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 1v2s_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSASSFI ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GEXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.095 176.117 -0.037 0.000 1.063 16 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.081 0.000 1.214 17 V N 4.034 123.938 119.914 -0.017 0.000 2.427 17 V HA 0.701 4.821 4.120 -0.000 0.000 0.286 17 V C 1.125 177.209 176.094 -0.018 0.000 1.034 17 V CA 0.471 62.758 62.300 -0.021 0.000 0.893 17 V CB 1.341 33.157 31.823 -0.011 0.000 0.982 17 V HN 1.141 nan 8.190 nan 0.000 0.452 18 G N 3.499 112.284 108.800 -0.025 0.000 2.160 18 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.251 18 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.251 18 G C 0.480 175.376 174.900 -0.007 0.000 1.008 18 G CA 0.261 45.344 45.100 -0.027 0.000 0.724 18 G HN 1.297 nan 8.290 nan 0.000 0.514 19 G N -0.762 108.030 108.800 -0.013 0.000 2.606 19 G HA2 0.865 4.825 3.960 -0.000 0.000 0.262 19 G HA3 0.865 4.825 3.960 -0.000 0.000 0.262 19 G C -0.308 174.625 174.900 0.055 0.000 1.394 19 G CA -0.410 44.680 45.100 -0.017 0.000 1.044 19 G HN 1.290 nan 8.290 nan 0.000 0.553 20 Y N -3.336 116.941 120.300 -0.038 0.000 2.609 20 Y HA 0.680 5.230 4.550 -0.000 0.000 0.342 20 Y C -0.157 175.715 175.900 -0.047 0.000 1.058 20 Y CA -1.355 56.723 58.100 -0.037 0.000 1.055 20 Y CB 0.663 39.105 38.460 -0.031 0.000 1.292 20 Y HN 0.397 nan 8.280 nan 0.000 0.476 21 T N 1.701 116.323 114.554 0.114 0.000 2.769 21 T HA 0.077 4.427 4.350 -0.000 0.000 0.293 21 T C 0.827 175.575 174.700 0.080 0.000 0.931 21 T CA -0.249 61.865 62.100 0.024 0.000 1.139 21 T CB 0.178 69.076 68.868 0.051 0.000 0.881 21 T HN 0.910 nan 8.240 nan 0.000 0.532 22 c N 2.801 121.347 118.600 -0.090 0.000 2.413 22 c HA 0.310 4.880 4.570 -0.000 0.000 0.276 22 c C 1.700 175.817 174.090 0.045 0.000 1.236 22 c CA 0.562 56.866 56.329 -0.042 0.000 1.735 22 c CB -1.595 40.813 42.510 -0.170 0.000 2.031 22 c HN 1.229 nan 8.230 nan 0.000 0.474 23 G N -0.986 107.819 108.800 0.008 0.000 2.841 23 G HA2 0.434 4.394 3.960 -0.000 0.000 0.684 23 G HA3 0.434 4.394 3.960 -0.000 0.000 0.684 23 G C -0.502 174.398 174.900 -0.000 0.000 1.273 23 G CA -0.465 44.647 45.100 0.019 0.000 0.811 23 G HN 1.069 nan 8.290 nan 0.000 0.631 24 A N 2.364 125.192 122.820 0.013 0.000 2.563 24 A HA 0.438 4.758 4.320 -0.000 0.000 0.256 24 A C 1.493 179.079 177.584 0.004 0.000 1.056 24 A CA 1.180 53.227 52.037 0.018 0.000 0.775 24 A CB -0.321 18.695 19.000 0.026 0.000 0.973 24 A HN 1.999 nan 8.150 nan 0.000 0.516 25 N N 1.186 119.884 118.700 -0.003 0.000 2.714 25 N HA -0.192 4.547 4.740 -0.000 0.000 0.250 25 N C 0.863 176.346 175.510 -0.045 0.000 1.117 25 N CA 1.591 54.629 53.050 -0.020 0.000 0.719 25 N CB -1.830 36.657 38.487 0.001 0.000 1.081 25 N HN 1.068 nan 8.380 nan 0.000 0.557 26 T N -4.053 110.466 114.554 -0.059 0.000 3.113 26 T HA 0.215 4.565 4.350 -0.000 0.000 0.256 26 T C 0.844 175.476 174.700 -0.113 0.000 1.131 26 T CA 0.404 62.473 62.100 -0.053 0.000 1.074 26 T CB 0.425 69.280 68.868 -0.020 0.000 0.944 26 T HN 0.044 nan 8.240 nan 0.000 0.516 27 V N 3.580 123.361 119.914 -0.221 0.000 2.320 27 V HA 0.287 4.407 4.120 -0.000 0.000 0.257 27 V C -1.527 174.246 176.094 -0.536 0.000 0.996 27 V CA -1.688 60.315 62.300 -0.495 0.000 0.928 27 V CB 1.098 32.611 31.823 -0.517 0.000 1.169 27 V HN 0.168 nan 8.190 nan 0.000 0.475 28 P HA -0.182 nan 4.420 nan 0.000 0.221 28 P C 1.076 178.325 177.300 -0.086 0.000 1.145 28 P CA 1.487 64.504 63.100 -0.137 0.000 0.795 28 P CB 0.083 31.773 31.700 -0.015 0.000 0.775 29 Y N -1.160 119.163 120.300 0.038 0.000 2.523 29 Y HA 0.351 4.901 4.550 -0.000 0.000 0.279 29 Y C 1.262 177.197 175.900 0.058 0.000 1.139 29 Y CA -1.061 57.067 58.100 0.047 0.000 1.296 29 Y CB -1.439 37.045 38.460 0.039 0.000 1.045 29 Y HN -0.125 nan 8.280 nan 0.000 0.538 30 Q N 2.750 122.444 119.800 -0.176 0.000 2.313 30 Q HA 0.410 4.750 4.340 -0.000 0.000 0.266 30 Q C -0.433 175.651 176.000 0.141 0.000 0.989 30 Q CA -0.339 55.454 55.803 -0.016 0.000 0.890 30 Q CB 1.179 29.790 28.738 -0.211 0.000 1.200 30 Q HN 0.357 nan 8.270 nan 0.000 0.396 31 V N 0.854 120.896 119.914 0.212 0.000 3.046 31 V HA 0.859 4.979 4.120 -0.000 0.000 0.316 31 V C -0.807 175.466 176.094 0.299 0.000 1.104 31 V CA -0.640 61.793 62.300 0.223 0.000 1.006 31 V CB 2.087 33.985 31.823 0.126 0.000 1.058 31 V HN 0.742 nan 8.190 nan 0.000 0.440 32 S N 2.767 118.551 115.700 0.140 0.000 2.478 32 S HA 0.699 5.169 4.470 -0.000 0.000 0.312 32 S C -0.734 173.773 174.600 -0.155 0.000 1.094 32 S CA -0.753 57.464 58.200 0.028 0.000 1.081 32 S CB 0.704 63.702 63.200 -0.337 0.000 1.007 32 S HN 0.815 nan 8.310 nan 0.000 0.475 33 L N 5.236 126.242 121.223 -0.361 0.000 2.276 33 L HA 0.519 4.859 4.340 -0.000 0.000 0.286 33 L C 0.643 177.123 176.870 -0.650 0.000 1.061 33 L CA -0.634 53.865 54.840 -0.568 0.000 0.807 33 L CB 0.887 42.392 42.059 -0.923 0.000 1.177 33 L HN 0.680 nan 8.230 nan 0.000 0.429 38 G N 0.524 109.160 108.800 -0.273 0.000 2.213 38 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.226 38 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.226 38 G C -0.195 174.761 174.900 0.094 0.000 0.992 38 G CA 0.621 45.688 45.100 -0.055 0.000 0.632 38 G HN 2.001 nan 8.290 nan 0.000 0.511 39 Y N -2.437 117.840 120.300 -0.039 0.000 2.732 39 Y HA 0.680 5.230 4.550 -0.000 0.000 0.342 39 Y C -0.488 175.426 175.900 0.022 0.000 1.203 39 Y CA -1.427 56.655 58.100 -0.030 0.000 1.092 39 Y CB 0.038 38.478 38.460 -0.034 0.000 1.345 39 Y HN 0.463 nan 8.280 nan 0.000 0.458 40 H N 2.186 121.251 119.070 -0.009 0.000 2.803 40 H HA 0.364 4.920 4.556 -0.000 0.000 0.330 40 H C -0.078 175.301 175.328 0.085 0.000 1.057 40 H CA 0.382 56.360 56.048 -0.116 0.000 1.458 40 H CB 0.593 30.238 29.762 -0.196 0.000 1.470 40 H HN 0.669 nan 8.280 nan 0.000 0.560 41 F N 0.914 120.435 119.950 -0.716 0.000 2.876 41 F HA 0.444 4.971 4.527 -0.000 0.000 0.344 41 F C -0.617 174.918 175.800 -0.440 0.000 1.029 41 F CA -0.691 57.062 58.000 -0.411 0.000 1.154 41 F CB 0.057 38.916 39.000 -0.236 0.000 1.040 41 F HN 0.492 nan 8.300 nan 0.000 0.576 42 c N 0.536 118.394 118.600 -1.236 0.000 3.312 42 c HA 0.743 5.313 4.570 -0.000 0.000 0.332 42 c C 0.596 174.458 174.090 -0.381 0.000 1.340 42 c CA -0.551 55.405 56.329 -0.623 0.000 1.265 42 c CB 1.147 43.341 42.510 -0.527 0.000 1.563 42 c HN 0.714 nan 8.230 nan 0.000 0.471 43 G N -0.095 108.686 108.800 -0.031 0.000 2.613 43 G HA2 0.838 4.798 3.960 -0.000 0.000 0.303 43 G HA3 0.838 4.798 3.960 -0.000 0.000 0.303 43 G C -0.262 174.660 174.900 0.038 0.000 1.312 43 G CA 0.179 45.359 45.100 0.133 0.000 1.036 43 G HN 1.486 nan 8.290 nan 0.000 0.513 44 G N -1.906 106.954 108.800 0.101 0.000 2.506 44 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 44 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 44 G C -1.384 173.602 174.900 0.143 0.000 1.425 44 G CA -0.292 44.861 45.100 0.088 0.000 0.788 44 G HN 0.916 nan 8.290 nan 0.000 0.490 45 S N -0.720 115.068 115.700 0.146 0.000 2.538 45 S HA 0.552 5.022 4.470 -0.000 0.000 0.288 45 S C -0.939 173.761 174.600 0.166 0.000 1.108 45 S CA -0.518 57.798 58.200 0.193 0.000 0.971 45 S CB 1.808 65.105 63.200 0.161 0.000 1.041 45 S HN 0.786 nan 8.310 nan 0.000 0.483 46 L N 4.651 125.988 121.223 0.190 0.000 2.281 46 L HA 0.473 4.813 4.340 -0.000 0.000 0.285 46 L C 0.606 177.559 176.870 0.140 0.000 1.074 46 L CA 0.086 55.021 54.840 0.159 0.000 0.817 46 L CB 0.149 42.300 42.059 0.154 0.000 1.168 46 L HN 0.826 nan 8.230 nan 0.000 0.434 47 I N 1.101 121.751 120.570 0.132 0.000 3.941 47 I HA 0.412 4.582 4.170 -0.000 0.000 0.321 47 I C -0.152 176.020 176.117 0.092 0.000 1.284 47 I CA -0.157 61.197 61.300 0.091 0.000 1.226 47 I CB -0.166 37.874 38.000 0.067 0.000 1.045 47 I HN 0.705 nan 8.210 nan 0.000 0.420 48 N N -0.505 118.275 118.700 0.134 0.000 3.261 48 N HA 0.066 4.805 4.740 -0.000 0.000 0.248 48 N C 0.399 175.991 175.510 0.136 0.000 1.498 48 N CA -0.088 53.038 53.050 0.128 0.000 0.884 48 N CB 0.584 39.152 38.487 0.135 0.000 1.428 48 N HN -0.095 nan 8.380 nan 0.000 0.517 49 S N -1.260 114.505 115.700 0.109 0.000 2.465 49 S HA -0.193 4.277 4.470 -0.000 0.000 0.241 49 S C 0.737 175.371 174.600 0.057 0.000 1.000 49 S CA 1.310 59.556 58.200 0.077 0.000 0.964 49 S CB -0.506 62.728 63.200 0.056 0.000 0.763 49 S HN 0.644 nan 8.310 nan 0.000 0.512 50 Q N -1.326 118.527 119.800 0.088 0.000 2.189 50 Q HA 0.288 4.628 4.340 -0.000 0.000 0.223 50 Q C -1.086 174.766 176.000 -0.248 0.000 0.828 50 Q CA -0.240 55.517 55.803 -0.076 0.000 0.967 50 Q CB 0.626 29.296 28.738 -0.114 0.000 1.139 50 Q HN 0.621 nan 8.270 nan 0.000 0.497 51 W N 0.251 121.554 121.300 0.005 0.000 2.819 51 W HA 0.583 5.243 4.660 -0.000 0.000 0.337 51 W C -0.774 175.754 176.519 0.016 0.000 1.077 51 W CA -0.652 56.694 57.345 0.001 0.000 1.226 51 W CB 1.398 30.846 29.460 -0.019 0.000 1.419 51 W HN -0.362 nan 8.180 nan 0.000 0.502 52 V N 2.973 123.048 119.914 0.268 0.000 2.735 52 V HA 0.596 4.716 4.120 -0.000 0.000 0.310 52 V C -0.683 175.525 176.094 0.191 0.000 1.061 52 V CA -1.138 61.270 62.300 0.180 0.000 0.913 52 V CB 1.945 33.830 31.823 0.104 0.000 1.005 52 V HN 0.289 nan 8.190 nan 0.000 0.428 53 V N 3.029 123.033 119.914 0.150 0.000 2.513 53 V HA 0.805 4.925 4.120 -0.000 0.000 0.299 53 V C 0.082 176.239 176.094 0.104 0.000 1.035 53 V CA 0.023 62.405 62.300 0.137 0.000 0.889 53 V CB 1.677 33.574 31.823 0.122 0.000 0.988 53 V HN 0.962 nan 8.190 nan 0.000 0.440 54 S N 2.401 118.154 115.700 0.087 0.000 2.880 54 S HA 0.867 5.337 4.470 -0.000 0.000 0.308 54 S C -0.788 173.817 174.600 0.009 0.000 1.195 54 S CA 0.104 58.327 58.200 0.039 0.000 0.866 54 S CB 1.684 64.888 63.200 0.007 0.000 1.254 54 S HN 1.178 nan 8.310 nan 0.000 0.571 55 A N 0.653 123.439 122.820 -0.057 0.000 2.310 55 A HA 0.747 5.067 4.320 -0.000 0.000 0.299 55 A C 1.152 178.633 177.584 -0.171 0.000 1.147 55 A CA 0.157 52.132 52.037 -0.104 0.000 0.818 55 A CB 0.469 19.371 19.000 -0.163 0.000 1.096 55 A HN 1.356 nan 8.150 nan 0.000 0.495 56 A N 1.219 123.895 122.820 -0.239 0.000 1.972 56 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 56 A C 1.717 179.064 177.584 -0.396 0.000 1.169 56 A CA 1.766 53.537 52.037 -0.444 0.000 0.635 56 A CB -0.935 17.456 19.000 -1.015 0.000 0.810 56 A HN 1.088 nan 8.150 nan 0.000 0.446 57 H N -2.397 116.515 119.070 -0.263 0.000 2.563 57 H HA 0.041 4.597 4.556 -0.000 0.000 0.272 57 H C 1.111 176.485 175.328 0.077 0.000 1.005 57 H CA 1.085 57.128 56.048 -0.007 0.000 1.171 57 H CB -0.537 29.299 29.762 0.124 0.000 1.351 57 H HN 0.387 nan 8.280 nan 0.000 0.602 58 c N 0.950 119.409 118.600 -0.235 0.000 2.791 58 c HA 0.099 4.669 4.570 -0.000 0.000 0.270 58 c C 0.806 174.965 174.090 0.114 0.000 1.257 58 c CA -0.678 55.623 56.329 -0.047 0.000 1.699 58 c CB -1.959 40.490 42.510 -0.101 0.000 1.904 58 c HN 0.600 nan 8.230 nan 0.000 0.603 59 Y N 3.047 123.335 120.300 -0.020 0.000 2.702 59 Y HA 0.274 4.824 4.550 -0.000 0.000 0.336 59 Y C 0.292 176.162 175.900 -0.050 0.000 1.235 59 Y CA 1.024 59.118 58.100 -0.010 0.000 1.492 59 Y CB 0.149 38.589 38.460 -0.032 0.000 1.308 59 Y HN 0.279 nan 8.280 nan 0.000 0.589 60 K N 3.113 122.717 120.400 -1.326 0.000 2.587 60 K HA 0.383 4.703 4.320 -0.000 0.000 0.276 60 K C -1.421 174.579 176.600 -0.999 0.000 0.956 60 K CA -0.589 55.080 56.287 -1.031 0.000 0.857 60 K CB 1.280 33.309 32.500 -0.785 0.000 1.431 60 K HN 0.724 nan 8.250 nan 0.000 0.420 61 S N 0.434 115.791 115.700 -0.571 0.000 2.586 61 S HA 0.577 5.047 4.470 -0.000 0.000 0.274 61 S C 0.681 175.144 174.600 -0.228 0.000 1.281 61 S CA 0.283 58.310 58.200 -0.288 0.000 1.035 61 S CB 1.227 64.369 63.200 -0.097 0.000 0.962 61 S HN 1.203 nan 8.310 nan 0.000 0.512 62 G N 1.513 110.225 108.800 -0.147 0.000 2.256 62 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.272 62 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.272 62 G C -0.211 174.610 174.900 -0.130 0.000 1.076 62 G CA -0.117 44.910 45.100 -0.122 0.000 0.882 62 G HN 0.810 nan 8.290 nan 0.000 0.497 63 I N 0.075 120.578 120.570 -0.111 0.000 2.474 63 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 63 I C 0.658 176.737 176.117 -0.063 0.000 1.048 63 I CA -0.161 61.105 61.300 -0.056 0.000 1.383 63 I CB 1.534 39.525 38.000 -0.015 0.000 1.412 63 I HN 0.348 nan 8.210 nan 0.000 0.531 64 Q N 5.826 125.579 119.800 -0.077 0.000 2.331 64 Q HA 0.466 4.806 4.340 -0.000 0.000 0.267 64 Q C -1.628 174.302 176.000 -0.117 0.000 1.006 64 Q CA -0.716 55.027 55.803 -0.101 0.000 0.818 64 Q CB 2.126 30.776 28.738 -0.146 0.000 1.276 64 Q HN 0.475 nan 8.270 nan 0.000 0.450 65 V N 4.771 124.639 119.914 -0.076 0.000 2.432 65 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 65 V C -0.123 175.958 176.094 -0.023 0.000 1.043 65 V CA -0.392 61.873 62.300 -0.058 0.000 0.925 65 V CB 1.257 33.067 31.823 -0.022 0.000 0.985 65 V HN 0.733 nan 8.190 nan 0.000 0.466 66 R N 5.440 125.916 120.500 -0.039 0.000 2.310 66 R HA 0.653 4.993 4.340 -0.000 0.000 0.324 66 R C -0.966 175.404 176.300 0.115 0.000 0.955 66 R CA -0.500 55.634 56.100 0.056 0.000 0.830 66 R CB 1.380 31.593 30.300 -0.144 0.000 1.154 66 R HN 0.589 nan 8.270 nan 0.000 0.458 70 E N 0.405 120.705 120.200 0.166 0.000 2.313 70 E HA 0.421 4.771 4.350 -0.000 0.000 0.272 70 E C 0.064 176.852 176.600 0.313 0.000 1.038 70 E CA -0.219 56.299 56.400 0.197 0.000 0.863 70 E CB 2.622 32.387 29.700 0.110 0.000 1.060 70 E HN 0.212 nan 8.360 nan 0.000 0.402 71 D N 0.786 121.341 120.400 0.259 0.000 3.106 71 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 71 D C -0.188 176.319 176.300 0.345 0.000 1.540 71 D CA -0.097 54.076 54.000 0.289 0.000 1.389 71 D CB 0.262 41.146 40.800 0.140 0.000 1.080 71 D HN 0.240 nan 8.370 nan 0.000 0.270 72 N N 1.272 120.076 118.700 0.173 0.000 2.406 72 N HA 0.097 4.837 4.740 -0.000 0.000 0.251 72 N C 1.141 176.656 175.510 0.009 0.000 1.069 72 N CA -0.108 53.012 53.050 0.117 0.000 0.947 72 N CB 0.704 39.236 38.487 0.074 0.000 1.111 72 N HN 0.444 nan 8.380 nan 0.000 0.497 73 I N 0.225 120.709 120.570 -0.143 0.000 3.334 73 I HA 0.059 4.229 4.170 -0.000 0.000 0.282 73 I C 0.292 176.323 176.117 -0.143 0.000 1.313 73 I CA 0.508 61.635 61.300 -0.288 0.000 1.396 73 I CB -0.093 37.506 38.000 -0.668 0.000 1.054 73 I HN 0.200 nan 8.210 nan 0.000 0.495 74 N N 0.748 119.411 118.700 -0.062 0.000 2.187 74 N HA 0.277 5.016 4.740 -0.000 0.000 0.212 74 N C -0.518 174.996 175.510 0.006 0.000 1.152 74 N CA 0.231 53.267 53.050 -0.024 0.000 0.872 74 N CB 1.961 40.441 38.487 -0.012 0.000 1.025 74 N HN 0.161 nan 8.380 nan 0.000 0.514 75 V N 1.278 121.202 119.914 0.017 0.000 2.623 75 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 75 V C 0.032 176.148 176.094 0.036 0.000 1.054 75 V CA -0.874 61.442 62.300 0.027 0.000 0.882 75 V CB 2.665 34.503 31.823 0.026 0.000 1.002 75 V HN -0.266 nan 8.190 nan 0.000 0.424 76 V N 4.612 124.546 119.914 0.034 0.000 2.421 76 V HA 0.143 4.262 4.120 -0.000 0.000 0.271 76 V C 1.097 177.193 176.094 0.004 0.000 1.031 76 V CA 0.373 62.685 62.300 0.021 0.000 1.032 76 V CB 0.448 32.273 31.823 0.004 0.000 1.009 76 V HN 1.014 nan 8.190 nan 0.000 0.477 77 E N 3.470 123.672 120.200 0.004 0.000 2.415 77 E HA 0.249 4.599 4.350 -0.000 0.000 0.197 77 E C 1.638 178.230 176.600 -0.013 0.000 1.007 77 E CA 0.628 57.029 56.400 0.003 0.000 0.890 77 E CB 0.627 30.339 29.700 0.019 0.000 0.891 77 E HN 1.028 nan 8.360 nan 0.000 0.496 78 G N 1.397 110.176 108.800 -0.036 0.000 2.192 78 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.193 78 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.193 78 G C 0.520 175.389 174.900 -0.052 0.000 0.999 78 G CA -0.082 44.989 45.100 -0.047 0.000 0.659 78 G HN 0.142 nan 8.290 nan 0.000 0.503 79 N N 0.519 119.192 118.700 -0.045 0.000 2.170 79 N HA 0.187 4.927 4.740 -0.000 0.000 0.222 79 N C 0.038 175.519 175.510 -0.049 0.000 1.218 79 N CA 0.125 53.153 53.050 -0.037 0.000 0.889 79 N CB 0.881 39.364 38.487 -0.008 0.000 1.083 79 N HN 0.535 nan 8.380 nan 0.000 0.520 80 E N 1.006 121.146 120.200 -0.100 0.000 2.373 80 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 80 E C -0.175 176.284 176.600 -0.234 0.000 1.073 80 E CA 0.246 56.563 56.400 -0.138 0.000 0.894 80 E CB 0.966 30.520 29.700 -0.243 0.000 1.008 80 E HN 0.018 nan 8.360 nan 0.000 0.420 81 Q N 1.476 121.204 119.800 -0.120 0.000 2.269 81 Q HA 0.345 4.685 4.340 -0.000 0.000 0.263 81 Q C -1.213 174.884 176.000 0.161 0.000 0.983 81 Q CA -0.215 55.540 55.803 -0.080 0.000 0.777 81 Q CB 1.462 30.196 28.738 -0.006 0.000 1.273 81 Q HN 0.499 nan 8.270 nan 0.000 0.440 82 F N 4.103 124.035 119.950 -0.030 0.000 2.388 82 F HA 0.556 5.083 4.527 -0.000 0.000 0.358 82 F C 0.104 175.881 175.800 -0.039 0.000 1.122 82 F CA -0.913 57.063 58.000 -0.039 0.000 1.056 82 F CB 1.023 39.998 39.000 -0.042 0.000 1.155 82 F HN 0.272 nan 8.300 nan 0.000 0.461 83 I N 2.975 123.627 120.570 0.136 0.000 2.499 83 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 83 I C -0.194 175.924 176.117 0.001 0.000 1.048 83 I CA -0.700 60.628 61.300 0.047 0.000 1.062 83 I CB 2.273 40.284 38.000 0.019 0.000 1.238 83 I HN 0.477 nan 8.210 nan 0.000 0.426 84 S N 4.397 120.088 115.700 -0.015 0.000 2.592 84 S HA 0.687 5.157 4.470 -0.000 0.000 0.271 84 S C 0.172 174.737 174.600 -0.057 0.000 1.326 84 S CA -0.817 57.360 58.200 -0.039 0.000 1.024 84 S CB 1.636 64.814 63.200 -0.037 0.000 0.921 84 S HN 0.700 nan 8.310 nan 0.000 0.527 85 A N 1.448 124.230 122.820 -0.063 0.000 2.388 85 A HA 0.519 4.839 4.320 -0.000 0.000 0.257 85 A C 1.167 178.704 177.584 -0.078 0.000 1.095 85 A CA -0.193 51.796 52.037 -0.079 0.000 0.791 85 A CB 0.141 19.106 19.000 -0.059 0.000 1.029 85 A HN 1.316 nan 8.150 nan 0.000 0.489 86 S N 0.830 116.465 115.700 -0.110 0.000 2.502 86 S HA 0.267 4.737 4.470 -0.000 0.000 0.215 86 S C 0.394 174.952 174.600 -0.071 0.000 1.009 86 S CA 0.395 58.541 58.200 -0.090 0.000 0.908 86 S CB -0.024 63.106 63.200 -0.116 0.000 0.801 86 S HN 0.769 nan 8.310 nan 0.000 0.505 87 K N 0.311 120.660 120.400 -0.085 0.000 2.572 87 K HA 0.486 4.806 4.320 -0.000 0.000 0.263 87 K C -1.895 174.713 176.600 0.014 0.000 0.932 87 K CA -0.236 56.035 56.287 -0.026 0.000 0.838 87 K CB 1.895 34.373 32.500 -0.036 0.000 1.366 87 K HN 0.093 nan 8.250 nan 0.000 0.425 88 S N 3.193 118.952 115.700 0.100 0.000 2.500 88 S HA 0.615 5.085 4.470 -0.000 0.000 0.301 88 S C -0.821 173.893 174.600 0.189 0.000 1.092 88 S CA -0.679 57.622 58.200 0.167 0.000 1.030 88 S CB 0.880 64.231 63.200 0.251 0.000 1.031 88 S HN 0.453 nan 8.310 nan 0.000 0.483 89 I N 2.776 123.482 120.570 0.227 0.000 2.493 89 I HA 0.300 4.470 4.170 -0.000 0.000 0.279 89 I C -0.657 175.633 176.117 0.289 0.000 1.045 89 I CA -0.696 60.748 61.300 0.240 0.000 1.106 89 I CB 1.531 39.688 38.000 0.262 0.000 1.216 89 I HN 0.254 nan 8.210 nan 0.000 0.459 90 V N 5.102 125.121 119.914 0.175 0.000 2.649 90 V HA 0.082 4.202 4.120 -0.000 0.000 0.292 90 V C 0.733 176.913 176.094 0.144 0.000 1.055 90 V CA -0.345 62.022 62.300 0.112 0.000 1.023 90 V CB 0.968 32.773 31.823 -0.031 0.000 0.992 90 V HN 0.603 nan 8.190 nan 0.000 0.480 91 H N 7.968 126.994 119.070 -0.073 0.000 3.064 91 H HA 0.006 4.562 4.556 -0.000 0.000 0.329 91 H C -1.366 173.874 175.328 -0.147 0.000 1.020 91 H CA -0.848 54.965 56.048 -0.392 0.000 1.402 91 H CB 1.507 30.892 29.762 -0.629 0.000 1.379 91 H HN 0.427 nan 8.280 nan 0.000 0.594 92 P HA -0.111 nan 4.420 nan 0.000 0.218 92 P C 0.667 177.981 177.300 0.024 0.000 1.146 92 P CA 1.040 64.043 63.100 -0.162 0.000 0.813 92 P CB 0.372 31.940 31.700 -0.220 0.000 0.778 93 S N -1.929 113.914 115.700 0.238 0.000 2.575 93 S HA 0.097 4.567 4.470 -0.000 0.000 0.237 93 S C 0.273 174.982 174.600 0.181 0.000 0.975 93 S CA -0.679 57.648 58.200 0.212 0.000 0.960 93 S CB -0.943 62.382 63.200 0.208 0.000 0.822 93 S HN 0.199 nan 8.310 nan 0.000 0.472 94 Y N 3.387 123.737 120.300 0.084 0.000 2.717 94 Y HA 0.068 4.618 4.550 -0.000 0.000 0.330 94 Y C 0.305 176.204 175.900 -0.001 0.000 1.217 94 Y CA 0.253 58.361 58.100 0.013 0.000 1.506 94 Y CB 0.322 38.790 38.460 0.014 0.000 1.268 94 Y HN 0.085 nan 8.280 nan 0.000 0.561 95 N N 3.811 122.103 118.700 -0.680 0.000 2.479 95 N HA 0.044 4.783 4.740 -0.000 0.000 0.261 95 N C 0.186 175.147 175.510 -0.916 0.000 0.979 95 N CA 0.173 52.860 53.050 -0.604 0.000 0.930 95 N CB 1.505 39.821 38.487 -0.286 0.000 1.172 95 N HN 0.815 nan 8.380 nan 0.000 0.499 96 S N 2.920 118.122 115.700 -0.831 0.000 2.474 96 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 96 S C 1.069 175.496 174.600 -0.290 0.000 0.997 96 S CA 0.564 58.448 58.200 -0.527 0.000 0.949 96 S CB 0.077 63.153 63.200 -0.206 0.000 0.766 96 S HN 0.496 nan 8.310 nan 0.000 0.517 97 N N 1.704 120.245 118.700 -0.264 0.000 2.336 97 N HA 0.007 4.747 4.740 -0.000 0.000 0.177 97 N C 1.834 177.208 175.510 -0.226 0.000 1.018 97 N CA 1.863 54.799 53.050 -0.191 0.000 0.878 97 N CB -0.368 38.040 38.487 -0.131 0.000 0.997 97 N HN 0.807 nan 8.380 nan 0.000 0.433 98 T N -2.158 112.250 114.554 -0.244 0.000 2.990 98 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 98 T C 0.799 175.314 174.700 -0.308 0.000 1.041 98 T CA -0.125 61.826 62.100 -0.249 0.000 1.010 98 T CB 0.397 69.183 68.868 -0.137 0.000 1.003 98 T HN -0.057 nan 8.240 nan 0.000 0.499 99 L N 1.093 122.155 121.223 -0.269 0.000 4.560 99 L HA -0.145 4.195 4.340 -0.000 0.000 0.415 99 L C 0.284 177.189 176.870 0.058 0.000 1.123 99 L CA 0.314 55.100 54.840 -0.089 0.000 0.991 99 L CB -2.709 39.233 42.059 -0.196 0.000 2.127 99 L HN 0.656 nan 8.230 nan 0.000 0.765 100 N N 1.022 119.711 118.700 -0.019 0.000 2.492 100 N HA 0.106 4.846 4.740 -0.000 0.000 0.262 100 N C 0.589 176.147 175.510 0.080 0.000 1.202 100 N CA 0.613 53.691 53.050 0.048 0.000 0.926 100 N CB 0.109 38.597 38.487 0.001 0.000 1.078 100 N HN 0.449 nan 8.380 nan 0.000 0.454 101 N N 1.030 119.781 118.700 0.084 0.000 2.758 101 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 101 N C -1.501 173.996 175.510 -0.021 0.000 1.076 101 N CA 0.310 53.312 53.050 -0.080 0.000 0.696 101 N CB -0.841 37.512 38.487 -0.223 0.000 0.979 101 N HN 0.596 nan 8.380 nan 0.000 0.550 102 D N 1.262 121.712 120.400 0.082 0.000 2.545 102 D HA 0.354 4.994 4.640 -0.000 0.000 0.227 102 D C -0.366 175.878 176.300 -0.092 0.000 1.150 102 D CA 0.236 54.296 54.000 0.099 0.000 1.046 102 D CB -0.012 40.943 40.800 0.257 0.000 1.098 102 D HN 0.481 nan 8.370 nan 0.000 0.502 103 I N 1.907 122.352 120.570 -0.209 0.000 2.827 103 I HA 0.443 4.612 4.170 -0.000 0.000 0.298 103 I C -1.820 174.280 176.117 -0.027 0.000 1.235 103 I CA -0.937 60.266 61.300 -0.162 0.000 1.021 103 I CB 1.827 39.610 38.000 -0.361 0.000 1.259 103 I HN 0.164 nan 8.210 nan 0.000 0.427 104 M N 7.513 127.175 119.600 0.103 0.000 2.421 104 M HA 0.531 5.011 4.480 -0.000 0.000 0.287 104 M C -2.335 174.119 176.300 0.257 0.000 1.183 104 M CA -0.619 54.806 55.300 0.208 0.000 0.916 104 M CB 2.281 34.942 32.600 0.102 0.000 1.701 104 M HN 0.527 nan 8.290 nan 0.000 0.470 105 L N 4.791 126.201 121.223 0.311 0.000 2.325 105 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 105 L C -1.076 175.981 176.870 0.311 0.000 1.023 105 L CA -0.752 54.264 54.840 0.292 0.000 0.811 105 L CB 2.064 44.242 42.059 0.198 0.000 1.249 105 L HN 0.684 nan 8.230 nan 0.000 0.431 106 I N 2.998 123.738 120.570 0.284 0.000 2.447 106 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 106 I C -0.403 175.651 176.117 -0.105 0.000 1.023 106 I CA -0.595 60.767 61.300 0.103 0.000 1.083 106 I CB 2.101 40.135 38.000 0.056 0.000 1.245 106 I HN 0.502 nan 8.210 nan 0.000 0.434 107 K N 6.899 127.031 120.400 -0.447 0.000 2.156 107 K HA 0.599 4.919 4.320 -0.000 0.000 0.271 107 K C -0.944 175.366 176.600 -0.485 0.000 0.995 107 K CA -0.578 55.128 56.287 -0.968 0.000 0.890 107 K CB 1.155 32.819 32.500 -1.394 0.000 1.073 107 K HN 0.549 nan 8.250 nan 0.000 0.454 108 L N 4.595 125.566 121.223 -0.420 0.000 2.395 108 L HA 0.187 4.526 4.340 -0.000 0.000 0.269 108 L C 1.423 178.173 176.870 -0.200 0.000 1.133 108 L CA -0.304 54.401 54.840 -0.225 0.000 0.812 108 L CB 0.914 42.883 42.059 -0.149 0.000 1.125 108 L HN 0.731 nan 8.230 nan 0.000 0.452 109 K N 0.694 121.017 120.400 -0.127 0.000 2.147 109 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 109 K C 0.450 177.001 176.600 -0.082 0.000 1.049 109 K CA 1.030 57.258 56.287 -0.098 0.000 0.936 109 K CB 0.082 32.544 32.500 -0.064 0.000 0.722 109 K HN 0.772 nan 8.250 nan 0.000 0.446 110 S N -0.920 114.737 115.700 -0.072 0.000 2.569 110 S HA 0.626 5.096 4.470 -0.000 0.000 0.280 110 S C -0.732 173.838 174.600 -0.050 0.000 1.111 110 S CA -1.200 56.969 58.200 -0.052 0.000 0.887 110 S CB 2.073 65.254 63.200 -0.032 0.000 1.095 110 S HN 0.131 nan 8.310 nan 0.000 0.476 111 A N 1.358 124.157 122.820 -0.035 0.000 2.477 111 A HA 0.647 4.967 4.320 -0.000 0.000 0.246 111 A C 0.779 178.358 177.584 -0.008 0.000 1.078 111 A CA 0.005 52.030 52.037 -0.020 0.000 0.770 111 A CB -0.615 18.383 19.000 -0.004 0.000 1.011 111 A HN 1.665 nan 8.150 nan 0.000 0.494 112 A N 2.148 124.970 122.820 0.003 0.000 2.351 112 A HA 0.508 4.828 4.320 -0.000 0.000 0.257 112 A C 0.764 178.358 177.584 0.016 0.000 1.087 112 A CA 0.265 52.310 52.037 0.014 0.000 0.798 112 A CB 0.181 19.198 19.000 0.029 0.000 1.033 112 A HN 1.308 nan 8.150 nan 0.000 0.488 113 S N 1.797 117.503 115.700 0.011 0.000 2.399 113 S HA 0.435 4.905 4.470 -0.000 0.000 0.301 113 S C -0.209 174.402 174.600 0.017 0.000 1.093 113 S CA -0.534 57.672 58.200 0.010 0.000 1.077 113 S CB -0.834 62.365 63.200 -0.001 0.000 0.980 113 S HN 0.480 nan 8.310 nan 0.000 0.494 114 L N 7.177 128.414 121.223 0.024 0.000 2.367 114 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 114 L C 0.854 177.738 176.870 0.024 0.000 1.129 114 L CA -0.296 54.562 54.840 0.030 0.000 0.839 114 L CB 0.149 42.230 42.059 0.037 0.000 1.133 114 L HN 0.781 nan 8.230 nan 0.000 0.453 115 N N 0.154 118.869 118.700 0.025 0.000 3.418 115 N HA 0.157 4.896 4.740 -0.000 0.000 0.316 115 N C 0.407 175.931 175.510 0.023 0.000 1.601 115 N CA -0.324 52.737 53.050 0.019 0.000 0.805 115 N CB 1.013 39.507 38.487 0.011 0.000 1.873 115 N HN 0.373 nan 8.380 nan 0.000 0.615 116 S N -0.406 115.304 115.700 0.018 0.000 2.447 116 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 116 S C 1.307 175.918 174.600 0.018 0.000 1.006 116 S CA 0.549 58.761 58.200 0.019 0.000 0.957 116 S CB -0.395 62.814 63.200 0.014 0.000 0.773 116 S HN 0.516 nan 8.310 nan 0.000 0.507 117 R N -0.040 120.470 120.500 0.016 0.000 2.365 117 R HA 0.365 4.705 4.340 -0.000 0.000 0.223 117 R C -0.763 175.548 176.300 0.019 0.000 0.899 117 R CA 0.094 56.201 56.100 0.013 0.000 1.059 117 R CB 0.849 31.156 30.300 0.011 0.000 1.086 117 R HN 0.260 nan 8.270 nan 0.000 0.522 118 V N 1.221 121.152 119.914 0.029 0.000 2.419 118 V HA 0.650 4.770 4.120 -0.000 0.000 0.287 118 V C -0.711 175.418 176.094 0.058 0.000 1.017 118 V CA -0.761 61.565 62.300 0.044 0.000 0.844 118 V CB 1.348 33.196 31.823 0.041 0.000 1.011 118 V HN 0.199 nan 8.190 nan 0.000 0.429 119 A N 3.485 126.355 122.820 0.083 0.000 2.556 119 A HA 0.951 5.271 4.320 -0.000 0.000 0.294 119 A C -0.118 177.559 177.584 0.155 0.000 1.091 119 A CA -0.370 51.730 52.037 0.104 0.000 0.704 119 A CB 2.066 21.127 19.000 0.102 0.000 1.300 119 A HN 0.941 nan 8.150 nan 0.000 0.406 120 S N 0.078 115.854 115.700 0.128 0.000 2.632 120 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 120 S C -0.259 174.398 174.600 0.096 0.000 1.260 120 S CA -0.346 57.928 58.200 0.125 0.000 1.010 120 S CB 1.046 64.297 63.200 0.086 0.000 0.965 120 S HN 1.289 nan 8.310 nan 0.000 0.534 121 I N 1.159 121.740 120.570 0.019 0.000 2.493 121 I HA 0.486 4.656 4.170 -0.000 0.000 0.298 121 I C -0.156 175.907 176.117 -0.091 0.000 0.998 121 I CA -0.233 60.979 61.300 -0.146 0.000 1.137 121 I CB 1.903 39.596 38.000 -0.511 0.000 1.310 121 I HN 0.794 nan 8.210 nan 0.000 0.445 122 S N 6.513 122.160 115.700 -0.088 0.000 2.580 122 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 122 S C -0.092 174.476 174.600 -0.053 0.000 1.329 122 S CA -0.555 57.614 58.200 -0.052 0.000 1.036 122 S CB 0.463 63.639 63.200 -0.040 0.000 0.919 122 S HN 0.479 nan 8.310 nan 0.000 0.515 123 L N 2.941 124.148 121.223 -0.027 0.000 2.439 123 L HA 0.376 4.715 4.340 -0.000 0.000 0.261 123 L C -2.146 174.718 176.870 -0.010 0.000 1.153 123 L CA -2.117 52.717 54.840 -0.010 0.000 0.808 123 L CB 0.155 42.217 42.059 0.004 0.000 1.126 123 L HN 0.359 nan 8.230 nan 0.000 0.460 124 P HA 0.159 nan 4.420 nan 0.000 0.274 124 P C -0.664 176.634 177.300 -0.003 0.000 1.231 124 P CA -0.358 62.738 63.100 -0.007 0.000 0.790 124 P CB 0.833 32.532 31.700 -0.001 0.000 0.951 128 c N 2.094 120.665 118.600 -0.048 0.000 2.534 128 c HA 0.874 5.444 4.570 -0.000 0.000 0.385 128 c C 1.486 175.512 174.090 -0.106 0.000 1.264 128 c CA 0.209 56.493 56.329 -0.075 0.000 2.342 128 c CB 0.089 42.559 42.510 -0.067 0.000 2.564 128 c HN 1.131 nan 8.230 nan 0.000 0.603 129 A N 2.441 125.160 122.820 -0.168 0.000 2.287 129 A HA 0.675 4.995 4.320 -0.000 0.000 0.273 129 A C 0.402 177.876 177.584 -0.182 0.000 1.091 129 A CA -0.080 51.847 52.037 -0.183 0.000 0.817 129 A CB 0.289 19.140 19.000 -0.250 0.000 1.069 129 A HN 1.106 nan 8.150 nan 0.000 0.492 133 G N 0.448 109.207 108.800 -0.068 0.000 2.284 133 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.230 133 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.230 133 G C 0.608 175.470 174.900 -0.063 0.000 1.021 133 G CA 0.633 45.698 45.100 -0.058 0.000 0.619 133 G HN 1.808 nan 8.290 nan 0.000 0.510 134 T N 2.070 116.578 114.554 -0.077 0.000 2.902 134 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 134 T C 0.433 175.090 174.700 -0.072 0.000 1.012 134 T CA 0.754 62.808 62.100 -0.076 0.000 1.151 134 T CB 1.367 70.175 68.868 -0.099 0.000 0.946 134 T HN 0.594 nan 8.240 nan 0.000 0.542 135 Q N 1.987 121.759 119.800 -0.047 0.000 2.286 135 Q HA 0.366 4.706 4.340 -0.000 0.000 0.257 135 Q C -1.076 174.905 176.000 -0.031 0.000 0.941 135 Q CA -0.479 55.306 55.803 -0.029 0.000 0.912 135 Q CB 0.336 29.073 28.738 -0.002 0.000 1.192 135 Q HN 0.766 nan 8.270 nan 0.000 0.410 136 c N 3.188 121.772 118.600 -0.027 0.000 2.848 136 c HA 0.630 5.200 4.570 -0.000 0.000 0.317 136 c C -1.021 173.072 174.090 0.005 0.000 1.260 136 c CA -0.991 55.322 56.329 -0.027 0.000 1.656 136 c CB 1.335 43.807 42.510 -0.062 0.000 2.174 136 c HN 0.880 nan 8.230 nan 0.000 0.479 137 L N 2.353 123.586 121.223 0.017 0.000 2.305 137 L HA 0.726 5.066 4.340 -0.000 0.000 0.284 137 L C -0.837 176.044 176.870 0.017 0.000 1.013 137 L CA -0.016 54.847 54.840 0.039 0.000 0.819 137 L CB 0.371 42.477 42.059 0.078 0.000 1.227 137 L HN 0.588 nan 8.230 nan 0.000 0.417 138 I N 4.205 124.768 120.570 -0.012 0.000 2.441 138 I HA 0.654 4.824 4.170 -0.000 0.000 0.295 138 I C -0.272 175.807 176.117 -0.064 0.000 0.994 138 I CA -0.366 60.921 61.300 -0.022 0.000 1.144 138 I CB 2.011 40.000 38.000 -0.018 0.000 1.314 138 I HN 0.758 nan 8.210 nan 0.000 0.445 139 S N 3.183 118.842 115.700 -0.069 0.000 2.588 139 S HA 0.997 5.467 4.470 -0.000 0.000 0.275 139 S C -0.586 173.898 174.600 -0.194 0.000 1.130 139 S CA -0.748 57.341 58.200 -0.185 0.000 0.855 139 S CB 2.442 65.493 63.200 -0.248 0.000 1.116 139 S HN 1.123 nan 8.310 nan 0.000 0.472 140 G N -0.197 108.404 108.800 -0.332 0.000 2.338 140 G HA2 0.408 4.368 3.960 -0.000 0.000 0.295 140 G HA3 0.408 4.368 3.960 -0.000 0.000 0.295 140 G C -1.407 173.291 174.900 -0.336 0.000 1.461 140 G CA -0.804 44.128 45.100 -0.279 0.000 0.817 140 G HN 0.641 nan 8.290 nan 0.000 0.556 141 W N 1.318 122.589 121.300 -0.048 0.000 3.151 141 W HA 0.397 5.057 4.660 -0.000 0.000 0.424 141 W C 1.019 177.587 176.519 0.081 0.000 1.012 141 W CA -0.146 57.134 57.345 -0.109 0.000 2.018 141 W CB 0.845 30.028 29.460 -0.461 0.000 1.087 141 W HN 0.795 nan 8.180 nan 0.000 0.740 142 G N 1.148 110.120 108.800 0.285 0.000 2.621 142 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.271 142 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.271 142 G C -0.010 174.929 174.900 0.065 0.000 1.236 142 G CA -0.447 44.835 45.100 0.305 0.000 0.958 142 G HN -0.005 nan 8.290 nan 0.000 0.512 143 N N -1.015 117.574 118.700 -0.185 0.000 2.353 143 N HA 0.004 4.744 4.740 -0.000 0.000 0.248 143 N C 1.440 176.809 175.510 -0.234 0.000 1.240 143 N CA 0.876 53.584 53.050 -0.569 0.000 0.862 143 N CB 0.884 39.056 38.487 -0.526 0.000 1.086 143 N HN 0.468 nan 8.380 nan 0.000 0.453 144 T N -0.742 113.681 114.554 -0.218 0.000 3.054 144 T HA 0.231 4.581 4.350 -0.000 0.000 0.255 144 T C 0.141 174.789 174.700 -0.087 0.000 1.035 144 T CA 0.007 62.041 62.100 -0.110 0.000 0.941 144 T CB 0.054 68.875 68.868 -0.077 0.000 1.026 144 T HN 0.255 nan 8.240 nan 0.000 0.533 145 K N 1.683 122.018 120.400 -0.108 0.000 2.270 145 K HA 0.438 4.758 4.320 -0.000 0.000 0.255 145 K C 0.676 177.248 176.600 -0.046 0.000 0.936 145 K CA -0.183 56.064 56.287 -0.066 0.000 0.809 145 K CB 2.071 34.533 32.500 -0.063 0.000 1.131 145 K HN 0.214 nan 8.250 nan 0.000 0.427 146 S N -0.091 115.596 115.700 -0.023 0.000 2.486 146 S HA 0.012 4.481 4.470 -0.000 0.000 0.220 146 S C 0.828 175.429 174.600 0.001 0.000 1.011 146 S CA 0.161 58.357 58.200 -0.006 0.000 0.921 146 S CB 0.210 63.411 63.200 0.002 0.000 0.785 146 S HN 0.387 nan 8.310 nan 0.000 0.517 147 S N 0.992 116.691 115.700 -0.002 0.000 2.668 147 S HA 0.719 5.189 4.470 -0.000 0.000 0.244 147 S C 0.270 174.872 174.600 0.003 0.000 1.140 147 S CA -0.263 57.939 58.200 0.005 0.000 1.134 147 S CB 0.631 63.835 63.200 0.006 0.000 0.954 147 S HN 0.876 nan 8.310 nan 0.000 0.490 148 G N 0.415 109.213 108.800 -0.002 0.000 2.356 148 G HA2 0.449 4.409 3.960 -0.000 0.000 0.281 148 G HA3 0.449 4.409 3.960 -0.000 0.000 0.281 148 G C -1.637 173.256 174.900 -0.013 0.000 1.246 148 G CA -0.473 44.627 45.100 0.000 0.000 0.889 148 G HN 0.072 nan 8.290 nan 0.000 0.486 149 T N 0.330 114.880 114.554 -0.006 0.000 2.928 149 T HA 0.691 5.041 4.350 -0.000 0.000 0.296 149 T C -0.982 173.703 174.700 -0.025 0.000 1.000 149 T CA -0.170 61.917 62.100 -0.021 0.000 0.989 149 T CB 1.419 70.346 68.868 0.098 0.000 1.005 149 T HN 1.143 nan 8.240 nan 0.000 0.442 150 S N 2.893 118.504 115.700 -0.149 0.000 2.545 150 S HA 0.464 4.933 4.470 -0.000 0.000 0.259 150 S C -1.764 172.731 174.600 -0.175 0.000 1.092 150 S CA -0.594 57.568 58.200 -0.064 0.000 1.054 150 S CB 0.270 63.445 63.200 -0.041 0.000 1.146 150 S HN 0.564 nan 8.310 nan 0.000 0.447 151 Y N 4.978 125.312 120.300 0.056 0.000 2.326 151 Y HA 0.487 5.036 4.550 -0.000 0.000 0.337 151 Y C -1.498 174.445 175.900 0.071 0.000 1.023 151 Y CA -1.462 56.683 58.100 0.075 0.000 1.143 151 Y CB 1.018 39.532 38.460 0.089 0.000 1.183 151 Y HN 0.481 nan 8.280 nan 0.000 0.485 152 P HA 0.144 nan 4.420 nan 0.000 0.276 152 P C -0.548 176.875 177.300 0.205 0.000 1.244 152 P CA -0.281 62.911 63.100 0.154 0.000 0.801 152 P CB 1.781 33.544 31.700 0.105 0.000 1.006 153 D N -0.464 120.034 120.400 0.163 0.000 2.355 153 D HA 0.047 4.687 4.640 -0.000 0.000 0.206 153 D C 0.795 177.241 176.300 0.243 0.000 1.010 153 D CA 0.650 54.735 54.000 0.142 0.000 0.875 153 D CB 0.474 41.322 40.800 0.080 0.000 0.966 153 D HN 0.257 nan 8.370 nan 0.000 0.512 154 V N -0.408 119.652 119.914 0.245 0.000 2.834 154 V HA 0.439 4.558 4.120 -0.000 0.000 0.313 154 V C 0.056 176.228 176.094 0.129 0.000 1.060 154 V CA -1.266 61.185 62.300 0.252 0.000 0.989 154 V CB 1.889 33.778 31.823 0.110 0.000 1.041 154 V HN -0.160 nan 8.190 nan 0.000 0.459 155 L N 3.133 124.307 121.223 -0.081 0.000 2.455 155 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 155 L C 0.214 176.839 176.870 -0.408 0.000 1.174 155 L CA 0.680 55.128 54.840 -0.652 0.000 0.869 155 L CB -0.041 41.596 42.059 -0.704 0.000 1.130 155 L HN 0.727 nan 8.230 nan 0.000 0.474 156 K N 3.857 123.987 120.400 -0.449 0.000 2.156 156 K HA 0.509 4.829 4.320 -0.000 0.000 0.254 156 K C -1.034 175.308 176.600 -0.429 0.000 0.950 156 K CA -0.397 55.680 56.287 -0.349 0.000 0.849 156 K CB 1.665 34.024 32.500 -0.235 0.000 1.100 156 K HN 0.606 nan 8.250 nan 0.000 0.434 157 c N 1.833 120.067 118.600 -0.609 0.000 2.614 157 c HA 0.708 5.278 4.570 -0.000 0.000 0.320 157 c C -0.972 172.700 174.090 -0.697 0.000 1.200 157 c CA -0.801 55.099 56.329 -0.715 0.000 1.700 157 c CB 1.282 43.207 42.510 -0.975 0.000 2.275 157 c HN 0.751 nan 8.230 nan 0.000 0.492 158 L N 3.038 124.080 121.223 -0.301 0.000 2.543 158 L HA 0.530 4.870 4.340 -0.000 0.000 0.265 158 L C -1.237 175.686 176.870 0.088 0.000 0.945 158 L CA -0.185 54.629 54.840 -0.042 0.000 0.869 158 L CB 1.264 43.324 42.059 0.003 0.000 1.294 158 L HN 0.472 nan 8.230 nan 0.000 0.405 159 K N 3.977 124.501 120.400 0.207 0.000 2.227 159 K HA 0.860 5.180 4.320 -0.000 0.000 0.280 159 K C -0.765 175.966 176.600 0.218 0.000 1.041 159 K CA -0.244 56.152 56.287 0.182 0.000 0.905 159 K CB 1.666 34.281 32.500 0.190 0.000 1.068 159 K HN 0.750 nan 8.250 nan 0.000 0.470 160 A N 4.728 127.615 122.820 0.113 0.000 2.549 160 A HA 0.661 4.981 4.320 -0.000 0.000 0.297 160 A C -2.741 174.789 177.584 -0.090 0.000 1.061 160 A CA -1.401 50.651 52.037 0.024 0.000 0.690 160 A CB 1.960 20.976 19.000 0.027 0.000 1.287 160 A HN 0.411 nan 8.150 nan 0.000 0.402 161 P HA 0.535 nan 4.420 nan 0.000 0.287 161 P C -0.674 176.548 177.300 -0.130 0.000 1.270 161 P CA -0.405 62.603 63.100 -0.153 0.000 0.844 161 P CB 1.140 32.738 31.700 -0.169 0.000 1.068 162 I N 2.200 122.711 120.570 -0.099 0.000 2.529 162 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 162 I C 0.722 176.809 176.117 -0.050 0.000 1.082 162 I CA -0.230 61.031 61.300 -0.065 0.000 1.406 162 I CB 0.193 38.088 38.000 -0.175 0.000 1.405 162 I HN 0.124 nan 8.210 nan 0.000 0.548 163 L N 4.719 125.944 121.223 0.003 0.000 2.313 163 L HA 0.436 4.776 4.340 -0.000 0.000 0.268 163 L C 0.444 177.324 176.870 0.015 0.000 1.010 163 L CA -0.837 53.998 54.840 -0.008 0.000 0.814 163 L CB 1.712 43.764 42.059 -0.011 0.000 1.304 163 L HN 0.626 nan 8.230 nan 0.000 0.441 164 S N -1.332 114.372 115.700 0.006 0.000 2.579 164 S HA 0.019 4.489 4.470 -0.000 0.000 0.275 164 S C 0.420 175.040 174.600 0.033 0.000 1.345 164 S CA -0.644 57.564 58.200 0.014 0.000 1.031 164 S CB 0.897 64.101 63.200 0.007 0.000 0.892 164 S HN 0.576 nan 8.310 nan 0.000 0.529 165 D N 2.099 122.524 120.400 0.042 0.000 2.133 165 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 165 D C 2.080 178.406 176.300 0.043 0.000 0.997 165 D CA 1.743 55.775 54.000 0.054 0.000 0.840 165 D CB -0.746 40.087 40.800 0.056 0.000 0.947 165 D HN 0.627 nan 8.370 nan 0.000 0.452 166 S N 0.298 116.018 115.700 0.033 0.000 2.392 166 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 166 S C 2.164 176.781 174.600 0.028 0.000 1.041 166 S CA 1.179 59.397 58.200 0.029 0.000 1.026 166 S CB -0.293 62.920 63.200 0.022 0.000 0.845 166 S HN 0.207 nan 8.310 nan 0.000 0.465 167 S N 0.212 115.927 115.700 0.024 0.000 2.387 167 S HA -0.150 4.320 4.470 -0.000 0.000 0.230 167 S C 2.010 176.623 174.600 0.021 0.000 1.035 167 S CA 1.285 59.497 58.200 0.020 0.000 1.014 167 S CB -0.431 62.777 63.200 0.013 0.000 0.836 167 S HN 0.640 nan 8.310 nan 0.000 0.466 168 c N 0.888 119.500 118.600 0.020 0.000 2.518 168 c HA 0.192 4.762 4.570 -0.000 0.000 0.283 168 c C 2.490 176.607 174.090 0.043 0.000 1.351 168 c CA -0.133 56.201 56.329 0.009 0.000 1.745 168 c CB -0.658 41.831 42.510 -0.035 0.000 2.107 168 c HN 0.566 nan 8.230 nan 0.000 0.502 169 K N 0.884 121.315 120.400 0.053 0.000 2.057 169 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 169 K C 2.239 178.874 176.600 0.058 0.000 1.049 169 K CA 1.505 57.833 56.287 0.069 0.000 0.931 169 K CB -0.404 32.133 32.500 0.061 0.000 0.714 169 K HN 0.390 nan 8.250 nan 0.000 0.440 170 S N 0.695 116.421 115.700 0.044 0.000 2.378 170 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 170 S C 1.733 176.356 174.600 0.038 0.000 1.052 170 S CA 1.876 60.097 58.200 0.036 0.000 1.084 170 S CB -0.158 63.060 63.200 0.030 0.000 0.950 170 S HN 0.445 nan 8.310 nan 0.000 0.440 171 A N -0.118 122.730 122.820 0.047 0.000 2.430 171 A HA 0.533 4.853 4.320 -0.000 0.000 0.243 171 A C 0.778 178.405 177.584 0.072 0.000 1.254 171 A CA 0.140 52.207 52.037 0.049 0.000 0.914 171 A CB -0.061 18.968 19.000 0.047 0.000 0.998 171 A HN 0.421 nan 8.150 nan 0.000 0.515 172 S N -0.197 115.562 115.700 0.098 0.000 2.549 172 S HA 0.256 4.726 4.470 -0.000 0.000 0.279 172 S C 1.038 175.691 174.600 0.088 0.000 1.321 172 S CA 0.084 58.385 58.200 0.168 0.000 1.054 172 S CB 0.686 64.029 63.200 0.237 0.000 0.899 172 S HN 0.339 nan 8.310 nan 0.000 0.497 173 S N 3.452 119.174 115.700 0.036 0.000 2.556 173 S HA 0.312 4.781 4.470 -0.000 0.000 0.216 173 S C -0.501 173.761 174.600 -0.563 0.000 0.970 173 S CA -0.103 57.921 58.200 -0.294 0.000 0.912 173 S CB -0.103 62.815 63.200 -0.470 0.000 0.790 173 S HN 0.646 nan 8.310 nan 0.000 0.504 174 F N 0.702 120.680 119.950 0.046 0.000 2.598 174 F HA 0.512 5.039 4.527 -0.000 0.000 0.327 174 F C 0.227 176.053 175.800 0.044 0.000 1.057 174 F CA -1.507 56.470 58.000 -0.038 0.000 0.957 174 F CB 0.549 39.391 39.000 -0.264 0.000 1.278 174 F HN -0.144 nan 8.300 nan 0.000 0.484 175 I N 3.019 123.698 120.570 0.181 0.000 2.648 175 I HA 0.087 4.256 4.170 -0.000 0.000 0.284 175 I C -0.022 176.242 176.117 0.244 0.000 1.153 175 I CA 0.329 61.717 61.300 0.147 0.000 1.426 175 I CB 0.204 38.247 38.000 0.071 0.000 1.381 175 I HN 0.396 nan 8.210 nan 0.000 0.571 176 I N 5.924 126.633 120.570 0.231 0.000 2.411 176 I HA 0.156 4.326 4.170 -0.000 0.000 0.284 176 I C 0.645 176.859 176.117 0.162 0.000 1.012 176 I CA -0.420 61.035 61.300 0.259 0.000 1.119 176 I CB 1.790 39.919 38.000 0.214 0.000 1.261 176 I HN 0.625 nan 8.210 nan 0.000 0.448 177 T N 0.883 115.531 114.554 0.157 0.000 2.849 177 T HA 0.164 4.514 4.350 -0.000 0.000 0.276 177 T C 1.269 176.030 174.700 0.102 0.000 0.971 177 T CA -0.208 61.957 62.100 0.108 0.000 0.949 177 T CB 1.422 70.346 68.868 0.093 0.000 1.093 177 T HN 0.577 nan 8.240 nan 0.000 0.545 178 S N -0.019 115.725 115.700 0.073 0.000 2.555 178 S HA -0.031 4.438 4.470 -0.000 0.000 0.230 178 S C 1.076 175.722 174.600 0.075 0.000 0.978 178 S CA 0.051 58.289 58.200 0.063 0.000 0.934 178 S CB -0.603 62.615 63.200 0.030 0.000 0.766 178 S HN 0.693 nan 8.310 nan 0.000 0.533 179 N N 0.908 119.665 118.700 0.095 0.000 2.268 179 N HA 0.356 5.096 4.740 -0.000 0.000 0.204 179 N C -0.342 175.293 175.510 0.208 0.000 1.124 179 N CA 0.287 53.419 53.050 0.136 0.000 0.838 179 N CB 0.200 38.780 38.487 0.156 0.000 0.994 179 N HN 0.534 nan 8.380 nan 0.000 0.489 180 M N 0.158 119.866 119.600 0.180 0.000 2.619 180 M HA 0.472 4.952 4.480 -0.000 0.000 0.297 180 M C -1.172 175.248 176.300 0.199 0.000 1.229 180 M CA -1.055 54.328 55.300 0.139 0.000 0.860 180 M CB 2.546 35.215 32.600 0.116 0.000 1.741 180 M HN -0.062 nan 8.290 nan 0.000 0.462 181 F N -0.720 119.274 119.950 0.074 0.000 2.643 181 F HA 0.798 5.325 4.527 -0.000 0.000 0.314 181 F C -1.475 174.362 175.800 0.061 0.000 1.096 181 F CA -1.477 56.556 58.000 0.056 0.000 0.953 181 F CB 0.872 39.904 39.000 0.053 0.000 1.345 181 F HN 0.610 nan 8.300 nan 0.000 0.468 182 c N 2.789 121.592 118.600 0.338 0.000 2.319 182 c HA 0.914 5.483 4.570 -0.000 0.000 0.335 182 c C -0.222 174.050 174.090 0.304 0.000 1.274 182 c CA 0.261 56.703 56.329 0.188 0.000 1.806 182 c CB -0.447 42.116 42.510 0.088 0.000 2.329 182 c HN 1.150 nan 8.230 nan 0.000 0.524 183 A N 5.660 128.635 122.820 0.258 0.000 2.599 183 A HA 0.601 4.921 4.320 -0.000 0.000 0.281 183 A C -1.452 176.190 177.584 0.096 0.000 1.137 183 A CA -0.356 51.775 52.037 0.156 0.000 0.767 183 A CB 0.244 19.300 19.000 0.093 0.000 1.266 183 A HN 0.821 nan 8.150 nan 0.000 0.420 184 Y N 2.105 122.432 120.300 0.044 0.000 2.304 184 Y HA 0.348 4.898 4.550 -0.000 0.000 0.328 184 Y C 1.324 177.241 175.900 0.028 0.000 1.123 184 Y CA -0.417 57.703 58.100 0.033 0.000 1.218 184 Y CB 1.124 39.602 38.460 0.030 0.000 1.207 184 Y HN 0.612 nan 8.280 nan 0.000 0.495 185 L N 1.766 123.069 121.223 0.135 0.000 2.313 185 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 185 L C 1.999 178.924 176.870 0.092 0.000 1.119 185 L CA 0.781 55.674 54.840 0.089 0.000 0.809 185 L CB -0.090 42.004 42.059 0.057 0.000 0.933 185 L HN 0.694 nan 8.230 nan 0.000 0.449 186 E N 1.341 121.610 120.200 0.116 0.000 2.437 186 E HA 0.085 4.435 4.350 -0.000 0.000 0.189 186 E C 0.565 177.206 176.600 0.068 0.000 1.054 186 E CA 0.466 56.914 56.400 0.079 0.000 0.874 186 E CB -0.019 29.721 29.700 0.068 0.000 1.011 186 E HN 0.221 nan 8.360 nan 0.000 0.474 187 G N 2.230 111.086 108.800 0.092 0.000 3.391 187 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.675 187 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.675 187 G C -0.676 174.243 174.900 0.032 0.000 0.899 187 G CA 0.131 45.272 45.100 0.069 0.000 0.755 187 G HN 0.325 nan 8.290 nan 0.000 0.475 188 K N 0.560 120.942 120.400 -0.030 0.000 7.012 188 K HA -0.033 4.287 4.320 -0.000 0.000 0.677 188 K C -0.258 176.423 176.600 0.135 0.000 2.516 188 K CA 1.618 57.901 56.287 -0.007 0.000 1.841 188 K CB -0.073 32.304 32.500 -0.205 0.000 1.900 188 K HN 1.173 nan 8.250 nan 0.000 0.293 189 D N -0.217 120.248 120.400 0.109 0.000 2.807 189 D HA 0.205 4.844 4.640 -0.000 0.000 0.279 189 D C -1.015 175.341 176.300 0.093 0.000 1.247 189 D CA 0.203 54.280 54.000 0.128 0.000 0.749 189 D CB 1.056 41.911 40.800 0.091 0.000 1.264 189 D HN 0.353 nan 8.370 nan 0.000 0.421 190 S N -0.280 115.490 115.700 0.117 0.000 2.681 190 S HA 0.792 5.262 4.470 -0.000 0.000 0.270 190 S C 0.168 174.801 174.600 0.056 0.000 1.209 190 S CA -0.430 57.828 58.200 0.097 0.000 0.988 190 S CB 1.529 64.828 63.200 0.164 0.000 1.006 190 S HN 0.774 nan 8.310 nan 0.000 0.558 191 c N -0.636 118.001 118.600 0.062 0.000 3.276 191 c HA 0.440 5.010 4.570 -0.000 0.000 0.370 191 c C -1.266 172.890 174.090 0.110 0.000 1.624 191 c CA -0.602 55.762 56.329 0.058 0.000 1.179 191 c CB 0.597 43.120 42.510 0.022 0.000 1.909 191 c HN 1.031 nan 8.230 nan 0.000 0.434 192 Q N 0.739 120.616 119.800 0.128 0.000 2.283 192 Q HA 0.376 4.715 4.340 -0.000 0.000 0.301 192 Q C 1.071 177.256 176.000 0.308 0.000 1.063 192 Q CA 1.628 57.557 55.803 0.209 0.000 0.952 192 Q CB 0.228 29.102 28.738 0.227 0.000 1.166 192 Q HN 1.423 nan 8.270 nan 0.000 0.381 193 G N 2.549 111.538 108.800 0.315 0.000 2.254 193 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 193 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 193 G C 0.431 175.552 174.900 0.369 0.000 1.003 193 G CA 0.175 45.510 45.100 0.390 0.000 0.622 193 G HN 0.669 nan 8.290 nan 0.000 0.507 194 D N 1.074 121.631 120.400 0.261 0.000 2.333 194 D HA 0.203 4.843 4.640 -0.000 0.000 0.208 194 D C 1.399 177.800 176.300 0.168 0.000 0.984 194 D CA 0.747 54.870 54.000 0.206 0.000 0.873 194 D CB 0.067 40.954 40.800 0.144 0.000 0.935 194 D HN 0.370 nan 8.370 nan 0.000 0.521 195 S N -0.376 115.424 115.700 0.166 0.000 2.573 195 S HA 0.257 4.727 4.470 -0.000 0.000 0.297 195 S C 1.585 176.207 174.600 0.036 0.000 1.280 195 S CA 0.891 59.173 58.200 0.136 0.000 1.061 195 S CB 0.790 64.117 63.200 0.212 0.000 0.812 195 S HN 0.484 nan 8.310 nan 0.000 0.500 196 G N 2.132 110.951 108.800 0.030 0.000 2.253 196 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.251 196 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.251 196 G C 0.460 175.399 174.900 0.065 0.000 0.998 196 G CA 0.001 45.102 45.100 0.002 0.000 0.621 196 G HN 1.158 nan 8.290 nan 0.000 0.524 197 G N 1.086 109.946 108.800 0.101 0.000 2.667 197 G HA2 0.539 4.499 3.960 -0.000 0.000 0.250 197 G HA3 0.539 4.499 3.960 -0.000 0.000 0.250 197 G C -1.709 173.271 174.900 0.132 0.000 1.212 197 G CA -0.016 45.156 45.100 0.120 0.000 0.874 197 G HN 0.409 nan 8.290 nan 0.000 0.561 198 P HA 0.346 nan 4.420 nan 0.000 0.281 198 P C -0.890 176.467 177.300 0.095 0.000 1.249 198 P CA -0.434 62.749 63.100 0.138 0.000 0.810 198 P CB 1.935 33.773 31.700 0.230 0.000 1.008 199 V N 3.124 123.071 119.914 0.056 0.000 2.419 199 V HA 0.184 4.304 4.120 -0.000 0.000 0.287 199 V C 0.090 176.185 176.094 0.002 0.000 1.017 199 V CA -0.636 61.660 62.300 -0.008 0.000 0.844 199 V CB 1.836 33.617 31.823 -0.071 0.000 1.011 199 V HN 0.268 nan 8.190 nan 0.000 0.429 200 V N 4.149 124.059 119.914 -0.007 0.000 2.398 200 V HA 0.514 4.633 4.120 -0.000 0.000 0.286 200 V C -0.182 175.890 176.094 -0.036 0.000 1.026 200 V CA -0.306 61.966 62.300 -0.047 0.000 0.868 200 V CB 1.616 33.396 31.823 -0.072 0.000 0.982 200 V HN 0.977 nan 8.190 nan 0.000 0.443 201 c N 2.529 121.094 118.600 -0.058 0.000 2.431 201 c HA 0.569 5.139 4.570 -0.000 0.000 0.321 201 c C 0.880 174.938 174.090 -0.055 0.000 1.202 201 c CA -0.852 55.443 56.329 -0.058 0.000 1.398 201 c CB 0.648 43.104 42.510 -0.090 0.000 2.047 201 c HN 0.990 nan 8.230 nan 0.000 0.465 202 S N 1.109 116.786 115.700 -0.038 0.000 3.581 202 S HA -0.117 4.353 4.470 -0.000 0.000 0.354 202 S C 1.242 175.822 174.600 -0.034 0.000 1.059 202 S CA 1.714 59.895 58.200 -0.032 0.000 1.060 202 S CB -1.502 61.675 63.200 -0.040 0.000 0.908 202 S HN 2.545 nan 8.310 nan 0.000 0.475 203 G N -0.665 108.115 108.800 -0.034 0.000 2.155 203 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 203 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 203 G C 0.003 174.855 174.900 -0.080 0.000 0.983 203 G CA 0.962 46.035 45.100 -0.045 0.000 0.676 203 G HN 0.595 nan 8.290 nan 0.000 0.528 210 Q N 2.112 121.923 119.800 0.019 0.000 2.339 210 Q HA 0.479 4.819 4.340 -0.000 0.000 0.205 210 Q C 0.655 176.812 176.000 0.261 0.000 0.925 210 Q CA 0.896 56.733 55.803 0.056 0.000 0.898 210 Q CB 1.471 30.160 28.738 -0.083 0.000 1.013 210 Q HN 0.759 nan 8.270 nan 0.000 0.504 211 G N 0.032 109.002 108.800 0.283 0.000 2.694 211 G HA2 0.672 4.632 3.960 -0.000 0.000 0.290 211 G HA3 0.672 4.632 3.960 -0.000 0.000 0.290 211 G C -1.361 173.659 174.900 0.201 0.000 1.386 211 G CA -0.591 44.730 45.100 0.368 0.000 0.872 211 G HN 0.020 nan 8.290 nan 0.000 0.475 212 I N 0.736 121.422 120.570 0.194 0.000 2.466 212 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 212 I C -0.012 176.244 176.117 0.233 0.000 1.026 212 I CA -1.053 60.350 61.300 0.172 0.000 1.078 212 I CB 2.357 40.425 38.000 0.113 0.000 1.249 212 I HN 0.144 nan 8.210 nan 0.000 0.429 213 V N 5.190 125.263 119.914 0.265 0.000 2.475 213 V HA -0.056 4.064 4.120 -0.000 0.000 0.292 213 V C 0.886 177.033 176.094 0.088 0.000 1.003 213 V CA 0.813 63.242 62.300 0.215 0.000 1.120 213 V CB 0.682 32.626 31.823 0.203 0.000 0.937 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 5.141 120.787 115.700 -0.091 0.000 3.142 214 S HA 0.351 4.821 4.470 -0.000 0.000 0.223 214 S C 0.044 174.724 174.600 0.133 0.000 0.939 214 S CA 0.100 58.364 58.200 0.108 0.000 0.826 214 S CB 0.507 63.764 63.200 0.095 0.000 0.823 214 S HN 0.888 nan 8.310 nan 0.000 0.612 215 W N -0.246 120.889 121.300 -0.275 0.000 2.874 215 W HA 0.631 5.290 4.660 -0.000 0.000 0.403 215 W C -0.567 175.789 176.519 -0.272 0.000 1.144 215 W CA -0.485 56.699 57.345 -0.269 0.000 1.175 215 W CB 0.328 29.604 29.460 -0.306 0.000 1.483 215 W HN 0.583 nan 8.180 nan 0.000 0.591 216 G N 0.220 109.098 108.800 0.129 0.000 2.387 216 G HA2 0.399 4.359 3.960 -0.000 0.000 0.294 216 G HA3 0.399 4.359 3.960 -0.000 0.000 0.294 216 G C -1.913 173.093 174.900 0.177 0.000 1.509 216 G CA -0.902 44.190 45.100 -0.013 0.000 0.806 216 G HN 0.498 nan 8.290 nan 0.000 0.546 220 c N 0.960 119.582 118.600 0.036 0.000 3.359 220 c HA 0.787 5.357 4.570 -0.000 0.000 0.194 220 c C -0.468 173.640 174.090 0.029 0.000 1.659 220 c CA -0.585 55.760 56.329 0.027 0.000 1.338 220 c CB -0.837 41.684 42.510 0.019 0.000 2.109 220 c HN 0.582 nan 8.230 nan 0.000 0.518 221 Q N 0.427 120.254 119.800 0.044 0.000 2.852 221 Q HA 0.149 4.489 4.340 -0.000 0.000 0.250 221 Q C -1.054 174.976 176.000 0.049 0.000 0.988 221 Q CA -0.376 55.453 55.803 0.044 0.000 0.905 221 Q CB 1.101 29.867 28.738 0.047 0.000 1.896 221 Q HN 0.583 nan 8.270 nan 0.000 0.464 222 K N 1.768 122.195 120.400 0.045 0.000 2.485 222 K HA 0.034 4.354 4.320 -0.000 0.000 0.277 222 K C 0.292 176.920 176.600 0.047 0.000 0.990 222 K CA 0.617 56.932 56.287 0.047 0.000 0.994 222 K CB 0.270 32.792 32.500 0.038 0.000 0.906 222 K HN 0.630 nan 8.250 nan 0.000 0.488 223 N N 1.607 120.336 118.700 0.048 0.000 2.900 223 N HA -0.166 4.573 4.740 -0.000 0.000 0.240 223 N C -1.167 174.369 175.510 0.045 0.000 0.953 223 N CA 1.214 54.290 53.050 0.044 0.000 0.950 223 N CB -0.484 38.027 38.487 0.040 0.000 1.102 223 N HN 0.607 nan 8.380 nan 0.000 0.593 224 K N 0.458 120.886 120.400 0.046 0.000 2.679 224 K HA 0.326 4.646 4.320 -0.000 0.000 0.188 224 K C -2.396 174.213 176.600 0.014 0.000 1.055 224 K CA -1.064 55.246 56.287 0.039 0.000 1.006 224 K CB 2.329 34.864 32.500 0.058 0.000 1.317 224 K HN 0.143 nan 8.250 nan 0.000 0.584 225 P HA 0.096 nan 4.420 nan 0.000 0.277 225 P C 0.405 177.642 177.300 -0.104 0.000 1.271 225 P CA -0.198 62.897 63.100 -0.008 0.000 0.795 225 P CB 0.794 32.498 31.700 0.007 0.000 1.101 226 G N -0.587 108.159 108.800 -0.089 0.000 2.527 226 G HA2 0.422 4.382 3.960 -0.000 0.000 0.248 226 G HA3 0.422 4.382 3.960 -0.000 0.000 0.248 226 G C -0.650 173.894 174.900 -0.593 0.000 1.231 226 G CA -0.381 44.513 45.100 -0.343 0.000 0.838 226 G HN 0.329 nan 8.290 nan 0.000 0.570 227 V N 1.559 120.825 119.914 -1.080 0.000 2.459 227 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 227 V C -0.979 174.363 176.094 -1.252 0.000 1.029 227 V CA -0.588 61.034 62.300 -1.131 0.000 0.874 227 V CB 0.933 31.692 31.823 -1.772 0.000 0.985 227 V HN 0.641 nan 8.190 nan 0.000 0.438 228 Y N 0.730 120.591 120.300 -0.730 0.000 2.499 228 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 228 Y C 0.785 176.361 175.900 -0.539 0.000 0.987 228 Y CA -0.905 56.775 58.100 -0.701 0.000 1.044 228 Y CB 1.872 39.683 38.460 -1.082 0.000 1.245 228 Y HN 0.521 nan 8.280 nan 0.000 0.461 229 T N 2.621 117.136 114.554 -0.065 0.000 2.888 229 T HA 0.041 4.391 4.350 -0.000 0.000 0.301 229 T C 0.043 174.882 174.700 0.232 0.000 1.001 229 T CA -0.417 61.737 62.100 0.090 0.000 1.147 229 T CB 0.121 69.039 68.868 0.082 0.000 0.931 229 T HN 0.386 nan 8.240 nan 0.000 0.541 230 K N 4.165 124.792 120.400 0.379 0.000 2.171 230 K HA 0.190 4.510 4.320 -0.000 0.000 0.274 230 K C 1.068 177.936 176.600 0.447 0.000 1.110 230 K CA -0.343 56.249 56.287 0.509 0.000 0.952 230 K CB -0.098 32.647 32.500 0.409 0.000 1.309 230 K HN 0.390 nan 8.250 nan 0.000 0.414 231 V N 3.380 123.536 119.914 0.404 0.000 2.380 231 V HA -0.368 3.752 4.120 -0.000 0.000 0.251 231 V C 2.366 178.630 176.094 0.284 0.000 1.063 231 V CA 1.990 64.513 62.300 0.372 0.000 1.055 231 V CB -1.070 30.897 31.823 0.241 0.000 0.657 231 V HN 1.013 nan 8.190 nan 0.000 0.455 232 c N 0.364 119.063 118.600 0.164 0.000 2.409 232 c HA -0.091 4.478 4.570 -0.000 0.000 0.288 232 c C 2.170 176.278 174.090 0.031 0.000 1.395 232 c CA 0.740 57.115 56.329 0.076 0.000 1.792 232 c CB -1.714 40.809 42.510 0.021 0.000 1.847 232 c HN 0.582 nan 8.230 nan 0.000 0.534 233 N N -0.268 118.415 118.700 -0.028 0.000 2.412 233 N HA 0.095 4.835 4.740 -0.000 0.000 0.184 233 N C 0.678 175.948 175.510 -0.401 0.000 1.101 233 N CA 0.827 53.717 53.050 -0.266 0.000 0.881 233 N CB -0.287 37.920 38.487 -0.468 0.000 0.969 233 N HN 0.762 nan 8.380 nan 0.000 0.459 234 Y N -1.110 119.271 120.300 0.135 0.000 2.481 234 Y HA 0.249 4.799 4.550 -0.000 0.000 0.247 234 Y C 1.836 177.889 175.900 0.254 0.000 1.151 234 Y CA -0.261 57.980 58.100 0.235 0.000 1.238 234 Y CB 0.173 38.804 38.460 0.284 0.000 1.179 234 Y HN -0.211 nan 8.280 nan 0.000 0.524 235 V N -0.536 119.525 119.914 0.244 0.000 2.380 235 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 235 V C 2.485 178.651 176.094 0.120 0.000 1.063 235 V CA 2.381 64.773 62.300 0.152 0.000 1.055 235 V CB -0.735 31.137 31.823 0.081 0.000 0.657 235 V HN 0.496 nan 8.190 nan 0.000 0.455 236 S N -1.275 114.506 115.700 0.134 0.000 2.356 236 S HA -0.275 4.194 4.470 -0.000 0.000 0.223 236 S C 1.674 176.359 174.600 0.142 0.000 1.032 236 S CA 1.956 60.220 58.200 0.106 0.000 1.005 236 S CB -0.501 62.760 63.200 0.103 0.000 0.867 236 S HN 0.747 nan 8.310 nan 0.000 0.449 237 W N 1.869 123.211 121.300 0.071 0.000 2.358 237 W HA -0.020 4.640 4.660 -0.000 0.000 0.303 237 W C 1.755 178.284 176.519 0.016 0.000 1.208 237 W CA 1.407 58.794 57.345 0.071 0.000 1.274 237 W CB -0.548 29.026 29.460 0.190 0.000 1.138 237 W HN 0.317 nan 8.180 nan 0.000 0.515 238 I N 0.865 121.398 120.570 -0.062 0.000 2.142 238 I HA -0.359 3.811 4.170 -0.000 0.000 0.240 238 I C 2.471 178.337 176.117 -0.418 0.000 1.078 238 I CA 1.837 62.913 61.300 -0.374 0.000 1.343 238 I CB -0.651 37.300 38.000 -0.081 0.000 1.046 238 I HN -0.058 nan 8.210 nan 0.000 0.405 239 K N 0.368 120.632 120.400 -0.226 0.000 2.026 239 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 239 K C 2.182 178.634 176.600 -0.247 0.000 1.048 239 K CA 1.462 57.620 56.287 -0.216 0.000 0.929 239 K CB -0.202 32.233 32.500 -0.109 0.000 0.713 239 K HN 0.405 nan 8.250 nan 0.000 0.439 240 Q N -0.069 119.605 119.800 -0.211 0.000 2.084 240 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 240 Q C 2.147 177.982 176.000 -0.276 0.000 0.978 240 Q CA 1.787 57.480 55.803 -0.183 0.000 0.844 240 Q CB -0.157 28.520 28.738 -0.100 0.000 0.898 240 Q HN 0.301 nan 8.270 nan 0.000 0.426 241 T N 2.004 116.279 114.554 -0.466 0.000 2.708 241 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 241 T C 1.984 176.355 174.700 -0.550 0.000 1.037 241 T CA 1.531 63.308 62.100 -0.539 0.000 1.146 241 T CB -0.327 67.993 68.868 -0.913 0.000 0.865 241 T HN 0.474 nan 8.240 nan 0.000 0.435 242 I N 0.128 120.222 120.570 -0.793 0.000 2.546 242 I HA 0.095 4.265 4.170 -0.000 0.000 0.255 242 I C 2.601 178.492 176.117 -0.377 0.000 1.163 242 I CA 1.160 61.855 61.300 -1.009 0.000 1.457 242 I CB -0.568 36.584 38.000 -1.413 0.000 1.092 242 I HN 0.109 nan 8.210 nan 0.000 0.434 243 A N 0.947 123.601 122.820 -0.277 0.000 2.014 243 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 243 A C 2.279 179.825 177.584 -0.064 0.000 1.163 243 A CA 1.672 53.632 52.037 -0.128 0.000 0.652 243 A CB -0.525 18.405 19.000 -0.116 0.000 0.808 243 A HN 0.517 nan 8.150 nan 0.000 0.449 244 S N -0.102 115.550 115.700 -0.079 0.000 2.556 244 S HA 0.167 4.637 4.470 -0.000 0.000 0.216 244 S C 0.504 175.122 174.600 0.030 0.000 0.970 244 S CA -0.454 57.731 58.200 -0.025 0.000 0.912 244 S CB -0.039 63.138 63.200 -0.040 0.000 0.790 244 S HN 0.577 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.751 118.700 0.085 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.175 53.050 0.208 0.000 0.885 245 N CB 0.000 38.679 38.487 0.320 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667