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 2r9p_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.101 176.117 -0.027 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 16 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 17 V N 4.183 124.100 119.914 0.005 0.000 2.427 17 V HA 0.697 4.818 4.120 0.001 0.000 0.286 17 V C 1.133 177.234 176.094 0.012 0.000 1.034 17 V CA 0.578 62.885 62.300 0.012 0.000 0.893 17 V CB 1.369 33.218 31.823 0.042 0.000 0.982 17 V HN 1.133 nan 8.190 nan 0.000 0.452 18 G N 3.491 112.291 108.800 0.001 0.000 2.143 18 G HA2 -0.157 3.803 3.960 0.001 0.000 0.248 18 G HA3 -0.157 3.803 3.960 0.001 0.000 0.248 18 G C 0.491 175.394 174.900 0.006 0.000 0.991 18 G CA 0.332 45.424 45.100 -0.013 0.000 0.689 18 G HN 1.286 nan 8.290 nan 0.000 0.522 19 G N -0.630 108.180 108.800 0.017 0.000 2.849 19 G HA2 0.876 4.836 3.960 0.001 0.000 0.174 19 G HA3 0.876 4.836 3.960 0.001 0.000 0.174 19 G C -0.351 174.615 174.900 0.110 0.000 1.370 19 G CA -0.279 44.847 45.100 0.043 0.000 1.040 19 G HN 1.454 nan 8.290 nan 0.000 0.582 20 Y N -3.189 117.098 120.300 -0.022 0.000 2.609 20 Y HA 0.646 5.196 4.550 0.001 0.000 0.336 20 Y C -0.382 175.505 175.900 -0.021 0.000 1.129 20 Y CA -1.367 56.724 58.100 -0.016 0.000 1.040 20 Y CB 0.550 39.005 38.460 -0.007 0.000 1.310 20 Y HN 0.431 nan 8.280 nan 0.000 0.460 21 T N 2.738 117.355 114.554 0.105 0.000 2.834 21 T HA 0.216 4.566 4.350 0.001 0.000 0.298 21 T C 0.035 174.801 174.700 0.109 0.000 0.966 21 T CA -0.207 61.916 62.100 0.038 0.000 1.141 21 T CB -0.441 68.490 68.868 0.105 0.000 0.905 21 T HN 0.790 nan 8.240 nan 0.000 0.535 22 c N 3.686 122.264 118.600 -0.037 0.000 2.702 22 c HA 0.092 4.662 4.570 0.001 0.000 0.411 22 c C 1.382 175.573 174.090 0.169 0.000 1.286 22 c CA -0.739 55.618 56.329 0.047 0.000 1.979 22 c CB -0.641 41.827 42.510 -0.070 0.000 2.728 22 c HN 0.820 nan 8.230 nan 0.000 0.652 23 E N 1.434 121.700 120.200 0.111 0.000 2.392 23 E HA -0.014 4.337 4.350 0.001 0.000 0.264 23 E C 0.916 177.458 176.600 -0.097 0.000 1.024 23 E CA -0.087 56.320 56.400 0.011 0.000 0.903 23 E CB 0.492 30.205 29.700 0.023 0.000 0.963 23 E HN 0.670 nan 8.360 nan 0.000 0.432 24 E N 3.164 123.187 120.200 -0.294 0.000 2.033 24 E HA -0.246 4.105 4.350 0.001 0.000 0.199 24 E C 0.499 177.014 176.600 -0.141 0.000 1.011 24 E CA 1.270 57.417 56.400 -0.421 0.000 0.815 24 E CB -0.119 29.345 29.700 -0.393 0.000 0.755 24 E HN 0.394 nan 8.360 nan 0.000 0.451 25 N N -0.135 118.512 118.700 -0.089 0.000 3.324 25 N HA 0.040 4.780 4.740 0.001 0.000 0.302 25 N C -0.436 175.061 175.510 -0.023 0.000 1.360 25 N CA -0.090 52.935 53.050 -0.042 0.000 1.190 25 N CB 0.391 38.861 38.487 -0.029 0.000 1.462 25 N HN 0.038 nan 8.380 nan 0.000 0.532 26 S N -1.226 114.457 115.700 -0.028 0.000 2.661 26 S HA 0.212 4.683 4.470 0.001 0.000 0.275 26 S C 0.115 174.686 174.600 -0.048 0.000 1.075 26 S CA -0.373 57.821 58.200 -0.009 0.000 1.251 26 S CB 0.308 63.519 63.200 0.018 0.000 1.167 26 S HN 0.141 nan 8.310 nan 0.000 0.648 27 L N 2.694 123.816 121.223 -0.168 0.000 2.679 27 L HA 0.439 4.779 4.340 0.001 0.000 0.238 27 L C -2.343 174.180 176.870 -0.578 0.000 1.330 27 L CA -1.499 53.031 54.840 -0.517 0.000 0.935 27 L CB 1.014 42.726 42.059 -0.578 0.000 1.243 27 L HN 0.087 nan 8.230 nan 0.000 0.484 28 P HA -0.114 nan 4.420 nan 0.000 0.236 28 P C 1.141 178.415 177.300 -0.043 0.000 1.177 28 P CA 0.793 63.835 63.100 -0.097 0.000 0.773 28 P CB -0.032 31.680 31.700 0.020 0.000 0.878 29 Y N -1.030 119.290 120.300 0.033 0.000 2.544 29 Y HA 0.231 4.782 4.550 0.001 0.000 0.286 29 Y C 1.142 177.068 175.900 0.043 0.000 1.141 29 Y CA -0.762 57.361 58.100 0.037 0.000 1.299 29 Y CB -1.394 37.087 38.460 0.036 0.000 1.030 29 Y HN -0.141 nan 8.280 nan 0.000 0.543 30 Q N 2.725 122.327 119.800 -0.330 0.000 2.297 30 Q HA 0.402 4.742 4.340 0.001 0.000 0.267 30 Q C -0.390 175.651 176.000 0.068 0.000 1.006 30 Q CA -0.319 55.411 55.803 -0.121 0.000 0.896 30 Q CB 1.071 29.630 28.738 -0.297 0.000 1.186 30 Q HN 0.365 nan 8.270 nan 0.000 0.392 31 V N 1.006 121.007 119.914 0.144 0.000 3.113 31 V HA 0.949 5.069 4.120 0.001 0.000 0.316 31 V C -0.670 175.551 176.094 0.211 0.000 1.125 31 V CA -0.356 62.030 62.300 0.143 0.000 1.026 31 V CB 1.963 33.819 31.823 0.056 0.000 1.080 31 V HN 0.885 nan 8.190 nan 0.000 0.444 32 S N 1.507 117.249 115.700 0.070 0.000 2.542 32 S HA 0.790 5.261 4.470 0.001 0.000 0.293 32 S C -0.897 173.596 174.600 -0.178 0.000 1.089 32 S CA -0.852 57.334 58.200 -0.022 0.000 0.961 32 S CB 1.473 64.612 63.200 -0.101 0.000 1.062 32 S HN 0.907 nan 8.310 nan 0.000 0.483 33 L N 2.600 123.632 121.223 -0.318 0.000 2.295 33 L HA 0.591 4.931 4.340 0.001 0.000 0.285 33 L C -0.280 176.282 176.870 -0.512 0.000 1.035 33 L CA -0.662 53.898 54.840 -0.468 0.000 0.806 33 L CB 1.172 42.802 42.059 -0.714 0.000 1.214 33 L HN 0.764 nan 8.230 nan 0.000 0.426 38 G N 1.793 110.570 108.800 -0.038 0.000 2.320 38 G HA2 -0.270 3.691 3.960 0.001 0.000 0.242 38 G HA3 -0.270 3.691 3.960 0.001 0.000 0.242 38 G C 0.177 175.066 174.900 -0.018 0.000 1.033 38 G CA 0.683 45.760 45.100 -0.037 0.000 0.620 38 G HN 2.052 nan 8.290 nan 0.000 0.517 39 S N -0.945 114.757 115.700 0.003 0.000 2.570 39 S HA 0.603 5.074 4.470 0.001 0.000 0.270 39 S C -0.746 173.892 174.600 0.063 0.000 1.149 39 S CA -0.570 57.655 58.200 0.042 0.000 0.837 39 S CB 1.436 64.659 63.200 0.039 0.000 1.124 39 S HN 0.538 nan 8.310 nan 0.000 0.465 40 H N 1.317 120.381 119.070 -0.009 0.000 3.070 40 H HA 0.318 4.874 4.556 0.001 0.000 0.313 40 H C 0.434 175.789 175.328 0.045 0.000 0.997 40 H CA 0.806 56.820 56.048 -0.056 0.000 1.438 40 H CB 0.009 29.663 29.762 -0.180 0.000 1.455 40 H HN 0.683 nan 8.280 nan 0.000 0.575 41 F N -0.842 119.113 119.950 0.008 0.000 2.834 41 F HA 0.467 4.994 4.527 0.001 0.000 0.332 41 F C -0.119 175.708 175.800 0.045 0.000 1.056 41 F CA -0.480 57.524 58.000 0.006 0.000 1.178 41 F CB 0.364 39.346 39.000 -0.031 0.000 1.037 41 F HN 0.391 nan 8.300 nan 0.000 0.580 42 c N 0.490 118.803 118.600 -0.479 0.000 3.321 42 c HA 0.788 5.358 4.570 0.001 0.000 0.329 42 c C 0.641 174.629 174.090 -0.170 0.000 1.394 42 c CA -0.444 55.694 56.329 -0.318 0.000 1.291 42 c CB 1.193 43.395 42.510 -0.513 0.000 1.606 42 c HN 0.681 nan 8.230 nan 0.000 0.463 43 G N -0.275 108.510 108.800 -0.025 0.000 2.642 43 G HA2 0.834 4.794 3.960 0.001 0.000 0.291 43 G HA3 0.834 4.794 3.960 0.001 0.000 0.291 43 G C -0.337 174.568 174.900 0.008 0.000 1.345 43 G CA 0.148 45.287 45.100 0.065 0.000 1.043 43 G HN 1.416 nan 8.290 nan 0.000 0.528 44 G N -1.937 106.904 108.800 0.067 0.000 2.550 44 G HA2 0.529 4.490 3.960 0.001 0.000 0.293 44 G HA3 0.529 4.490 3.960 0.001 0.000 0.293 44 G C -1.433 173.542 174.900 0.126 0.000 1.402 44 G CA -0.263 44.879 45.100 0.070 0.000 0.784 44 G HN 0.852 nan 8.290 nan 0.000 0.482 45 S N -0.763 115.020 115.700 0.139 0.000 2.521 45 S HA 0.538 5.009 4.470 0.001 0.000 0.295 45 S C -0.962 173.736 174.600 0.164 0.000 1.098 45 S CA -0.486 57.831 58.200 0.195 0.000 0.999 45 S CB 1.748 65.057 63.200 0.181 0.000 1.034 45 S HN 0.733 nan 8.310 nan 0.000 0.483 46 L N 4.926 126.259 121.223 0.184 0.000 2.278 46 L HA 0.478 4.819 4.340 0.001 0.000 0.287 46 L C 0.536 177.489 176.870 0.139 0.000 1.072 46 L CA 0.167 55.094 54.840 0.146 0.000 0.819 46 L CB 0.069 42.206 42.059 0.131 0.000 1.176 46 L HN 0.826 nan 8.230 nan 0.000 0.435 47 I N 0.694 121.343 120.570 0.132 0.000 3.939 47 I HA 0.343 4.513 4.170 0.001 0.000 0.313 47 I C 0.422 176.597 176.117 0.098 0.000 1.274 47 I CA 0.180 61.541 61.300 0.101 0.000 1.301 47 I CB 0.102 38.155 38.000 0.089 0.000 1.105 47 I HN 0.577 nan 8.210 nan 0.000 0.427 48 S N -0.154 115.630 115.700 0.139 0.000 2.685 48 S HA 0.403 4.874 4.470 0.001 0.000 0.282 48 S C 0.202 174.881 174.600 0.130 0.000 1.159 48 S CA -0.680 57.600 58.200 0.133 0.000 0.833 48 S CB 1.850 65.142 63.200 0.153 0.000 1.151 48 S HN 0.162 nan 8.310 nan 0.000 0.485 49 E N -0.057 120.206 120.200 0.104 0.000 2.331 49 E HA -0.161 4.190 4.350 0.001 0.000 0.199 49 E C 1.382 178.014 176.600 0.053 0.000 1.008 49 E CA 1.191 57.633 56.400 0.070 0.000 0.843 49 E CB -0.068 29.665 29.700 0.054 0.000 0.761 49 E HN 0.636 nan 8.360 nan 0.000 0.507 50 Q N -1.632 118.223 119.800 0.092 0.000 2.185 50 Q HA 0.102 4.443 4.340 0.001 0.000 0.234 50 Q C -1.031 174.824 176.000 -0.243 0.000 0.819 50 Q CA -0.238 55.532 55.803 -0.054 0.000 0.961 50 Q CB 0.741 29.451 28.738 -0.046 0.000 1.140 50 Q HN 0.086 nan 8.270 nan 0.000 0.492 51 W N -0.215 121.080 121.300 -0.010 0.000 2.736 51 W HA 0.623 5.284 4.660 0.001 0.000 0.335 51 W C -0.976 175.544 176.519 0.002 0.000 1.059 51 W CA -0.709 56.627 57.345 -0.014 0.000 1.226 51 W CB 1.554 30.993 29.460 -0.034 0.000 1.416 51 W HN -0.345 nan 8.180 nan 0.000 0.505 52 V N 3.418 123.462 119.914 0.216 0.000 2.555 52 V HA 0.461 4.581 4.120 0.001 0.000 0.302 52 V C -0.518 175.684 176.094 0.180 0.000 1.038 52 V CA -1.139 61.253 62.300 0.152 0.000 0.887 52 V CB 1.731 33.596 31.823 0.069 0.000 0.991 52 V HN 0.279 nan 8.190 nan 0.000 0.434 53 V N 4.040 124.047 119.914 0.156 0.000 2.407 53 V HA 0.628 4.748 4.120 0.001 0.000 0.278 53 V C 0.319 176.482 176.094 0.114 0.000 1.037 53 V CA 0.342 62.732 62.300 0.151 0.000 0.900 53 V CB 1.426 33.338 31.823 0.149 0.000 0.983 53 V HN 0.967 nan 8.190 nan 0.000 0.459 54 S N 3.177 118.935 115.700 0.098 0.000 2.911 54 S HA 0.889 5.359 4.470 0.001 0.000 0.319 54 S C -0.425 174.180 174.600 0.009 0.000 1.154 54 S CA 0.045 58.271 58.200 0.043 0.000 0.857 54 S CB 1.736 64.939 63.200 0.005 0.000 1.279 54 S HN 1.040 nan 8.310 nan 0.000 0.593 55 A N 0.476 123.252 122.820 -0.073 0.000 2.310 55 A HA 0.746 5.066 4.320 0.001 0.000 0.299 55 A C 1.117 178.575 177.584 -0.209 0.000 1.147 55 A CA 0.126 52.075 52.037 -0.148 0.000 0.818 55 A CB 0.456 19.291 19.000 -0.276 0.000 1.096 55 A HN 1.269 nan 8.150 nan 0.000 0.495 56 A N 1.011 123.652 122.820 -0.298 0.000 1.972 56 A HA -0.154 4.167 4.320 0.001 0.000 0.219 56 A C 1.714 179.047 177.584 -0.418 0.000 1.169 56 A CA 1.756 53.491 52.037 -0.502 0.000 0.635 56 A CB -0.969 17.335 19.000 -1.159 0.000 0.810 56 A HN 1.075 nan 8.150 nan 0.000 0.446 57 H N -2.313 116.588 119.070 -0.281 0.000 2.563 57 H HA 0.023 4.579 4.556 0.001 0.000 0.272 57 H C 1.149 176.542 175.328 0.107 0.000 1.005 57 H CA 1.118 57.162 56.048 -0.007 0.000 1.171 57 H CB -0.562 29.272 29.762 0.120 0.000 1.351 57 H HN 0.401 nan 8.280 nan 0.000 0.602 58 c N 0.853 119.371 118.600 -0.137 0.000 2.697 58 c HA 0.091 4.662 4.570 0.001 0.000 0.267 58 c C 0.719 174.964 174.090 0.258 0.000 1.278 58 c CA -0.729 55.658 56.329 0.097 0.000 1.708 58 c CB -2.145 40.332 42.510 -0.055 0.000 1.860 58 c HN 0.528 nan 8.230 nan 0.000 0.589 59 Y N 3.335 123.661 120.300 0.044 0.000 2.810 59 Y HA 0.129 4.680 4.550 0.001 0.000 0.332 59 Y C 0.482 176.398 175.900 0.027 0.000 1.243 59 Y CA 1.091 59.219 58.100 0.047 0.000 1.537 59 Y CB 0.096 38.562 38.460 0.010 0.000 1.265 59 Y HN 0.298 nan 8.280 nan 0.000 0.572 60 K N 3.253 123.232 120.400 -0.701 0.000 2.512 60 K HA 0.237 4.558 4.320 0.001 0.000 0.263 60 K C 0.721 176.769 176.600 -0.919 0.000 0.966 60 K CA -0.595 55.295 56.287 -0.662 0.000 0.851 60 K CB 1.990 34.212 32.500 -0.463 0.000 1.395 60 K HN 0.524 nan 8.250 nan 0.000 0.440 61 T N 0.972 115.209 114.554 -0.528 0.000 2.759 61 T HA -0.076 4.275 4.350 0.001 0.000 0.269 61 T C 0.422 174.993 174.700 -0.215 0.000 1.042 61 T CA 1.308 63.228 62.100 -0.300 0.000 1.140 61 T CB 0.015 68.827 68.868 -0.094 0.000 0.864 61 T HN 0.195 nan 8.240 nan 0.000 0.455 62 R N 0.478 120.863 120.500 -0.192 0.000 2.534 62 R HA 0.663 5.003 4.340 0.001 0.000 0.301 62 R C -0.967 175.266 176.300 -0.112 0.000 0.961 62 R CA -0.441 55.585 56.100 -0.124 0.000 0.871 62 R CB 1.661 31.906 30.300 -0.091 0.000 1.170 62 R HN 0.260 nan 8.270 nan 0.000 0.446 63 I N 1.607 122.137 120.570 -0.068 0.000 2.569 63 I HA 0.230 4.401 4.170 0.001 0.000 0.290 63 I C -0.324 175.781 176.117 -0.019 0.000 1.088 63 I CA -0.687 60.611 61.300 -0.003 0.000 1.047 63 I CB 2.871 40.886 38.000 0.024 0.000 1.237 63 I HN 0.297 nan 8.210 nan 0.000 0.421 64 Q N 5.741 125.535 119.800 -0.009 0.000 2.347 64 Q HA 0.495 4.835 4.340 0.001 0.000 0.262 64 Q C -1.478 174.485 176.000 -0.063 0.000 0.980 64 Q CA -0.620 55.166 55.803 -0.029 0.000 0.867 64 Q CB 1.993 30.722 28.738 -0.015 0.000 1.242 64 Q HN 0.514 nan 8.270 nan 0.000 0.453 65 V N 4.480 124.353 119.914 -0.069 0.000 2.649 65 V HA 0.434 4.555 4.120 0.001 0.000 0.292 65 V C 0.154 176.173 176.094 -0.124 0.000 1.055 65 V CA -0.221 62.022 62.300 -0.096 0.000 1.023 65 V CB 1.283 33.058 31.823 -0.079 0.000 0.992 65 V HN 0.755 nan 8.190 nan 0.000 0.480 66 R N 3.554 123.954 120.500 -0.166 0.000 2.621 66 R HA 0.799 5.139 4.340 0.001 0.000 0.292 66 R C -1.571 174.612 176.300 -0.195 0.000 0.969 66 R CA -0.695 55.245 56.100 -0.267 0.000 0.887 66 R CB 1.903 32.027 30.300 -0.294 0.000 1.180 66 R HN 0.497 nan 8.270 nan 0.000 0.450 70 E N 0.060 120.302 120.200 0.069 0.000 2.313 70 E HA 0.492 4.842 4.350 0.001 0.000 0.272 70 E C 0.529 177.328 176.600 0.331 0.000 1.038 70 E CA -0.735 55.747 56.400 0.136 0.000 0.863 70 E CB 1.694 31.407 29.700 0.021 0.000 1.060 70 E HN 0.270 nan 8.360 nan 0.000 0.402 71 H N 1.782 120.977 119.070 0.209 0.000 2.143 71 H HA 0.115 4.671 4.556 0.001 0.000 0.238 71 H C -0.113 175.411 175.328 0.327 0.000 0.914 71 H CA -0.068 56.123 56.048 0.238 0.000 1.154 71 H CB 0.837 30.659 29.762 0.100 0.000 1.359 71 H HN 0.372 nan 8.280 nan 0.000 0.493 72 N N 2.197 121.004 118.700 0.177 0.000 2.419 72 N HA 0.060 4.801 4.740 0.001 0.000 0.264 72 N C 1.270 176.772 175.510 -0.014 0.000 1.031 72 N CA -0.106 52.992 53.050 0.080 0.000 0.951 72 N CB 0.938 39.489 38.487 0.107 0.000 1.101 72 N HN 0.538 nan 8.380 nan 0.000 0.488 73 I N 0.495 120.936 120.570 -0.216 0.000 3.444 73 I HA 0.049 4.220 4.170 0.001 0.000 0.287 73 I C 1.503 177.480 176.117 -0.234 0.000 1.302 73 I CA 0.604 61.629 61.300 -0.458 0.000 1.368 73 I CB 0.178 37.471 38.000 -1.179 0.000 1.048 73 I HN 0.275 nan 8.210 nan 0.000 0.487 74 K N 1.010 121.340 120.400 -0.115 0.000 2.306 74 K HA 0.296 4.616 4.320 0.001 0.000 0.200 74 K C 0.215 176.819 176.600 0.007 0.000 1.083 74 K CA 0.438 56.698 56.287 -0.044 0.000 0.959 74 K CB 1.034 33.511 32.500 -0.040 0.000 0.994 74 K HN 0.182 nan 8.250 nan 0.000 0.492 75 V N 3.943 123.870 119.914 0.021 0.000 2.293 75 V HA 0.298 4.418 4.120 0.001 0.000 0.275 75 V C -0.191 175.943 176.094 0.066 0.000 1.021 75 V CA -0.585 61.742 62.300 0.045 0.000 0.815 75 V CB 1.086 32.938 31.823 0.049 0.000 1.025 75 V HN 0.110 nan 8.190 nan 0.000 0.448 76 L N 4.511 125.778 121.223 0.073 0.000 2.360 76 L HA 0.386 4.726 4.340 0.001 0.000 0.276 76 L C 1.190 178.106 176.870 0.077 0.000 1.121 76 L CA -0.000 54.897 54.840 0.095 0.000 0.845 76 L CB 0.727 42.861 42.059 0.125 0.000 1.143 76 L HN 0.665 nan 8.230 nan 0.000 0.452 77 E N 2.295 122.541 120.200 0.077 0.000 2.474 77 E HA 0.153 4.503 4.350 0.001 0.000 0.195 77 E C 1.222 177.854 176.600 0.054 0.000 1.039 77 E CA 0.543 56.978 56.400 0.059 0.000 0.881 77 E CB 0.681 30.415 29.700 0.056 0.000 0.970 77 E HN 1.069 nan 8.360 nan 0.000 0.486 78 G N 2.520 111.361 108.800 0.069 0.000 2.192 78 G HA2 -0.220 3.740 3.960 0.001 0.000 0.193 78 G HA3 -0.220 3.740 3.960 0.001 0.000 0.193 78 G C 0.437 175.382 174.900 0.074 0.000 0.999 78 G CA 0.130 45.271 45.100 0.068 0.000 0.659 78 G HN 0.360 nan 8.290 nan 0.000 0.503 79 N N 0.016 118.756 118.700 0.066 0.000 2.143 79 N HA 0.351 5.092 4.740 0.001 0.000 0.229 79 N C 0.027 175.544 175.510 0.013 0.000 1.294 79 N CA -0.108 52.967 53.050 0.042 0.000 0.883 79 N CB 0.468 38.972 38.487 0.029 0.000 1.148 79 N HN 0.333 nan 8.380 nan 0.000 0.511 80 E N 0.950 121.156 120.200 0.011 0.000 2.373 80 E HA 0.229 4.579 4.350 0.001 0.000 0.263 80 E C -0.327 176.122 176.600 -0.252 0.000 1.073 80 E CA 0.044 56.342 56.400 -0.171 0.000 0.894 80 E CB 0.658 30.215 29.700 -0.239 0.000 1.008 80 E HN 0.246 nan 8.360 nan 0.000 0.420 81 Q N 1.306 120.844 119.800 -0.436 0.000 2.342 81 Q HA 0.533 4.874 4.340 0.001 0.000 0.267 81 Q C -1.077 174.531 176.000 -0.654 0.000 1.038 81 Q CA -0.653 54.949 55.803 -0.335 0.000 0.832 81 Q CB 1.495 30.157 28.738 -0.128 0.000 1.323 81 Q HN 0.384 nan 8.270 nan 0.000 0.448 82 F N 2.503 122.437 119.950 -0.026 0.000 2.434 82 F HA 0.530 5.057 4.527 0.000 0.000 0.355 82 F C -0.405 175.369 175.800 -0.044 0.000 1.115 82 F CA -0.578 57.397 58.000 -0.042 0.000 1.010 82 F CB 0.859 39.834 39.000 -0.042 0.000 1.234 82 F HN 0.279 nan 8.300 nan 0.000 0.439 83 I N 3.361 123.957 120.570 0.044 0.000 2.478 83 I HA 0.283 4.454 4.170 0.001 0.000 0.287 83 I C -0.632 175.473 176.117 -0.019 0.000 1.042 83 I CA -0.901 60.402 61.300 0.005 0.000 1.067 83 I CB 1.535 39.516 38.000 -0.032 0.000 1.233 83 I HN 0.424 nan 8.210 nan 0.000 0.431 84 N N 4.087 122.775 118.700 -0.020 0.000 2.479 84 N HA 0.312 5.053 4.740 0.001 0.000 0.257 84 N C -0.039 175.431 175.510 -0.067 0.000 1.232 84 N CA -0.134 52.894 53.050 -0.037 0.000 0.920 84 N CB 1.363 39.830 38.487 -0.034 0.000 1.105 84 N HN 0.694 nan 8.380 nan 0.000 0.444 85 A N 0.601 123.377 122.820 -0.073 0.000 2.354 85 A HA 0.551 4.871 4.320 0.001 0.000 0.269 85 A C 0.828 178.350 177.584 -0.104 0.000 1.109 85 A CA -0.043 51.932 52.037 -0.102 0.000 0.800 85 A CB 0.470 19.419 19.000 -0.084 0.000 1.045 85 A HN 0.756 nan 8.150 nan 0.000 0.489 86 A N 2.406 125.140 122.820 -0.144 0.000 1.944 86 A HA 0.348 4.668 4.320 0.001 0.000 0.207 86 A C 0.809 178.332 177.584 -0.101 0.000 1.265 86 A CA 0.770 52.733 52.037 -0.122 0.000 0.712 86 A CB 0.068 18.980 19.000 -0.147 0.000 0.915 86 A HN 0.706 nan 8.150 nan 0.000 0.470 87 K N -0.379 119.932 120.400 -0.148 0.000 2.316 87 K HA 0.744 5.065 4.320 0.001 0.000 0.251 87 K C -1.585 174.995 176.600 -0.032 0.000 0.934 87 K CA -0.104 56.142 56.287 -0.068 0.000 0.802 87 K CB 2.460 34.928 32.500 -0.054 0.000 1.171 87 K HN 0.234 nan 8.250 nan 0.000 0.426 88 I N 3.623 124.242 120.570 0.081 0.000 2.500 88 I HA 0.393 4.564 4.170 0.001 0.000 0.286 88 I C -1.036 175.242 176.117 0.268 0.000 1.063 88 I CA -0.537 60.859 61.300 0.159 0.000 1.062 88 I CB 1.402 39.478 38.000 0.128 0.000 1.223 88 I HN 0.443 nan 8.210 nan 0.000 0.435 89 I N 5.922 126.656 120.570 0.274 0.000 2.493 89 I HA 0.390 4.561 4.170 0.001 0.000 0.279 89 I C 0.026 176.339 176.117 0.328 0.000 1.045 89 I CA -0.477 60.990 61.300 0.278 0.000 1.106 89 I CB 1.245 39.409 38.000 0.273 0.000 1.216 89 I HN 0.480 nan 8.210 nan 0.000 0.459 90 R N 3.285 123.907 120.500 0.202 0.000 2.594 90 R HA 0.189 4.529 4.340 0.001 0.000 0.272 90 R C 0.401 176.801 176.300 0.167 0.000 1.074 90 R CA -0.549 55.623 56.100 0.119 0.000 1.105 90 R CB 0.487 30.743 30.300 -0.073 0.000 1.008 90 R HN 0.491 nan 8.270 nan 0.000 0.472 91 H N 3.476 122.488 119.070 -0.096 0.000 3.001 91 H HA -0.024 4.532 4.556 0.001 0.000 0.334 91 H C -1.646 173.609 175.328 -0.122 0.000 1.034 91 H CA -0.917 54.892 56.048 -0.399 0.000 1.420 91 H CB 1.243 30.596 29.762 -0.682 0.000 1.405 91 H HN 0.373 nan 8.280 nan 0.000 0.593 92 P HA -0.022 nan 4.420 nan 0.000 0.223 92 P C 0.358 177.698 177.300 0.066 0.000 1.151 92 P CA 1.377 64.438 63.100 -0.066 0.000 0.787 92 P CB 0.297 31.924 31.700 -0.121 0.000 0.788 93 K N -1.823 118.723 120.400 0.244 0.000 2.437 93 K HA 0.081 4.401 4.320 0.001 0.000 0.205 93 K C 0.010 176.693 176.600 0.137 0.000 1.026 93 K CA -0.576 55.814 56.287 0.171 0.000 1.153 93 K CB -0.169 32.433 32.500 0.170 0.000 0.863 93 K HN 0.074 nan 8.250 nan 0.000 0.502 94 Y N 2.484 122.811 120.300 0.045 0.000 2.721 94 Y HA -0.087 4.463 4.550 0.001 0.000 0.329 94 Y C -0.298 175.586 175.900 -0.026 0.000 1.211 94 Y CA -0.208 57.882 58.100 -0.016 0.000 1.512 94 Y CB 0.067 38.517 38.460 -0.016 0.000 1.249 94 Y HN 0.031 nan 8.280 nan 0.000 0.549 95 N N 5.352 123.643 118.700 -0.681 0.000 2.518 95 N HA 0.254 4.994 4.740 0.001 0.000 0.254 95 N C 0.261 175.212 175.510 -0.933 0.000 0.979 95 N CA -0.755 51.925 53.050 -0.616 0.000 0.930 95 N CB 0.604 38.902 38.487 -0.315 0.000 1.152 95 N HN 0.684 nan 8.380 nan 0.000 0.505 96 R N 1.311 121.290 120.500 -0.870 0.000 2.293 96 R HA -0.108 4.232 4.340 0.001 0.000 0.219 96 R C 0.587 176.699 176.300 -0.313 0.000 1.091 96 R CA 0.961 56.730 56.100 -0.550 0.000 1.004 96 R CB -0.034 30.140 30.300 -0.210 0.000 0.865 96 R HN 0.525 nan 8.270 nan 0.000 0.469 97 D N 0.346 120.564 120.400 -0.303 0.000 2.369 97 D HA -0.083 4.558 4.640 0.001 0.000 0.231 97 D C 1.950 178.082 176.300 -0.279 0.000 0.967 97 D CA 1.603 55.459 54.000 -0.240 0.000 0.905 97 D CB 0.103 40.792 40.800 -0.185 0.000 1.044 97 D HN 0.171 nan 8.370 nan 0.000 0.487 98 T N -1.931 112.457 114.554 -0.277 0.000 3.054 98 T HA 0.103 4.453 4.350 0.001 0.000 0.259 98 T C 1.500 176.006 174.700 -0.323 0.000 1.092 98 T CA 0.607 62.541 62.100 -0.277 0.000 1.121 98 T CB -0.127 68.631 68.868 -0.183 0.000 0.912 98 T HN 0.294 nan 8.240 nan 0.000 0.489 99 L N -0.156 120.891 121.223 -0.294 0.000 4.800 99 L HA -0.137 4.203 4.340 0.001 0.000 0.412 99 L C -0.026 176.850 176.870 0.011 0.000 1.063 99 L CA 0.371 55.123 54.840 -0.146 0.000 1.114 99 L CB -2.531 39.355 42.059 -0.289 0.000 2.089 99 L HN 0.345 nan 8.230 nan 0.000 0.686 100 D N 1.868 122.240 120.400 -0.048 0.000 2.472 100 D HA 0.072 4.713 4.640 0.001 0.000 0.237 100 D C 0.984 177.330 176.300 0.077 0.000 1.141 100 D CA 0.814 54.828 54.000 0.024 0.000 0.875 100 D CB 0.329 41.117 40.800 -0.021 0.000 1.192 100 D HN 0.270 nan 8.370 nan 0.000 0.450 101 N N 2.220 120.970 118.700 0.085 0.000 2.738 101 N HA -0.226 4.514 4.740 0.001 0.000 0.249 101 N C -1.014 174.504 175.510 0.013 0.000 1.047 101 N CA 0.472 53.497 53.050 -0.041 0.000 0.707 101 N CB -0.988 37.382 38.487 -0.196 0.000 0.937 101 N HN 0.491 nan 8.380 nan 0.000 0.545 102 D N 1.254 121.710 120.400 0.094 0.000 2.551 102 D HA 0.462 5.103 4.640 0.001 0.000 0.223 102 D C 0.017 176.257 176.300 -0.099 0.000 1.144 102 D CA 0.047 54.099 54.000 0.086 0.000 1.025 102 D CB -0.173 40.785 40.800 0.263 0.000 1.085 102 D HN 0.494 nan 8.370 nan 0.000 0.506 103 I N 1.908 122.336 120.570 -0.237 0.000 2.841 103 I HA 0.435 4.605 4.170 0.001 0.000 0.298 103 I C -1.862 174.213 176.117 -0.069 0.000 1.304 103 I CA -0.806 60.374 61.300 -0.200 0.000 1.019 103 I CB 1.793 39.526 38.000 -0.446 0.000 1.282 103 I HN 0.152 nan 8.210 nan 0.000 0.432 104 M N 7.407 127.075 119.600 0.113 0.000 2.470 104 M HA 0.556 5.036 4.480 0.001 0.000 0.285 104 M C -2.341 174.136 176.300 0.295 0.000 1.213 104 M CA -0.561 54.880 55.300 0.236 0.000 0.901 104 M CB 2.244 34.914 32.600 0.116 0.000 1.718 104 M HN 0.531 nan 8.290 nan 0.000 0.469 105 L N 4.642 126.071 121.223 0.343 0.000 2.346 105 L HA 0.658 4.998 4.340 0.001 0.000 0.276 105 L C -1.283 175.764 176.870 0.296 0.000 1.006 105 L CA -0.663 54.356 54.840 0.299 0.000 0.817 105 L CB 2.276 44.444 42.059 0.182 0.000 1.272 105 L HN 0.678 nan 8.230 nan 0.000 0.421 106 I N 3.087 123.794 120.570 0.228 0.000 2.465 106 I HA 0.316 4.486 4.170 0.001 0.000 0.291 106 I C -0.321 175.631 176.117 -0.275 0.000 1.014 106 I CA -0.487 60.824 61.300 0.019 0.000 1.093 106 I CB 1.976 39.972 38.000 -0.006 0.000 1.267 106 I HN 0.440 nan 8.210 nan 0.000 0.431 107 K N 7.122 127.125 120.400 -0.662 0.000 2.253 107 K HA 0.493 4.813 4.320 0.001 0.000 0.277 107 K C -0.688 175.581 176.600 -0.553 0.000 1.053 107 K CA -0.587 55.021 56.287 -1.131 0.000 0.892 107 K CB 0.763 32.316 32.500 -1.578 0.000 1.102 107 K HN 0.555 nan 8.250 nan 0.000 0.469 108 L N 3.395 124.354 121.223 -0.440 0.000 2.514 108 L HA -0.064 4.277 4.340 0.001 0.000 0.280 108 L C 1.787 178.527 176.870 -0.217 0.000 1.223 108 L CA -0.060 54.631 54.840 -0.248 0.000 0.864 108 L CB 0.901 42.855 42.059 -0.176 0.000 1.118 108 L HN 0.861 nan 8.230 nan 0.000 0.494 109 S N 0.288 115.902 115.700 -0.142 0.000 2.387 109 S HA -0.052 4.419 4.470 0.001 0.000 0.226 109 S C 0.772 175.323 174.600 -0.082 0.000 1.026 109 S CA 0.403 58.538 58.200 -0.107 0.000 0.972 109 S CB -0.089 63.066 63.200 -0.075 0.000 0.814 109 S HN 0.719 nan 8.310 nan 0.000 0.477 110 S N 2.186 117.845 115.700 -0.068 0.000 2.578 110 S HA 0.666 5.136 4.470 0.001 0.000 0.301 110 S C -3.142 171.426 174.600 -0.054 0.000 1.091 110 S CA -1.946 56.224 58.200 -0.049 0.000 1.032 110 S CB 1.433 64.618 63.200 -0.025 0.000 1.064 110 S HN 0.201 nan 8.310 nan 0.000 0.508 111 P HA 0.230 nan 4.420 nan 0.000 0.271 111 P C -0.349 176.942 177.300 -0.014 0.000 1.216 111 P CA -0.059 63.027 63.100 -0.023 0.000 0.776 111 P CB 0.302 32.001 31.700 -0.002 0.000 0.881 112 A N 3.768 126.582 122.820 -0.010 0.000 2.498 112 A HA 0.175 4.496 4.320 0.001 0.000 0.239 112 A C 0.341 177.929 177.584 0.007 0.000 1.068 112 A CA -0.265 51.769 52.037 -0.004 0.000 0.766 112 A CB -0.187 18.814 19.000 0.001 0.000 1.003 112 A HN 0.416 nan 8.150 nan 0.000 0.497 113 V N 4.411 124.328 119.914 0.005 0.000 2.508 113 V HA 0.109 4.229 4.120 0.001 0.000 0.281 113 V C 0.175 176.278 176.094 0.015 0.000 1.041 113 V CA -0.152 62.155 62.300 0.011 0.000 1.016 113 V CB 0.669 32.498 31.823 0.011 0.000 0.984 113 V HN 0.602 nan 8.190 nan 0.000 0.478 114 I N 6.205 126.787 120.570 0.020 0.000 2.331 114 I HA 0.474 4.644 4.170 0.001 0.000 0.292 114 I C 0.132 176.263 176.117 0.023 0.000 0.998 114 I CA -0.001 61.314 61.300 0.026 0.000 1.267 114 I CB 1.015 39.035 38.000 0.032 0.000 1.386 114 I HN 0.935 nan 8.210 nan 0.000 0.476 115 N N 4.198 122.912 118.700 0.024 0.000 3.587 115 N HA 0.442 5.182 4.740 0.001 0.000 0.339 115 N C 0.407 175.931 175.510 0.023 0.000 1.636 115 N CA -0.260 52.803 53.050 0.021 0.000 0.788 115 N CB 0.249 38.746 38.487 0.017 0.000 2.205 115 N HN 0.270 nan 8.380 nan 0.000 0.600 116 A N -0.421 122.410 122.820 0.019 0.000 1.933 116 A HA -0.021 4.300 4.320 0.001 0.000 0.218 116 A C 1.865 179.460 177.584 0.018 0.000 1.175 116 A CA 1.262 53.310 52.037 0.019 0.000 0.628 116 A CB -0.595 18.413 19.000 0.013 0.000 0.814 116 A HN 0.555 nan 8.150 nan 0.000 0.444 117 R N -1.745 118.763 120.500 0.014 0.000 2.282 117 R HA 0.250 4.590 4.340 0.001 0.000 0.195 117 R C -0.727 175.578 176.300 0.007 0.000 0.909 117 R CA 0.163 56.268 56.100 0.008 0.000 1.039 117 R CB 0.679 30.983 30.300 0.007 0.000 1.015 117 R HN 0.290 nan 8.270 nan 0.000 0.513 118 V N 0.989 120.912 119.914 0.015 0.000 2.487 118 V HA 0.421 4.541 4.120 0.001 0.000 0.298 118 V C -0.518 175.602 176.094 0.044 0.000 1.028 118 V CA -0.600 61.713 62.300 0.022 0.000 0.860 118 V CB 1.698 33.526 31.823 0.009 0.000 0.991 118 V HN 0.195 nan 8.190 nan 0.000 0.427 119 S N 2.991 118.734 115.700 0.072 0.000 2.552 119 S HA 0.596 5.066 4.470 0.001 0.000 0.272 119 S C -0.484 174.201 174.600 0.141 0.000 1.150 119 S CA -0.059 58.198 58.200 0.094 0.000 0.849 119 S CB 2.117 65.373 63.200 0.094 0.000 1.113 119 S HN 1.146 nan 8.310 nan 0.000 0.458 120 T N 1.126 115.750 114.554 0.117 0.000 2.904 120 T HA 0.636 4.986 4.350 0.001 0.000 0.290 120 T C -0.031 174.724 174.700 0.092 0.000 1.018 120 T CA -0.550 61.620 62.100 0.117 0.000 1.075 120 T CB 0.671 69.587 68.868 0.079 0.000 0.986 120 T HN 0.776 nan 8.240 nan 0.000 0.523 121 I N 2.206 122.793 120.570 0.028 0.000 2.385 121 I HA 0.392 4.562 4.170 0.001 0.000 0.294 121 I C 0.291 176.363 176.117 -0.076 0.000 0.988 121 I CA 0.016 61.224 61.300 -0.153 0.000 1.265 121 I CB 1.380 39.061 38.000 -0.531 0.000 1.388 121 I HN 0.845 nan 8.210 nan 0.000 0.480 122 S N 6.858 122.515 115.700 -0.072 0.000 2.560 122 S HA 0.302 4.772 4.470 0.001 0.000 0.284 122 S C 0.078 174.665 174.600 -0.022 0.000 1.327 122 S CA -0.449 57.733 58.200 -0.031 0.000 1.055 122 S CB 0.152 63.337 63.200 -0.025 0.000 0.868 122 S HN 0.492 nan 8.310 nan 0.000 0.506 123 L N 4.012 125.240 121.223 0.007 0.000 2.464 123 L HA 0.295 4.635 4.340 0.001 0.000 0.264 123 L C -1.843 175.056 176.870 0.049 0.000 1.199 123 L CA -1.805 53.056 54.840 0.034 0.000 0.818 123 L CB -0.034 42.050 42.059 0.041 0.000 1.102 123 L HN 0.400 nan 8.230 nan 0.000 0.473 124 P HA 0.152 nan 4.420 nan 0.000 0.274 124 P C -0.689 176.717 177.300 0.176 0.000 1.231 124 P CA -0.418 62.743 63.100 0.101 0.000 0.790 124 P CB 0.903 32.680 31.700 0.128 0.000 0.951 128 P HA 0.422 nan 4.420 nan 0.000 0.274 128 P C -2.596 174.460 177.300 -0.408 0.000 1.260 128 P CA -0.907 61.849 63.100 -0.573 0.000 0.793 128 P CB -0.496 30.982 31.700 -0.370 0.000 1.048 129 P HA 0.203 nan 4.420 nan 0.000 0.268 129 P C -0.718 176.417 177.300 -0.275 0.000 1.204 129 P CA 0.425 63.252 63.100 -0.455 0.000 0.768 129 P CB 0.247 31.347 31.700 -1.001 0.000 0.842 133 G N 0.318 109.101 108.800 -0.027 0.000 2.268 133 G HA2 -0.105 3.855 3.960 0.001 0.000 0.240 133 G HA3 -0.105 3.855 3.960 0.001 0.000 0.240 133 G C 0.562 175.441 174.900 -0.036 0.000 1.010 133 G CA 0.744 45.823 45.100 -0.034 0.000 0.618 133 G HN 1.792 nan 8.290 nan 0.000 0.516 134 T N 2.621 117.155 114.554 -0.033 0.000 2.930 134 T HA 0.450 4.800 4.350 0.001 0.000 0.306 134 T C 0.086 174.768 174.700 -0.031 0.000 1.045 134 T CA 0.077 62.158 62.100 -0.031 0.000 1.134 134 T CB 1.459 70.306 68.868 -0.035 0.000 0.961 134 T HN 0.283 nan 8.240 nan 0.000 0.545 135 E N 1.356 121.543 120.200 -0.022 0.000 2.259 135 E HA 0.313 4.663 4.350 0.001 0.000 0.281 135 E C -0.532 176.064 176.600 -0.007 0.000 1.027 135 E CA -0.258 56.133 56.400 -0.015 0.000 0.838 135 E CB 1.034 30.737 29.700 0.005 0.000 1.066 135 E HN 0.612 nan 8.360 nan 0.000 0.401 136 c N 2.585 121.177 118.600 -0.014 0.000 2.595 136 c HA 0.591 5.161 4.570 0.001 0.000 0.338 136 c C -0.268 173.827 174.090 0.009 0.000 1.219 136 c CA -0.778 55.544 56.329 -0.013 0.000 1.811 136 c CB 0.925 43.406 42.510 -0.048 0.000 2.313 136 c HN 0.633 nan 8.230 nan 0.000 0.499 137 L N 2.365 123.599 121.223 0.019 0.000 2.343 137 L HA 0.677 5.017 4.340 0.001 0.000 0.278 137 L C -0.820 176.059 176.870 0.016 0.000 0.996 137 L CA 0.067 54.934 54.840 0.044 0.000 0.831 137 L CB 0.446 42.559 42.059 0.089 0.000 1.232 137 L HN 0.570 nan 8.230 nan 0.000 0.413 138 I N 3.857 124.418 120.570 -0.015 0.000 2.460 138 I HA 0.699 4.870 4.170 0.001 0.000 0.298 138 I C -0.144 175.942 176.117 -0.051 0.000 0.989 138 I CA -0.394 60.891 61.300 -0.026 0.000 1.173 138 I CB 1.875 39.855 38.000 -0.034 0.000 1.338 138 I HN 0.708 nan 8.210 nan 0.000 0.456 139 S N 3.070 118.737 115.700 -0.056 0.000 2.570 139 S HA 0.987 5.457 4.470 0.001 0.000 0.270 139 S C -0.579 173.904 174.600 -0.194 0.000 1.149 139 S CA -0.447 57.650 58.200 -0.171 0.000 0.837 139 S CB 2.365 65.438 63.200 -0.212 0.000 1.124 139 S HN 1.214 nan 8.310 nan 0.000 0.465 140 G N -0.068 108.517 108.800 -0.359 0.000 2.327 140 G HA2 0.344 4.305 3.960 0.001 0.000 0.291 140 G HA3 0.344 4.305 3.960 0.001 0.000 0.291 140 G C -1.665 172.966 174.900 -0.448 0.000 1.290 140 G CA -0.692 44.181 45.100 -0.377 0.000 0.857 140 G HN 0.661 nan 8.290 nan 0.000 0.520 141 W N 1.592 122.873 121.300 -0.031 0.000 2.764 141 W HA 0.448 5.108 4.660 0.000 0.000 0.427 141 W C 0.991 177.536 176.519 0.043 0.000 0.896 141 W CA -0.261 57.066 57.345 -0.030 0.000 2.307 141 W CB 0.823 30.252 29.460 -0.053 0.000 1.192 141 W HN 0.814 nan 8.180 nan 0.000 0.731 142 G N 1.331 110.239 108.800 0.181 0.000 2.606 142 G HA2 -0.071 3.890 3.960 0.001 0.000 0.252 142 G HA3 -0.071 3.890 3.960 0.001 0.000 0.252 142 G C 0.162 175.065 174.900 0.005 0.000 1.206 142 G CA -0.338 44.858 45.100 0.160 0.000 0.861 142 G HN -0.013 nan 8.290 nan 0.000 0.561 143 N N -0.740 117.849 118.700 -0.186 0.000 2.293 143 N HA -0.053 4.687 4.740 0.001 0.000 0.253 143 N C 1.574 176.952 175.510 -0.219 0.000 1.248 143 N CA 0.911 53.653 53.050 -0.513 0.000 0.845 143 N CB 0.829 38.950 38.487 -0.610 0.000 1.073 143 N HN 0.518 nan 8.380 nan 0.000 0.464 144 T N 0.310 114.745 114.554 -0.198 0.000 3.054 144 T HA 0.258 4.608 4.350 0.001 0.000 0.255 144 T C 0.756 175.421 174.700 -0.058 0.000 1.035 144 T CA -0.149 61.896 62.100 -0.092 0.000 0.941 144 T CB -0.088 68.741 68.868 -0.065 0.000 1.026 144 T HN 0.262 nan 8.240 nan 0.000 0.533 145 L N 1.852 123.025 121.223 -0.084 0.000 2.295 145 L HA 0.438 4.779 4.340 0.001 0.000 0.285 145 L C 1.107 178.001 176.870 0.040 0.000 1.035 145 L CA -0.759 54.074 54.840 -0.012 0.000 0.806 145 L CB 1.796 43.843 42.059 -0.020 0.000 1.214 145 L HN 0.097 nan 8.230 nan 0.000 0.426 146 S N 2.390 118.166 115.700 0.126 0.000 2.428 146 S HA -0.018 4.452 4.470 0.001 0.000 0.230 146 S C 0.004 174.794 174.600 0.316 0.000 1.014 146 S CA 0.847 59.181 58.200 0.223 0.000 0.957 146 S CB -0.021 63.332 63.200 0.256 0.000 0.784 146 S HN 0.452 nan 8.310 nan 0.000 0.499 147 F N 0.789 120.796 119.950 0.095 0.000 2.557 147 F HA 0.586 5.113 4.527 0.001 0.000 0.316 147 F C 0.419 176.253 175.800 0.056 0.000 1.141 147 F CA 0.392 58.448 58.000 0.094 0.000 0.922 147 F CB 0.983 40.031 39.000 0.079 0.000 1.194 147 F HN 0.315 nan 8.300 nan 0.000 0.443 148 G N 3.175 111.577 108.800 -0.664 0.000 2.499 148 G HA2 0.394 4.355 3.960 0.001 0.000 0.232 148 G HA3 0.394 4.355 3.960 0.001 0.000 0.232 148 G C -1.309 173.475 174.900 -0.192 0.000 1.251 148 G CA -0.213 44.616 45.100 -0.451 0.000 0.917 148 G HN 1.876 nan 8.290 nan 0.000 0.580 149 A N -0.312 122.447 122.820 -0.102 0.000 2.465 149 A HA 0.668 4.988 4.320 0.001 0.000 0.292 149 A C -1.151 176.393 177.584 -0.066 0.000 1.041 149 A CA 0.678 52.664 52.037 -0.085 0.000 0.718 149 A CB 1.888 20.944 19.000 0.092 0.000 1.266 149 A HN 1.210 nan 8.150 nan 0.000 0.403 150 D N 2.414 122.699 120.400 -0.192 0.000 2.328 150 D HA 0.258 4.898 4.640 0.001 0.000 0.243 150 D C -1.556 174.603 176.300 -0.235 0.000 1.324 150 D CA 0.040 53.976 54.000 -0.108 0.000 0.966 150 D CB 0.500 41.262 40.800 -0.064 0.000 1.324 150 D HN 0.434 nan 8.370 nan 0.000 0.549 151 Y N 3.407 123.722 120.300 0.025 0.000 2.486 151 Y HA 0.254 4.804 4.550 0.001 0.000 0.348 151 Y C -1.385 174.537 175.900 0.037 0.000 1.000 151 Y CA -1.122 57.000 58.100 0.037 0.000 1.253 151 Y CB 0.587 39.067 38.460 0.033 0.000 1.140 151 Y HN 0.172 nan 8.280 nan 0.000 0.526 152 P HA 0.124 nan 4.420 nan 0.000 0.281 152 P C -0.327 177.064 177.300 0.152 0.000 1.249 152 P CA -0.325 62.838 63.100 0.105 0.000 0.810 152 P CB 1.808 33.544 31.700 0.060 0.000 1.008 153 D N 0.221 120.675 120.400 0.089 0.000 2.213 153 D HA -0.007 4.633 4.640 0.001 0.000 0.205 153 D C 0.300 176.678 176.300 0.130 0.000 0.961 153 D CA 1.081 55.111 54.000 0.050 0.000 0.853 153 D CB 0.400 41.206 40.800 0.011 0.000 0.967 153 D HN 0.524 nan 8.370 nan 0.000 0.496 154 E N 0.572 120.817 120.200 0.076 0.000 2.266 154 E HA 0.238 4.589 4.350 0.001 0.000 0.277 154 E C -0.405 176.071 176.600 -0.206 0.000 1.018 154 E CA -0.820 55.520 56.400 -0.100 0.000 0.840 154 E CB 1.927 31.549 29.700 -0.129 0.000 1.082 154 E HN -0.072 nan 8.360 nan 0.000 0.395 155 L N 3.707 124.607 121.223 -0.540 0.000 2.499 155 L HA 0.042 4.383 4.340 0.001 0.000 0.273 155 L C -0.481 176.055 176.870 -0.556 0.000 1.195 155 L CA 0.581 54.870 54.840 -0.918 0.000 0.882 155 L CB 0.101 41.574 42.059 -0.977 0.000 1.133 155 L HN 0.285 nan 8.230 nan 0.000 0.483 156 K N 3.941 124.023 120.400 -0.529 0.000 2.185 156 K HA 0.598 4.919 4.320 0.001 0.000 0.240 156 K C -1.086 175.239 176.600 -0.457 0.000 0.983 156 K CA -0.441 55.609 56.287 -0.395 0.000 0.873 156 K CB 1.682 34.023 32.500 -0.264 0.000 1.118 156 K HN 0.633 nan 8.250 nan 0.000 0.441 157 c N 1.171 119.409 118.600 -0.604 0.000 2.888 157 c HA 0.642 5.213 4.570 0.001 0.000 0.308 157 c C -1.206 172.532 174.090 -0.588 0.000 1.213 157 c CA -0.862 55.066 56.329 -0.669 0.000 1.461 157 c CB 1.552 43.446 42.510 -1.027 0.000 1.934 157 c HN 0.751 nan 8.230 nan 0.000 0.474 158 L N 2.683 123.787 121.223 -0.197 0.000 2.464 158 L HA 0.588 4.928 4.340 0.001 0.000 0.266 158 L C -1.382 175.583 176.870 0.159 0.000 0.965 158 L CA 0.191 55.063 54.840 0.055 0.000 0.833 158 L CB 1.685 43.787 42.059 0.071 0.000 1.296 158 L HN 0.601 nan 8.230 nan 0.000 0.405 159 D N 4.624 125.190 120.400 0.277 0.000 2.249 159 D HA 0.710 5.350 4.640 0.001 0.000 0.246 159 D C -0.668 175.780 176.300 0.247 0.000 1.114 159 D CA 0.164 54.295 54.000 0.217 0.000 0.854 159 D CB 1.978 42.901 40.800 0.206 0.000 1.132 159 D HN 0.759 nan 8.370 nan 0.000 0.461 160 A N 3.479 126.357 122.820 0.097 0.000 2.574 160 A HA 0.638 4.958 4.320 0.001 0.000 0.297 160 A C -2.915 174.555 177.584 -0.189 0.000 1.062 160 A CA -1.269 50.723 52.037 -0.075 0.000 0.686 160 A CB 2.399 21.376 19.000 -0.039 0.000 1.285 160 A HN 0.248 nan 8.150 nan 0.000 0.403 161 P HA 0.428 nan 4.420 nan 0.000 0.284 161 P C -0.272 176.931 177.300 -0.160 0.000 1.258 161 P CA -0.283 62.699 63.100 -0.197 0.000 0.824 161 P CB 1.258 32.836 31.700 -0.203 0.000 1.038 162 V N 3.370 123.249 119.914 -0.059 0.000 2.599 162 V HA -0.013 4.107 4.120 0.001 0.000 0.300 162 V C 0.990 177.083 176.094 -0.002 0.000 1.034 162 V CA 0.347 62.666 62.300 0.032 0.000 1.115 162 V CB -0.523 31.351 31.823 0.084 0.000 0.934 162 V HN 0.330 nan 8.190 nan 0.000 0.485 163 L N 4.004 125.243 121.223 0.027 0.000 2.375 163 L HA 0.492 4.833 4.340 0.001 0.000 0.268 163 L C 0.877 177.778 176.870 0.051 0.000 1.058 163 L CA -0.575 54.273 54.840 0.014 0.000 0.803 163 L CB 1.556 43.616 42.059 0.002 0.000 1.212 163 L HN 0.794 nan 8.230 nan 0.000 0.451 164 T N -2.098 112.473 114.554 0.029 0.000 2.898 164 T HA 0.029 4.379 4.350 0.001 0.000 0.301 164 T C 0.827 175.559 174.700 0.054 0.000 1.049 164 T CA -0.587 61.533 62.100 0.034 0.000 1.095 164 T CB 1.124 70.003 68.868 0.018 0.000 0.976 164 T HN 0.491 nan 8.240 nan 0.000 0.539 165 Q N 1.254 121.088 119.800 0.057 0.000 2.297 165 Q HA -0.061 4.279 4.340 0.001 0.000 0.208 165 Q C 2.373 178.414 176.000 0.068 0.000 0.981 165 Q CA 1.733 57.582 55.803 0.075 0.000 0.876 165 Q CB -0.941 27.836 28.738 0.064 0.000 0.921 165 Q HN 0.939 nan 8.270 nan 0.000 0.446 166 A N 0.476 123.325 122.820 0.048 0.000 1.874 166 A HA -0.133 4.188 4.320 0.001 0.000 0.214 166 A C 1.959 179.566 177.584 0.037 0.000 1.189 166 A CA 1.067 53.128 52.037 0.040 0.000 0.615 166 A CB -0.285 18.731 19.000 0.026 0.000 0.830 166 A HN 0.365 nan 8.150 nan 0.000 0.443 167 E N -0.868 119.350 120.200 0.030 0.000 2.110 167 E HA -0.206 4.144 4.350 0.001 0.000 0.193 167 E C 2.054 178.670 176.600 0.027 0.000 0.988 167 E CA 1.167 57.578 56.400 0.018 0.000 0.804 167 E CB -0.381 29.325 29.700 0.010 0.000 0.745 167 E HN 0.666 nan 8.360 nan 0.000 0.458 168 c N 1.278 119.916 118.600 0.064 0.000 2.462 168 c HA -0.105 4.466 4.570 0.001 0.000 0.278 168 c C 2.368 176.553 174.090 0.158 0.000 1.253 168 c CA 0.957 57.354 56.329 0.114 0.000 1.713 168 c CB -0.544 42.047 42.510 0.136 0.000 2.049 168 c HN 0.321 nan 8.230 nan 0.000 0.477 169 K N 0.679 121.159 120.400 0.133 0.000 2.147 169 K HA -0.089 4.231 4.320 0.001 0.000 0.205 169 K C 2.098 178.756 176.600 0.097 0.000 1.049 169 K CA 1.503 57.870 56.287 0.134 0.000 0.936 169 K CB -0.269 32.292 32.500 0.101 0.000 0.722 169 K HN 0.586 nan 8.250 nan 0.000 0.446 170 A N 0.780 123.631 122.820 0.051 0.000 1.968 170 A HA -0.067 4.253 4.320 0.001 0.000 0.217 170 A C 2.107 179.674 177.584 -0.028 0.000 1.169 170 A CA 1.340 53.388 52.037 0.018 0.000 0.638 170 A CB -0.215 18.788 19.000 0.004 0.000 0.812 170 A HN 0.130 nan 8.150 nan 0.000 0.446 171 S N -1.673 113.973 115.700 -0.090 0.000 2.406 171 S HA 0.008 4.478 4.470 0.001 0.000 0.228 171 S C -0.222 174.127 174.600 -0.418 0.000 1.020 171 S CA 0.762 58.773 58.200 -0.315 0.000 0.965 171 S CB -0.237 62.680 63.200 -0.472 0.000 0.798 171 S HN 0.595 nan 8.310 nan 0.000 0.488 172 Y N 0.715 121.066 120.300 0.085 0.000 2.535 172 Y HA 0.378 4.929 4.550 0.001 0.000 0.351 172 Y C -2.978 172.997 175.900 0.125 0.000 1.050 172 Y CA -3.303 54.882 58.100 0.142 0.000 1.168 172 Y CB 0.121 38.720 38.460 0.232 0.000 1.116 172 Y HN -0.009 nan 8.280 nan 0.000 0.654 173 P HA 0.114 nan 4.420 nan 0.000 0.261 173 P C 1.083 178.463 177.300 0.133 0.000 1.203 173 P CA 1.599 64.781 63.100 0.138 0.000 0.767 173 P CB 0.633 32.388 31.700 0.092 0.000 0.785 174 G N 3.516 112.386 108.800 0.116 0.000 2.253 174 G HA2 -0.327 3.633 3.960 0.001 0.000 0.251 174 G HA3 -0.327 3.633 3.960 0.001 0.000 0.251 174 G C 1.089 176.044 174.900 0.091 0.000 0.998 174 G CA 0.172 45.324 45.100 0.087 0.000 0.621 174 G HN 0.515 nan 8.290 nan 0.000 0.524 175 K N -0.314 120.173 120.400 0.146 0.000 2.323 175 K HA 0.264 4.585 4.320 0.001 0.000 0.197 175 K C 0.732 177.445 176.600 0.188 0.000 1.043 175 K CA 0.205 56.570 56.287 0.130 0.000 0.997 175 K CB 0.400 33.009 32.500 0.182 0.000 0.807 175 K HN 0.336 nan 8.250 nan 0.000 0.497 176 I N 3.160 123.861 120.570 0.219 0.000 2.396 176 I HA 0.007 4.178 4.170 0.001 0.000 0.289 176 I C 0.962 177.168 176.117 0.149 0.000 1.056 176 I CA 0.169 61.598 61.300 0.216 0.000 1.365 176 I CB 0.208 38.334 38.000 0.210 0.000 1.407 176 I HN 0.092 nan 8.210 nan 0.000 0.509 177 T N 1.867 116.510 114.554 0.149 0.000 2.936 177 T HA 0.233 4.583 4.350 0.001 0.000 0.282 177 T C 1.032 175.800 174.700 0.114 0.000 1.003 177 T CA -0.640 61.524 62.100 0.106 0.000 1.005 177 T CB 1.269 70.185 68.868 0.081 0.000 1.097 177 T HN 0.464 nan 8.240 nan 0.000 0.532 178 N N 0.378 119.124 118.700 0.078 0.000 2.334 178 N HA -0.147 4.593 4.740 0.001 0.000 0.187 178 N C 1.680 177.243 175.510 0.089 0.000 1.016 178 N CA 1.600 54.689 53.050 0.065 0.000 0.879 178 N CB -0.347 38.154 38.487 0.025 0.000 0.965 178 N HN 0.703 nan 8.380 nan 0.000 0.438 179 S N -1.613 114.164 115.700 0.128 0.000 2.556 179 S HA 0.258 4.728 4.470 0.001 0.000 0.216 179 S C 0.357 175.126 174.600 0.282 0.000 0.970 179 S CA -0.438 57.879 58.200 0.196 0.000 0.912 179 S CB -0.096 63.246 63.200 0.237 0.000 0.790 179 S HN 0.141 nan 8.310 nan 0.000 0.504 180 M N 1.794 121.557 119.600 0.272 0.000 2.464 180 M HA 0.662 5.142 4.480 0.001 0.000 0.308 180 M C -1.253 175.280 176.300 0.390 0.000 1.127 180 M CA -0.948 54.543 55.300 0.319 0.000 0.913 180 M CB 2.261 35.018 32.600 0.261 0.000 1.689 180 M HN 0.325 nan 8.290 nan 0.000 0.445 181 F N -0.231 119.788 119.950 0.114 0.000 2.626 181 F HA 0.813 5.341 4.527 0.001 0.000 0.311 181 F C -1.614 174.261 175.800 0.124 0.000 1.088 181 F CA -1.699 56.359 58.000 0.097 0.000 0.949 181 F CB 0.753 39.798 39.000 0.075 0.000 1.322 181 F HN 0.496 nan 8.300 nan 0.000 0.461 182 c N 2.207 120.844 118.600 0.061 0.000 2.319 182 c HA 0.801 5.372 4.570 0.001 0.000 0.335 182 c C -0.260 173.809 174.090 -0.036 0.000 1.274 182 c CA -0.741 55.582 56.329 -0.010 0.000 1.806 182 c CB 0.760 43.301 42.510 0.052 0.000 2.329 182 c HN 0.648 nan 8.230 nan 0.000 0.524 183 V N 4.087 123.963 119.914 -0.063 0.000 2.349 183 V HA 0.374 4.495 4.120 0.001 0.000 0.284 183 V C -0.797 175.251 176.094 -0.076 0.000 1.014 183 V CA -0.253 61.942 62.300 -0.175 0.000 0.826 183 V CB 0.335 31.846 31.823 -0.519 0.000 1.009 183 V HN 0.699 nan 8.190 nan 0.000 0.431 184 F N 4.358 124.331 119.950 0.038 0.000 2.361 184 F HA 0.461 4.989 4.527 0.001 0.000 0.364 184 F C 1.198 177.016 175.800 0.030 0.000 1.120 184 F CA -0.664 57.355 58.000 0.031 0.000 1.102 184 F CB 1.385 40.406 39.000 0.035 0.000 1.183 184 F HN 0.317 nan 8.300 nan 0.000 0.476 185 L N 1.836 123.143 121.223 0.141 0.000 2.362 185 L HA -0.102 4.238 4.340 0.001 0.000 0.219 185 L C 1.926 178.854 176.870 0.096 0.000 1.134 185 L CA 1.042 55.933 54.840 0.085 0.000 0.807 185 L CB -0.338 41.742 42.059 0.035 0.000 0.927 185 L HN 0.680 nan 8.230 nan 0.000 0.447 186 E N 0.450 120.728 120.200 0.130 0.000 2.268 186 E HA 0.007 4.357 4.350 0.001 0.000 0.195 186 E C 0.826 177.477 176.600 0.085 0.000 0.995 186 E CA 0.417 56.871 56.400 0.090 0.000 0.836 186 E CB 0.055 29.806 29.700 0.085 0.000 0.763 186 E HN 0.480 nan 8.360 nan 0.000 0.491 187 G N 1.870 110.751 108.800 0.136 0.000 3.285 187 G HA2 -0.271 3.690 3.960 0.001 0.000 0.685 187 G HA3 -0.271 3.690 3.960 0.001 0.000 0.685 187 G C -0.954 173.982 174.900 0.060 0.000 0.938 187 G CA -0.005 45.175 45.100 0.132 0.000 0.778 187 G HN 0.156 nan 8.290 nan 0.000 0.515 188 K N 0.487 120.880 120.400 -0.010 0.000 7.076 188 K HA 0.032 4.352 4.320 0.001 0.000 0.747 188 K C -0.528 176.170 176.600 0.163 0.000 2.505 188 K CA 1.331 57.614 56.287 -0.007 0.000 1.814 188 K CB -0.193 32.134 32.500 -0.289 0.000 2.142 188 K HN 1.158 nan 8.250 nan 0.000 0.274 189 D N -0.086 120.400 120.400 0.143 0.000 2.807 189 D HA 0.224 4.864 4.640 0.001 0.000 0.279 189 D C -1.137 175.231 176.300 0.114 0.000 1.247 189 D CA 0.176 54.272 54.000 0.160 0.000 0.749 189 D CB 1.290 42.176 40.800 0.143 0.000 1.264 189 D HN 0.347 nan 8.370 nan 0.000 0.421 190 S N -0.311 115.463 115.700 0.123 0.000 2.652 190 S HA 0.784 5.255 4.470 0.001 0.000 0.270 190 S C 0.046 174.671 174.600 0.041 0.000 1.243 190 S CA -0.413 57.838 58.200 0.085 0.000 0.999 190 S CB 1.505 64.785 63.200 0.133 0.000 0.973 190 S HN 0.657 nan 8.310 nan 0.000 0.544 191 c N 0.064 118.690 118.600 0.043 0.000 3.316 191 c HA 0.550 5.120 4.570 0.001 0.000 0.360 191 c C -1.138 173.007 174.090 0.092 0.000 1.560 191 c CA -0.518 55.836 56.329 0.042 0.000 1.229 191 c CB 1.319 43.836 42.510 0.012 0.000 1.823 191 c HN 1.030 nan 8.230 nan 0.000 0.440 192 Q N 0.876 120.752 119.800 0.127 0.000 2.315 192 Q HA 0.340 4.680 4.340 0.001 0.000 0.289 192 Q C 0.715 176.914 176.000 0.331 0.000 1.044 192 Q CA 1.237 57.175 55.803 0.225 0.000 0.920 192 Q CB 0.075 28.980 28.738 0.278 0.000 1.214 192 Q HN 0.628 nan 8.270 nan 0.000 0.392 193 R N 1.338 122.002 120.500 0.273 0.000 3.584 193 R HA -0.202 4.138 4.340 0.001 0.000 0.488 193 R C -0.228 176.193 176.300 0.201 0.000 0.869 193 R CA 1.083 57.331 56.100 0.247 0.000 1.325 193 R CB -0.896 29.598 30.300 0.324 0.000 2.015 193 R HN 0.748 nan 8.270 nan 0.000 0.489 194 D N 0.299 120.800 120.400 0.168 0.000 2.305 194 D HA 0.148 4.788 4.640 0.001 0.000 0.206 194 D C 0.792 177.157 176.300 0.108 0.000 0.974 194 D CA 1.040 55.115 54.000 0.125 0.000 0.871 194 D CB 0.005 40.861 40.800 0.095 0.000 0.947 194 D HN 0.489 nan 8.370 nan 0.000 0.516 195 A N -0.151 122.740 122.820 0.118 0.000 2.555 195 A HA 0.377 4.698 4.320 0.001 0.000 0.233 195 A C 1.604 179.191 177.584 0.004 0.000 1.060 195 A CA 0.973 53.067 52.037 0.095 0.000 0.759 195 A CB 0.002 19.111 19.000 0.182 0.000 0.995 195 A HN 0.372 nan 8.150 nan 0.000 0.506 196 G N 0.959 109.759 108.800 -0.001 0.000 2.225 196 G HA2 -0.018 3.942 3.960 0.001 0.000 0.254 196 G HA3 -0.018 3.942 3.960 0.001 0.000 0.254 196 G C 0.982 175.915 174.900 0.053 0.000 0.988 196 G CA 0.642 45.734 45.100 -0.014 0.000 0.625 196 G HN 1.984 nan 8.290 nan 0.000 0.527 197 G N 0.473 109.323 108.800 0.083 0.000 2.588 197 G HA2 0.681 4.642 3.960 0.001 0.000 0.281 197 G HA3 0.681 4.642 3.960 0.001 0.000 0.281 197 G C -2.250 172.731 174.900 0.135 0.000 1.236 197 G CA -0.503 44.660 45.100 0.105 0.000 0.969 197 G HN 0.318 nan 8.290 nan 0.000 0.504 198 P HA 0.382 nan 4.420 nan 0.000 0.286 198 P C -0.942 176.427 177.300 0.113 0.000 1.261 198 P CA -0.477 62.720 63.100 0.162 0.000 0.821 198 P CB 2.071 33.943 31.700 0.286 0.000 1.013 199 V N 3.164 123.124 119.914 0.076 0.000 2.380 199 V HA 0.221 4.341 4.120 0.001 0.000 0.286 199 V C 0.108 176.214 176.094 0.019 0.000 1.015 199 V CA -0.663 61.637 62.300 -0.001 0.000 0.834 199 V CB 1.831 33.577 31.823 -0.129 0.000 1.009 199 V HN 0.257 nan 8.190 nan 0.000 0.428 200 V N 3.967 123.881 119.914 0.001 0.000 2.384 200 V HA 0.454 4.575 4.120 0.001 0.000 0.287 200 V C -0.160 175.926 176.094 -0.014 0.000 1.020 200 V CA -0.336 61.943 62.300 -0.036 0.000 0.850 200 V CB 1.620 33.383 31.823 -0.099 0.000 0.987 200 V HN 0.974 nan 8.190 nan 0.000 0.436 201 c N 3.495 122.083 118.600 -0.020 0.000 2.369 201 c HA 0.452 5.022 4.570 0.001 0.000 0.322 201 c C 0.802 174.875 174.090 -0.028 0.000 1.258 201 c CA -1.231 55.087 56.329 -0.018 0.000 1.487 201 c CB 0.028 42.526 42.510 -0.020 0.000 2.165 201 c HN 1.053 nan 8.230 nan 0.000 0.483 202 N N 1.749 120.437 118.700 -0.019 0.000 2.705 202 N HA -0.135 4.605 4.740 0.001 0.000 0.255 202 N C 0.979 176.473 175.510 -0.027 0.000 1.008 202 N CA 1.082 54.120 53.050 -0.020 0.000 0.742 202 N CB -0.841 37.631 38.487 -0.025 0.000 0.906 202 N HN 1.539 nan 8.380 nan 0.000 0.541 203 G N -1.482 107.298 108.800 -0.034 0.000 2.148 203 G HA2 -0.334 3.626 3.960 0.001 0.000 0.254 203 G HA3 -0.334 3.626 3.960 0.001 0.000 0.254 203 G C -0.057 174.798 174.900 -0.076 0.000 0.981 203 G CA 0.793 45.864 45.100 -0.048 0.000 0.670 203 G HN 0.558 nan 8.290 nan 0.000 0.528 210 Q N 1.804 121.646 119.800 0.068 0.000 2.331 210 Q HA 0.433 4.773 4.340 0.001 0.000 0.203 210 Q C 0.674 176.839 176.000 0.276 0.000 0.944 210 Q CA 0.968 56.833 55.803 0.103 0.000 0.892 210 Q CB 1.056 29.823 28.738 0.049 0.000 0.983 210 Q HN 0.765 nan 8.270 nan 0.000 0.482 211 G N -0.859 108.120 108.800 0.299 0.000 2.692 211 G HA2 0.509 4.469 3.960 0.001 0.000 0.291 211 G HA3 0.509 4.469 3.960 0.001 0.000 0.291 211 G C -1.651 173.404 174.900 0.260 0.000 1.423 211 G CA -0.441 44.894 45.100 0.392 0.000 0.843 211 G HN -0.086 nan 8.290 nan 0.000 0.486 212 V N 0.585 120.671 119.914 0.287 0.000 2.531 212 V HA 0.386 4.506 4.120 0.001 0.000 0.301 212 V C 0.302 176.551 176.094 0.258 0.000 1.034 212 V CA -0.798 61.635 62.300 0.223 0.000 0.865 212 V CB 1.634 33.554 31.823 0.161 0.000 0.995 212 V HN 0.677 nan 8.190 nan 0.000 0.424 213 V N 3.892 123.953 119.914 0.244 0.000 2.509 213 V HA 0.090 4.211 4.120 0.001 0.000 0.297 213 V C 1.017 177.138 176.094 0.046 0.000 1.014 213 V CA 1.187 63.563 62.300 0.126 0.000 1.127 213 V CB 0.732 32.637 31.823 0.137 0.000 0.925 213 V HN 1.077 nan 8.190 nan 0.000 0.480 214 S N 4.848 120.475 115.700 -0.122 0.000 3.169 214 S HA 0.430 4.900 4.470 0.001 0.000 0.174 214 S C -0.089 174.583 174.600 0.120 0.000 0.696 214 S CA -0.060 58.217 58.200 0.129 0.000 0.819 214 S CB 0.541 63.837 63.200 0.161 0.000 0.867 214 S HN 0.878 nan 8.310 nan 0.000 0.680 215 W N 0.273 121.416 121.300 -0.262 0.000 3.039 215 W HA 0.694 5.355 4.660 0.001 0.000 0.354 215 W C -0.501 175.831 176.519 -0.311 0.000 1.206 215 W CA -0.517 56.662 57.345 -0.276 0.000 1.134 215 W CB 0.440 29.728 29.460 -0.287 0.000 1.493 215 W HN 0.692 nan 8.180 nan 0.000 0.591 216 G N -0.195 108.574 108.800 -0.051 0.000 2.466 216 G HA2 0.363 4.323 3.960 0.001 0.000 0.291 216 G HA3 0.363 4.323 3.960 0.001 0.000 0.291 216 G C -2.384 172.585 174.900 0.115 0.000 1.460 216 G CA -0.998 43.975 45.100 -0.212 0.000 0.791 216 G HN 1.010 nan 8.290 nan 0.000 0.505 220 c N -0.256 118.231 118.600 -0.188 0.000 3.206 220 c HA 0.704 5.274 4.570 0.001 0.000 0.206 220 c C -1.329 172.899 174.090 0.230 0.000 1.836 220 c CA -0.701 55.652 56.329 0.039 0.000 1.382 220 c CB -1.813 40.730 42.510 0.055 0.000 2.405 220 c HN 0.507 nan 8.230 nan 0.000 0.516 221 W N 0.107 121.459 121.300 0.087 0.000 3.384 221 W HA 0.260 4.920 4.660 0.001 0.000 0.309 221 W C -0.793 175.747 176.519 0.036 0.000 1.107 221 W CA -1.312 56.073 57.345 0.068 0.000 1.088 221 W CB 0.241 29.756 29.460 0.091 0.000 1.382 221 W HN 0.045 nan 8.180 nan 0.000 0.564 222 K N 2.782 123.298 120.400 0.194 0.000 2.412 222 K HA 0.037 4.357 4.320 0.001 0.000 0.281 222 K C 0.963 177.612 176.600 0.080 0.000 1.027 222 K CA 0.485 56.832 56.287 0.100 0.000 0.989 222 K CB 0.264 32.779 32.500 0.026 0.000 0.935 222 K HN 0.604 nan 8.250 nan 0.000 0.475 223 N N 2.057 120.780 118.700 0.038 0.000 2.713 223 N HA -0.175 4.565 4.740 0.001 0.000 0.251 223 N C -1.097 174.336 175.510 -0.128 0.000 1.117 223 N CA 0.884 53.913 53.050 -0.035 0.000 0.770 223 N CB -0.201 38.252 38.487 -0.056 0.000 1.137 223 N HN 0.580 nan 8.380 nan 0.000 0.566 224 R N 0.123 120.598 120.500 -0.042 0.000 2.651 224 R HA 0.344 4.684 4.340 0.001 0.000 0.282 224 R C -2.412 173.924 176.300 0.060 0.000 1.565 224 R CA -1.265 54.772 56.100 -0.105 0.000 1.661 224 R CB 1.139 31.487 30.300 0.080 0.000 1.189 224 R HN 0.174 nan 8.270 nan 0.000 0.621 225 P HA 0.085 nan 4.420 nan 0.000 0.274 225 P C 0.582 177.926 177.300 0.074 0.000 1.237 225 P CA -0.159 62.995 63.100 0.091 0.000 0.793 225 P CB 0.745 32.479 31.700 0.058 0.000 0.977 226 G N 0.336 109.156 108.800 0.034 0.000 2.484 226 G HA2 0.338 4.299 3.960 0.001 0.000 0.235 226 G HA3 0.338 4.299 3.960 0.001 0.000 0.235 226 G C -0.502 174.157 174.900 -0.402 0.000 1.282 226 G CA -0.255 44.712 45.100 -0.221 0.000 0.857 226 G HN 0.352 nan 8.290 nan 0.000 0.571 227 V N 2.044 121.385 119.914 -0.955 0.000 2.513 227 V HA 0.532 4.652 4.120 0.001 0.000 0.299 227 V C -0.880 174.580 176.094 -1.057 0.000 1.035 227 V CA -0.657 61.048 62.300 -0.992 0.000 0.889 227 V CB 1.056 31.918 31.823 -1.602 0.000 0.988 227 V HN 0.641 nan 8.190 nan 0.000 0.440 228 Y N 0.490 120.512 120.300 -0.464 0.000 2.512 228 Y HA 0.533 5.083 4.550 0.001 0.000 0.348 228 Y C 0.581 176.448 175.900 -0.055 0.000 0.990 228 Y CA -0.897 56.997 58.100 -0.343 0.000 1.033 228 Y CB 2.031 40.087 38.460 -0.674 0.000 1.259 228 Y HN 0.522 nan 8.280 nan 0.000 0.461 229 T N 2.724 117.436 114.554 0.264 0.000 2.832 229 T HA 0.205 4.555 4.350 0.001 0.000 0.296 229 T C -0.309 174.729 174.700 0.563 0.000 0.968 229 T CA -0.832 61.488 62.100 0.367 0.000 1.107 229 T CB 0.095 69.109 68.868 0.244 0.000 0.916 229 T HN 0.332 nan 8.240 nan 0.000 0.517 230 K N 2.936 123.678 120.400 0.569 0.000 2.336 230 K HA 0.134 4.455 4.320 0.001 0.000 0.290 230 K C 1.036 177.886 176.600 0.418 0.000 1.067 230 K CA -0.353 56.167 56.287 0.389 0.000 0.962 230 K CB 0.470 33.076 32.500 0.177 0.000 1.008 230 K HN 0.318 nan 8.250 nan 0.000 0.467 231 V N 2.877 123.009 119.914 0.364 0.000 2.490 231 V HA -0.267 3.853 4.120 0.001 0.000 0.250 231 V C 1.752 178.045 176.094 0.333 0.000 1.061 231 V CA 1.486 64.013 62.300 0.379 0.000 1.064 231 V CB -0.750 31.231 31.823 0.263 0.000 0.670 231 V HN 0.745 nan 8.190 nan 0.000 0.461 232 Y N 2.299 122.650 120.300 0.086 0.000 2.224 232 Y HA -0.235 4.315 4.550 0.001 0.000 0.289 232 Y C 2.281 178.147 175.900 -0.057 0.000 1.146 232 Y CA 1.798 59.900 58.100 0.003 0.000 1.182 232 Y CB -0.422 38.000 38.460 -0.062 0.000 0.983 232 Y HN 0.341 nan 8.280 nan 0.000 0.524 233 N N -0.702 117.886 118.700 -0.187 0.000 2.334 233 N HA -0.214 4.527 4.740 0.001 0.000 0.187 233 N C 0.406 175.490 175.510 -0.711 0.000 1.016 233 N CA 1.679 54.383 53.050 -0.576 0.000 0.879 233 N CB -0.488 37.503 38.487 -0.827 0.000 0.965 233 N HN 0.513 nan 8.380 nan 0.000 0.438 234 Y N -1.454 118.847 120.300 0.001 0.000 2.584 234 Y HA 0.323 4.873 4.550 0.001 0.000 0.254 234 Y C 1.688 177.685 175.900 0.162 0.000 1.177 234 Y CA -0.396 57.802 58.100 0.163 0.000 1.216 234 Y CB 0.071 38.703 38.460 0.285 0.000 1.172 234 Y HN -0.204 nan 8.280 nan 0.000 0.529 235 V N 0.389 120.330 119.914 0.045 0.000 2.287 235 V HA -0.296 3.824 4.120 0.001 0.000 0.248 235 V C 1.659 177.752 176.094 -0.001 0.000 1.053 235 V CA 2.426 64.717 62.300 -0.015 0.000 1.027 235 V CB -0.136 31.571 31.823 -0.194 0.000 0.646 235 V HN 0.383 nan 8.190 nan 0.000 0.447 236 D N -1.752 118.642 120.400 -0.009 0.000 2.149 236 D HA -0.188 4.453 4.640 0.001 0.000 0.201 236 D C 1.666 178.021 176.300 0.093 0.000 0.972 236 D CA 1.163 55.172 54.000 0.016 0.000 0.835 236 D CB -0.304 40.496 40.800 -0.001 0.000 0.966 236 D HN 0.663 nan 8.370 nan 0.000 0.476 237 W N 1.728 123.033 121.300 0.009 0.000 2.338 237 W HA -0.119 4.542 4.660 0.001 0.000 0.304 237 W C 2.002 178.512 176.519 -0.015 0.000 1.212 237 W CA 1.118 58.487 57.345 0.040 0.000 1.264 237 W CB -0.449 29.127 29.460 0.193 0.000 1.142 237 W HN -0.125 nan 8.180 nan 0.000 0.512 238 I N 0.636 121.188 120.570 -0.031 0.000 2.226 238 I HA -0.332 3.838 4.170 0.001 0.000 0.245 238 I C 2.482 178.354 176.117 -0.407 0.000 1.100 238 I CA 1.647 62.745 61.300 -0.337 0.000 1.374 238 I CB -0.589 37.359 38.000 -0.087 0.000 1.057 238 I HN -0.092 nan 8.210 nan 0.000 0.413 239 K N 0.570 120.827 120.400 -0.238 0.000 2.009 239 K HA -0.222 4.098 4.320 0.001 0.000 0.210 239 K C 1.703 178.137 176.600 -0.276 0.000 1.049 239 K CA 1.968 58.118 56.287 -0.229 0.000 0.929 239 K CB -0.127 32.296 32.500 -0.127 0.000 0.714 239 K HN 0.248 nan 8.250 nan 0.000 0.440 240 D N -0.597 119.656 120.400 -0.245 0.000 2.183 240 D HA -0.080 4.561 4.640 0.001 0.000 0.203 240 D C 1.779 177.895 176.300 -0.306 0.000 0.969 240 D CA 1.075 54.952 54.000 -0.205 0.000 0.842 240 D CB -0.225 40.509 40.800 -0.109 0.000 0.957 240 D HN 0.131 nan 8.370 nan 0.000 0.484 241 T N 0.803 115.042 114.554 -0.526 0.000 2.812 241 T HA 0.005 4.355 4.350 0.001 0.000 0.264 241 T C 2.171 176.474 174.700 -0.661 0.000 1.042 241 T CA 0.419 62.132 62.100 -0.645 0.000 1.140 241 T CB -0.067 68.152 68.868 -1.082 0.000 0.870 241 T HN 0.130 nan 8.240 nan 0.000 0.445 242 I N 1.422 121.465 120.570 -0.878 0.000 2.226 242 I HA -0.190 3.980 4.170 0.001 0.000 0.245 242 I C 2.949 178.856 176.117 -0.350 0.000 1.100 242 I CA 1.081 61.824 61.300 -0.929 0.000 1.374 242 I CB -0.607 36.810 38.000 -0.971 0.000 1.057 242 I HN 0.188 nan 8.210 nan 0.000 0.413 243 A N 1.142 123.800 122.820 -0.270 0.000 1.873 243 A HA -0.257 4.063 4.320 0.001 0.000 0.218 243 A C 2.512 180.047 177.584 -0.080 0.000 1.193 243 A CA 2.263 54.217 52.037 -0.137 0.000 0.629 243 A CB -1.027 17.898 19.000 -0.126 0.000 0.826 243 A HN 0.453 nan 8.150 nan 0.000 0.447 244 A N -1.420 121.341 122.820 -0.097 0.000 2.178 244 A HA -0.090 4.230 4.320 0.001 0.000 0.218 244 A C 1.578 179.169 177.584 0.012 0.000 1.157 244 A CA 1.521 53.532 52.037 -0.043 0.000 0.689 244 A CB -0.325 18.640 19.000 -0.058 0.000 0.787 244 A HN 0.563 nan 8.150 nan 0.000 0.465 245 N N -1.013 117.718 118.700 0.051 0.000 2.184 245 N HA 0.180 4.921 4.740 0.001 0.000 0.234 245 N C -0.720 174.924 175.510 0.222 0.000 1.282 245 N CA 0.183 53.336 53.050 0.172 0.000 0.877 245 N CB 0.934 39.632 38.487 0.351 0.000 1.184 245 N HN 0.253 nan 8.380 nan 0.000 0.510 246 S N 0.000 115.789 115.700 0.148 0.000 2.498 246 S HA 0.000 4.470 4.470 0.001 0.000 0.327 246 S CA 0.000 58.295 58.200 0.159 0.000 1.107 246 S CB 0.000 63.322 63.200 0.204 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517