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 1nc6_1_A 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 SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP 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 0.000 176.096 176.117 -0.035 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 17 V N 4.066 123.974 119.914 -0.009 0.000 2.427 17 V HA 0.720 4.840 4.120 0.001 0.000 0.286 17 V C 1.141 177.236 176.094 0.003 0.000 1.034 17 V CA 0.489 62.783 62.300 -0.010 0.000 0.893 17 V CB 1.353 33.174 31.823 -0.003 0.000 0.982 17 V HN 1.140 nan 8.190 nan 0.000 0.452 18 G N 3.422 112.220 108.800 -0.004 0.000 2.143 18 G HA2 -0.152 3.809 3.960 0.001 0.000 0.248 18 G HA3 -0.152 3.809 3.960 0.001 0.000 0.248 18 G C 0.479 175.397 174.900 0.029 0.000 0.991 18 G CA 0.267 45.366 45.100 -0.002 0.000 0.689 18 G HN 1.299 nan 8.290 nan 0.000 0.522 19 G N -0.719 108.101 108.800 0.032 0.000 2.641 19 G HA2 0.873 4.833 3.960 0.001 0.000 0.239 19 G HA3 0.873 4.833 3.960 0.001 0.000 0.239 19 G C -0.337 174.648 174.900 0.141 0.000 1.402 19 G CA -0.311 44.833 45.100 0.074 0.000 1.046 19 G HN 1.311 nan 8.290 nan 0.000 0.565 20 Y N -3.320 116.958 120.300 -0.037 0.000 2.615 20 Y HA 0.664 5.214 4.550 0.001 0.000 0.341 20 Y C -0.193 175.679 175.900 -0.045 0.000 1.089 20 Y CA -1.541 56.538 58.100 -0.035 0.000 1.049 20 Y CB 0.434 38.876 38.460 -0.029 0.000 1.296 20 Y HN 0.406 nan 8.280 nan 0.000 0.470 21 T N 1.720 116.288 114.554 0.022 0.000 2.784 21 T HA 0.076 4.426 4.350 0.001 0.000 0.291 21 T C 0.895 175.559 174.700 -0.061 0.000 0.942 21 T CA -0.129 61.937 62.100 -0.056 0.000 1.161 21 T CB 0.078 68.957 68.868 0.019 0.000 0.885 21 T HN 0.908 nan 8.240 nan 0.000 0.534 22 c N 2.795 121.261 118.600 -0.223 0.000 2.413 22 c HA 0.319 4.889 4.570 0.001 0.000 0.277 22 c C 1.701 175.783 174.090 -0.013 0.000 1.228 22 c CA 0.566 56.792 56.329 -0.171 0.000 1.731 22 c CB -1.596 40.768 42.510 -0.243 0.000 2.042 22 c HN 1.231 nan 8.230 nan 0.000 0.468 23 G N -1.036 107.747 108.800 -0.028 0.000 2.764 23 G HA2 0.450 4.410 3.960 0.001 0.000 0.678 23 G HA3 0.450 4.410 3.960 0.001 0.000 0.678 23 G C -0.528 174.366 174.900 -0.010 0.000 1.341 23 G CA -0.462 44.641 45.100 0.005 0.000 0.836 23 G HN 1.061 nan 8.290 nan 0.000 0.632 24 A N 1.503 124.328 122.820 0.008 0.000 2.563 24 A HA 0.442 4.762 4.320 0.001 0.000 0.256 24 A C 1.395 178.980 177.584 0.002 0.000 1.056 24 A CA 1.393 53.439 52.037 0.016 0.000 0.775 24 A CB -0.699 18.316 19.000 0.025 0.000 0.973 24 A HN 2.218 nan 8.150 nan 0.000 0.516 25 N N 0.513 119.212 118.700 -0.003 0.000 2.714 25 N HA -0.238 4.503 4.740 0.001 0.000 0.250 25 N C 0.779 176.261 175.510 -0.047 0.000 1.117 25 N CA 1.358 54.395 53.050 -0.021 0.000 0.719 25 N CB -1.786 36.700 38.487 -0.000 0.000 1.081 25 N HN 0.966 nan 8.380 nan 0.000 0.557 26 T N -4.340 110.178 114.554 -0.060 0.000 3.085 26 T HA 0.143 4.493 4.350 0.001 0.000 0.263 26 T C 0.643 175.279 174.700 -0.107 0.000 1.127 26 T CA 0.584 62.652 62.100 -0.053 0.000 1.103 26 T CB 0.379 69.231 68.868 -0.027 0.000 0.921 26 T HN 0.091 nan 8.240 nan 0.000 0.510 27 V N 3.548 123.336 119.914 -0.211 0.000 2.320 27 V HA 0.273 4.394 4.120 0.001 0.000 0.257 27 V C -1.507 174.286 176.094 -0.502 0.000 0.996 27 V CA -1.691 60.333 62.300 -0.460 0.000 0.928 27 V CB 1.150 32.660 31.823 -0.521 0.000 1.169 27 V HN 0.168 nan 8.190 nan 0.000 0.475 28 P HA -0.189 nan 4.420 nan 0.000 0.220 28 P C 1.088 178.343 177.300 -0.075 0.000 1.144 28 P CA 1.539 64.567 63.100 -0.120 0.000 0.800 28 P CB 0.083 31.780 31.700 -0.004 0.000 0.772 29 Y N -1.115 119.209 120.300 0.039 0.000 2.482 29 Y HA 0.358 4.909 4.550 0.001 0.000 0.270 29 Y C 1.235 177.172 175.900 0.062 0.000 1.152 29 Y CA -1.068 57.062 58.100 0.050 0.000 1.292 29 Y CB -1.414 37.071 38.460 0.042 0.000 1.070 29 Y HN -0.128 nan 8.280 nan 0.000 0.528 30 Q N 2.772 122.436 119.800 -0.227 0.000 2.297 30 Q HA 0.418 4.758 4.340 0.001 0.000 0.267 30 Q C -0.479 175.601 176.000 0.134 0.000 1.006 30 Q CA -0.374 55.400 55.803 -0.048 0.000 0.896 30 Q CB 1.157 29.747 28.738 -0.246 0.000 1.186 30 Q HN 0.358 nan 8.270 nan 0.000 0.392 31 V N 0.911 120.953 119.914 0.213 0.000 2.960 31 V HA 0.846 4.967 4.120 0.001 0.000 0.315 31 V C -0.761 175.516 176.094 0.305 0.000 1.087 31 V CA -0.712 61.727 62.300 0.233 0.000 0.982 31 V CB 2.080 33.985 31.823 0.136 0.000 1.039 31 V HN 0.726 nan 8.190 nan 0.000 0.437 32 S N 2.896 118.694 115.700 0.163 0.000 2.454 32 S HA 0.705 5.176 4.470 0.001 0.000 0.306 32 S C -0.705 173.806 174.600 -0.148 0.000 1.100 32 S CA -0.741 57.493 58.200 0.057 0.000 1.087 32 S CB 0.668 63.706 63.200 -0.269 0.000 1.019 32 S HN 0.798 nan 8.310 nan 0.000 0.480 33 L N 5.308 126.299 121.223 -0.386 0.000 2.276 33 L HA 0.510 4.850 4.340 0.001 0.000 0.286 33 L C 0.666 177.070 176.870 -0.777 0.000 1.061 33 L CA -0.620 53.839 54.840 -0.634 0.000 0.807 33 L CB 0.858 42.316 42.059 -1.003 0.000 1.177 33 L HN 0.667 nan 8.230 nan 0.000 0.429 38 G N 0.532 109.140 108.800 -0.319 0.000 2.218 38 G HA2 -0.066 3.894 3.960 0.001 0.000 0.216 38 G HA3 -0.066 3.894 3.960 0.001 0.000 0.216 38 G C -0.211 174.708 174.900 0.033 0.000 0.994 38 G CA 0.600 45.644 45.100 -0.094 0.000 0.637 38 G HN 1.931 nan 8.290 nan 0.000 0.505 39 Y N -2.238 118.043 120.300 -0.031 0.000 2.662 39 Y HA 0.701 5.251 4.550 0.001 0.000 0.334 39 Y C -0.449 175.464 175.900 0.023 0.000 1.185 39 Y CA -1.456 56.629 58.100 -0.025 0.000 1.074 39 Y CB 0.110 38.557 38.460 -0.022 0.000 1.330 39 Y HN 0.431 nan 8.280 nan 0.000 0.458 40 H N 2.300 121.371 119.070 0.003 0.000 2.929 40 H HA 0.319 4.876 4.556 0.001 0.000 0.317 40 H C -0.089 175.314 175.328 0.126 0.000 1.031 40 H CA 0.337 56.325 56.048 -0.101 0.000 1.466 40 H CB 0.557 30.221 29.762 -0.163 0.000 1.482 40 H HN 0.666 nan 8.280 nan 0.000 0.561 41 F N 1.047 120.627 119.950 -0.616 0.000 2.834 41 F HA 0.447 4.974 4.527 0.000 0.000 0.332 41 F C -0.550 175.026 175.800 -0.373 0.000 1.056 41 F CA -0.747 57.064 58.000 -0.314 0.000 1.178 41 F CB -0.017 38.902 39.000 -0.135 0.000 1.037 41 F HN 0.484 nan 8.300 nan 0.000 0.580 42 c N 0.414 118.350 118.600 -1.106 0.000 3.292 42 c HA 0.734 5.305 4.570 0.001 0.000 0.338 42 c C 0.552 174.440 174.090 -0.336 0.000 1.323 42 c CA -0.594 55.423 56.329 -0.520 0.000 1.232 42 c CB 1.155 43.457 42.510 -0.346 0.000 1.517 42 c HN 0.712 nan 8.230 nan 0.000 0.470 43 G N -0.141 108.674 108.800 0.025 0.000 2.552 43 G HA2 0.834 4.794 3.960 0.001 0.000 0.318 43 G HA3 0.834 4.794 3.960 0.001 0.000 0.318 43 G C -0.296 174.648 174.900 0.072 0.000 1.240 43 G CA 0.188 45.397 45.100 0.181 0.000 1.002 43 G HN 1.471 nan 8.290 nan 0.000 0.493 44 G N -1.765 107.110 108.800 0.124 0.000 2.559 44 G HA2 0.528 4.488 3.960 0.001 0.000 0.291 44 G HA3 0.528 4.488 3.960 0.001 0.000 0.291 44 G C -1.373 173.621 174.900 0.157 0.000 1.424 44 G CA -0.325 44.839 45.100 0.107 0.000 0.786 44 G HN 0.870 nan 8.290 nan 0.000 0.485 45 S N -0.542 115.255 115.700 0.161 0.000 2.532 45 S HA 0.517 4.987 4.470 0.001 0.000 0.299 45 S C -0.792 173.915 174.600 0.178 0.000 1.105 45 S CA -0.501 57.823 58.200 0.206 0.000 1.018 45 S CB 1.723 65.030 63.200 0.178 0.000 1.021 45 S HN 0.732 nan 8.310 nan 0.000 0.483 46 L N 4.847 126.191 121.223 0.201 0.000 2.361 46 L HA 0.433 4.774 4.340 0.001 0.000 0.278 46 L C 0.642 177.600 176.870 0.147 0.000 1.113 46 L CA 0.210 55.150 54.840 0.167 0.000 0.849 46 L CB 0.131 42.286 42.059 0.159 0.000 1.155 46 L HN 0.821 nan 8.230 nan 0.000 0.452 47 I N 1.073 121.728 120.570 0.141 0.000 3.854 47 I HA 0.419 4.589 4.170 0.001 0.000 0.312 47 I C -0.107 176.072 176.117 0.102 0.000 1.273 47 I CA -0.125 61.236 61.300 0.102 0.000 1.298 47 I CB -0.028 38.021 38.000 0.083 0.000 1.071 47 I HN 0.701 nan 8.210 nan 0.000 0.428 48 N N -0.399 118.387 118.700 0.142 0.000 3.227 48 N HA 0.070 4.810 4.740 0.001 0.000 0.241 48 N C 0.421 176.011 175.510 0.134 0.000 1.480 48 N CA -0.091 53.038 53.050 0.132 0.000 0.886 48 N CB 0.672 39.243 38.487 0.140 0.000 1.406 48 N HN -0.084 nan 8.380 nan 0.000 0.514 49 S N -0.988 114.773 115.700 0.102 0.000 2.440 49 S HA -0.232 4.238 4.470 0.001 0.000 0.240 49 S C 0.659 175.284 174.600 0.043 0.000 1.014 49 S CA 1.446 59.686 58.200 0.068 0.000 0.980 49 S CB -0.556 62.674 63.200 0.050 0.000 0.775 49 S HN 0.658 nan 8.310 nan 0.000 0.499 50 Q N -1.396 118.445 119.800 0.069 0.000 2.189 50 Q HA 0.292 4.633 4.340 0.001 0.000 0.223 50 Q C -1.016 174.799 176.000 -0.309 0.000 0.828 50 Q CA -0.232 55.508 55.803 -0.105 0.000 0.967 50 Q CB 0.541 29.207 28.738 -0.120 0.000 1.139 50 Q HN 0.634 nan 8.270 nan 0.000 0.497 51 W N 0.318 121.623 121.300 0.008 0.000 2.915 51 W HA 0.583 5.243 4.660 0.000 0.000 0.337 51 W C -0.826 175.706 176.519 0.022 0.000 1.102 51 W CA -0.661 56.687 57.345 0.005 0.000 1.224 51 W CB 1.475 30.925 29.460 -0.016 0.000 1.416 51 W HN -0.358 nan 8.180 nan 0.000 0.503 52 V N 2.901 122.980 119.914 0.275 0.000 2.735 52 V HA 0.585 4.705 4.120 0.001 0.000 0.310 52 V C -0.752 175.465 176.094 0.205 0.000 1.061 52 V CA -1.133 61.281 62.300 0.191 0.000 0.913 52 V CB 2.006 33.898 31.823 0.115 0.000 1.005 52 V HN 0.285 nan 8.190 nan 0.000 0.428 53 V N 3.150 123.162 119.914 0.165 0.000 2.435 53 V HA 0.775 4.895 4.120 0.001 0.000 0.290 53 V C 0.097 176.264 176.094 0.122 0.000 1.030 53 V CA 0.084 62.475 62.300 0.151 0.000 0.881 53 V CB 1.690 33.595 31.823 0.138 0.000 0.983 53 V HN 0.959 nan 8.190 nan 0.000 0.445 54 S N 2.633 118.396 115.700 0.103 0.000 2.819 54 S HA 0.877 5.347 4.470 0.001 0.000 0.299 54 S C -0.638 173.973 174.600 0.018 0.000 1.192 54 S CA 0.090 58.324 58.200 0.057 0.000 0.847 54 S CB 1.732 64.952 63.200 0.033 0.000 1.224 54 S HN 1.124 nan 8.310 nan 0.000 0.537 55 A N 0.604 123.389 122.820 -0.057 0.000 2.310 55 A HA 0.738 5.059 4.320 0.001 0.000 0.299 55 A C 1.156 178.617 177.584 -0.206 0.000 1.147 55 A CA 0.173 52.131 52.037 -0.131 0.000 0.818 55 A CB 0.392 19.242 19.000 -0.249 0.000 1.096 55 A HN 1.321 nan 8.150 nan 0.000 0.495 56 A N 1.070 123.719 122.820 -0.285 0.000 1.972 56 A HA -0.146 4.174 4.320 0.001 0.000 0.219 56 A C 1.708 179.028 177.584 -0.440 0.000 1.169 56 A CA 1.715 53.435 52.037 -0.529 0.000 0.635 56 A CB -0.945 17.318 19.000 -1.229 0.000 0.810 56 A HN 1.072 nan 8.150 nan 0.000 0.446 57 H N -2.356 116.578 119.070 -0.225 0.000 2.563 57 H HA 0.024 4.580 4.556 0.001 0.000 0.272 57 H C 1.204 176.590 175.328 0.097 0.000 1.005 57 H CA 1.129 57.203 56.048 0.044 0.000 1.171 57 H CB -0.563 29.299 29.762 0.167 0.000 1.351 57 H HN 0.399 nan 8.280 nan 0.000 0.602 58 c N 0.912 119.395 118.600 -0.194 0.000 2.697 58 c HA 0.086 4.656 4.570 0.001 0.000 0.267 58 c C 0.832 174.985 174.090 0.105 0.000 1.278 58 c CA -0.721 55.610 56.329 0.003 0.000 1.708 58 c CB -1.916 40.585 42.510 -0.015 0.000 1.860 58 c HN 0.587 nan 8.230 nan 0.000 0.589 59 Y N 4.129 124.416 120.300 -0.022 0.000 2.702 59 Y HA 0.326 4.877 4.550 0.001 0.000 0.336 59 Y C 0.371 176.241 175.900 -0.051 0.000 1.235 59 Y CA 0.524 58.616 58.100 -0.014 0.000 1.492 59 Y CB 0.100 38.542 38.460 -0.031 0.000 1.308 59 Y HN 0.526 nan 8.280 nan 0.000 0.589 60 K N 2.117 121.717 120.400 -1.334 0.000 2.703 60 K HA 0.489 4.810 4.320 0.001 0.000 0.285 60 K C -1.562 174.539 176.600 -0.832 0.000 1.014 60 K CA -0.864 54.737 56.287 -1.144 0.000 0.858 60 K CB 0.435 32.501 32.500 -0.723 0.000 1.467 60 K HN 0.467 nan 8.250 nan 0.000 0.383 61 S N -0.139 115.247 115.700 -0.523 0.000 2.617 61 S HA 0.556 5.027 4.470 0.001 0.000 0.269 61 S C 0.611 175.091 174.600 -0.201 0.000 1.292 61 S CA 0.357 58.412 58.200 -0.241 0.000 1.010 61 S CB 0.973 64.100 63.200 -0.122 0.000 0.944 61 S HN 1.313 nan 8.310 nan 0.000 0.536 62 G N 1.146 109.876 108.800 -0.118 0.000 2.272 62 G HA2 -0.223 3.737 3.960 0.001 0.000 0.280 62 G HA3 -0.223 3.737 3.960 0.001 0.000 0.280 62 G C -0.176 174.663 174.900 -0.101 0.000 1.067 62 G CA -0.240 44.799 45.100 -0.102 0.000 0.902 62 G HN 0.591 nan 8.290 nan 0.000 0.500 63 I N -0.164 120.367 120.570 -0.065 0.000 2.428 63 I HA 0.345 4.516 4.170 0.001 0.000 0.289 63 I C 0.606 176.707 176.117 -0.027 0.000 1.019 63 I CA -0.281 61.017 61.300 -0.003 0.000 1.351 63 I CB 1.646 39.683 38.000 0.061 0.000 1.412 63 I HN 0.287 nan 8.210 nan 0.000 0.513 64 Q N 5.594 125.367 119.800 -0.045 0.000 2.325 64 Q HA 0.436 4.777 4.340 0.001 0.000 0.270 64 Q C -1.537 174.410 176.000 -0.089 0.000 1.020 64 Q CA -0.692 55.067 55.803 -0.075 0.000 0.785 64 Q CB 2.177 30.841 28.738 -0.123 0.000 1.259 64 Q HN 0.481 nan 8.270 nan 0.000 0.452 65 V N 4.733 124.619 119.914 -0.047 0.000 2.498 65 V HA 0.381 4.501 4.120 0.001 0.000 0.279 65 V C -0.008 176.097 176.094 0.018 0.000 1.048 65 V CA -0.185 62.097 62.300 -0.031 0.000 0.967 65 V CB 1.161 32.982 31.823 -0.004 0.000 0.988 65 V HN 0.707 nan 8.190 nan 0.000 0.473 66 R N 4.954 125.460 120.500 0.011 0.000 2.337 66 R HA 0.588 4.928 4.340 0.001 0.000 0.319 66 R C -1.368 175.017 176.300 0.143 0.000 0.954 66 R CA -0.664 55.516 56.100 0.133 0.000 0.840 66 R CB 1.300 31.576 30.300 -0.039 0.000 1.164 66 R HN 0.458 nan 8.270 nan 0.000 0.472 70 E N 0.315 120.611 120.200 0.160 0.000 2.319 70 E HA 0.444 4.794 4.350 0.001 0.000 0.268 70 E C 0.049 176.838 176.600 0.316 0.000 1.050 70 E CA -0.232 56.280 56.400 0.187 0.000 0.878 70 E CB 2.594 32.342 29.700 0.079 0.000 1.066 70 E HN 0.196 nan 8.360 nan 0.000 0.406 71 D N 0.432 120.990 120.400 0.263 0.000 3.045 71 D HA -0.059 4.581 4.640 0.001 0.000 0.196 71 D C -0.209 176.301 176.300 0.351 0.000 1.520 71 D CA -0.137 54.045 54.000 0.304 0.000 1.466 71 D CB 0.211 41.097 40.800 0.144 0.000 1.152 71 D HN 0.240 nan 8.370 nan 0.000 0.254 72 N N 1.309 120.110 118.700 0.168 0.000 2.401 72 N HA 0.089 4.829 4.740 0.001 0.000 0.255 72 N C 1.247 176.749 175.510 -0.013 0.000 1.110 72 N CA -0.063 53.049 53.050 0.105 0.000 0.949 72 N CB 0.615 39.142 38.487 0.068 0.000 1.110 72 N HN 0.451 nan 8.380 nan 0.000 0.490 73 I N 0.365 120.821 120.570 -0.190 0.000 3.176 73 I HA 0.020 4.191 4.170 0.001 0.000 0.275 73 I C 0.561 176.577 176.117 -0.169 0.000 1.298 73 I CA 0.599 61.693 61.300 -0.343 0.000 1.445 73 I CB -0.085 37.457 38.000 -0.762 0.000 1.075 73 I HN 0.210 nan 8.210 nan 0.000 0.482 74 N N 0.863 119.512 118.700 -0.084 0.000 2.236 74 N HA 0.250 4.990 4.740 0.001 0.000 0.196 74 N C -0.445 175.065 175.510 -0.001 0.000 1.114 74 N CA 0.273 53.300 53.050 -0.038 0.000 0.859 74 N CB 1.721 40.195 38.487 -0.021 0.000 0.982 74 N HN 0.172 nan 8.380 nan 0.000 0.493 75 V N 1.297 121.219 119.914 0.012 0.000 2.569 75 V HA 0.267 4.388 4.120 0.001 0.000 0.301 75 V C -0.011 176.109 176.094 0.043 0.000 1.044 75 V CA -0.851 61.466 62.300 0.028 0.000 0.874 75 V CB 2.596 34.434 31.823 0.026 0.000 1.002 75 V HN -0.279 nan 8.190 nan 0.000 0.424 76 V N 4.760 124.703 119.914 0.048 0.000 2.403 76 V HA 0.130 4.250 4.120 0.001 0.000 0.265 76 V C 1.142 177.240 176.094 0.006 0.000 1.034 76 V CA 0.366 62.686 62.300 0.033 0.000 1.036 76 V CB 0.393 32.228 31.823 0.020 0.000 1.032 76 V HN 1.002 nan 8.190 nan 0.000 0.478 77 E N 3.491 123.692 120.200 0.003 0.000 2.474 77 E HA 0.245 4.596 4.350 0.001 0.000 0.194 77 E C 1.676 178.266 176.600 -0.016 0.000 1.041 77 E CA 0.610 57.011 56.400 0.001 0.000 0.874 77 E CB 0.562 30.272 29.700 0.017 0.000 0.914 77 E HN 1.025 nan 8.360 nan 0.000 0.498 78 G N 1.355 110.130 108.800 -0.041 0.000 2.231 78 G HA2 -0.186 3.774 3.960 0.001 0.000 0.206 78 G HA3 -0.186 3.774 3.960 0.001 0.000 0.206 78 G C 0.656 175.519 174.900 -0.062 0.000 0.996 78 G CA -0.094 44.975 45.100 -0.053 0.000 0.645 78 G HN 0.164 nan 8.290 nan 0.000 0.498 79 N N 1.202 119.869 118.700 -0.055 0.000 2.177 79 N HA 0.117 4.857 4.740 0.001 0.000 0.218 79 N C 0.269 175.738 175.510 -0.069 0.000 1.182 79 N CA 0.362 53.383 53.050 -0.049 0.000 0.882 79 N CB 0.688 39.165 38.487 -0.016 0.000 1.052 79 N HN 0.767 nan 8.380 nan 0.000 0.519 80 E N 0.863 120.985 120.200 -0.130 0.000 2.318 80 E HA 0.248 4.599 4.350 0.001 0.000 0.265 80 E C -0.487 175.924 176.600 -0.316 0.000 1.069 80 E CA -0.103 56.188 56.400 -0.182 0.000 0.893 80 E CB 1.308 30.894 29.700 -0.191 0.000 1.076 80 E HN 0.014 nan 8.360 nan 0.000 0.414 81 Q N 1.132 120.805 119.800 -0.211 0.000 2.290 81 Q HA 0.357 4.697 4.340 0.001 0.000 0.269 81 Q C -1.458 174.564 176.000 0.038 0.000 1.016 81 Q CA -0.592 55.111 55.803 -0.166 0.000 0.754 81 Q CB 1.428 30.136 28.738 -0.050 0.000 1.247 81 Q HN 0.363 nan 8.270 nan 0.000 0.451 82 F N 3.429 123.360 119.950 -0.032 0.000 2.404 82 F HA 0.548 5.075 4.527 0.001 0.000 0.354 82 F C 0.045 175.821 175.800 -0.039 0.000 1.122 82 F CA -1.127 56.848 58.000 -0.041 0.000 1.080 82 F CB 0.640 39.613 39.000 -0.044 0.000 1.131 82 F HN 0.319 nan 8.300 nan 0.000 0.471 83 I N 2.040 122.696 120.570 0.144 0.000 2.499 83 I HA 0.253 4.423 4.170 0.001 0.000 0.288 83 I C -0.160 175.964 176.117 0.011 0.000 1.048 83 I CA -0.590 60.741 61.300 0.052 0.000 1.062 83 I CB 2.125 40.136 38.000 0.019 0.000 1.238 83 I HN 0.349 nan 8.210 nan 0.000 0.426 84 S N 3.724 119.420 115.700 -0.006 0.000 2.576 84 S HA 0.467 4.937 4.470 0.001 0.000 0.276 84 S C 0.308 174.879 174.600 -0.048 0.000 1.339 84 S CA -0.624 57.559 58.200 -0.028 0.000 1.039 84 S CB 1.188 64.372 63.200 -0.027 0.000 0.902 84 S HN 0.681 nan 8.310 nan 0.000 0.516 85 A N 1.797 124.587 122.820 -0.051 0.000 2.354 85 A HA 0.466 4.787 4.320 0.001 0.000 0.269 85 A C 1.158 178.700 177.584 -0.070 0.000 1.109 85 A CA -0.332 51.663 52.037 -0.070 0.000 0.800 85 A CB 0.274 19.249 19.000 -0.042 0.000 1.045 85 A HN 0.893 nan 8.150 nan 0.000 0.489 86 S N 0.850 116.487 115.700 -0.105 0.000 2.492 86 S HA 0.209 4.680 4.470 0.001 0.000 0.218 86 S C 0.415 174.979 174.600 -0.059 0.000 1.016 86 S CA 0.490 58.640 58.200 -0.083 0.000 0.916 86 S CB -0.285 62.850 63.200 -0.109 0.000 0.791 86 S HN 0.920 nan 8.310 nan 0.000 0.513 87 K N -0.330 120.027 120.400 -0.072 0.000 2.587 87 K HA 0.648 4.969 4.320 0.001 0.000 0.276 87 K C -1.741 174.879 176.600 0.034 0.000 0.956 87 K CA -0.688 55.595 56.287 -0.007 0.000 0.857 87 K CB 1.402 33.902 32.500 -0.001 0.000 1.431 87 K HN -0.066 nan 8.250 nan 0.000 0.420 88 S N 1.290 117.059 115.700 0.115 0.000 2.536 88 S HA 0.613 5.083 4.470 0.001 0.000 0.287 88 S C -0.892 173.808 174.600 0.166 0.000 1.101 88 S CA -0.815 57.490 58.200 0.176 0.000 0.950 88 S CB 0.849 64.213 63.200 0.274 0.000 1.056 88 S HN 0.514 nan 8.310 nan 0.000 0.481 89 I N 2.530 123.220 120.570 0.201 0.000 2.476 89 I HA 0.311 4.481 4.170 0.001 0.000 0.281 89 I C -0.683 175.575 176.117 0.236 0.000 1.040 89 I CA -0.711 60.705 61.300 0.193 0.000 1.094 89 I CB 1.617 39.746 38.000 0.216 0.000 1.219 89 I HN 0.260 nan 8.210 nan 0.000 0.450 90 V N 4.983 124.960 119.914 0.105 0.000 2.732 90 V HA 0.095 4.216 4.120 0.001 0.000 0.297 90 V C 0.710 176.872 176.094 0.115 0.000 1.060 90 V CA -0.382 61.948 62.300 0.051 0.000 1.038 90 V CB 0.992 32.748 31.823 -0.112 0.000 1.003 90 V HN 0.607 nan 8.190 nan 0.000 0.481 91 H N 7.694 126.696 119.070 -0.113 0.000 3.064 91 H HA 0.017 4.574 4.556 0.001 0.000 0.329 91 H C -1.391 173.834 175.328 -0.173 0.000 1.020 91 H CA -0.960 54.825 56.048 -0.437 0.000 1.402 91 H CB 1.539 30.889 29.762 -0.687 0.000 1.379 91 H HN 0.420 nan 8.280 nan 0.000 0.594 92 P HA -0.096 nan 4.420 nan 0.000 0.221 92 P C 0.540 177.853 177.300 0.022 0.000 1.145 92 P CA 0.928 63.937 63.100 -0.152 0.000 0.795 92 P CB 0.439 32.017 31.700 -0.204 0.000 0.775 93 S N -2.007 113.844 115.700 0.252 0.000 2.602 93 S HA 0.103 4.573 4.470 0.001 0.000 0.240 93 S C 0.178 174.875 174.600 0.163 0.000 0.992 93 S CA -0.617 57.707 58.200 0.206 0.000 0.971 93 S CB -0.717 62.605 63.200 0.202 0.000 0.855 93 S HN 0.104 nan 8.310 nan 0.000 0.481 94 Y N 3.943 124.281 120.300 0.063 0.000 2.620 94 Y HA 0.210 4.760 4.550 0.001 0.000 0.330 94 Y C 0.174 176.065 175.900 -0.014 0.000 1.186 94 Y CA -0.293 57.801 58.100 -0.010 0.000 1.467 94 Y CB 0.240 38.696 38.460 -0.006 0.000 1.262 94 Y HN 0.090 nan 8.280 nan 0.000 0.550 95 N N 3.749 122.035 118.700 -0.689 0.000 2.524 95 N HA 0.063 4.804 4.740 0.001 0.000 0.261 95 N C 0.261 175.197 175.510 -0.956 0.000 0.998 95 N CA 0.290 52.963 53.050 -0.629 0.000 0.915 95 N CB 1.364 39.667 38.487 -0.308 0.000 1.187 95 N HN 0.793 nan 8.380 nan 0.000 0.507 96 S N 3.039 118.191 115.700 -0.913 0.000 2.469 96 S HA -0.063 4.407 4.470 0.001 0.000 0.238 96 S C 1.111 175.538 174.600 -0.288 0.000 0.998 96 S CA 0.619 58.490 58.200 -0.549 0.000 0.957 96 S CB 0.038 63.128 63.200 -0.182 0.000 0.764 96 S HN 0.537 nan 8.310 nan 0.000 0.514 97 N N 1.755 120.286 118.700 -0.282 0.000 2.251 97 N HA -0.017 4.724 4.740 0.001 0.000 0.181 97 N C 1.890 177.237 175.510 -0.271 0.000 1.019 97 N CA 1.932 54.849 53.050 -0.221 0.000 0.862 97 N CB -0.536 37.846 38.487 -0.174 0.000 0.992 97 N HN 0.799 nan 8.380 nan 0.000 0.429 98 T N -1.531 112.852 114.554 -0.286 0.000 3.022 98 T HA 0.283 4.633 4.350 0.001 0.000 0.250 98 T C 0.990 175.479 174.700 -0.352 0.000 1.060 98 T CA -0.118 61.793 62.100 -0.315 0.000 1.013 98 T CB 0.201 68.943 68.868 -0.211 0.000 0.982 98 T HN 0.160 nan 8.240 nan 0.000 0.508 99 L N 0.146 121.201 121.223 -0.280 0.000 4.291 99 L HA -0.162 4.178 4.340 0.001 0.000 0.413 99 L C 0.080 176.971 176.870 0.035 0.000 1.162 99 L CA 0.127 54.913 54.840 -0.091 0.000 0.961 99 L CB -2.451 39.504 42.059 -0.174 0.000 2.095 99 L HN 0.416 nan 8.230 nan 0.000 0.838 100 N N 2.067 120.740 118.700 -0.045 0.000 2.513 100 N HA 0.132 4.873 4.740 0.001 0.000 0.268 100 N C 0.787 176.334 175.510 0.062 0.000 1.180 100 N CA 0.656 53.720 53.050 0.023 0.000 0.948 100 N CB 0.342 38.816 38.487 -0.022 0.000 1.083 100 N HN 0.243 nan 8.380 nan 0.000 0.455 101 N N 1.071 119.812 118.700 0.069 0.000 2.783 101 N HA -0.216 4.524 4.740 0.001 0.000 0.247 101 N C -1.309 174.179 175.510 -0.037 0.000 1.089 101 N CA 0.463 53.455 53.050 -0.097 0.000 0.690 101 N CB -1.154 37.183 38.487 -0.250 0.000 0.991 101 N HN 0.664 nan 8.380 nan 0.000 0.552 102 D N 1.382 121.831 120.400 0.082 0.000 2.545 102 D HA 0.398 5.039 4.640 0.001 0.000 0.227 102 D C 0.112 176.353 176.300 -0.098 0.000 1.150 102 D CA 0.144 54.208 54.000 0.106 0.000 1.046 102 D CB -0.239 40.728 40.800 0.279 0.000 1.098 102 D HN 0.506 nan 8.370 nan 0.000 0.502 103 I N 2.227 122.653 120.570 -0.240 0.000 2.841 103 I HA 0.419 4.590 4.170 0.001 0.000 0.298 103 I C -1.603 174.478 176.117 -0.059 0.000 1.304 103 I CA -0.890 60.300 61.300 -0.183 0.000 1.019 103 I CB 1.579 39.359 38.000 -0.365 0.000 1.282 103 I HN 0.212 nan 8.210 nan 0.000 0.432 104 M N 6.439 126.094 119.600 0.092 0.000 2.578 104 M HA 0.587 5.068 4.480 0.001 0.000 0.276 104 M C -2.360 174.097 176.300 0.261 0.000 1.245 104 M CA -0.816 54.612 55.300 0.214 0.000 0.871 104 M CB 2.418 35.078 32.600 0.100 0.000 1.722 104 M HN 0.448 nan 8.290 nan 0.000 0.473 105 L N 2.566 123.967 121.223 0.297 0.000 2.334 105 L HA 0.718 5.058 4.340 0.001 0.000 0.276 105 L C -1.111 175.958 176.870 0.332 0.000 1.014 105 L CA -0.774 54.243 54.840 0.296 0.000 0.815 105 L CB 2.212 44.384 42.059 0.189 0.000 1.268 105 L HN 0.687 nan 8.230 nan 0.000 0.428 106 I N 2.742 123.496 120.570 0.307 0.000 2.466 106 I HA 0.343 4.513 4.170 0.001 0.000 0.289 106 I C -0.453 175.594 176.117 -0.118 0.000 1.026 106 I CA -0.606 60.764 61.300 0.116 0.000 1.078 106 I CB 2.173 40.220 38.000 0.079 0.000 1.249 106 I HN 0.505 nan 8.210 nan 0.000 0.429 107 K N 6.747 126.876 120.400 -0.451 0.000 2.156 107 K HA 0.599 4.919 4.320 0.001 0.000 0.271 107 K C -0.986 175.329 176.600 -0.475 0.000 0.995 107 K CA -0.610 55.108 56.287 -0.948 0.000 0.890 107 K CB 1.188 32.894 32.500 -1.323 0.000 1.073 107 K HN 0.543 nan 8.250 nan 0.000 0.454 108 L N 4.925 125.893 121.223 -0.426 0.000 2.349 108 L HA 0.188 4.529 4.340 0.001 0.000 0.275 108 L C 1.389 178.139 176.870 -0.200 0.000 1.115 108 L CA -0.307 54.397 54.840 -0.226 0.000 0.820 108 L CB 0.979 42.944 42.059 -0.156 0.000 1.135 108 L HN 0.728 nan 8.230 nan 0.000 0.445 109 K N 1.065 121.388 120.400 -0.129 0.000 2.160 109 K HA -0.114 4.206 4.320 0.001 0.000 0.206 109 K C 0.477 177.028 176.600 -0.083 0.000 1.047 109 K CA 1.280 57.509 56.287 -0.098 0.000 0.930 109 K CB 0.054 32.517 32.500 -0.062 0.000 0.720 109 K HN 0.783 nan 8.250 nan 0.000 0.450 110 S N -1.016 114.640 115.700 -0.074 0.000 2.549 110 S HA 0.625 5.096 4.470 0.001 0.000 0.280 110 S C -0.695 173.872 174.600 -0.054 0.000 1.109 110 S CA -1.180 56.988 58.200 -0.054 0.000 0.905 110 S CB 2.097 65.277 63.200 -0.033 0.000 1.081 110 S HN 0.150 nan 8.310 nan 0.000 0.477 111 A N 1.705 124.500 122.820 -0.041 0.000 2.511 111 A HA 0.610 4.930 4.320 0.001 0.000 0.242 111 A C 0.841 178.416 177.584 -0.014 0.000 1.069 111 A CA 0.070 52.091 52.037 -0.027 0.000 0.763 111 A CB -0.664 18.331 19.000 -0.009 0.000 1.001 111 A HN 1.688 nan 8.150 nan 0.000 0.498 112 A N 2.232 125.050 122.820 -0.005 0.000 2.386 112 A HA 0.500 4.820 4.320 0.001 0.000 0.248 112 A C 0.791 178.380 177.584 0.009 0.000 1.082 112 A CA 0.309 52.349 52.037 0.005 0.000 0.789 112 A CB 0.173 19.186 19.000 0.020 0.000 1.025 112 A HN 1.306 nan 8.150 nan 0.000 0.490 113 S N 1.608 117.311 115.700 0.004 0.000 2.399 113 S HA 0.428 4.899 4.470 0.001 0.000 0.301 113 S C -0.178 174.429 174.600 0.012 0.000 1.093 113 S CA -0.532 57.670 58.200 0.004 0.000 1.077 113 S CB -0.913 62.283 63.200 -0.006 0.000 0.980 113 S HN 0.477 nan 8.310 nan 0.000 0.494 114 L N 5.830 127.065 121.223 0.020 0.000 2.410 114 L HA 0.353 4.693 4.340 0.001 0.000 0.273 114 L C 0.400 177.283 176.870 0.022 0.000 1.152 114 L CA -0.361 54.496 54.840 0.027 0.000 0.855 114 L CB 0.014 42.094 42.059 0.035 0.000 1.129 114 L HN 0.770 nan 8.230 nan 0.000 0.463 115 N N -0.698 118.016 118.700 0.023 0.000 3.344 115 N HA 0.196 4.937 4.740 0.001 0.000 0.296 115 N C 0.367 175.891 175.510 0.024 0.000 1.571 115 N CA -0.290 52.772 53.050 0.018 0.000 0.844 115 N CB 0.582 39.075 38.487 0.009 0.000 1.718 115 N HN 0.293 nan 8.380 nan 0.000 0.589 116 S N -0.810 114.902 115.700 0.019 0.000 2.442 116 S HA -0.109 4.361 4.470 0.001 0.000 0.236 116 S C 1.100 175.712 174.600 0.020 0.000 1.007 116 S CA 0.691 58.904 58.200 0.022 0.000 0.965 116 S CB -0.472 62.738 63.200 0.017 0.000 0.773 116 S HN 0.580 nan 8.310 nan 0.000 0.504 117 R N 0.081 120.590 120.500 0.015 0.000 2.334 117 R HA 0.337 4.677 4.340 0.001 0.000 0.212 117 R C -0.645 175.666 176.300 0.017 0.000 0.897 117 R CA 0.134 56.241 56.100 0.011 0.000 1.056 117 R CB 0.636 30.940 30.300 0.007 0.000 1.046 117 R HN 0.277 nan 8.270 nan 0.000 0.513 118 V N 1.386 121.317 119.914 0.028 0.000 2.380 118 V HA 0.546 4.666 4.120 0.001 0.000 0.272 118 V C -0.655 175.473 176.094 0.058 0.000 1.011 118 V CA -0.719 61.606 62.300 0.042 0.000 0.826 118 V CB 1.160 33.003 31.823 0.033 0.000 1.040 118 V HN 0.200 nan 8.190 nan 0.000 0.441 119 A N 3.134 126.004 122.820 0.084 0.000 2.469 119 A HA 0.962 5.283 4.320 0.001 0.000 0.299 119 A C 0.064 177.741 177.584 0.155 0.000 1.098 119 A CA -0.409 51.691 52.037 0.105 0.000 0.737 119 A CB 1.984 21.047 19.000 0.104 0.000 1.312 119 A HN 0.835 nan 8.150 nan 0.000 0.414 120 S N 0.030 115.806 115.700 0.127 0.000 2.652 120 S HA 0.683 5.153 4.470 0.001 0.000 0.270 120 S C -0.272 174.387 174.600 0.098 0.000 1.243 120 S CA -0.340 57.936 58.200 0.126 0.000 0.999 120 S CB 0.998 64.251 63.200 0.088 0.000 0.973 120 S HN 1.199 nan 8.310 nan 0.000 0.544 121 I N 1.115 121.700 120.570 0.024 0.000 2.441 121 I HA 0.465 4.635 4.170 0.001 0.000 0.295 121 I C -0.149 175.915 176.117 -0.089 0.000 0.994 121 I CA -0.196 61.018 61.300 -0.144 0.000 1.144 121 I CB 1.860 39.555 38.000 -0.509 0.000 1.314 121 I HN 0.788 nan 8.210 nan 0.000 0.445 122 S N 6.610 122.259 115.700 -0.085 0.000 2.576 122 S HA 0.443 4.913 4.470 0.001 0.000 0.276 122 S C -0.057 174.513 174.600 -0.050 0.000 1.339 122 S CA -0.503 57.667 58.200 -0.050 0.000 1.039 122 S CB 0.359 63.535 63.200 -0.040 0.000 0.902 122 S HN 0.487 nan 8.310 nan 0.000 0.516 123 L N 2.900 124.109 121.223 -0.024 0.000 2.399 123 L HA 0.374 4.715 4.340 0.001 0.000 0.266 123 L C -2.157 174.706 176.870 -0.012 0.000 1.114 123 L CA -2.190 52.645 54.840 -0.007 0.000 0.804 123 L CB 0.244 42.309 42.059 0.009 0.000 1.146 123 L HN 0.355 nan 8.230 nan 0.000 0.451 124 P HA 0.115 nan 4.420 nan 0.000 0.272 124 P C -0.563 176.730 177.300 -0.011 0.000 1.223 124 P CA -0.331 62.760 63.100 -0.015 0.000 0.784 124 P CB 0.687 32.378 31.700 -0.015 0.000 0.923 128 c N 2.253 120.815 118.600 -0.063 0.000 2.676 128 c HA 0.731 5.301 4.570 0.001 0.000 0.416 128 c C 1.536 175.557 174.090 -0.115 0.000 1.299 128 c CA 0.336 56.607 56.329 -0.097 0.000 2.048 128 c CB -0.507 41.946 42.510 -0.095 0.000 2.713 128 c HN 1.114 nan 8.230 nan 0.000 0.624 129 A N 3.095 125.813 122.820 -0.170 0.000 2.322 129 A HA 0.597 4.918 4.320 0.001 0.000 0.269 129 A C 0.519 178.006 177.584 -0.162 0.000 1.094 129 A CA -0.168 51.770 52.037 -0.165 0.000 0.807 129 A CB 0.277 19.154 19.000 -0.205 0.000 1.047 129 A HN 1.069 nan 8.150 nan 0.000 0.487 133 G N 0.266 109.039 108.800 -0.044 0.000 2.241 133 G HA2 -0.100 3.860 3.960 0.001 0.000 0.244 133 G HA3 -0.100 3.860 3.960 0.001 0.000 0.244 133 G C 0.547 175.419 174.900 -0.046 0.000 0.998 133 G CA 0.671 45.745 45.100 -0.042 0.000 0.621 133 G HN 1.776 nan 8.290 nan 0.000 0.519 134 T N 3.330 117.850 114.554 -0.057 0.000 2.888 134 T HA 0.433 4.783 4.350 0.001 0.000 0.301 134 T C 0.323 174.992 174.700 -0.051 0.000 1.001 134 T CA 0.165 62.232 62.100 -0.056 0.000 1.147 134 T CB 1.215 70.037 68.868 -0.078 0.000 0.931 134 T HN 0.288 nan 8.240 nan 0.000 0.541 135 Q N 1.621 121.402 119.800 -0.033 0.000 2.288 135 Q HA 0.390 4.730 4.340 0.001 0.000 0.254 135 Q C -0.366 175.625 176.000 -0.015 0.000 0.932 135 Q CA -0.130 55.662 55.803 -0.018 0.000 0.902 135 Q CB 1.047 29.788 28.738 0.005 0.000 1.203 135 Q HN 0.741 nan 8.270 nan 0.000 0.415 136 c N 1.653 120.248 118.600 -0.009 0.000 2.971 136 c HA 0.637 5.208 4.570 0.001 0.000 0.310 136 c C -0.586 173.516 174.090 0.019 0.000 1.285 136 c CA -0.902 55.423 56.329 -0.007 0.000 1.593 136 c CB 1.503 43.995 42.510 -0.031 0.000 2.076 136 c HN 0.763 nan 8.230 nan 0.000 0.472 137 L N 2.218 123.459 121.223 0.029 0.000 2.305 137 L HA 0.712 5.052 4.340 0.001 0.000 0.284 137 L C -0.831 176.053 176.870 0.023 0.000 1.013 137 L CA -0.044 54.826 54.840 0.051 0.000 0.819 137 L CB 0.370 42.482 42.059 0.089 0.000 1.227 137 L HN 0.578 nan 8.230 nan 0.000 0.417 138 I N 4.321 124.888 120.570 -0.005 0.000 2.441 138 I HA 0.625 4.795 4.170 0.001 0.000 0.295 138 I C -0.220 175.865 176.117 -0.053 0.000 0.994 138 I CA -0.348 60.937 61.300 -0.026 0.000 1.144 138 I CB 1.867 39.843 38.000 -0.039 0.000 1.314 138 I HN 0.745 nan 8.210 nan 0.000 0.445 139 S N 3.400 119.061 115.700 -0.064 0.000 2.588 139 S HA 1.003 5.473 4.470 0.001 0.000 0.275 139 S C -0.541 173.942 174.600 -0.196 0.000 1.130 139 S CA -0.721 57.370 58.200 -0.181 0.000 0.855 139 S CB 2.511 65.561 63.200 -0.250 0.000 1.116 139 S HN 1.103 nan 8.310 nan 0.000 0.472 140 G N -0.250 108.342 108.800 -0.347 0.000 2.322 140 G HA2 0.397 4.358 3.960 0.001 0.000 0.295 140 G HA3 0.397 4.358 3.960 0.001 0.000 0.295 140 G C -1.495 173.164 174.900 -0.402 0.000 1.369 140 G CA -0.791 44.120 45.100 -0.314 0.000 0.821 140 G HN 0.639 nan 8.290 nan 0.000 0.536 141 W N 1.341 122.605 121.300 -0.059 0.000 3.015 141 W HA 0.408 5.068 4.660 0.000 0.000 0.429 141 W C 1.022 177.570 176.519 0.048 0.000 0.976 141 W CA -0.170 57.107 57.345 -0.114 0.000 2.086 141 W CB 0.806 30.017 29.460 -0.414 0.000 1.125 141 W HN 0.798 nan 8.180 nan 0.000 0.721 142 G N 1.189 110.123 108.800 0.223 0.000 2.621 142 G HA2 -0.059 3.901 3.960 0.001 0.000 0.271 142 G HA3 -0.059 3.901 3.960 0.001 0.000 0.271 142 G C 0.038 174.879 174.900 -0.099 0.000 1.236 142 G CA -0.419 44.800 45.100 0.199 0.000 0.958 142 G HN -0.013 nan 8.290 nan 0.000 0.512 143 N N -0.901 117.556 118.700 -0.405 0.000 2.356 143 N HA -0.002 4.738 4.740 0.001 0.000 0.252 143 N C 1.436 176.781 175.510 -0.274 0.000 1.241 143 N CA 0.808 53.451 53.050 -0.679 0.000 0.861 143 N CB 0.894 39.045 38.487 -0.561 0.000 1.075 143 N HN 0.466 nan 8.380 nan 0.000 0.461 144 T N -0.974 113.444 114.554 -0.226 0.000 3.054 144 T HA 0.252 4.603 4.350 0.001 0.000 0.255 144 T C -0.049 174.605 174.700 -0.076 0.000 1.035 144 T CA -0.075 61.959 62.100 -0.110 0.000 0.941 144 T CB 0.133 68.956 68.868 -0.075 0.000 1.026 144 T HN 0.219 nan 8.240 nan 0.000 0.533 145 K N 1.726 122.073 120.400 -0.089 0.000 2.259 145 K HA 0.507 4.827 4.320 0.001 0.000 0.252 145 K C 0.798 177.377 176.600 -0.034 0.000 0.936 145 K CA -0.493 55.765 56.287 -0.047 0.000 0.810 145 K CB 1.893 34.371 32.500 -0.037 0.000 1.143 145 K HN 0.173 nan 8.250 nan 0.000 0.427 146 S N -0.754 114.938 115.700 -0.014 0.000 2.501 146 S HA -0.057 4.414 4.470 0.001 0.000 0.220 146 S C 0.900 175.505 174.600 0.007 0.000 0.997 146 S CA 0.411 58.611 58.200 0.000 0.000 0.919 146 S CB -0.080 63.124 63.200 0.007 0.000 0.778 146 S HN 0.511 nan 8.310 nan 0.000 0.523 147 S N -0.308 115.395 115.700 0.005 0.000 2.809 147 S HA 0.718 5.189 4.470 0.001 0.000 0.248 147 S C 0.305 174.912 174.600 0.011 0.000 1.071 147 S CA -0.192 58.014 58.200 0.011 0.000 1.059 147 S CB 0.487 63.693 63.200 0.010 0.000 0.923 147 S HN 0.793 nan 8.310 nan 0.000 0.516 148 G N 0.200 109.005 108.800 0.008 0.000 2.494 148 G HA2 0.569 4.529 3.960 0.001 0.000 0.308 148 G HA3 0.569 4.529 3.960 0.001 0.000 0.308 148 G C -1.717 173.189 174.900 0.011 0.000 1.263 148 G CA -0.550 44.558 45.100 0.014 0.000 0.840 148 G HN 0.146 nan 8.290 nan 0.000 0.479 149 T N 0.407 114.976 114.554 0.026 0.000 2.937 149 T HA 0.662 5.013 4.350 0.001 0.000 0.297 149 T C -0.988 173.741 174.700 0.047 0.000 0.991 149 T CA -0.296 61.828 62.100 0.040 0.000 0.990 149 T CB 1.311 70.267 68.868 0.146 0.000 0.991 149 T HN 0.955 nan 8.240 nan 0.000 0.440 150 S N 3.130 118.801 115.700 -0.049 0.000 2.614 150 S HA 0.498 4.969 4.470 0.001 0.000 0.259 150 S C -1.677 172.872 174.600 -0.086 0.000 1.118 150 S CA -0.588 57.619 58.200 0.010 0.000 1.065 150 S CB 0.284 63.482 63.200 -0.003 0.000 1.121 150 S HN 0.529 nan 8.310 nan 0.000 0.458 151 Y N 4.947 125.281 120.300 0.056 0.000 2.320 151 Y HA 0.492 5.043 4.550 0.001 0.000 0.334 151 Y C -1.550 174.392 175.900 0.071 0.000 1.055 151 Y CA -1.583 56.561 58.100 0.074 0.000 1.143 151 Y CB 0.896 39.408 38.460 0.086 0.000 1.193 151 Y HN 0.480 nan 8.280 nan 0.000 0.477 152 P HA 0.177 nan 4.420 nan 0.000 0.281 152 P C -0.545 176.885 177.300 0.217 0.000 1.249 152 P CA -0.323 62.869 63.100 0.153 0.000 0.810 152 P CB 1.887 33.644 31.700 0.096 0.000 1.008 153 D N -0.277 120.227 120.400 0.173 0.000 2.355 153 D HA 0.040 4.680 4.640 0.001 0.000 0.206 153 D C 0.796 177.255 176.300 0.265 0.000 1.010 153 D CA 0.666 54.756 54.000 0.150 0.000 0.875 153 D CB 0.465 41.312 40.800 0.078 0.000 0.966 153 D HN 0.257 nan 8.370 nan 0.000 0.512 154 V N -0.162 119.907 119.914 0.258 0.000 2.837 154 V HA 0.398 4.518 4.120 0.001 0.000 0.310 154 V C 0.147 176.329 176.094 0.146 0.000 1.059 154 V CA -1.234 61.225 62.300 0.265 0.000 1.004 154 V CB 1.732 33.621 31.823 0.110 0.000 1.045 154 V HN -0.152 nan 8.190 nan 0.000 0.465 155 L N 3.354 124.537 121.223 -0.066 0.000 2.455 155 L HA 0.374 4.714 4.340 0.001 0.000 0.272 155 L C 0.263 176.862 176.870 -0.451 0.000 1.174 155 L CA 0.704 55.124 54.840 -0.699 0.000 0.869 155 L CB -0.076 41.548 42.059 -0.724 0.000 1.130 155 L HN 0.729 nan 8.230 nan 0.000 0.474 156 K N 3.908 124.014 120.400 -0.491 0.000 2.156 156 K HA 0.505 4.825 4.320 0.001 0.000 0.254 156 K C -0.980 175.353 176.600 -0.445 0.000 0.950 156 K CA -0.408 55.653 56.287 -0.377 0.000 0.849 156 K CB 1.648 33.998 32.500 -0.250 0.000 1.100 156 K HN 0.615 nan 8.250 nan 0.000 0.434 157 c N 1.696 119.932 118.600 -0.606 0.000 2.667 157 c HA 0.715 5.285 4.570 0.001 0.000 0.323 157 c C -1.017 172.770 174.090 -0.505 0.000 1.214 157 c CA -0.792 55.145 56.329 -0.653 0.000 1.721 157 c CB 1.354 43.288 42.510 -0.960 0.000 2.275 157 c HN 0.747 nan 8.230 nan 0.000 0.491 158 L N 2.703 123.833 121.223 -0.154 0.000 2.588 158 L HA 0.488 4.828 4.340 0.001 0.000 0.263 158 L C -1.112 175.853 176.870 0.159 0.000 0.935 158 L CA -0.170 54.722 54.840 0.086 0.000 0.891 158 L CB 1.162 43.261 42.059 0.066 0.000 1.318 158 L HN 0.460 nan 8.230 nan 0.000 0.409 159 K N 3.638 124.188 120.400 0.250 0.000 2.276 159 K HA 0.848 5.169 4.320 0.001 0.000 0.285 159 K C -0.875 175.870 176.600 0.241 0.000 1.062 159 K CA -0.088 56.319 56.287 0.200 0.000 0.918 159 K CB 1.435 34.046 32.500 0.184 0.000 1.055 159 K HN 0.767 nan 8.250 nan 0.000 0.477 160 A N 5.631 128.526 122.820 0.124 0.000 2.488 160 A HA 0.607 4.927 4.320 0.001 0.000 0.298 160 A C -2.755 174.769 177.584 -0.100 0.000 1.044 160 A CA -1.365 50.679 52.037 0.012 0.000 0.693 160 A CB 1.900 20.921 19.000 0.034 0.000 1.272 160 A HN 0.391 nan 8.150 nan 0.000 0.402 161 P HA 0.505 nan 4.420 nan 0.000 0.284 161 P C -0.588 176.653 177.300 -0.097 0.000 1.258 161 P CA -0.400 62.613 63.100 -0.145 0.000 0.824 161 P CB 1.055 32.654 31.700 -0.169 0.000 1.038 162 I N 2.157 122.704 120.570 -0.038 0.000 2.496 162 I HA 0.099 4.269 4.170 0.001 0.000 0.285 162 I C 0.855 176.983 176.117 0.018 0.000 1.080 162 I CA -0.247 61.076 61.300 0.038 0.000 1.404 162 I CB 0.074 38.043 38.000 -0.052 0.000 1.403 162 I HN 0.120 nan 8.210 nan 0.000 0.539 163 L N 5.427 126.692 121.223 0.071 0.000 2.399 163 L HA 0.305 4.645 4.340 0.001 0.000 0.265 163 L C 0.752 177.656 176.870 0.055 0.000 1.089 163 L CA -0.617 54.246 54.840 0.038 0.000 0.802 163 L CB 1.245 43.328 42.059 0.040 0.000 1.180 163 L HN 0.679 nan 8.230 nan 0.000 0.454 164 S N -0.705 115.013 115.700 0.031 0.000 2.568 164 S HA -0.013 4.457 4.470 0.001 0.000 0.282 164 S C 0.573 175.205 174.600 0.054 0.000 1.338 164 S CA -0.633 57.586 58.200 0.031 0.000 1.045 164 S CB 0.698 63.909 63.200 0.018 0.000 0.873 164 S HN 0.604 nan 8.310 nan 0.000 0.516 165 D N 1.444 121.877 120.400 0.055 0.000 2.218 165 D HA -0.093 4.547 4.640 0.001 0.000 0.204 165 D C 1.973 178.310 176.300 0.061 0.000 0.976 165 D CA 1.334 55.377 54.000 0.072 0.000 0.853 165 D CB -0.308 40.530 40.800 0.063 0.000 0.939 165 D HN 0.623 nan 8.370 nan 0.000 0.481 166 S N 0.862 116.588 115.700 0.043 0.000 2.348 166 S HA -0.165 4.306 4.470 0.001 0.000 0.221 166 S C 2.189 176.808 174.600 0.033 0.000 1.033 166 S CA 2.114 60.334 58.200 0.034 0.000 1.010 166 S CB -0.149 63.065 63.200 0.022 0.000 0.891 166 S HN 0.314 nan 8.310 nan 0.000 0.442 167 S N -0.029 115.688 115.700 0.029 0.000 2.423 167 S HA -0.113 4.357 4.470 0.001 0.000 0.231 167 S C 2.208 176.824 174.600 0.027 0.000 1.014 167 S CA 1.057 59.268 58.200 0.018 0.000 0.965 167 S CB -1.399 61.809 63.200 0.013 0.000 0.785 167 S HN 0.696 nan 8.310 nan 0.000 0.495 168 c N 2.158 120.796 118.600 0.063 0.000 2.462 168 c HA 0.092 4.662 4.570 0.001 0.000 0.278 168 c C 2.712 176.888 174.090 0.144 0.000 1.253 168 c CA 1.086 57.482 56.329 0.112 0.000 1.713 168 c CB -1.093 41.490 42.510 0.122 0.000 2.049 168 c HN 0.650 nan 8.230 nan 0.000 0.477 169 K N 0.485 120.954 120.400 0.114 0.000 2.211 169 K HA -0.074 4.246 4.320 0.001 0.000 0.203 169 K C 2.217 178.866 176.600 0.081 0.000 1.050 169 K CA 1.536 57.895 56.287 0.120 0.000 0.945 169 K CB -0.183 32.371 32.500 0.091 0.000 0.732 169 K HN 0.419 nan 8.250 nan 0.000 0.451 170 S N 0.888 116.610 115.700 0.037 0.000 2.368 170 S HA -0.113 4.357 4.470 0.001 0.000 0.224 170 S C 2.098 176.669 174.600 -0.048 0.000 1.029 170 S CA 1.200 59.401 58.200 0.002 0.000 0.988 170 S CB -0.115 63.081 63.200 -0.007 0.000 0.838 170 S HN 0.437 nan 8.310 nan 0.000 0.462 171 A N -0.007 122.746 122.820 -0.112 0.000 1.968 171 A HA 0.046 4.366 4.320 0.001 0.000 0.217 171 A C 0.447 177.742 177.584 -0.481 0.000 1.169 171 A CA 0.962 52.795 52.037 -0.340 0.000 0.638 171 A CB -0.310 18.398 19.000 -0.486 0.000 0.812 171 A HN 0.544 nan 8.150 nan 0.000 0.446 172 Y N 0.312 120.644 120.300 0.052 0.000 2.495 172 Y HA 0.283 4.834 4.550 0.001 0.000 0.362 172 Y C -2.491 173.469 175.900 0.101 0.000 0.956 172 Y CA -3.399 54.767 58.100 0.110 0.000 1.127 172 Y CB 0.288 38.857 38.460 0.182 0.000 1.173 172 Y HN 0.166 nan 8.280 nan 0.000 0.639 173 P HA 0.022 nan 4.420 nan 0.000 0.261 173 P C 1.043 178.413 177.300 0.116 0.000 1.183 173 P CA 1.542 64.709 63.100 0.111 0.000 0.761 173 P CB 1.140 32.877 31.700 0.062 0.000 0.785 174 G N 3.399 112.259 108.800 0.100 0.000 2.184 174 G HA2 -0.307 3.654 3.960 0.001 0.000 0.264 174 G HA3 -0.307 3.654 3.960 0.001 0.000 0.264 174 G C 0.793 175.743 174.900 0.082 0.000 0.975 174 G CA 0.361 45.506 45.100 0.075 0.000 0.642 174 G HN 0.575 nan 8.290 nan 0.000 0.536 175 Q N -0.935 118.953 119.800 0.147 0.000 2.350 175 Q HA 0.328 4.669 4.340 0.001 0.000 0.225 175 Q C 0.754 176.879 176.000 0.208 0.000 0.878 175 Q CA -0.019 55.874 55.803 0.150 0.000 0.935 175 Q CB 0.824 29.708 28.738 0.243 0.000 1.099 175 Q HN 0.506 nan 8.270 nan 0.000 0.527 176 I N 2.326 123.025 120.570 0.214 0.000 2.365 176 I HA 0.145 4.316 4.170 0.001 0.000 0.291 176 I C 0.801 176.996 176.117 0.129 0.000 1.004 176 I CA 0.133 61.549 61.300 0.192 0.000 1.311 176 I CB 0.866 38.970 38.000 0.174 0.000 1.401 176 I HN 0.051 nan 8.210 nan 0.000 0.491 177 T N 1.033 115.662 114.554 0.124 0.000 2.938 177 T HA 0.288 4.639 4.350 0.001 0.000 0.285 177 T C 1.085 175.840 174.700 0.092 0.000 1.028 177 T CA -0.254 61.899 62.100 0.088 0.000 1.005 177 T CB 1.385 70.296 68.868 0.073 0.000 1.157 177 T HN 0.561 nan 8.240 nan 0.000 0.550 178 S N 0.080 115.819 115.700 0.065 0.000 2.555 178 S HA -0.038 4.432 4.470 0.001 0.000 0.230 178 S C 0.930 175.572 174.600 0.070 0.000 0.978 178 S CA 0.093 58.327 58.200 0.057 0.000 0.934 178 S CB -0.673 62.540 63.200 0.022 0.000 0.766 178 S HN 0.685 nan 8.310 nan 0.000 0.533 179 N N 0.923 119.680 118.700 0.095 0.000 2.268 179 N HA 0.357 5.097 4.740 0.001 0.000 0.204 179 N C -0.346 175.300 175.510 0.227 0.000 1.124 179 N CA 0.283 53.420 53.050 0.146 0.000 0.838 179 N CB 0.237 38.827 38.487 0.171 0.000 0.994 179 N HN 0.544 nan 8.380 nan 0.000 0.489 180 M N 0.133 119.856 119.600 0.205 0.000 2.593 180 M HA 0.495 4.975 4.480 0.001 0.000 0.290 180 M C -1.267 175.184 176.300 0.252 0.000 1.244 180 M CA -1.057 54.355 55.300 0.188 0.000 0.857 180 M CB 2.656 35.333 32.600 0.128 0.000 1.738 180 M HN -0.049 nan 8.290 nan 0.000 0.461 181 F N -1.148 118.847 119.950 0.076 0.000 2.645 181 F HA 0.836 5.363 4.527 0.001 0.000 0.310 181 F C -1.664 174.187 175.800 0.085 0.000 1.102 181 F CA -1.199 56.842 58.000 0.068 0.000 0.952 181 F CB 0.849 39.889 39.000 0.067 0.000 1.326 181 F HN 0.543 nan 8.300 nan 0.000 0.456 182 c N 2.186 120.883 118.600 0.162 0.000 2.366 182 c HA 0.943 5.513 4.570 0.001 0.000 0.345 182 c C 0.039 174.268 174.090 0.231 0.000 1.209 182 c CA -0.131 56.243 56.329 0.075 0.000 2.050 182 c CB 0.719 43.275 42.510 0.075 0.000 2.359 182 c HN 1.069 nan 8.230 nan 0.000 0.527 183 A N 2.157 125.109 122.820 0.219 0.000 2.530 183 A HA 0.653 4.973 4.320 0.001 0.000 0.279 183 A C -1.492 176.149 177.584 0.096 0.000 1.109 183 A CA -0.363 51.758 52.037 0.140 0.000 0.763 183 A CB 0.263 19.276 19.000 0.022 0.000 1.257 183 A HN 0.769 nan 8.150 nan 0.000 0.424 184 Y N 2.672 123.002 120.300 0.050 0.000 2.350 184 Y HA 0.330 4.881 4.550 0.001 0.000 0.340 184 Y C 1.292 177.206 175.900 0.024 0.000 1.006 184 Y CA -0.713 57.408 58.100 0.034 0.000 1.166 184 Y CB 1.095 39.572 38.460 0.029 0.000 1.168 184 Y HN 0.626 nan 8.280 nan 0.000 0.502 185 L N 1.631 122.929 121.223 0.125 0.000 2.353 185 L HA -0.154 4.186 4.340 0.001 0.000 0.220 185 L C 1.206 178.119 176.870 0.072 0.000 1.133 185 L CA 1.101 55.982 54.840 0.069 0.000 0.798 185 L CB -0.179 41.900 42.059 0.033 0.000 0.922 185 L HN 0.681 nan 8.230 nan 0.000 0.445 186 E N 0.393 120.656 120.200 0.106 0.000 2.274 186 E HA 0.095 4.445 4.350 0.001 0.000 0.194 186 E C 0.948 177.579 176.600 0.052 0.000 0.996 186 E CA 0.582 57.022 56.400 0.067 0.000 0.840 186 E CB -0.086 29.652 29.700 0.063 0.000 0.772 186 E HN 0.378 nan 8.360 nan 0.000 0.491 187 G N 1.629 110.478 108.800 0.081 0.000 3.445 187 G HA2 -0.240 3.721 3.960 0.001 0.000 0.680 187 G HA3 -0.240 3.721 3.960 0.001 0.000 0.680 187 G C -0.916 173.999 174.900 0.025 0.000 0.972 187 G CA -0.317 44.818 45.100 0.059 0.000 0.798 187 G HN 0.136 nan 8.290 nan 0.000 0.461 188 K N 0.440 120.844 120.400 0.006 0.000 7.314 188 K HA 0.005 4.325 4.320 0.001 0.000 0.694 188 K C -0.328 176.360 176.600 0.147 0.000 2.568 188 K CA 1.569 57.879 56.287 0.037 0.000 1.889 188 K CB -0.157 32.295 32.500 -0.080 0.000 2.060 188 K HN 1.262 nan 8.250 nan 0.000 0.284 189 D N -0.181 120.291 120.400 0.120 0.000 2.808 189 D HA 0.250 4.890 4.640 0.001 0.000 0.294 189 D C -1.123 175.242 176.300 0.108 0.000 1.278 189 D CA 0.263 54.346 54.000 0.138 0.000 0.756 189 D CB 0.879 41.743 40.800 0.107 0.000 1.271 189 D HN 0.351 nan 8.370 nan 0.000 0.425 190 S N -0.474 115.305 115.700 0.132 0.000 2.707 190 S HA 0.814 5.284 4.470 0.001 0.000 0.276 190 S C 0.001 174.639 174.600 0.063 0.000 1.179 190 S CA -0.457 57.810 58.200 0.111 0.000 0.992 190 S CB 1.500 64.813 63.200 0.188 0.000 1.030 190 S HN 0.798 nan 8.310 nan 0.000 0.554 191 c N -0.590 118.048 118.600 0.063 0.000 3.293 191 c HA 0.519 5.090 4.570 0.001 0.000 0.362 191 c C -1.433 172.719 174.090 0.103 0.000 1.539 191 c CA -0.509 55.853 56.329 0.055 0.000 1.201 191 c CB 0.813 43.329 42.510 0.010 0.000 1.770 191 c HN 0.996 nan 8.230 nan 0.000 0.440 192 Q N 0.773 120.644 119.800 0.119 0.000 2.269 192 Q HA 0.416 4.757 4.340 0.001 0.000 0.300 192 Q C 0.959 177.149 176.000 0.316 0.000 1.070 192 Q CA 2.147 58.075 55.803 0.209 0.000 0.957 192 Q CB 0.151 29.025 28.738 0.227 0.000 1.131 192 Q HN 1.518 nan 8.270 nan 0.000 0.377 193 G N 2.609 111.622 108.800 0.355 0.000 2.238 193 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 193 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 193 G C 0.478 175.638 174.900 0.432 0.000 0.996 193 G CA 0.078 45.462 45.100 0.473 0.000 0.632 193 G HN 0.613 nan 8.290 nan 0.000 0.503 194 D N 1.247 121.822 120.400 0.293 0.000 2.350 194 D HA 0.189 4.829 4.640 0.001 0.000 0.213 194 D C 1.243 177.672 176.300 0.214 0.000 1.031 194 D CA 0.783 54.925 54.000 0.237 0.000 0.861 194 D CB 0.217 41.114 40.800 0.161 0.000 0.926 194 D HN 0.427 nan 8.370 nan 0.000 0.520 195 S N -0.434 115.400 115.700 0.223 0.000 2.549 195 S HA 0.376 4.847 4.470 0.001 0.000 0.286 195 S C 1.541 176.188 174.600 0.078 0.000 1.314 195 S CA 0.336 58.654 58.200 0.196 0.000 1.062 195 S CB 1.366 64.798 63.200 0.387 0.000 0.865 195 S HN 0.406 nan 8.310 nan 0.000 0.498 196 G N 1.872 110.708 108.800 0.059 0.000 2.234 196 G HA2 -0.157 3.803 3.960 0.001 0.000 0.235 196 G HA3 -0.157 3.803 3.960 0.001 0.000 0.235 196 G C 0.434 175.388 174.900 0.090 0.000 0.997 196 G CA -0.228 44.884 45.100 0.021 0.000 0.623 196 G HN 1.155 nan 8.290 nan 0.000 0.514 197 G N 1.116 109.994 108.800 0.129 0.000 2.667 197 G HA2 0.535 4.496 3.960 0.001 0.000 0.250 197 G HA3 0.535 4.496 3.960 0.001 0.000 0.250 197 G C -1.704 173.287 174.900 0.151 0.000 1.212 197 G CA -0.017 45.168 45.100 0.142 0.000 0.874 197 G HN 0.390 nan 8.290 nan 0.000 0.561 198 P HA 0.336 nan 4.420 nan 0.000 0.281 198 P C -0.882 176.477 177.300 0.099 0.000 1.249 198 P CA -0.416 62.777 63.100 0.156 0.000 0.810 198 P CB 1.918 33.779 31.700 0.269 0.000 1.008 199 V N 3.077 123.025 119.914 0.056 0.000 2.398 199 V HA 0.177 4.298 4.120 0.001 0.000 0.282 199 V C 0.076 176.173 176.094 0.006 0.000 1.014 199 V CA -0.623 61.666 62.300 -0.019 0.000 0.838 199 V CB 1.847 33.609 31.823 -0.101 0.000 1.018 199 V HN 0.267 nan 8.190 nan 0.000 0.432 200 V N 4.053 123.967 119.914 -0.000 0.000 2.398 200 V HA 0.503 4.623 4.120 0.001 0.000 0.286 200 V C -0.184 175.893 176.094 -0.029 0.000 1.026 200 V CA -0.328 61.945 62.300 -0.045 0.000 0.868 200 V CB 1.647 33.417 31.823 -0.088 0.000 0.982 200 V HN 0.965 nan 8.190 nan 0.000 0.443 201 c N 2.627 121.198 118.600 -0.049 0.000 2.431 201 c HA 0.566 5.137 4.570 0.001 0.000 0.321 201 c C 0.871 174.932 174.090 -0.048 0.000 1.202 201 c CA -0.835 55.466 56.329 -0.047 0.000 1.398 201 c CB 0.494 42.961 42.510 -0.071 0.000 2.047 201 c HN 1.004 nan 8.230 nan 0.000 0.465 202 S N 1.236 116.917 115.700 -0.032 0.000 3.641 202 S HA -0.110 4.361 4.470 0.001 0.000 0.346 202 S C 1.215 175.795 174.600 -0.033 0.000 1.074 202 S CA 1.677 59.860 58.200 -0.029 0.000 1.026 202 S CB -1.495 61.684 63.200 -0.036 0.000 0.908 202 S HN 2.518 nan 8.310 nan 0.000 0.479 203 G N -0.407 108.372 108.800 -0.035 0.000 2.148 203 G HA2 -0.319 3.642 3.960 0.001 0.000 0.254 203 G HA3 -0.319 3.642 3.960 0.001 0.000 0.254 203 G C -0.095 174.754 174.900 -0.084 0.000 0.981 203 G CA 1.000 46.071 45.100 -0.048 0.000 0.670 203 G HN 0.712 nan 8.290 nan 0.000 0.528 210 Q N 1.918 121.727 119.800 0.015 0.000 2.391 210 Q HA 0.484 4.825 4.340 0.001 0.000 0.211 210 Q C 0.648 176.783 176.000 0.225 0.000 0.908 210 Q CA 0.851 56.672 55.803 0.030 0.000 0.920 210 Q CB 1.623 30.295 28.738 -0.110 0.000 1.056 210 Q HN 0.738 nan 8.270 nan 0.000 0.523 211 G N 0.092 109.061 108.800 0.281 0.000 2.672 211 G HA2 0.687 4.648 3.960 0.001 0.000 0.292 211 G HA3 0.687 4.648 3.960 0.001 0.000 0.292 211 G C -1.316 173.724 174.900 0.234 0.000 1.375 211 G CA -0.559 44.785 45.100 0.406 0.000 0.890 211 G HN 0.021 nan 8.290 nan 0.000 0.476 212 I N 0.739 121.460 120.570 0.253 0.000 2.499 212 I HA 0.229 4.400 4.170 0.001 0.000 0.288 212 I C -0.043 176.253 176.117 0.298 0.000 1.048 212 I CA -1.049 60.383 61.300 0.220 0.000 1.062 212 I CB 2.375 40.471 38.000 0.160 0.000 1.238 212 I HN 0.140 nan 8.210 nan 0.000 0.426 213 V N 5.174 125.281 119.914 0.322 0.000 2.506 213 V HA -0.063 4.058 4.120 0.001 0.000 0.296 213 V C 0.877 177.064 176.094 0.155 0.000 1.004 213 V CA 0.898 63.368 62.300 0.283 0.000 1.150 213 V CB 0.720 32.693 31.823 0.250 0.000 0.911 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 5.213 120.896 115.700 -0.029 0.000 3.200 214 S HA 0.374 4.844 4.470 0.001 0.000 0.209 214 S C 0.052 174.744 174.600 0.154 0.000 0.869 214 S CA 0.118 58.421 58.200 0.172 0.000 0.820 214 S CB 0.493 63.787 63.200 0.156 0.000 0.834 214 S HN 0.880 nan 8.310 nan 0.000 0.622 215 W N -0.092 121.040 121.300 -0.280 0.000 2.871 215 W HA 0.649 5.309 4.660 0.000 0.000 0.416 215 W C -0.408 175.919 176.519 -0.321 0.000 1.108 215 W CA -0.383 56.797 57.345 -0.275 0.000 1.179 215 W CB 0.285 29.578 29.460 -0.279 0.000 1.479 215 W HN 0.666 nan 8.180 nan 0.000 0.598 216 G N 0.163 108.965 108.800 0.004 0.000 2.328 216 G HA2 0.390 4.350 3.960 0.001 0.000 0.295 216 G HA3 0.390 4.350 3.960 0.001 0.000 0.295 216 G C -1.894 173.121 174.900 0.192 0.000 1.413 216 G CA -0.167 44.819 45.100 -0.191 0.000 0.817 216 G HN 0.671 nan 8.290 nan 0.000 0.546 220 c N 0.979 119.610 118.600 0.051 0.000 3.206 220 c HA 0.788 5.359 4.570 0.001 0.000 0.206 220 c C -0.540 173.573 174.090 0.039 0.000 1.836 220 c CA -0.577 55.776 56.329 0.041 0.000 1.382 220 c CB -0.868 41.659 42.510 0.028 0.000 2.405 220 c HN 0.569 nan 8.230 nan 0.000 0.516 221 Q N 1.154 120.979 119.800 0.042 0.000 2.898 221 Q HA 0.103 4.443 4.340 0.001 0.000 0.228 221 Q C -1.078 174.936 176.000 0.024 0.000 1.012 221 Q CA -0.296 55.525 55.803 0.030 0.000 0.972 221 Q CB 0.851 29.608 28.738 0.031 0.000 2.038 221 Q HN 0.780 nan 8.270 nan 0.000 0.497 222 K N 0.811 121.220 120.400 0.016 0.000 2.485 222 K HA 0.180 4.500 4.320 0.001 0.000 0.277 222 K C -0.042 176.550 176.600 -0.014 0.000 0.990 222 K CA 0.819 57.113 56.287 0.011 0.000 0.994 222 K CB 0.299 32.804 32.500 0.008 0.000 0.906 222 K HN 0.728 nan 8.250 nan 0.000 0.488 223 N N 0.418 119.106 118.700 -0.020 0.000 2.778 223 N HA -0.151 4.589 4.740 0.001 0.000 0.249 223 N C -1.157 174.268 175.510 -0.141 0.000 1.069 223 N CA 0.859 53.870 53.050 -0.065 0.000 0.831 223 N CB -0.337 38.110 38.487 -0.067 0.000 1.142 223 N HN 0.575 nan 8.380 nan 0.000 0.573 224 K N 0.011 120.354 120.400 -0.095 0.000 2.827 224 K HA 0.270 4.590 4.320 0.001 0.000 0.186 224 K C -2.533 174.092 176.600 0.042 0.000 1.093 224 K CA -1.164 55.048 56.287 -0.124 0.000 0.993 224 K CB 1.535 34.008 32.500 -0.046 0.000 1.199 224 K HN 0.130 nan 8.250 nan 0.000 0.598 225 P HA 0.080 nan 4.420 nan 0.000 0.274 225 P C 0.384 177.707 177.300 0.037 0.000 1.256 225 P CA -0.179 62.971 63.100 0.083 0.000 0.795 225 P CB 0.867 32.610 31.700 0.072 0.000 1.038 226 G N -0.194 108.589 108.800 -0.029 0.000 2.483 226 G HA2 0.402 4.362 3.960 0.001 0.000 0.248 226 G HA3 0.402 4.362 3.960 0.001 0.000 0.248 226 G C -0.510 173.984 174.900 -0.676 0.000 1.248 226 G CA -0.381 44.513 45.100 -0.344 0.000 0.838 226 G HN 0.337 nan 8.290 nan 0.000 0.566 227 V N 2.108 121.319 119.914 -1.171 0.000 2.435 227 V HA 0.471 4.591 4.120 0.001 0.000 0.290 227 V C -0.882 174.436 176.094 -1.294 0.000 1.030 227 V CA -0.566 61.004 62.300 -1.218 0.000 0.881 227 V CB 0.845 31.534 31.823 -1.889 0.000 0.983 227 V HN 0.636 nan 8.190 nan 0.000 0.445 228 Y N 0.721 120.614 120.300 -0.679 0.000 2.499 228 Y HA 0.476 5.026 4.550 0.001 0.000 0.347 228 Y C 0.756 176.445 175.900 -0.353 0.000 0.987 228 Y CA -0.910 56.847 58.100 -0.571 0.000 1.044 228 Y CB 1.830 39.754 38.460 -0.893 0.000 1.245 228 Y HN 0.532 nan 8.280 nan 0.000 0.461 229 T N 2.547 117.149 114.554 0.081 0.000 2.888 229 T HA 0.044 4.394 4.350 0.001 0.000 0.301 229 T C 0.082 175.009 174.700 0.377 0.000 1.001 229 T CA -0.426 61.796 62.100 0.203 0.000 1.147 229 T CB 0.189 69.151 68.868 0.158 0.000 0.931 229 T HN 0.387 nan 8.240 nan 0.000 0.541 230 K N 4.019 124.703 120.400 0.473 0.000 2.150 230 K HA 0.197 4.518 4.320 0.001 0.000 0.261 230 K C 1.107 177.959 176.600 0.421 0.000 1.127 230 K CA -0.326 56.269 56.287 0.513 0.000 0.989 230 K CB -0.153 32.572 32.500 0.375 0.000 1.475 230 K HN 0.402 nan 8.250 nan 0.000 0.391 231 V N 2.894 123.047 119.914 0.398 0.000 2.380 231 V HA -0.398 3.722 4.120 0.001 0.000 0.251 231 V C 2.396 178.651 176.094 0.268 0.000 1.063 231 V CA 2.078 64.605 62.300 0.379 0.000 1.055 231 V CB -1.138 30.832 31.823 0.246 0.000 0.657 231 V HN 0.985 nan 8.190 nan 0.000 0.455 232 c N 0.542 119.217 118.600 0.124 0.000 2.409 232 c HA -0.123 4.447 4.570 0.001 0.000 0.284 232 c C 2.256 176.337 174.090 -0.014 0.000 1.354 232 c CA 0.845 57.197 56.329 0.038 0.000 1.787 232 c CB -1.729 40.770 42.510 -0.020 0.000 1.900 232 c HN 0.595 nan 8.230 nan 0.000 0.520 233 N N 0.052 118.685 118.700 -0.112 0.000 2.494 233 N HA 0.048 4.788 4.740 0.001 0.000 0.182 233 N C 0.726 175.958 175.510 -0.464 0.000 1.076 233 N CA 0.958 53.800 53.050 -0.347 0.000 0.908 233 N CB -0.365 37.778 38.487 -0.573 0.000 0.967 233 N HN 0.767 nan 8.380 nan 0.000 0.449 234 Y N -1.090 119.292 120.300 0.137 0.000 2.481 234 Y HA 0.262 4.812 4.550 0.000 0.000 0.247 234 Y C 1.829 177.886 175.900 0.260 0.000 1.151 234 Y CA -0.325 57.926 58.100 0.251 0.000 1.238 234 Y CB 0.084 38.731 38.460 0.312 0.000 1.179 234 Y HN -0.211 nan 8.280 nan 0.000 0.524 235 V N -0.635 119.418 119.914 0.233 0.000 2.282 235 V HA -0.343 3.777 4.120 0.001 0.000 0.249 235 V C 2.492 178.656 176.094 0.117 0.000 1.057 235 V CA 2.390 64.778 62.300 0.146 0.000 1.032 235 V CB -0.783 31.083 31.823 0.072 0.000 0.645 235 V HN 0.481 nan 8.190 nan 0.000 0.447 236 S N -1.341 114.434 115.700 0.124 0.000 2.353 236 S HA -0.290 4.181 4.470 0.001 0.000 0.222 236 S C 1.665 176.345 174.600 0.132 0.000 1.035 236 S CA 2.153 60.412 58.200 0.098 0.000 1.025 236 S CB -0.519 62.738 63.200 0.096 0.000 0.902 236 S HN 0.738 nan 8.310 nan 0.000 0.440 237 W N 1.885 123.222 121.300 0.062 0.000 2.358 237 W HA -0.055 4.606 4.660 0.001 0.000 0.303 237 W C 1.757 178.277 176.519 0.002 0.000 1.208 237 W CA 1.478 58.858 57.345 0.058 0.000 1.274 237 W CB -0.539 29.027 29.460 0.176 0.000 1.138 237 W HN 0.321 nan 8.180 nan 0.000 0.515 238 I N 0.791 121.314 120.570 -0.079 0.000 2.142 238 I HA -0.341 3.829 4.170 0.001 0.000 0.240 238 I C 2.432 178.296 176.117 -0.421 0.000 1.078 238 I CA 1.792 62.859 61.300 -0.388 0.000 1.343 238 I CB -0.701 37.245 38.000 -0.090 0.000 1.046 238 I HN -0.072 nan 8.210 nan 0.000 0.405 239 K N 0.454 120.718 120.400 -0.228 0.000 2.057 239 K HA -0.217 4.103 4.320 0.001 0.000 0.207 239 K C 2.168 178.618 176.600 -0.251 0.000 1.049 239 K CA 1.447 57.605 56.287 -0.216 0.000 0.931 239 K CB -0.170 32.264 32.500 -0.110 0.000 0.714 239 K HN 0.434 nan 8.250 nan 0.000 0.440 240 Q N -0.245 119.418 119.800 -0.228 0.000 2.123 240 Q HA -0.072 4.268 4.340 0.001 0.000 0.199 240 Q C 2.061 177.880 176.000 -0.301 0.000 0.966 240 Q CA 1.430 57.112 55.803 -0.202 0.000 0.845 240 Q CB 0.020 28.691 28.738 -0.113 0.000 0.907 240 Q HN 0.266 nan 8.270 nan 0.000 0.439 241 T N 2.149 116.402 114.554 -0.502 0.000 2.737 241 T HA -0.116 4.234 4.350 0.001 0.000 0.265 241 T C 2.011 176.351 174.700 -0.601 0.000 1.038 241 T CA 1.425 63.173 62.100 -0.587 0.000 1.144 241 T CB -0.300 67.968 68.868 -1.000 0.000 0.866 241 T HN 0.454 nan 8.240 nan 0.000 0.434 242 I N 0.414 120.477 120.570 -0.845 0.000 2.361 242 I HA 0.013 4.183 4.170 0.001 0.000 0.251 242 I C 2.611 178.447 176.117 -0.468 0.000 1.133 242 I CA 1.352 61.970 61.300 -1.135 0.000 1.413 242 I CB -0.614 36.497 38.000 -1.481 0.000 1.073 242 I HN 0.112 nan 8.210 nan 0.000 0.424 243 A N 0.754 123.381 122.820 -0.322 0.000 2.067 243 A HA -0.014 4.307 4.320 0.001 0.000 0.219 243 A C 2.198 179.731 177.584 -0.085 0.000 1.158 243 A CA 1.604 53.550 52.037 -0.152 0.000 0.661 243 A CB -0.503 18.418 19.000 -0.131 0.000 0.801 243 A HN 0.523 nan 8.150 nan 0.000 0.452 244 S N 0.015 115.651 115.700 -0.107 0.000 2.568 244 S HA 0.216 4.686 4.470 0.001 0.000 0.232 244 S C 0.251 174.856 174.600 0.008 0.000 0.975 244 S CA -0.538 57.635 58.200 -0.045 0.000 0.949 244 S CB -0.096 63.069 63.200 -0.058 0.000 0.829 244 S HN 0.577 nan 8.310 nan 0.000 0.479 245 N N 0.000 118.736 118.700 0.061 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.171 53.050 0.202 0.000 0.885 245 N CB 0.000 38.657 38.487 0.284 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667