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 1ce5_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 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.303 61.300 0.005 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 17 V N 4.125 124.046 119.914 0.011 0.000 2.435 17 V HA 0.702 4.822 4.120 0.001 0.000 0.290 17 V C 1.093 177.183 176.094 -0.006 0.000 1.030 17 V CA 0.499 62.800 62.300 0.001 0.000 0.881 17 V CB 1.350 33.180 31.823 0.011 0.000 0.983 17 V HN 1.144 nan 8.190 nan 0.000 0.445 18 G N 3.603 112.393 108.800 -0.016 0.000 2.160 18 G HA2 -0.151 3.810 3.960 0.001 0.000 0.251 18 G HA3 -0.151 3.810 3.960 0.001 0.000 0.251 18 G C 0.472 175.367 174.900 -0.010 0.000 1.008 18 G CA 0.243 45.328 45.100 -0.024 0.000 0.724 18 G HN 1.286 nan 8.290 nan 0.000 0.514 19 G N -0.755 108.037 108.800 -0.013 0.000 2.606 19 G HA2 0.868 4.829 3.960 0.001 0.000 0.262 19 G HA3 0.868 4.829 3.960 0.001 0.000 0.262 19 G C -0.322 174.606 174.900 0.047 0.000 1.394 19 G CA -0.405 44.681 45.100 -0.023 0.000 1.044 19 G HN 1.302 nan 8.290 nan 0.000 0.553 20 Y N -3.262 117.017 120.300 -0.034 0.000 2.609 20 Y HA 0.674 5.224 4.550 0.000 0.000 0.342 20 Y C -0.152 175.722 175.900 -0.043 0.000 1.058 20 Y CA -1.369 56.711 58.100 -0.033 0.000 1.055 20 Y CB 0.650 39.093 38.460 -0.028 0.000 1.292 20 Y HN 0.396 nan 8.280 nan 0.000 0.476 21 T N 1.847 116.473 114.554 0.120 0.000 2.769 21 T HA 0.062 4.412 4.350 0.001 0.000 0.293 21 T C 0.886 175.640 174.700 0.090 0.000 0.931 21 T CA -0.195 61.925 62.100 0.032 0.000 1.139 21 T CB 0.071 68.972 68.868 0.056 0.000 0.881 21 T HN 0.917 nan 8.240 nan 0.000 0.532 22 c N 2.823 121.376 118.600 -0.079 0.000 2.393 22 c HA 0.271 4.842 4.570 0.001 0.000 0.276 22 c C 1.715 175.838 174.090 0.054 0.000 1.215 22 c CA 0.661 56.972 56.329 -0.029 0.000 1.743 22 c CB -1.607 40.808 42.510 -0.159 0.000 2.044 22 c HN 1.236 nan 8.230 nan 0.000 0.464 23 G N -1.016 107.793 108.800 0.015 0.000 2.841 23 G HA2 0.445 4.406 3.960 0.001 0.000 0.684 23 G HA3 0.445 4.406 3.960 0.001 0.000 0.684 23 G C -0.511 174.393 174.900 0.007 0.000 1.273 23 G CA -0.459 44.656 45.100 0.025 0.000 0.811 23 G HN 1.080 nan 8.290 nan 0.000 0.631 24 A N 2.397 125.228 122.820 0.018 0.000 2.580 24 A HA 0.449 4.769 4.320 0.001 0.000 0.244 24 A C 1.508 179.098 177.584 0.010 0.000 1.045 24 A CA 1.192 53.243 52.037 0.023 0.000 0.761 24 A CB -0.194 18.824 19.000 0.031 0.000 0.962 24 A HN 2.020 nan 8.150 nan 0.000 0.512 25 N N 0.923 119.626 118.700 0.006 0.000 2.714 25 N HA -0.198 4.543 4.740 0.001 0.000 0.250 25 N C 0.861 176.352 175.510 -0.032 0.000 1.117 25 N CA 1.634 54.679 53.050 -0.009 0.000 0.719 25 N CB -1.769 36.723 38.487 0.007 0.000 1.081 25 N HN 1.081 nan 8.380 nan 0.000 0.557 26 T N -4.057 110.470 114.554 -0.046 0.000 3.100 26 T HA 0.244 4.595 4.350 0.001 0.000 0.253 26 T C 0.803 175.445 174.700 -0.096 0.000 1.118 26 T CA 0.334 62.409 62.100 -0.040 0.000 1.058 26 T CB 0.457 69.318 68.868 -0.011 0.000 0.953 26 T HN 0.029 nan 8.240 nan 0.000 0.515 27 V N 3.521 123.316 119.914 -0.199 0.000 2.384 27 V HA 0.291 4.412 4.120 0.001 0.000 0.257 27 V C -1.579 174.209 176.094 -0.510 0.000 0.969 27 V CA -1.654 60.372 62.300 -0.456 0.000 0.910 27 V CB 1.156 32.691 31.823 -0.479 0.000 1.150 27 V HN 0.161 nan 8.190 nan 0.000 0.481 28 P HA -0.175 nan 4.420 nan 0.000 0.223 28 P C 0.965 178.217 177.300 -0.080 0.000 1.144 28 P CA 1.452 64.475 63.100 -0.127 0.000 0.783 28 P CB 0.080 31.779 31.700 -0.002 0.000 0.771 29 Y N -1.462 118.865 120.300 0.044 0.000 2.457 29 Y HA 0.425 4.975 4.550 0.001 0.000 0.263 29 Y C 1.153 177.091 175.900 0.064 0.000 1.164 29 Y CA -1.230 56.902 58.100 0.053 0.000 1.274 29 Y CB -1.288 37.199 38.460 0.045 0.000 1.097 29 Y HN -0.145 nan 8.280 nan 0.000 0.523 30 Q N 2.776 122.460 119.800 -0.194 0.000 2.313 30 Q HA 0.433 4.774 4.340 0.001 0.000 0.266 30 Q C -0.478 175.610 176.000 0.146 0.000 0.989 30 Q CA -0.400 55.392 55.803 -0.017 0.000 0.890 30 Q CB 1.267 29.894 28.738 -0.185 0.000 1.200 30 Q HN 0.356 nan 8.270 nan 0.000 0.396 31 V N 0.799 120.837 119.914 0.207 0.000 3.001 31 V HA 0.840 4.961 4.120 0.001 0.000 0.314 31 V C -0.787 175.456 176.094 0.248 0.000 1.099 31 V CA -0.714 61.701 62.300 0.192 0.000 0.989 31 V CB 2.086 33.968 31.823 0.098 0.000 1.040 31 V HN 0.730 nan 8.190 nan 0.000 0.434 32 S N 3.182 118.927 115.700 0.074 0.000 2.449 32 S HA 0.700 5.171 4.470 0.001 0.000 0.310 32 S C -0.675 173.785 174.600 -0.235 0.000 1.096 32 S CA -0.739 57.439 58.200 -0.037 0.000 1.095 32 S CB 0.613 63.574 63.200 -0.398 0.000 1.007 32 S HN 0.796 nan 8.310 nan 0.000 0.474 33 L N 5.392 126.340 121.223 -0.459 0.000 2.276 33 L HA 0.512 4.852 4.340 0.001 0.000 0.286 33 L C 0.661 176.988 176.870 -0.904 0.000 1.061 33 L CA -0.604 53.805 54.840 -0.718 0.000 0.807 33 L CB 0.808 42.237 42.059 -1.050 0.000 1.177 33 L HN 0.670 nan 8.230 nan 0.000 0.429 38 G N 0.548 109.278 108.800 -0.116 0.000 2.176 38 G HA2 -0.069 3.891 3.960 0.001 0.000 0.232 38 G HA3 -0.069 3.891 3.960 0.001 0.000 0.232 38 G C -0.193 174.819 174.900 0.187 0.000 0.986 38 G CA 0.675 45.808 45.100 0.055 0.000 0.643 38 G HN 2.077 nan 8.290 nan 0.000 0.522 39 Y N -2.539 117.733 120.300 -0.047 0.000 2.687 39 Y HA 0.680 5.230 4.550 0.001 0.000 0.338 39 Y C -0.598 175.285 175.900 -0.029 0.000 1.189 39 Y CA -1.582 56.489 58.100 -0.048 0.000 1.097 39 Y CB 0.068 38.502 38.460 -0.043 0.000 1.342 39 Y HN 0.473 nan 8.280 nan 0.000 0.461 40 H N 2.475 121.466 119.070 -0.131 0.000 2.767 40 H HA 0.387 4.944 4.556 0.001 0.000 0.316 40 H C -0.085 175.179 175.328 -0.108 0.000 1.059 40 H CA 0.161 56.050 56.048 -0.264 0.000 1.461 40 H CB 0.612 30.204 29.762 -0.282 0.000 1.475 40 H HN 0.659 nan 8.280 nan 0.000 0.531 41 F N 1.044 120.491 119.950 -0.839 0.000 2.834 41 F HA 0.446 4.974 4.527 0.001 0.000 0.332 41 F C -0.539 174.970 175.800 -0.483 0.000 1.056 41 F CA -0.760 56.938 58.000 -0.503 0.000 1.178 41 F CB -0.017 38.759 39.000 -0.374 0.000 1.037 41 F HN 0.466 nan 8.300 nan 0.000 0.580 42 c N 0.475 118.386 118.600 -1.148 0.000 3.312 42 c HA 0.765 5.335 4.570 0.001 0.000 0.332 42 c C 0.588 174.454 174.090 -0.372 0.000 1.340 42 c CA -0.551 55.442 56.329 -0.559 0.000 1.265 42 c CB 1.180 43.465 42.510 -0.374 0.000 1.563 42 c HN 0.709 nan 8.230 nan 0.000 0.471 43 G N -0.169 108.623 108.800 -0.013 0.000 2.613 43 G HA2 0.848 4.808 3.960 0.001 0.000 0.303 43 G HA3 0.848 4.808 3.960 0.001 0.000 0.303 43 G C -0.319 174.611 174.900 0.049 0.000 1.312 43 G CA 0.144 45.335 45.100 0.151 0.000 1.036 43 G HN 1.467 nan 8.290 nan 0.000 0.513 44 G N -1.874 106.990 108.800 0.106 0.000 2.506 44 G HA2 0.518 4.479 3.960 0.001 0.000 0.292 44 G HA3 0.518 4.479 3.960 0.001 0.000 0.292 44 G C -1.429 173.557 174.900 0.145 0.000 1.425 44 G CA -0.293 44.861 45.100 0.089 0.000 0.788 44 G HN 0.868 nan 8.290 nan 0.000 0.490 45 S N -0.610 115.180 115.700 0.150 0.000 2.532 45 S HA 0.519 4.990 4.470 0.001 0.000 0.299 45 S C -0.826 173.878 174.600 0.174 0.000 1.105 45 S CA -0.495 57.826 58.200 0.202 0.000 1.018 45 S CB 1.692 64.995 63.200 0.172 0.000 1.021 45 S HN 0.756 nan 8.310 nan 0.000 0.483 46 L N 5.120 126.462 121.223 0.199 0.000 2.315 46 L HA 0.440 4.780 4.340 0.001 0.000 0.283 46 L C 0.620 177.579 176.870 0.147 0.000 1.089 46 L CA 0.224 55.163 54.840 0.165 0.000 0.833 46 L CB 0.072 42.226 42.059 0.158 0.000 1.170 46 L HN 0.813 nan 8.230 nan 0.000 0.442 47 I N 1.894 122.549 120.570 0.142 0.000 3.941 47 I HA 0.326 4.496 4.170 0.001 0.000 0.321 47 I C 0.243 176.423 176.117 0.104 0.000 1.284 47 I CA -0.138 61.224 61.300 0.104 0.000 1.226 47 I CB -0.368 37.684 38.000 0.088 0.000 1.045 47 I HN 0.739 nan 8.210 nan 0.000 0.420 48 N N 0.024 118.809 118.700 0.142 0.000 3.261 48 N HA 0.022 4.763 4.740 0.001 0.000 0.248 48 N C 0.257 175.851 175.510 0.140 0.000 1.498 48 N CA 0.058 53.188 53.050 0.133 0.000 0.884 48 N CB 0.814 39.384 38.487 0.138 0.000 1.428 48 N HN -0.061 nan 8.380 nan 0.000 0.517 49 S N -1.102 114.667 115.700 0.114 0.000 2.465 49 S HA -0.237 4.234 4.470 0.001 0.000 0.241 49 S C 1.173 175.812 174.600 0.064 0.000 1.000 49 S CA 1.493 59.743 58.200 0.082 0.000 0.964 49 S CB -0.346 62.891 63.200 0.062 0.000 0.763 49 S HN 0.681 nan 8.310 nan 0.000 0.512 50 Q N -1.280 118.580 119.800 0.098 0.000 2.127 50 Q HA 0.310 4.650 4.340 0.001 0.000 0.222 50 Q C -1.451 174.414 176.000 -0.225 0.000 0.794 50 Q CA -0.465 55.304 55.803 -0.056 0.000 1.010 50 Q CB 0.737 29.419 28.738 -0.094 0.000 1.170 50 Q HN 0.640 nan 8.270 nan 0.000 0.479 51 W N -0.142 121.166 121.300 0.013 0.000 2.915 51 W HA 0.595 5.256 4.660 0.001 0.000 0.337 51 W C -0.929 175.605 176.519 0.026 0.000 1.102 51 W CA -0.632 56.720 57.345 0.012 0.000 1.224 51 W CB 1.581 31.040 29.460 -0.002 0.000 1.416 51 W HN -0.315 nan 8.180 nan 0.000 0.503 52 V N 3.243 123.310 119.914 0.255 0.000 2.680 52 V HA 0.585 4.706 4.120 0.001 0.000 0.309 52 V C -0.644 175.567 176.094 0.194 0.000 1.052 52 V CA -1.137 61.269 62.300 0.176 0.000 0.908 52 V CB 1.885 33.765 31.823 0.094 0.000 1.001 52 V HN 0.284 nan 8.190 nan 0.000 0.431 53 V N 3.241 123.249 119.914 0.158 0.000 2.483 53 V HA 0.769 4.890 4.120 0.001 0.000 0.295 53 V C 0.135 176.293 176.094 0.107 0.000 1.035 53 V CA 0.127 62.514 62.300 0.145 0.000 0.896 53 V CB 1.697 33.600 31.823 0.133 0.000 0.986 53 V HN 0.980 nan 8.190 nan 0.000 0.447 54 S N 2.744 118.495 115.700 0.085 0.000 2.880 54 S HA 0.885 5.356 4.470 0.001 0.000 0.308 54 S C -0.707 173.894 174.600 0.002 0.000 1.195 54 S CA 0.112 58.334 58.200 0.038 0.000 0.866 54 S CB 1.691 64.897 63.200 0.010 0.000 1.254 54 S HN 1.125 nan 8.310 nan 0.000 0.571 55 A N 0.503 123.286 122.820 -0.062 0.000 2.306 55 A HA 0.770 5.091 4.320 0.001 0.000 0.314 55 A C 1.106 178.578 177.584 -0.187 0.000 1.164 55 A CA 0.118 52.084 52.037 -0.119 0.000 0.822 55 A CB 0.568 19.456 19.000 -0.186 0.000 1.130 55 A HN 1.336 nan 8.150 nan 0.000 0.496 56 A N 1.031 123.693 122.820 -0.263 0.000 1.972 56 A HA -0.148 4.172 4.320 0.001 0.000 0.219 56 A C 1.702 179.026 177.584 -0.433 0.000 1.169 56 A CA 1.744 53.496 52.037 -0.475 0.000 0.635 56 A CB -0.945 17.432 19.000 -1.039 0.000 0.810 56 A HN 1.079 nan 8.150 nan 0.000 0.446 57 H N -2.248 116.645 119.070 -0.296 0.000 2.563 57 H HA 0.031 4.588 4.556 0.001 0.000 0.272 57 H C 1.211 176.576 175.328 0.061 0.000 1.005 57 H CA 1.101 57.131 56.048 -0.029 0.000 1.171 57 H CB -0.626 29.205 29.762 0.116 0.000 1.351 57 H HN 0.395 nan 8.280 nan 0.000 0.602 58 c N 0.737 119.201 118.600 -0.226 0.000 2.697 58 c HA 0.092 4.662 4.570 0.001 0.000 0.267 58 c C 0.874 175.017 174.090 0.089 0.000 1.278 58 c CA -0.648 55.658 56.329 -0.037 0.000 1.708 58 c CB -1.900 40.576 42.510 -0.056 0.000 1.860 58 c HN 0.578 nan 8.230 nan 0.000 0.589 59 Y N 4.084 124.358 120.300 -0.043 0.000 2.702 59 Y HA 0.317 4.867 4.550 0.001 0.000 0.336 59 Y C 0.504 176.365 175.900 -0.066 0.000 1.235 59 Y CA 0.714 58.796 58.100 -0.029 0.000 1.492 59 Y CB 0.141 38.576 38.460 -0.041 0.000 1.308 59 Y HN 0.458 nan 8.280 nan 0.000 0.589 60 K N 2.488 122.180 120.400 -1.180 0.000 2.685 60 K HA 0.463 4.783 4.320 0.001 0.000 0.290 60 K C -1.489 174.592 176.600 -0.867 0.000 1.018 60 K CA -0.689 55.054 56.287 -0.905 0.000 0.860 60 K CB 0.482 32.621 32.500 -0.602 0.000 1.498 60 K HN 0.612 nan 8.250 nan 0.000 0.390 61 S N -0.590 114.810 115.700 -0.500 0.000 2.669 61 S HA 0.594 5.064 4.470 0.001 0.000 0.270 61 S C 0.890 175.359 174.600 -0.219 0.000 1.225 61 S CA 0.163 58.190 58.200 -0.287 0.000 0.991 61 S CB 0.780 63.901 63.200 -0.132 0.000 0.987 61 S HN 1.716 nan 8.310 nan 0.000 0.552 62 G N 0.404 109.118 108.800 -0.142 0.000 2.272 62 G HA2 -0.203 3.758 3.960 0.001 0.000 0.280 62 G HA3 -0.203 3.758 3.960 0.001 0.000 0.280 62 G C -0.224 174.610 174.900 -0.110 0.000 1.067 62 G CA 0.083 45.116 45.100 -0.112 0.000 0.902 62 G HN 0.786 nan 8.290 nan 0.000 0.500 63 I N 0.087 120.599 120.570 -0.097 0.000 2.365 63 I HA 0.324 4.495 4.170 0.001 0.000 0.291 63 I C 0.589 176.660 176.117 -0.078 0.000 1.004 63 I CA -0.326 60.945 61.300 -0.048 0.000 1.311 63 I CB 1.619 39.609 38.000 -0.018 0.000 1.401 63 I HN 0.318 nan 8.210 nan 0.000 0.491 64 Q N 6.098 125.832 119.800 -0.109 0.000 2.322 64 Q HA 0.448 4.789 4.340 0.001 0.000 0.265 64 Q C -1.548 174.341 176.000 -0.185 0.000 0.985 64 Q CA -0.705 55.011 55.803 -0.145 0.000 0.849 64 Q CB 2.045 30.669 28.738 -0.190 0.000 1.274 64 Q HN 0.490 nan 8.270 nan 0.000 0.449 65 V N 5.021 124.855 119.914 -0.133 0.000 2.461 65 V HA 0.381 4.501 4.120 0.001 0.000 0.275 65 V C -0.053 175.980 176.094 -0.101 0.000 1.047 65 V CA -0.276 61.952 62.300 -0.119 0.000 0.955 65 V CB 1.109 32.895 31.823 -0.063 0.000 0.988 65 V HN 0.735 nan 8.190 nan 0.000 0.471 66 R N 5.489 125.909 120.500 -0.132 0.000 2.288 66 R HA 0.623 4.963 4.340 0.001 0.000 0.326 66 R C -0.918 175.410 176.300 0.046 0.000 0.959 66 R CA -0.492 55.574 56.100 -0.056 0.000 0.834 66 R CB 1.309 31.435 30.300 -0.289 0.000 1.157 66 R HN 0.589 nan 8.270 nan 0.000 0.470 70 E N 0.251 120.544 120.200 0.154 0.000 2.319 70 E HA 0.433 4.783 4.350 0.001 0.000 0.268 70 E C 0.075 176.854 176.600 0.298 0.000 1.050 70 E CA -0.206 56.294 56.400 0.168 0.000 0.878 70 E CB 2.588 32.303 29.700 0.025 0.000 1.066 70 E HN 0.211 nan 8.360 nan 0.000 0.406 71 D N 0.336 120.884 120.400 0.247 0.000 3.045 71 D HA -0.061 4.579 4.640 0.001 0.000 0.196 71 D C -0.215 176.276 176.300 0.319 0.000 1.520 71 D CA -0.151 54.022 54.000 0.287 0.000 1.466 71 D CB 0.202 41.087 40.800 0.142 0.000 1.152 71 D HN 0.237 nan 8.370 nan 0.000 0.254 72 N N 1.314 120.108 118.700 0.157 0.000 2.401 72 N HA 0.087 4.828 4.740 0.001 0.000 0.255 72 N C 1.155 176.664 175.510 -0.002 0.000 1.110 72 N CA -0.059 53.053 53.050 0.103 0.000 0.949 72 N CB 0.628 39.155 38.487 0.066 0.000 1.110 72 N HN 0.457 nan 8.380 nan 0.000 0.490 73 I N 0.316 120.800 120.570 -0.142 0.000 3.444 73 I HA 0.066 4.236 4.170 0.001 0.000 0.287 73 I C 0.382 176.409 176.117 -0.149 0.000 1.302 73 I CA 0.437 61.554 61.300 -0.306 0.000 1.368 73 I CB -0.067 37.514 38.000 -0.698 0.000 1.048 73 I HN 0.221 nan 8.210 nan 0.000 0.487 74 N N 0.849 119.512 118.700 -0.062 0.000 2.205 74 N HA 0.251 4.992 4.740 0.001 0.000 0.201 74 N C -0.204 175.311 175.510 0.008 0.000 1.128 74 N CA 0.290 53.328 53.050 -0.021 0.000 0.867 74 N CB 1.933 40.419 38.487 -0.002 0.000 0.996 74 N HN 0.185 nan 8.380 nan 0.000 0.503 75 V N 1.229 121.152 119.914 0.015 0.000 2.709 75 V HA 0.308 4.429 4.120 0.001 0.000 0.308 75 V C -0.046 176.066 176.094 0.030 0.000 1.062 75 V CA -0.862 61.452 62.300 0.024 0.000 0.901 75 V CB 2.915 34.751 31.823 0.022 0.000 1.003 75 V HN -0.282 nan 8.190 nan 0.000 0.425 76 V N 4.182 124.109 119.914 0.023 0.000 2.405 76 V HA 0.209 4.329 4.120 0.001 0.000 0.264 76 V C 0.906 176.993 176.094 -0.012 0.000 1.048 76 V CA 0.305 62.604 62.300 -0.001 0.000 0.966 76 V CB 0.687 32.491 31.823 -0.032 0.000 1.015 76 V HN 1.035 nan 8.190 nan 0.000 0.477 77 E N 3.413 123.608 120.200 -0.009 0.000 2.447 77 E HA 0.424 4.774 4.350 0.001 0.000 0.204 77 E C 0.887 177.477 176.600 -0.017 0.000 0.977 77 E CA 0.467 56.864 56.400 -0.005 0.000 0.950 77 E CB 0.988 30.696 29.700 0.013 0.000 0.975 77 E HN 0.933 nan 8.360 nan 0.000 0.496 78 G N 1.198 109.975 108.800 -0.037 0.000 2.576 78 G HA2 -0.141 3.819 3.960 0.001 0.000 0.686 78 G HA3 -0.141 3.819 3.960 0.001 0.000 0.686 78 G C -0.123 174.755 174.900 -0.036 0.000 1.242 78 G CA -0.409 44.663 45.100 -0.045 0.000 0.819 78 G HN 0.040 nan 8.290 nan 0.000 0.655 79 N N -1.530 117.143 118.700 -0.045 0.000 2.967 79 N HA -0.146 4.594 4.740 0.001 0.000 0.212 79 N C 0.476 175.967 175.510 -0.033 0.000 0.884 79 N CA 2.103 55.136 53.050 -0.028 0.000 1.030 79 N CB -0.845 37.641 38.487 -0.003 0.000 1.018 79 N HN 0.920 nan 8.380 nan 0.000 0.596 80 E N 1.362 121.520 120.200 -0.070 0.000 2.383 80 E HA 0.329 4.680 4.350 0.001 0.000 0.264 80 E C 0.114 176.628 176.600 -0.142 0.000 1.050 80 E CA 0.435 56.790 56.400 -0.075 0.000 0.896 80 E CB 0.624 30.241 29.700 -0.138 0.000 0.982 80 E HN 0.130 nan 8.360 nan 0.000 0.424 81 Q N 1.772 121.563 119.800 -0.015 0.000 2.290 81 Q HA 0.349 4.690 4.340 0.001 0.000 0.269 81 Q C -1.295 174.852 176.000 0.246 0.000 1.016 81 Q CA -0.628 55.179 55.803 0.006 0.000 0.754 81 Q CB 1.240 29.996 28.738 0.029 0.000 1.247 81 Q HN 0.368 nan 8.270 nan 0.000 0.451 82 F N 3.416 123.342 119.950 -0.039 0.000 2.404 82 F HA 0.561 5.089 4.527 0.001 0.000 0.354 82 F C 0.094 175.865 175.800 -0.047 0.000 1.122 82 F CA -1.222 56.748 58.000 -0.049 0.000 1.080 82 F CB 0.697 39.666 39.000 -0.051 0.000 1.131 82 F HN 0.342 nan 8.300 nan 0.000 0.471 83 I N 1.920 122.561 120.570 0.118 0.000 2.569 83 I HA 0.243 4.414 4.170 0.001 0.000 0.290 83 I C -0.159 175.949 176.117 -0.015 0.000 1.088 83 I CA -0.620 60.703 61.300 0.037 0.000 1.047 83 I CB 2.264 40.271 38.000 0.012 0.000 1.237 83 I HN 0.316 nan 8.210 nan 0.000 0.421 84 S N 3.494 119.179 115.700 -0.025 0.000 2.576 84 S HA 0.466 4.936 4.470 0.001 0.000 0.276 84 S C 0.273 174.832 174.600 -0.068 0.000 1.339 84 S CA -0.630 57.541 58.200 -0.049 0.000 1.039 84 S CB 1.217 64.393 63.200 -0.041 0.000 0.902 84 S HN 0.680 nan 8.310 nan 0.000 0.516 85 A N 1.831 124.606 122.820 -0.075 0.000 2.366 85 A HA 0.447 4.767 4.320 0.001 0.000 0.272 85 A C 1.182 178.714 177.584 -0.085 0.000 1.135 85 A CA -0.372 51.611 52.037 -0.089 0.000 0.804 85 A CB 0.205 19.162 19.000 -0.072 0.000 1.064 85 A HN 0.887 nan 8.150 nan 0.000 0.499 86 S N 1.488 117.119 115.700 -0.115 0.000 2.470 86 S HA 0.198 4.669 4.470 0.001 0.000 0.222 86 S C 0.519 175.075 174.600 -0.073 0.000 1.024 86 S CA 0.627 58.771 58.200 -0.095 0.000 0.931 86 S CB -0.067 63.061 63.200 -0.119 0.000 0.791 86 S HN 0.782 nan 8.310 nan 0.000 0.513 87 K N 0.326 120.672 120.400 -0.089 0.000 2.557 87 K HA 0.498 4.818 4.320 0.001 0.000 0.261 87 K C -1.911 174.698 176.600 0.016 0.000 0.932 87 K CA -0.316 55.958 56.287 -0.023 0.000 0.829 87 K CB 1.953 34.437 32.500 -0.027 0.000 1.358 87 K HN 0.066 nan 8.250 nan 0.000 0.430 88 S N 3.654 119.424 115.700 0.117 0.000 2.519 88 S HA 0.549 5.019 4.470 0.001 0.000 0.309 88 S C -0.651 174.071 174.600 0.204 0.000 1.100 88 S CA -0.678 57.638 58.200 0.192 0.000 1.059 88 S CB 0.665 64.049 63.200 0.306 0.000 1.008 88 S HN 0.461 nan 8.310 nan 0.000 0.478 89 I N 3.341 124.039 120.570 0.214 0.000 2.405 89 I HA 0.296 4.466 4.170 0.001 0.000 0.280 89 I C -0.492 175.763 176.117 0.231 0.000 1.027 89 I CA -0.710 60.711 61.300 0.202 0.000 1.161 89 I CB 1.231 39.364 38.000 0.221 0.000 1.300 89 I HN 0.246 nan 8.210 nan 0.000 0.463 90 V N 5.187 125.169 119.914 0.114 0.000 2.686 90 V HA 0.049 4.170 4.120 0.001 0.000 0.295 90 V C 0.759 176.943 176.094 0.151 0.000 1.055 90 V CA -0.399 61.940 62.300 0.063 0.000 1.050 90 V CB 0.857 32.614 31.823 -0.109 0.000 0.984 90 V HN 0.588 nan 8.190 nan 0.000 0.482 91 H N 8.250 127.321 119.070 0.003 0.000 3.034 91 H HA 0.031 4.587 4.556 0.001 0.000 0.324 91 H C -1.376 173.944 175.328 -0.014 0.000 1.015 91 H CA -1.147 54.802 56.048 -0.165 0.000 1.429 91 H CB 1.542 30.993 29.762 -0.517 0.000 1.429 91 H HN 0.429 nan 8.280 nan 0.000 0.585 92 P HA -0.097 nan 4.420 nan 0.000 0.221 92 P C 0.616 177.987 177.300 0.118 0.000 1.145 92 P CA 0.849 63.957 63.100 0.012 0.000 0.795 92 P CB 0.446 32.126 31.700 -0.033 0.000 0.775 93 S N -1.706 114.183 115.700 0.316 0.000 2.575 93 S HA 0.086 4.557 4.470 0.001 0.000 0.237 93 S C 0.263 174.953 174.600 0.150 0.000 0.975 93 S CA -0.630 57.697 58.200 0.213 0.000 0.960 93 S CB -0.819 62.500 63.200 0.199 0.000 0.822 93 S HN 0.137 nan 8.310 nan 0.000 0.472 94 Y N 3.829 124.168 120.300 0.065 0.000 2.620 94 Y HA 0.237 4.787 4.550 0.001 0.000 0.330 94 Y C 0.107 175.993 175.900 -0.022 0.000 1.186 94 Y CA -0.413 57.679 58.100 -0.013 0.000 1.467 94 Y CB 0.224 38.684 38.460 0.000 0.000 1.262 94 Y HN 0.061 nan 8.280 nan 0.000 0.550 95 N N 3.769 122.063 118.700 -0.676 0.000 2.479 95 N HA 0.070 4.811 4.740 0.001 0.000 0.261 95 N C 0.220 175.172 175.510 -0.931 0.000 0.979 95 N CA 0.258 52.928 53.050 -0.633 0.000 0.930 95 N CB 1.435 39.732 38.487 -0.317 0.000 1.172 95 N HN 0.800 nan 8.380 nan 0.000 0.499 96 S N 3.099 118.266 115.700 -0.888 0.000 2.474 96 S HA -0.068 4.403 4.470 0.001 0.000 0.235 96 S C 1.007 175.421 174.600 -0.310 0.000 0.997 96 S CA 0.761 58.630 58.200 -0.552 0.000 0.949 96 S CB -0.041 63.026 63.200 -0.222 0.000 0.766 96 S HN 0.546 nan 8.310 nan 0.000 0.517 97 N N 1.500 120.021 118.700 -0.297 0.000 2.336 97 N HA 0.028 4.768 4.740 0.001 0.000 0.177 97 N C 1.827 177.162 175.510 -0.291 0.000 1.018 97 N CA 1.601 54.507 53.050 -0.239 0.000 0.878 97 N CB -0.291 38.085 38.487 -0.184 0.000 0.997 97 N HN 0.749 nan 8.380 nan 0.000 0.433 98 T N -2.244 112.126 114.554 -0.306 0.000 3.014 98 T HA 0.267 4.618 4.350 0.001 0.000 0.250 98 T C 0.789 175.258 174.700 -0.385 0.000 1.060 98 T CA -0.144 61.759 62.100 -0.328 0.000 1.040 98 T CB 0.062 68.800 68.868 -0.218 0.000 0.971 98 T HN 0.112 nan 8.240 nan 0.000 0.497 99 L N 0.333 121.364 121.223 -0.321 0.000 4.291 99 L HA -0.173 4.167 4.340 0.001 0.000 0.413 99 L C 0.119 176.985 176.870 -0.006 0.000 1.162 99 L CA 0.182 54.932 54.840 -0.150 0.000 0.961 99 L CB -2.373 39.507 42.059 -0.298 0.000 2.095 99 L HN 0.423 nan 8.230 nan 0.000 0.838 100 N N 1.545 120.207 118.700 -0.065 0.000 2.518 100 N HA 0.202 4.942 4.740 0.001 0.000 0.266 100 N C 0.614 176.150 175.510 0.043 0.000 1.196 100 N CA 0.945 53.998 53.050 0.005 0.000 0.947 100 N CB 0.303 38.769 38.487 -0.035 0.000 1.098 100 N HN 0.273 nan 8.380 nan 0.000 0.450 101 N N 0.339 119.064 118.700 0.043 0.000 2.783 101 N HA -0.213 4.528 4.740 0.001 0.000 0.247 101 N C -1.601 173.884 175.510 -0.041 0.000 1.089 101 N CA 0.432 53.413 53.050 -0.116 0.000 0.690 101 N CB -0.963 37.364 38.487 -0.267 0.000 0.991 101 N HN 0.601 nan 8.380 nan 0.000 0.552 102 D N 1.429 121.855 120.400 0.043 0.000 2.551 102 D HA 0.390 5.030 4.640 0.001 0.000 0.223 102 D C -0.430 175.798 176.300 -0.119 0.000 1.144 102 D CA 0.168 54.203 54.000 0.059 0.000 1.025 102 D CB 0.056 40.987 40.800 0.220 0.000 1.085 102 D HN 0.454 nan 8.370 nan 0.000 0.506 103 I N 1.975 122.407 120.570 -0.229 0.000 2.775 103 I HA 0.434 4.604 4.170 0.001 0.000 0.295 103 I C -1.925 174.155 176.117 -0.062 0.000 1.287 103 I CA -0.900 60.285 61.300 -0.192 0.000 1.029 103 I CB 1.816 39.568 38.000 -0.413 0.000 1.282 103 I HN 0.165 nan 8.210 nan 0.000 0.426 104 M N 7.555 127.189 119.600 0.056 0.000 2.470 104 M HA 0.548 5.028 4.480 0.001 0.000 0.285 104 M C -2.290 174.145 176.300 0.225 0.000 1.213 104 M CA -0.642 54.753 55.300 0.158 0.000 0.901 104 M CB 2.322 34.970 32.600 0.081 0.000 1.718 104 M HN 0.523 nan 8.290 nan 0.000 0.469 105 L N 4.963 126.360 121.223 0.290 0.000 2.329 105 L HA 0.637 4.977 4.340 0.001 0.000 0.279 105 L C -1.075 175.985 176.870 0.316 0.000 1.014 105 L CA -0.749 54.282 54.840 0.318 0.000 0.814 105 L CB 2.014 44.251 42.059 0.298 0.000 1.257 105 L HN 0.681 nan 8.230 nan 0.000 0.424 106 I N 3.110 123.840 120.570 0.266 0.000 2.436 106 I HA 0.336 4.506 4.170 0.001 0.000 0.289 106 I C -0.281 175.743 176.117 -0.154 0.000 1.010 106 I CA -0.613 60.733 61.300 0.076 0.000 1.098 106 I CB 2.090 40.111 38.000 0.035 0.000 1.266 106 I HN 0.517 nan 8.210 nan 0.000 0.434 107 K N 7.046 127.151 120.400 -0.493 0.000 2.183 107 K HA 0.563 4.883 4.320 0.001 0.000 0.274 107 K C -0.903 175.389 176.600 -0.514 0.000 1.009 107 K CA -0.576 55.094 56.287 -1.029 0.000 0.888 107 K CB 1.073 32.773 32.500 -1.334 0.000 1.078 107 K HN 0.555 nan 8.250 nan 0.000 0.459 108 L N 4.549 125.505 121.223 -0.445 0.000 2.395 108 L HA 0.152 4.493 4.340 0.001 0.000 0.269 108 L C 1.644 178.389 176.870 -0.207 0.000 1.133 108 L CA -0.161 54.536 54.840 -0.238 0.000 0.812 108 L CB 0.941 42.904 42.059 -0.159 0.000 1.125 108 L HN 0.801 nan 8.230 nan 0.000 0.452 109 K N 1.303 121.623 120.400 -0.134 0.000 2.103 109 K HA -0.113 4.208 4.320 0.001 0.000 0.207 109 K C 0.484 177.034 176.600 -0.084 0.000 1.048 109 K CA 1.293 57.520 56.287 -0.100 0.000 0.930 109 K CB 0.236 32.697 32.500 -0.066 0.000 0.716 109 K HN 0.765 nan 8.250 nan 0.000 0.444 110 S N -1.223 114.434 115.700 -0.072 0.000 2.569 110 S HA 0.663 5.133 4.470 0.001 0.000 0.280 110 S C -0.775 173.795 174.600 -0.049 0.000 1.111 110 S CA -0.917 57.252 58.200 -0.051 0.000 0.887 110 S CB 1.899 65.081 63.200 -0.030 0.000 1.095 110 S HN 0.241 nan 8.310 nan 0.000 0.476 111 A N 1.405 124.206 122.820 -0.033 0.000 2.462 111 A HA 0.654 4.974 4.320 0.001 0.000 0.243 111 A C 0.801 178.383 177.584 -0.004 0.000 1.076 111 A CA 0.008 52.036 52.037 -0.016 0.000 0.773 111 A CB -0.605 18.396 19.000 0.003 0.000 1.010 111 A HN 1.661 nan 8.150 nan 0.000 0.493 112 A N 1.903 124.728 122.820 0.007 0.000 2.332 112 A HA 0.520 4.840 4.320 0.001 0.000 0.258 112 A C 0.771 178.367 177.584 0.020 0.000 1.087 112 A CA 0.318 52.365 52.037 0.017 0.000 0.802 112 A CB 0.172 19.190 19.000 0.031 0.000 1.042 112 A HN 1.382 nan 8.150 nan 0.000 0.489 113 S N 1.218 116.928 115.700 0.017 0.000 2.411 113 S HA 0.466 4.936 4.470 0.001 0.000 0.294 113 S C -0.261 174.352 174.600 0.023 0.000 1.115 113 S CA -0.549 57.660 58.200 0.015 0.000 1.071 113 S CB -0.814 62.389 63.200 0.006 0.000 0.967 113 S HN 0.474 nan 8.310 nan 0.000 0.488 114 L N 5.644 126.884 121.223 0.028 0.000 2.349 114 L HA 0.463 4.803 4.340 0.001 0.000 0.275 114 L C 0.357 177.244 176.870 0.029 0.000 1.115 114 L CA -0.476 54.385 54.840 0.035 0.000 0.820 114 L CB 0.478 42.562 42.059 0.042 0.000 1.135 114 L HN 0.831 nan 8.230 nan 0.000 0.445 115 N N -1.029 117.690 118.700 0.031 0.000 3.526 115 N HA 0.139 4.880 4.740 0.001 0.000 0.328 115 N C 0.232 175.760 175.510 0.029 0.000 1.601 115 N CA -0.214 52.851 53.050 0.025 0.000 0.834 115 N CB 0.376 38.873 38.487 0.017 0.000 1.983 115 N HN 0.297 nan 8.380 nan 0.000 0.579 116 S N -1.106 114.608 115.700 0.024 0.000 2.453 116 S HA 0.020 4.490 4.470 0.001 0.000 0.231 116 S C 1.316 175.931 174.600 0.025 0.000 1.005 116 S CA 0.611 58.827 58.200 0.026 0.000 0.949 116 S CB -0.312 62.900 63.200 0.020 0.000 0.774 116 S HN 0.519 nan 8.310 nan 0.000 0.510 117 R N 0.099 120.612 120.500 0.022 0.000 2.265 117 R HA 0.391 4.732 4.340 0.001 0.000 0.194 117 R C -0.612 175.703 176.300 0.025 0.000 0.931 117 R CA 0.224 56.335 56.100 0.019 0.000 1.032 117 R CB 0.663 30.973 30.300 0.016 0.000 0.980 117 R HN 0.278 nan 8.270 nan 0.000 0.497 118 V N 0.742 120.677 119.914 0.035 0.000 2.419 118 V HA 0.716 4.836 4.120 0.001 0.000 0.287 118 V C -0.849 175.283 176.094 0.064 0.000 1.017 118 V CA -0.812 61.517 62.300 0.049 0.000 0.844 118 V CB 1.370 33.221 31.823 0.046 0.000 1.011 118 V HN 0.184 nan 8.190 nan 0.000 0.429 119 A N 3.511 126.385 122.820 0.090 0.000 2.527 119 A HA 0.969 5.289 4.320 0.001 0.000 0.293 119 A C -0.095 177.584 177.584 0.158 0.000 1.117 119 A CA -0.376 51.726 52.037 0.109 0.000 0.723 119 A CB 2.070 21.135 19.000 0.108 0.000 1.313 119 A HN 0.938 nan 8.150 nan 0.000 0.411 120 S N -0.056 115.722 115.700 0.130 0.000 2.672 120 S HA 0.715 5.185 4.470 0.001 0.000 0.276 120 S C -0.283 174.376 174.600 0.099 0.000 1.207 120 S CA -0.362 57.915 58.200 0.129 0.000 1.002 120 S CB 1.063 64.318 63.200 0.091 0.000 0.998 120 S HN 1.218 nan 8.310 nan 0.000 0.542 121 I N 1.014 121.599 120.570 0.025 0.000 2.493 121 I HA 0.489 4.659 4.170 0.001 0.000 0.298 121 I C -0.147 175.919 176.117 -0.085 0.000 0.998 121 I CA -0.251 60.964 61.300 -0.142 0.000 1.137 121 I CB 1.937 39.633 38.000 -0.506 0.000 1.310 121 I HN 0.788 nan 8.210 nan 0.000 0.445 122 S N 6.436 122.085 115.700 -0.085 0.000 2.580 122 S HA 0.495 4.966 4.470 0.001 0.000 0.274 122 S C -0.180 174.393 174.600 -0.045 0.000 1.329 122 S CA -0.538 57.634 58.200 -0.046 0.000 1.036 122 S CB 0.439 63.617 63.200 -0.036 0.000 0.919 122 S HN 0.467 nan 8.310 nan 0.000 0.515 123 L N 4.373 125.585 121.223 -0.018 0.000 2.395 123 L HA 0.380 4.720 4.340 0.001 0.000 0.269 123 L C -1.721 175.148 176.870 -0.002 0.000 1.133 123 L CA -1.949 52.892 54.840 0.001 0.000 0.812 123 L CB 0.407 42.476 42.059 0.016 0.000 1.125 123 L HN 0.403 nan 8.230 nan 0.000 0.452 124 P HA 0.112 nan 4.420 nan 0.000 0.272 124 P C -0.634 176.668 177.300 0.003 0.000 1.223 124 P CA -0.298 62.800 63.100 -0.002 0.000 0.784 124 P CB 0.994 32.694 31.700 0.001 0.000 0.923 128 c N 2.117 120.694 118.600 -0.040 0.000 2.657 128 c HA 0.807 5.377 4.570 0.001 0.000 0.404 128 c C 1.522 175.555 174.090 -0.096 0.000 1.291 128 c CA 0.266 56.556 56.329 -0.064 0.000 2.218 128 c CB -0.172 42.303 42.510 -0.057 0.000 2.687 128 c HN 1.133 nan 8.230 nan 0.000 0.634 129 A N 2.419 125.146 122.820 -0.156 0.000 2.286 129 A HA 0.634 4.954 4.320 0.001 0.000 0.286 129 A C 0.431 177.911 177.584 -0.174 0.000 1.097 129 A CA -0.129 51.804 52.037 -0.174 0.000 0.821 129 A CB 0.300 19.154 19.000 -0.243 0.000 1.076 129 A HN 1.085 nan 8.150 nan 0.000 0.490 133 G N 0.398 109.156 108.800 -0.069 0.000 2.217 133 G HA2 -0.107 3.853 3.960 0.001 0.000 0.246 133 G HA3 -0.107 3.853 3.960 0.001 0.000 0.246 133 G C 0.524 175.384 174.900 -0.066 0.000 0.990 133 G CA 0.706 45.769 45.100 -0.062 0.000 0.627 133 G HN 1.747 nan 8.290 nan 0.000 0.522 134 T N 3.095 117.599 114.554 -0.084 0.000 2.888 134 T HA 0.429 4.779 4.350 0.001 0.000 0.301 134 T C 0.313 174.968 174.700 -0.075 0.000 1.001 134 T CA 0.156 62.208 62.100 -0.081 0.000 1.147 134 T CB 1.215 70.018 68.868 -0.109 0.000 0.931 134 T HN 0.269 nan 8.240 nan 0.000 0.541 135 Q N 1.811 121.582 119.800 -0.048 0.000 2.286 135 Q HA 0.379 4.719 4.340 0.001 0.000 0.257 135 Q C -0.441 175.544 176.000 -0.026 0.000 0.941 135 Q CA -0.110 55.676 55.803 -0.028 0.000 0.912 135 Q CB 1.074 29.811 28.738 -0.001 0.000 1.192 135 Q HN 0.731 nan 8.270 nan 0.000 0.410 136 c N 1.903 120.492 118.600 -0.019 0.000 2.971 136 c HA 0.627 5.198 4.570 0.001 0.000 0.310 136 c C -0.554 173.547 174.090 0.017 0.000 1.285 136 c CA -0.908 55.412 56.329 -0.016 0.000 1.593 136 c CB 1.549 44.029 42.510 -0.051 0.000 2.076 136 c HN 0.758 nan 8.230 nan 0.000 0.472 137 L N 2.268 123.508 121.223 0.029 0.000 2.313 137 L HA 0.738 5.078 4.340 0.001 0.000 0.283 137 L C -0.828 176.058 176.870 0.027 0.000 1.013 137 L CA -0.053 54.816 54.840 0.049 0.000 0.816 137 L CB 0.456 42.566 42.059 0.085 0.000 1.236 137 L HN 0.585 nan 8.230 nan 0.000 0.419 138 I N 4.169 124.738 120.570 -0.001 0.000 2.474 138 I HA 0.642 4.813 4.170 0.001 0.000 0.294 138 I C -0.341 175.743 176.117 -0.055 0.000 1.005 138 I CA -0.376 60.918 61.300 -0.010 0.000 1.113 138 I CB 2.033 40.031 38.000 -0.003 0.000 1.289 138 I HN 0.749 nan 8.210 nan 0.000 0.436 139 S N 3.224 118.886 115.700 -0.063 0.000 2.588 139 S HA 1.006 5.476 4.470 0.001 0.000 0.275 139 S C -0.562 173.917 174.600 -0.201 0.000 1.130 139 S CA -0.714 57.375 58.200 -0.185 0.000 0.855 139 S CB 2.513 65.564 63.200 -0.248 0.000 1.116 139 S HN 1.132 nan 8.310 nan 0.000 0.472 140 G N -0.270 108.314 108.800 -0.359 0.000 2.316 140 G HA2 0.392 4.353 3.960 0.001 0.000 0.296 140 G HA3 0.392 4.353 3.960 0.001 0.000 0.296 140 G C -1.466 173.188 174.900 -0.411 0.000 1.399 140 G CA -0.794 44.110 45.100 -0.326 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.565 141 W N 1.275 122.526 121.300 -0.082 0.000 3.067 141 W HA 0.404 5.064 4.660 0.001 0.000 0.417 141 W C 1.046 177.620 176.519 0.092 0.000 1.029 141 W CA -0.174 57.088 57.345 -0.138 0.000 1.992 141 W CB 0.838 29.971 29.460 -0.546 0.000 1.122 141 W HN 0.809 nan 8.180 nan 0.000 0.681 142 G N 1.097 110.092 108.800 0.324 0.000 2.653 142 G HA2 -0.077 3.884 3.960 0.001 0.000 0.265 142 G HA3 -0.077 3.884 3.960 0.001 0.000 0.265 142 G C 0.232 175.325 174.900 0.322 0.000 1.237 142 G CA -0.425 44.923 45.100 0.414 0.000 0.946 142 G HN -0.058 nan 8.290 nan 0.000 0.522 143 N N -0.772 118.053 118.700 0.207 0.000 2.353 143 N HA -0.045 4.695 4.740 0.001 0.000 0.248 143 N C 1.433 176.904 175.510 -0.066 0.000 1.240 143 N CA 0.956 53.891 53.050 -0.192 0.000 0.862 143 N CB 0.908 39.252 38.487 -0.239 0.000 1.086 143 N HN 0.516 nan 8.380 nan 0.000 0.453 144 T N -1.007 113.486 114.554 -0.102 0.000 3.054 144 T HA 0.250 4.601 4.350 0.001 0.000 0.255 144 T C 0.092 174.763 174.700 -0.048 0.000 1.035 144 T CA -0.046 62.026 62.100 -0.047 0.000 0.941 144 T CB 0.355 69.205 68.868 -0.030 0.000 1.026 144 T HN 0.226 nan 8.240 nan 0.000 0.533 145 K N 0.873 121.231 120.400 -0.070 0.000 2.318 145 K HA 0.631 4.951 4.320 0.001 0.000 0.249 145 K C 0.344 176.924 176.600 -0.033 0.000 0.942 145 K CA -0.659 55.599 56.287 -0.048 0.000 0.808 145 K CB 2.117 34.583 32.500 -0.057 0.000 1.189 145 K HN -0.043 nan 8.250 nan 0.000 0.428 146 S N 0.262 115.953 115.700 -0.015 0.000 2.404 146 S HA -0.059 4.411 4.470 0.001 0.000 0.223 146 S C 1.020 175.620 174.600 -0.001 0.000 1.040 146 S CA 0.550 58.749 58.200 -0.000 0.000 0.957 146 S CB 0.196 63.400 63.200 0.007 0.000 0.826 146 S HN 0.584 nan 8.310 nan 0.000 0.491 147 S N 0.909 116.606 115.700 -0.006 0.000 2.497 147 S HA 0.635 5.105 4.470 0.001 0.000 0.193 147 S C -0.016 174.578 174.600 -0.011 0.000 1.360 147 S CA -0.026 58.172 58.200 -0.004 0.000 1.204 147 S CB -0.531 62.669 63.200 -0.001 0.000 1.171 147 S HN 0.619 nan 8.310 nan 0.000 0.502 148 G N 0.550 109.339 108.800 -0.019 0.000 2.343 148 G HA2 0.304 4.265 3.960 0.001 0.000 0.289 148 G HA3 0.304 4.265 3.960 0.001 0.000 0.289 148 G C -1.376 173.488 174.900 -0.059 0.000 1.295 148 G CA -0.582 44.501 45.100 -0.029 0.000 0.869 148 G HN 0.273 nan 8.290 nan 0.000 0.522 149 T N 0.927 115.436 114.554 -0.075 0.000 2.949 149 T HA 0.685 5.036 4.350 0.001 0.000 0.300 149 T C -0.480 174.112 174.700 -0.180 0.000 0.988 149 T CA 0.109 62.115 62.100 -0.156 0.000 0.993 149 T CB 1.088 69.908 68.868 -0.079 0.000 0.984 149 T HN 1.637 nan 8.240 nan 0.000 0.442 150 S N 2.603 118.121 115.700 -0.304 0.000 2.706 150 S HA 0.546 5.016 4.470 0.001 0.000 0.270 150 S C -1.337 173.108 174.600 -0.258 0.000 1.163 150 S CA -0.896 57.191 58.200 -0.188 0.000 1.042 150 S CB 0.370 63.522 63.200 -0.079 0.000 1.079 150 S HN 0.479 nan 8.310 nan 0.000 0.474 151 Y N 3.824 124.167 120.300 0.070 0.000 2.313 151 Y HA 0.547 5.098 4.550 0.001 0.000 0.332 151 Y C -1.515 174.436 175.900 0.085 0.000 1.071 151 Y CA -1.624 56.531 58.100 0.092 0.000 1.169 151 Y CB 0.801 39.329 38.460 0.114 0.000 1.192 151 Y HN 0.525 nan 8.280 nan 0.000 0.487 152 P HA 0.118 nan 4.420 nan 0.000 0.276 152 P C -0.439 176.990 177.300 0.215 0.000 1.252 152 P CA -0.230 62.976 63.100 0.177 0.000 0.802 152 P CB 1.765 33.546 31.700 0.136 0.000 1.035 153 D N -0.538 119.962 120.400 0.166 0.000 2.259 153 D HA 0.016 4.656 4.640 0.001 0.000 0.216 153 D C 0.876 177.319 176.300 0.238 0.000 0.961 153 D CA 0.937 55.025 54.000 0.147 0.000 0.878 153 D CB 0.233 41.089 40.800 0.093 0.000 1.009 153 D HN 0.279 nan 8.370 nan 0.000 0.490 154 V N -0.295 119.754 119.914 0.224 0.000 2.966 154 V HA 0.415 4.535 4.120 0.001 0.000 0.317 154 V C 0.071 176.239 176.094 0.124 0.000 1.070 154 V CA -1.211 61.234 62.300 0.241 0.000 1.008 154 V CB 1.678 33.567 31.823 0.110 0.000 1.070 154 V HN -0.117 nan 8.190 nan 0.000 0.457 155 L N 2.990 124.171 121.223 -0.071 0.000 2.455 155 L HA 0.395 4.736 4.340 0.001 0.000 0.272 155 L C 0.206 176.821 176.870 -0.424 0.000 1.174 155 L CA 0.617 55.055 54.840 -0.671 0.000 0.869 155 L CB -0.125 41.516 42.059 -0.697 0.000 1.130 155 L HN 0.733 nan 8.230 nan 0.000 0.474 156 K N 4.063 124.185 120.400 -0.463 0.000 2.156 156 K HA 0.516 4.836 4.320 0.001 0.000 0.254 156 K C -0.994 175.349 176.600 -0.428 0.000 0.950 156 K CA -0.415 55.662 56.287 -0.350 0.000 0.849 156 K CB 1.651 34.013 32.500 -0.230 0.000 1.100 156 K HN 0.609 nan 8.250 nan 0.000 0.434 157 c N 1.705 119.947 118.600 -0.597 0.000 2.707 157 c HA 0.700 5.270 4.570 0.001 0.000 0.313 157 c C -0.970 172.716 174.090 -0.674 0.000 1.209 157 c CA -0.809 55.107 56.329 -0.688 0.000 1.635 157 c CB 1.314 43.271 42.510 -0.921 0.000 2.206 157 c HN 0.745 nan 8.230 nan 0.000 0.485 158 L N 2.486 123.533 121.223 -0.294 0.000 2.543 158 L HA 0.496 4.836 4.340 0.001 0.000 0.265 158 L C -1.059 175.865 176.870 0.089 0.000 0.945 158 L CA -0.196 54.617 54.840 -0.044 0.000 0.869 158 L CB 1.157 43.220 42.059 0.006 0.000 1.294 158 L HN 0.639 nan 8.230 nan 0.000 0.405 159 K N 4.109 124.634 120.400 0.208 0.000 2.227 159 K HA 0.867 5.187 4.320 0.001 0.000 0.280 159 K C -0.853 175.891 176.600 0.239 0.000 1.041 159 K CA -0.320 56.082 56.287 0.191 0.000 0.905 159 K CB 1.588 34.208 32.500 0.199 0.000 1.068 159 K HN 0.714 nan 8.250 nan 0.000 0.470 160 A N 4.366 127.267 122.820 0.136 0.000 2.520 160 A HA 0.587 4.907 4.320 0.001 0.000 0.298 160 A C -2.777 174.763 177.584 -0.073 0.000 1.051 160 A CA -1.548 50.523 52.037 0.056 0.000 0.690 160 A CB 1.496 20.550 19.000 0.090 0.000 1.281 160 A HN 0.460 nan 8.150 nan 0.000 0.402 161 P HA 0.486 nan 4.420 nan 0.000 0.284 161 P C -0.645 176.589 177.300 -0.110 0.000 1.258 161 P CA -0.313 62.702 63.100 -0.141 0.000 0.824 161 P CB 1.052 32.651 31.700 -0.167 0.000 1.038 162 I N 2.331 122.849 120.570 -0.087 0.000 2.441 162 I HA 0.138 4.308 4.170 0.001 0.000 0.287 162 I C 0.933 177.031 176.117 -0.031 0.000 1.049 162 I CA -0.469 60.803 61.300 -0.047 0.000 1.381 162 I CB 0.265 38.147 38.000 -0.196 0.000 1.409 162 I HN 0.130 nan 8.210 nan 0.000 0.523 163 L N 5.062 126.305 121.223 0.034 0.000 2.439 163 L HA 0.314 4.655 4.340 0.001 0.000 0.259 163 L C 0.771 177.658 176.870 0.028 0.000 1.129 163 L CA -0.622 54.229 54.840 0.018 0.000 0.803 163 L CB 1.041 43.123 42.059 0.038 0.000 1.161 163 L HN 0.664 nan 8.230 nan 0.000 0.462 164 S N -1.126 114.583 115.700 0.015 0.000 2.579 164 S HA 0.023 4.493 4.470 0.001 0.000 0.275 164 S C 0.355 174.980 174.600 0.042 0.000 1.345 164 S CA -0.596 57.614 58.200 0.017 0.000 1.031 164 S CB 1.019 64.224 63.200 0.008 0.000 0.892 164 S HN 0.609 nan 8.310 nan 0.000 0.529 165 D N 1.228 121.653 120.400 0.043 0.000 2.218 165 D HA -0.066 4.575 4.640 0.001 0.000 0.204 165 D C 2.003 178.336 176.300 0.055 0.000 0.976 165 D CA 1.440 55.477 54.000 0.061 0.000 0.853 165 D CB -0.188 40.644 40.800 0.053 0.000 0.939 165 D HN 0.559 nan 8.370 nan 0.000 0.481 166 S N -0.748 114.975 115.700 0.038 0.000 2.356 166 S HA -0.147 4.323 4.470 0.001 0.000 0.223 166 S C 2.035 176.654 174.600 0.033 0.000 1.032 166 S CA 1.581 59.800 58.200 0.031 0.000 1.005 166 S CB -0.210 63.002 63.200 0.020 0.000 0.867 166 S HN 0.118 nan 8.310 nan 0.000 0.449 167 S N 0.019 115.737 115.700 0.030 0.000 2.406 167 S HA -0.091 4.379 4.470 0.001 0.000 0.228 167 S C 2.094 176.717 174.600 0.038 0.000 1.020 167 S CA 0.928 59.142 58.200 0.023 0.000 0.965 167 S CB -0.771 62.439 63.200 0.015 0.000 0.798 167 S HN 0.760 nan 8.310 nan 0.000 0.488 168 c N 2.353 120.995 118.600 0.071 0.000 2.436 168 c HA -0.026 4.544 4.570 0.001 0.000 0.277 168 c C 2.458 176.636 174.090 0.146 0.000 1.241 168 c CA 0.961 57.363 56.329 0.120 0.000 1.721 168 c CB -1.022 41.566 42.510 0.130 0.000 2.043 168 c HN 0.527 nan 8.230 nan 0.000 0.472 169 K N 0.443 120.910 120.400 0.112 0.000 2.211 169 K HA -0.064 4.256 4.320 0.001 0.000 0.203 169 K C 2.190 178.837 176.600 0.079 0.000 1.050 169 K CA 1.523 57.878 56.287 0.114 0.000 0.945 169 K CB -0.162 32.390 32.500 0.086 0.000 0.732 169 K HN 0.443 nan 8.250 nan 0.000 0.451 170 S N 0.863 116.588 115.700 0.042 0.000 2.387 170 S HA -0.076 4.394 4.470 0.001 0.000 0.226 170 S C 2.065 176.643 174.600 -0.036 0.000 1.026 170 S CA 1.053 59.258 58.200 0.008 0.000 0.972 170 S CB -0.031 63.167 63.200 -0.002 0.000 0.814 170 S HN 0.417 nan 8.310 nan 0.000 0.477 171 A N 0.090 122.863 122.820 -0.077 0.000 1.929 171 A HA 0.078 4.399 4.320 0.001 0.000 0.216 171 A C 0.394 177.704 177.584 -0.458 0.000 1.176 171 A CA 0.901 52.764 52.037 -0.290 0.000 0.628 171 A CB -0.271 18.511 19.000 -0.364 0.000 0.816 171 A HN 0.533 nan 8.150 nan 0.000 0.444 172 Y N 0.327 120.657 120.300 0.051 0.000 2.511 172 Y HA 0.283 4.834 4.550 0.002 0.000 0.356 172 Y C -2.510 173.448 175.900 0.096 0.000 1.002 172 Y CA -3.175 54.986 58.100 0.101 0.000 1.127 172 Y CB 0.452 39.011 38.460 0.165 0.000 1.137 172 Y HN 0.161 nan 8.280 nan 0.000 0.652 173 P HA 0.001 nan 4.420 nan 0.000 0.261 173 P C 1.013 178.384 177.300 0.118 0.000 1.183 173 P CA 1.521 64.689 63.100 0.112 0.000 0.761 173 P CB 1.121 32.859 31.700 0.064 0.000 0.785 174 G N 3.412 112.271 108.800 0.099 0.000 2.166 174 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 174 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 174 G C 0.649 175.598 174.900 0.081 0.000 0.986 174 G CA 0.373 45.518 45.100 0.075 0.000 0.683 174 G HN 0.616 nan 8.290 nan 0.000 0.527 175 Q N -1.016 118.870 119.800 0.142 0.000 2.185 175 Q HA 0.331 4.671 4.340 0.001 0.000 0.234 175 Q C 0.464 176.587 176.000 0.205 0.000 0.819 175 Q CA -0.228 55.660 55.803 0.141 0.000 0.961 175 Q CB 1.107 29.970 28.738 0.208 0.000 1.140 175 Q HN 0.493 nan 8.270 nan 0.000 0.492 176 I N 2.722 123.411 120.570 0.197 0.000 2.304 176 I HA 0.159 4.329 4.170 0.001 0.000 0.291 176 I C 0.862 177.053 176.117 0.122 0.000 1.018 176 I CA 0.049 61.459 61.300 0.182 0.000 1.260 176 I CB 0.731 38.829 38.000 0.163 0.000 1.390 176 I HN 0.041 nan 8.210 nan 0.000 0.475 177 T N 1.500 116.123 114.554 0.115 0.000 2.897 177 T HA 0.237 4.588 4.350 0.001 0.000 0.278 177 T C 1.259 176.008 174.700 0.081 0.000 0.981 177 T CA -0.234 61.913 62.100 0.077 0.000 0.973 177 T CB 1.205 70.108 68.868 0.058 0.000 1.092 177 T HN 0.571 nan 8.240 nan 0.000 0.543 178 S N 0.107 115.840 115.700 0.054 0.000 2.547 178 S HA -0.058 4.413 4.470 0.001 0.000 0.235 178 S C 0.985 175.622 174.600 0.063 0.000 0.980 178 S CA 0.173 58.402 58.200 0.049 0.000 0.941 178 S CB -0.643 62.567 63.200 0.015 0.000 0.763 178 S HN 0.702 nan 8.310 nan 0.000 0.532 179 N N 0.956 119.704 118.700 0.081 0.000 2.251 179 N HA 0.376 5.117 4.740 0.001 0.000 0.217 179 N C -0.413 175.215 175.510 0.196 0.000 1.124 179 N CA 0.244 53.372 53.050 0.131 0.000 0.843 179 N CB 0.255 38.834 38.487 0.153 0.000 1.024 179 N HN 0.538 nan 8.380 nan 0.000 0.501 180 M N 0.174 119.877 119.600 0.172 0.000 2.593 180 M HA 0.504 4.984 4.480 0.001 0.000 0.290 180 M C -1.321 175.100 176.300 0.203 0.000 1.244 180 M CA -1.047 54.329 55.300 0.128 0.000 0.857 180 M CB 2.614 35.272 32.600 0.097 0.000 1.738 180 M HN -0.044 nan 8.290 nan 0.000 0.461 181 F N -1.192 118.805 119.950 0.077 0.000 2.654 181 F HA 0.815 5.342 4.527 0.000 0.000 0.308 181 F C -1.645 174.206 175.800 0.085 0.000 1.108 181 F CA -1.309 56.732 58.000 0.069 0.000 0.957 181 F CB 0.734 39.774 39.000 0.067 0.000 1.309 181 F HN 0.531 nan 8.300 nan 0.000 0.446 182 c N 2.190 120.971 118.600 0.301 0.000 2.366 182 c HA 0.946 5.517 4.570 0.001 0.000 0.345 182 c C 0.069 174.381 174.090 0.370 0.000 1.209 182 c CA -0.047 56.406 56.329 0.206 0.000 2.050 182 c CB 0.630 43.222 42.510 0.137 0.000 2.359 182 c HN 1.086 nan 8.230 nan 0.000 0.527 183 A N 2.135 125.156 122.820 0.335 0.000 2.530 183 A HA 0.630 4.950 4.320 0.001 0.000 0.279 183 A C -1.508 176.168 177.584 0.153 0.000 1.109 183 A CA -0.383 51.780 52.037 0.211 0.000 0.763 183 A CB 0.264 19.334 19.000 0.116 0.000 1.257 183 A HN 0.760 nan 8.150 nan 0.000 0.424 184 Y N 2.847 123.184 120.300 0.061 0.000 2.350 184 Y HA 0.317 4.867 4.550 -0.000 0.000 0.340 184 Y C 1.333 177.252 175.900 0.032 0.000 1.006 184 Y CA -0.584 57.542 58.100 0.042 0.000 1.166 184 Y CB 1.027 39.509 38.460 0.037 0.000 1.168 184 Y HN 0.640 nan 8.280 nan 0.000 0.502 185 L N 2.176 123.469 121.223 0.117 0.000 2.275 185 L HA -0.152 4.189 4.340 0.001 0.000 0.215 185 L C 2.131 179.046 176.870 0.075 0.000 1.119 185 L CA 1.025 55.907 54.840 0.070 0.000 0.790 185 L CB -0.139 41.939 42.059 0.032 0.000 0.919 185 L HN 0.712 nan 8.230 nan 0.000 0.443 186 E N 1.186 121.451 120.200 0.108 0.000 2.511 186 E HA 0.015 4.365 4.350 0.001 0.000 0.196 186 E C 0.806 177.444 176.600 0.064 0.000 1.066 186 E CA 0.722 57.166 56.400 0.075 0.000 0.871 186 E CB -0.171 29.573 29.700 0.073 0.000 0.863 186 E HN 0.281 nan 8.360 nan 0.000 0.520 187 G N 2.158 111.012 108.800 0.091 0.000 3.450 187 G HA2 -0.255 3.706 3.960 0.001 0.000 0.668 187 G HA3 -0.255 3.706 3.960 0.001 0.000 0.668 187 G C -0.670 174.249 174.900 0.032 0.000 0.941 187 G CA 0.008 45.148 45.100 0.066 0.000 0.766 187 G HN 0.253 nan 8.290 nan 0.000 0.451 188 K N 0.549 120.931 120.400 -0.030 0.000 7.156 188 K HA -0.035 4.285 4.320 0.001 0.000 0.723 188 K C -0.400 176.274 176.600 0.123 0.000 2.501 188 K CA 1.458 57.730 56.287 -0.026 0.000 1.807 188 K CB -0.183 32.160 32.500 -0.262 0.000 1.947 188 K HN 1.155 nan 8.250 nan 0.000 0.300 189 D N -0.034 120.433 120.400 0.111 0.000 2.755 189 D HA 0.259 4.899 4.640 0.001 0.000 0.277 189 D C -1.004 175.368 176.300 0.120 0.000 1.261 189 D CA 0.205 54.294 54.000 0.148 0.000 0.759 189 D CB 1.216 42.087 40.800 0.118 0.000 1.279 189 D HN 0.360 nan 8.370 nan 0.000 0.420 190 S N -0.369 115.420 115.700 0.149 0.000 2.681 190 S HA 0.787 5.257 4.470 0.001 0.000 0.270 190 S C 0.109 174.765 174.600 0.093 0.000 1.209 190 S CA -0.444 57.835 58.200 0.131 0.000 0.988 190 S CB 1.493 64.813 63.200 0.200 0.000 1.006 190 S HN 0.756 nan 8.310 nan 0.000 0.558 191 c N -0.394 118.269 118.600 0.104 0.000 3.276 191 c HA 0.440 5.011 4.570 0.001 0.000 0.370 191 c C -1.300 172.884 174.090 0.157 0.000 1.624 191 c CA -0.590 55.802 56.329 0.104 0.000 1.179 191 c CB 0.811 43.368 42.510 0.080 0.000 1.909 191 c HN 0.950 nan 8.230 nan 0.000 0.434 192 Q N 0.753 120.657 119.800 0.174 0.000 2.283 192 Q HA 0.338 4.679 4.340 0.001 0.000 0.301 192 Q C 1.065 177.272 176.000 0.345 0.000 1.063 192 Q CA 1.597 57.546 55.803 0.244 0.000 0.952 192 Q CB -0.043 28.845 28.738 0.250 0.000 1.166 192 Q HN 1.619 nan 8.270 nan 0.000 0.381 193 G N 3.217 112.209 108.800 0.320 0.000 2.258 193 G HA2 -0.234 3.726 3.960 0.001 0.000 0.233 193 G HA3 -0.234 3.726 3.960 0.001 0.000 0.233 193 G C 0.500 175.618 174.900 0.363 0.000 1.006 193 G CA 0.207 45.520 45.100 0.355 0.000 0.620 193 G HN 0.580 nan 8.290 nan 0.000 0.511 194 D N 1.112 121.681 120.400 0.282 0.000 2.333 194 D HA 0.190 4.831 4.640 0.001 0.000 0.208 194 D C 1.432 177.845 176.300 0.188 0.000 0.984 194 D CA 0.789 54.926 54.000 0.227 0.000 0.873 194 D CB 0.011 40.914 40.800 0.172 0.000 0.935 194 D HN 0.378 nan 8.370 nan 0.000 0.521 195 S N -0.397 115.414 115.700 0.186 0.000 2.599 195 S HA 0.239 4.709 4.470 0.001 0.000 0.303 195 S C 1.581 176.213 174.600 0.054 0.000 1.267 195 S CA 0.905 59.199 58.200 0.157 0.000 1.055 195 S CB 0.723 64.069 63.200 0.244 0.000 0.790 195 S HN 0.487 nan 8.310 nan 0.000 0.500 196 G N 2.136 110.961 108.800 0.042 0.000 2.225 196 G HA2 -0.198 3.762 3.960 0.001 0.000 0.254 196 G HA3 -0.198 3.762 3.960 0.001 0.000 0.254 196 G C 0.440 175.383 174.900 0.073 0.000 0.988 196 G CA 0.013 45.120 45.100 0.011 0.000 0.625 196 G HN 1.153 nan 8.290 nan 0.000 0.527 197 G N 0.916 109.783 108.800 0.112 0.000 2.634 197 G HA2 0.578 4.539 3.960 0.001 0.000 0.255 197 G HA3 0.578 4.539 3.960 0.001 0.000 0.255 197 G C -1.715 173.271 174.900 0.143 0.000 1.205 197 G CA -0.172 45.007 45.100 0.131 0.000 0.884 197 G HN 0.375 nan 8.290 nan 0.000 0.549 198 P HA 0.286 nan 4.420 nan 0.000 0.278 198 P C -0.836 176.528 177.300 0.106 0.000 1.238 198 P CA -0.318 62.873 63.100 0.152 0.000 0.794 198 P CB 1.821 33.676 31.700 0.259 0.000 0.955 199 V N 3.691 123.644 119.914 0.066 0.000 2.357 199 V HA 0.175 4.295 4.120 0.001 0.000 0.281 199 V C 0.178 176.279 176.094 0.011 0.000 1.015 199 V CA -0.629 61.671 62.300 -0.000 0.000 0.827 199 V CB 1.772 33.557 31.823 -0.063 0.000 1.018 199 V HN 0.281 nan 8.190 nan 0.000 0.432 200 V N 4.047 123.963 119.914 0.004 0.000 2.398 200 V HA 0.479 4.600 4.120 0.001 0.000 0.286 200 V C -0.175 175.902 176.094 -0.028 0.000 1.026 200 V CA -0.314 61.963 62.300 -0.039 0.000 0.868 200 V CB 1.672 33.450 31.823 -0.075 0.000 0.982 200 V HN 0.954 nan 8.190 nan 0.000 0.443 201 c N 2.750 121.321 118.600 -0.049 0.000 2.364 201 c HA 0.537 5.107 4.570 0.001 0.000 0.324 201 c C 0.874 174.937 174.090 -0.046 0.000 1.234 201 c CA -0.823 55.476 56.329 -0.049 0.000 1.417 201 c CB 0.480 42.941 42.510 -0.080 0.000 2.101 201 c HN 1.009 nan 8.230 nan 0.000 0.466 202 S N 1.446 117.128 115.700 -0.029 0.000 3.614 202 S HA -0.118 4.353 4.470 0.001 0.000 0.360 202 S C 1.243 175.827 174.600 -0.028 0.000 1.023 202 S CA 1.585 59.770 58.200 -0.024 0.000 1.114 202 S CB -1.457 61.725 63.200 -0.031 0.000 0.907 202 S HN 2.421 nan 8.310 nan 0.000 0.470 203 G N -0.728 108.055 108.800 -0.028 0.000 2.155 203 G HA2 -0.341 3.619 3.960 0.001 0.000 0.257 203 G HA3 -0.341 3.619 3.960 0.001 0.000 0.257 203 G C 0.054 174.907 174.900 -0.079 0.000 0.983 203 G CA 1.029 46.103 45.100 -0.043 0.000 0.676 203 G HN 0.578 nan 8.290 nan 0.000 0.528 210 Q N 2.321 122.141 119.800 0.033 0.000 2.392 210 Q HA 0.515 4.856 4.340 0.001 0.000 0.219 210 Q C 0.605 176.768 176.000 0.271 0.000 0.895 210 Q CA 0.841 56.688 55.803 0.074 0.000 0.929 210 Q CB 1.772 30.475 28.738 -0.057 0.000 1.077 210 Q HN 0.770 nan 8.270 nan 0.000 0.532 211 G N 0.093 109.062 108.800 0.282 0.000 2.695 211 G HA2 0.677 4.638 3.960 0.001 0.000 0.290 211 G HA3 0.677 4.638 3.960 0.001 0.000 0.290 211 G C -1.368 173.653 174.900 0.200 0.000 1.410 211 G CA -0.575 44.738 45.100 0.354 0.000 0.844 211 G HN 0.014 nan 8.290 nan 0.000 0.478 212 I N 0.665 121.352 120.570 0.194 0.000 2.498 212 I HA 0.258 4.428 4.170 0.001 0.000 0.290 212 I C -0.025 176.239 176.117 0.246 0.000 1.032 212 I CA -1.083 60.322 61.300 0.176 0.000 1.073 212 I CB 2.368 40.433 38.000 0.110 0.000 1.251 212 I HN 0.138 nan 8.210 nan 0.000 0.426 213 V N 5.104 125.183 119.914 0.276 0.000 2.509 213 V HA -0.034 4.087 4.120 0.001 0.000 0.297 213 V C 0.839 176.992 176.094 0.098 0.000 1.014 213 V CA 0.809 63.240 62.300 0.219 0.000 1.127 213 V CB 0.775 32.728 31.823 0.217 0.000 0.925 213 V HN 0.978 nan 8.190 nan 0.000 0.480 214 S N 5.014 120.670 115.700 -0.074 0.000 3.142 214 S HA 0.350 4.821 4.470 0.001 0.000 0.223 214 S C 0.013 174.708 174.600 0.159 0.000 0.939 214 S CA 0.045 58.330 58.200 0.143 0.000 0.826 214 S CB 0.516 63.803 63.200 0.145 0.000 0.823 214 S HN 0.875 nan 8.310 nan 0.000 0.612 215 W N -0.018 121.115 121.300 -0.279 0.000 2.940 215 W HA 0.661 5.321 4.660 0.000 0.000 0.394 215 W C -0.427 175.911 176.519 -0.301 0.000 1.155 215 W CA -0.445 56.742 57.345 -0.264 0.000 1.165 215 W CB 0.295 29.593 29.460 -0.270 0.000 1.492 215 W HN 0.622 nan 8.180 nan 0.000 0.593 216 G N 0.145 108.948 108.800 0.004 0.000 2.338 216 G HA2 0.403 4.364 3.960 0.001 0.000 0.295 216 G HA3 0.403 4.364 3.960 0.001 0.000 0.295 216 G C -1.953 173.061 174.900 0.189 0.000 1.461 216 G CA -0.189 44.824 45.100 -0.146 0.000 0.817 216 G HN 0.672 nan 8.290 nan 0.000 0.556 220 c N 0.901 119.537 118.600 0.059 0.000 3.370 220 c HA 0.797 5.368 4.570 0.001 0.000 0.190 220 c C -0.489 173.631 174.090 0.049 0.000 1.647 220 c CA -0.618 55.744 56.329 0.055 0.000 1.277 220 c CB -0.758 41.780 42.510 0.048 0.000 2.037 220 c HN 0.606 nan 8.230 nan 0.000 0.537 221 Q N 0.475 120.304 119.800 0.049 0.000 2.896 221 Q HA 0.127 4.467 4.340 0.001 0.000 0.241 221 Q C -1.065 174.954 176.000 0.031 0.000 0.999 221 Q CA -0.359 55.466 55.803 0.036 0.000 0.912 221 Q CB 0.971 29.730 28.738 0.036 0.000 2.012 221 Q HN 0.625 nan 8.270 nan 0.000 0.489 222 K N 1.910 122.322 120.400 0.021 0.000 2.489 222 K HA 0.034 4.355 4.320 0.001 0.000 0.278 222 K C 0.179 176.774 176.600 -0.008 0.000 1.000 222 K CA 0.515 56.811 56.287 0.015 0.000 1.012 222 K CB 0.254 32.760 32.500 0.010 0.000 0.903 222 K HN 0.611 nan 8.250 nan 0.000 0.485 223 N N 1.989 120.682 118.700 -0.013 0.000 2.753 223 N HA -0.161 4.579 4.740 0.001 0.000 0.251 223 N C -1.231 174.202 175.510 -0.128 0.000 1.097 223 N CA 1.042 54.057 53.050 -0.057 0.000 0.786 223 N CB -0.452 37.996 38.487 -0.065 0.000 1.137 223 N HN 0.560 nan 8.380 nan 0.000 0.566 224 K N 0.124 120.479 120.400 -0.075 0.000 2.753 224 K HA 0.310 4.630 4.320 0.001 0.000 0.185 224 K C -2.306 174.337 176.600 0.072 0.000 1.071 224 K CA -1.115 55.117 56.287 -0.091 0.000 0.999 224 K CB 2.153 34.646 32.500 -0.012 0.000 1.244 224 K HN 0.130 nan 8.250 nan 0.000 0.594 225 P HA 0.082 nan 4.420 nan 0.000 0.274 225 P C 0.384 177.730 177.300 0.076 0.000 1.256 225 P CA -0.194 62.977 63.100 0.118 0.000 0.795 225 P CB 0.909 32.674 31.700 0.107 0.000 1.038 226 G N -0.294 108.514 108.800 0.013 0.000 2.527 226 G HA2 0.429 4.389 3.960 0.001 0.000 0.248 226 G HA3 0.429 4.389 3.960 0.001 0.000 0.248 226 G C -0.607 173.945 174.900 -0.580 0.000 1.231 226 G CA -0.400 44.528 45.100 -0.285 0.000 0.838 226 G HN 0.348 nan 8.290 nan 0.000 0.570 227 V N 1.434 120.673 119.914 -1.125 0.000 2.513 227 V HA 0.520 4.640 4.120 0.001 0.000 0.299 227 V C -0.999 174.313 176.094 -1.304 0.000 1.035 227 V CA -0.619 60.973 62.300 -1.181 0.000 0.889 227 V CB 1.161 31.865 31.823 -1.865 0.000 0.988 227 V HN 0.651 nan 8.190 nan 0.000 0.440 228 Y N 0.422 120.293 120.300 -0.715 0.000 2.512 228 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 228 Y C 0.684 176.269 175.900 -0.525 0.000 0.990 228 Y CA -0.903 56.796 58.100 -0.670 0.000 1.033 228 Y CB 1.902 39.744 38.460 -1.030 0.000 1.259 228 Y HN 0.523 nan 8.280 nan 0.000 0.461 229 T N 2.481 116.997 114.554 -0.063 0.000 2.834 229 T HA 0.058 4.409 4.350 0.001 0.000 0.298 229 T C 0.029 174.851 174.700 0.203 0.000 0.966 229 T CA -0.433 61.712 62.100 0.074 0.000 1.141 229 T CB 0.112 69.017 68.868 0.062 0.000 0.905 229 T HN 0.385 nan 8.240 nan 0.000 0.535 230 K N 4.071 124.681 120.400 0.350 0.000 2.171 230 K HA 0.197 4.518 4.320 0.001 0.000 0.274 230 K C 1.066 177.928 176.600 0.436 0.000 1.110 230 K CA -0.334 56.250 56.287 0.496 0.000 0.952 230 K CB -0.129 32.622 32.500 0.419 0.000 1.309 230 K HN 0.384 nan 8.250 nan 0.000 0.414 231 V N 3.437 123.587 119.914 0.392 0.000 2.469 231 V HA -0.360 3.760 4.120 0.001 0.000 0.251 231 V C 2.314 178.578 176.094 0.283 0.000 1.064 231 V CA 1.935 64.451 62.300 0.360 0.000 1.066 231 V CB -1.028 30.938 31.823 0.237 0.000 0.667 231 V HN 1.015 nan 8.190 nan 0.000 0.461 232 c N 0.381 119.083 118.600 0.170 0.000 2.409 232 c HA -0.089 4.482 4.570 0.001 0.000 0.284 232 c C 2.194 176.307 174.090 0.038 0.000 1.354 232 c CA 0.623 57.002 56.329 0.085 0.000 1.787 232 c CB -1.680 40.849 42.510 0.031 0.000 1.900 232 c HN 0.591 nan 8.230 nan 0.000 0.520 233 N N -0.044 118.642 118.700 -0.023 0.000 2.467 233 N HA 0.053 4.793 4.740 0.001 0.000 0.184 233 N C 0.614 175.883 175.510 -0.401 0.000 1.106 233 N CA 0.914 53.810 53.050 -0.256 0.000 0.892 233 N CB -0.311 37.905 38.487 -0.452 0.000 0.969 233 N HN 0.760 nan 8.380 nan 0.000 0.454 234 Y N -0.978 119.392 120.300 0.117 0.000 2.481 234 Y HA 0.248 4.798 4.550 0.001 0.000 0.247 234 Y C 1.852 177.895 175.900 0.239 0.000 1.151 234 Y CA -0.293 57.931 58.100 0.207 0.000 1.238 234 Y CB 0.185 38.782 38.460 0.229 0.000 1.179 234 Y HN -0.220 nan 8.280 nan 0.000 0.524 235 V N 0.093 120.148 119.914 0.236 0.000 2.282 235 V HA -0.348 3.772 4.120 0.001 0.000 0.249 235 V C 2.355 178.529 176.094 0.132 0.000 1.057 235 V CA 2.572 64.968 62.300 0.160 0.000 1.032 235 V CB -0.955 30.920 31.823 0.087 0.000 0.645 235 V HN 0.593 nan 8.190 nan 0.000 0.447 236 S N -1.200 114.578 115.700 0.130 0.000 2.383 236 S HA -0.273 4.198 4.470 0.001 0.000 0.227 236 S C 1.680 176.360 174.600 0.134 0.000 1.026 236 S CA 1.419 59.678 58.200 0.097 0.000 0.981 236 S CB -0.838 62.412 63.200 0.083 0.000 0.818 236 S HN 0.730 nan 8.310 nan 0.000 0.472 237 W N 2.331 123.672 121.300 0.069 0.000 2.381 237 W HA 0.098 4.759 4.660 0.001 0.000 0.301 237 W C 1.777 178.315 176.519 0.031 0.000 1.205 237 W CA 1.016 58.412 57.345 0.084 0.000 1.285 237 W CB -0.423 29.171 29.460 0.224 0.000 1.133 237 W HN 0.239 nan 8.180 nan 0.000 0.521 238 I N 0.880 121.492 120.570 0.069 0.000 2.163 238 I HA -0.364 3.806 4.170 0.001 0.000 0.243 238 I C 2.432 178.335 176.117 -0.357 0.000 1.085 238 I CA 1.796 62.961 61.300 -0.225 0.000 1.347 238 I CB -0.641 37.369 38.000 0.016 0.000 1.044 238 I HN -0.049 nan 8.210 nan 0.000 0.408 239 K N 0.437 120.718 120.400 -0.199 0.000 2.026 239 K HA -0.210 4.111 4.320 0.001 0.000 0.208 239 K C 2.150 178.597 176.600 -0.256 0.000 1.048 239 K CA 1.414 57.574 56.287 -0.212 0.000 0.929 239 K CB -0.227 32.207 32.500 -0.109 0.000 0.713 239 K HN 0.431 nan 8.250 nan 0.000 0.439 240 Q N -0.021 119.642 119.800 -0.228 0.000 2.119 240 Q HA -0.103 4.238 4.340 0.001 0.000 0.201 240 Q C 2.029 177.838 176.000 -0.318 0.000 0.972 240 Q CA 1.556 57.230 55.803 -0.215 0.000 0.847 240 Q CB -0.101 28.555 28.738 -0.137 0.000 0.903 240 Q HN 0.300 nan 8.270 nan 0.000 0.433 241 T N 1.252 115.492 114.554 -0.525 0.000 2.812 241 T HA -0.050 4.300 4.350 0.001 0.000 0.264 241 T C 1.884 176.249 174.700 -0.558 0.000 1.042 241 T CA 0.780 62.522 62.100 -0.597 0.000 1.140 241 T CB -0.096 68.167 68.868 -1.008 0.000 0.870 241 T HN 0.191 nan 8.240 nan 0.000 0.445 242 I N 1.349 121.480 120.570 -0.732 0.000 2.315 242 I HA -0.142 4.028 4.170 0.001 0.000 0.248 242 I C 2.835 178.697 176.117 -0.426 0.000 1.117 242 I CA 0.913 61.649 61.300 -0.939 0.000 1.404 242 I CB -0.385 36.957 38.000 -1.097 0.000 1.071 242 I HN 0.191 nan 8.210 nan 0.000 0.419 243 A N 0.409 123.049 122.820 -0.299 0.000 2.015 243 A HA -0.156 4.164 4.320 0.001 0.000 0.219 243 A C 2.271 179.799 177.584 -0.093 0.000 1.163 243 A CA 1.825 53.770 52.037 -0.154 0.000 0.646 243 A CB -0.491 18.430 19.000 -0.131 0.000 0.806 243 A HN 0.514 nan 8.150 nan 0.000 0.448 244 S N -1.088 114.545 115.700 -0.111 0.000 2.577 244 S HA 0.213 4.684 4.470 0.001 0.000 0.219 244 S C 0.421 175.020 174.600 -0.001 0.000 0.962 244 S CA -0.613 57.555 58.200 -0.053 0.000 0.921 244 S CB -0.104 63.056 63.200 -0.066 0.000 0.789 244 S HN 0.476 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.726 118.700 0.044 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.154 53.050 0.173 0.000 0.885 245 N CB 0.000 38.671 38.487 0.306 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667