982 236 D CA 1.316 55.320 54.000 0.006 0.000 0.828 236 D CB -0.314 40.486 40.800 -0.001 0.000 0.967 236 D HN 0.667 nan 8.370 nan 0.000 0.464 237 W N 1.606 122.912 121.300 0.009 0.000 2.355 237 W HA -0.123 4.533 4.660 -0.006 0.000 0.309 237 W C 2.045 178.563 176.519 -0.002 0.000 1.206 237 W CA 1.201 58.579 57.345 0.054 0.000 1.284 237 W CB -0.483 29.113 29.460 0.227 0.000 1.145 237 W HN -0.121 nan 8.180 nan 0.000 0.502 238 I N 0.704 121.249 120.570 -0.043 0.000 2.127 238 I HA -0.366 3.801 4.170 -0.006 0.000 0.241 238 I C 2.690 178.555 176.117 -0.420 0.000 1.075 238 I CA 1.884 62.990 61.300 -0.324 0.000 1.334 238 I CB -0.761 37.204 38.000 -0.058 0.000 1.040 238 I HN -0.071 nan 8.210 nan 0.000 0.405 239 K N 0.644 120.895 120.400 -0.247 0.000 2.009 239 K HA -0.235 4.082 4.320 -0.006 0.000 0.210 239 K C 1.753 178.181 176.600 -0.285 0.000 1.049 239 K CA 2.082 58.225 56.287 -0.240 0.000 0.929 239 K CB -0.127 32.290 32.500 -0.137 0.000 0.714 239 K HN 0.270 nan 8.250 nan 0.000 0.440 240 D N -0.373 119.874 120.400 -0.256 0.000 2.144 240 D HA -0.112 4.525 4.640 -0.006 0.000 0.199 240 D C 1.811 177.910 176.300 -0.335 0.000 0.984 240 D CA 1.237 55.098 54.000 -0.232 0.000 0.834 240 D CB -0.411 40.301 40.800 -0.147 0.000 0.955 240 D HN 0.222 nan 8.370 nan 0.000 0.465 241 T N 0.998 115.219 114.554 -0.556 0.000 2.777 241 T HA -0.030 4.316 4.350 -0.006 0.000 0.266 241 T C 2.212 176.532 174.700 -0.634 0.000 1.040 241 T CA 0.426 62.148 62.100 -0.631 0.000 1.141 241 T CB -0.134 68.118 68.868 -1.026 0.000 0.868 241 T HN 0.150 nan 8.240 nan 0.000 0.444 242 I N 1.310 121.372 120.570 -0.848 0.000 2.226 242 I HA -0.196 3.971 4.170 -0.006 0.000 0.245 242 I C 2.863 178.775 176.117 -0.341 0.000 1.100 242 I CA 1.166 61.893 61.300 -0.955 0.000 1.374 242 I CB -0.419 36.979 38.000 -1.004 0.000 1.057 242 I HN 0.197 nan 8.210 nan 0.000 0.413 243 A N 0.571 123.238 122.820 -0.256 0.000 1.930 243 A HA -0.051 4.266 4.320 -0.006 0.000 0.217 243 A C 2.480 180.023 177.584 -0.068 0.000 1.175 243 A CA 1.505 53.470 52.037 -0.119 0.000 0.627 243 A CB -0.650 18.284 19.000 -0.111 0.000 0.815 243 A HN 0.420 nan 8.150 nan 0.000 0.443 244 A N -0.494 122.268 122.820 -0.097 0.000 2.121 244 A HA -0.043 4.274 4.320 -0.006 0.000 0.218 244 A C 1.187 178.784 177.584 0.022 0.000 1.154 244 A CA 1.071 53.083 52.037 -0.042 0.000 0.679 244 A CB -0.231 18.731 19.000 -0.063 0.000 0.795 244 A HN 0.505 nan 8.150 nan 0.000 0.458 245 N N 0.339 119.084 118.700 0.074 0.000 2.541 245 N HA 0.117 4.854 4.740 -0.006 0.000 0.297 245 N C -0.397 175.270 175.510 0.261 0.000 1.503 245 N CA 0.480 53.652 53.050 0.203 0.000 0.919 245 N CB 0.846 39.563 38.487 0.382 0.000 1.305 245 N HN 0.511 nan 8.380 nan 0.000 0.501 246 S N 0.000 115.793 115.700 0.155 0.000 2.498 246 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 246 S CA 0.000 58.289 58.200 0.148 0.000 1.107 246 S CB 0.000 63.266 63.200 0.110 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517