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 3dtu_1_B DATA FIRST_RESID 29 DATA SEQUENCE SLEIIGRPQP GGTGFQPSAS PVATQIHWLD GFILVIIAAI TIFVTLLILY DATA SEQUENCE AVWRFHEKRN KVPARFTHNS PLEIAWTIVP IVILVAIGAF SLPVLFNQQE DATA SEQUENCE IPEADVTVKV TGYQWYWGYE YPDEEISFES YMIGSPATGG DNRMSPEVEQ DATA SEQUENCE QLIEAGYSRD EFLLATDTAM VVPVNKTVVV QVTGADVIHS WTVPAFGVKQ DATA SEQUENCE DAVPGRLAQL WFRAEREGIF FGQCSELCGI SHAYMPITVK VVSEEAYAAW DATA SEQUENCE LEQHHHHHH 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.582 174.600 -0.030 0.000 1.055 29 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 29 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 30 L N 1.934 123.130 121.223 -0.045 0.000 2.349 30 L HA 0.396 4.787 4.340 0.084 0.000 0.275 30 L C 0.697 177.524 176.870 -0.071 0.000 1.115 30 L CA -0.100 54.707 54.840 -0.056 0.000 0.820 30 L CB 0.506 42.524 42.059 -0.069 0.000 1.135 30 L HN 0.673 nan 8.230 nan 0.000 0.445 31 E N 3.204 123.355 120.200 -0.081 0.000 2.344 31 E HA 0.165 4.565 4.350 0.084 0.000 0.270 31 E C -0.651 175.839 176.600 -0.183 0.000 1.021 31 E CA -0.495 55.849 56.400 -0.093 0.000 0.887 31 E CB 0.777 30.435 29.700 -0.070 0.000 0.997 31 E HN 0.409 nan 8.360 nan 0.000 0.429 32 I N 6.779 127.271 120.570 -0.130 0.000 2.363 32 I HA 0.030 4.250 4.170 0.084 0.000 0.292 32 I C 0.721 176.710 176.117 -0.213 0.000 1.075 32 I CA 0.180 61.373 61.300 -0.179 0.000 1.333 32 I CB 0.401 38.414 38.000 0.022 0.000 1.415 32 I HN 0.659 nan 8.210 nan 0.000 0.502 33 I N 4.382 124.691 120.570 -0.435 0.000 3.366 33 I HA 0.161 4.381 4.170 0.084 0.000 0.267 33 I C 1.689 177.712 176.117 -0.157 0.000 1.149 33 I CA 0.119 61.244 61.300 -0.292 0.000 1.436 33 I CB 0.013 37.828 38.000 -0.308 0.000 1.379 33 I HN 0.592 nan 8.210 nan 0.000 0.460 34 G N 4.486 113.125 108.800 -0.269 0.000 2.865 34 G HA2 0.366 4.377 3.960 0.084 0.000 0.292 34 G HA3 0.366 4.377 3.960 0.084 0.000 0.292 34 G C -0.139 174.773 174.900 0.021 0.000 0.800 34 G CA -0.033 45.067 45.100 0.000 0.000 1.838 34 G HN 0.143 nan 8.290 nan 0.000 0.535 35 R N 1.737 122.283 120.500 0.077 0.000 2.680 35 R HA 0.522 4.913 4.340 0.084 0.000 0.269 35 R C -3.500 172.838 176.300 0.063 0.000 1.026 35 R CA -2.208 53.977 56.100 0.142 0.000 0.889 35 R CB 0.561 31.000 30.300 0.232 0.000 1.241 35 R HN 0.081 nan 8.270 nan 0.000 0.463 36 P HA 0.246 nan 4.420 nan 0.000 0.274 36 P C -1.004 176.303 177.300 0.011 0.000 1.231 36 P CA -0.250 62.856 63.100 0.009 0.000 0.790 36 P CB 0.869 32.558 31.700 -0.018 0.000 0.951 37 Q N 1.433 121.237 119.800 0.007 0.000 2.377 37 Q HA 0.474 4.864 4.340 0.084 0.000 0.271 37 Q C -2.298 173.701 176.000 -0.003 0.000 1.077 37 Q CA -2.005 53.802 55.803 0.007 0.000 0.820 37 Q CB 0.898 29.644 28.738 0.014 0.000 1.347 37 Q HN 0.343 nan 8.270 nan 0.000 0.444 38 P HA 0.034 nan 4.420 nan 0.000 0.264 38 P C 0.419 177.712 177.300 -0.011 0.000 1.193 38 P CA 0.787 63.883 63.100 -0.006 0.000 0.763 38 P CB 0.355 32.054 31.700 -0.002 0.000 0.810 39 G N 2.309 111.099 108.800 -0.017 0.000 2.168 39 G HA2 -0.197 3.813 3.960 0.084 0.000 0.263 39 G HA3 -0.197 3.813 3.960 0.084 0.000 0.263 39 G C 0.680 175.563 174.900 -0.028 0.000 0.977 39 G CA -0.125 44.962 45.100 -0.021 0.000 0.659 39 G HN 0.924 nan 8.290 nan 0.000 0.533 40 G N -0.654 108.129 108.800 -0.029 0.000 2.484 40 G HA2 0.499 4.510 3.960 0.084 0.000 0.235 40 G HA3 0.499 4.510 3.960 0.084 0.000 0.235 40 G C 1.045 175.909 174.900 -0.059 0.000 1.282 40 G CA 1.131 46.210 45.100 -0.036 0.000 0.857 40 G HN 1.335 nan 8.290 nan 0.000 0.571 41 T N -0.932 113.578 114.554 -0.073 0.000 2.986 41 T HA 0.409 4.810 4.350 0.084 0.000 0.264 41 T C 1.026 175.628 174.700 -0.162 0.000 0.964 41 T CA 0.554 62.592 62.100 -0.104 0.000 0.895 41 T CB 0.581 69.398 68.868 -0.085 0.000 1.163 41 T HN 0.825 nan 8.240 nan 0.000 0.517 42 G N 0.520 109.230 108.800 -0.150 0.000 2.705 42 G HA2 0.616 4.627 3.960 0.084 0.000 0.299 42 G HA3 0.616 4.627 3.960 0.084 0.000 0.299 42 G C -0.871 173.887 174.900 -0.236 0.000 1.315 42 G CA -1.091 43.876 45.100 -0.222 0.000 1.045 42 G HN 0.175 nan 8.290 nan 0.000 0.517 43 F N 0.148 119.985 119.950 -0.187 0.000 2.539 43 F HA 0.189 4.767 4.527 0.085 0.000 0.340 43 F C 1.549 177.299 175.800 -0.082 0.000 1.185 43 F CA 0.166 58.038 58.000 -0.212 0.000 1.333 43 F CB 0.495 39.139 39.000 -0.594 0.000 1.152 43 F HN 0.267 nan 8.300 nan 0.000 0.602 44 Q N 1.936 121.868 119.800 0.219 0.000 2.454 44 Q HA 0.142 4.533 4.340 0.084 0.000 0.247 44 Q C -2.145 174.009 176.000 0.257 0.000 1.028 44 Q CA -1.669 54.236 55.803 0.170 0.000 0.910 44 Q CB -0.133 28.674 28.738 0.116 0.000 1.276 44 Q HN 0.242 nan 8.270 nan 0.000 0.489 45 P HA -0.091 nan 4.420 nan 0.000 0.266 45 P C -0.740 176.671 177.300 0.185 0.000 1.193 45 P CA 0.238 63.469 63.100 0.218 0.000 0.770 45 P CB 0.586 32.379 31.700 0.155 0.000 0.836 46 S N 1.525 117.273 115.700 0.079 0.000 2.565 46 S HA 0.497 5.017 4.470 0.084 0.000 0.274 46 S C 0.504 175.095 174.600 -0.014 0.000 1.309 46 S CA 0.048 58.167 58.200 -0.136 0.000 1.043 46 S CB -0.261 62.714 63.200 -0.375 0.000 0.939 46 S HN 0.455 nan 8.310 nan 0.000 0.504 47 A N 3.162 125.965 122.820 -0.029 0.000 2.630 47 A HA 0.544 4.915 4.320 0.084 0.000 0.287 47 A C 0.137 177.675 177.584 -0.077 0.000 1.040 47 A CA 0.062 52.089 52.037 -0.016 0.000 0.971 47 A CB -0.216 18.722 19.000 -0.104 0.000 1.241 47 A HN 1.173 nan 8.150 nan 0.000 0.558 48 S N -1.420 114.222 115.700 -0.097 0.000 2.579 48 S HA 0.644 5.165 4.470 0.084 0.000 0.272 48 S C -2.620 171.906 174.600 -0.123 0.000 1.141 48 S CA -0.865 57.256 58.200 -0.133 0.000 0.843 48 S CB 1.872 64.956 63.200 -0.194 0.000 1.122 48 S HN -0.101 nan 8.310 nan 0.000 0.468 49 P HA -0.043 nan 4.420 nan 0.000 0.218 49 P C 1.528 178.778 177.300 -0.082 0.000 1.149 49 P CA 0.730 63.803 63.100 -0.045 0.000 0.817 49 P CB -0.137 31.593 31.700 0.051 0.000 0.785 50 V N 1.032 120.848 119.914 -0.163 0.000 2.295 50 V HA -0.225 3.946 4.120 0.084 0.000 0.246 50 V C 2.849 178.843 176.094 -0.167 0.000 1.049 50 V CA 2.290 64.479 62.300 -0.185 0.000 1.024 50 V CB -1.658 29.939 31.823 -0.376 0.000 0.648 50 V HN 0.101 nan 8.190 nan 0.000 0.447 51 A N -0.474 122.220 122.820 -0.211 0.000 1.908 51 A HA -0.252 4.119 4.320 0.084 0.000 0.218 51 A C 2.378 179.698 177.584 -0.440 0.000 1.181 51 A CA 2.599 54.464 52.037 -0.288 0.000 0.627 51 A CB -0.994 17.833 19.000 -0.288 0.000 0.818 51 A HN 0.514 nan 8.150 nan 0.000 0.445 52 T N -0.142 114.214 114.554 -0.330 0.000 2.788 52 T HA -0.168 4.233 4.350 0.084 0.000 0.268 52 T C 2.044 176.717 174.700 -0.045 0.000 1.044 52 T CA 1.671 63.627 62.100 -0.240 0.000 1.139 52 T CB -0.238 68.555 68.868 -0.126 0.000 0.867 52 T HN 0.621 nan 8.240 nan 0.000 0.454 53 Q N 0.090 119.876 119.800 -0.023 0.000 2.124 53 Q HA -0.007 4.384 4.340 0.084 0.000 0.202 53 Q C 2.340 178.420 176.000 0.134 0.000 0.977 53 Q CA 1.124 56.971 55.803 0.075 0.000 0.850 53 Q CB -0.310 28.456 28.738 0.046 0.000 0.901 53 Q HN 0.530 nan 8.270 nan 0.000 0.429 54 I N -0.146 120.441 120.570 0.027 0.000 2.179 54 I HA -0.310 3.911 4.170 0.084 0.000 0.242 54 I C 2.112 178.222 176.117 -0.011 0.000 1.088 54 I CA 1.335 62.631 61.300 -0.006 0.000 1.357 54 I CB -0.439 37.492 38.000 -0.115 0.000 1.051 54 I HN 0.333 nan 8.210 nan 0.000 0.409 55 H N -1.289 117.628 119.070 -0.255 0.000 2.352 55 H HA -0.272 4.335 4.556 0.085 0.000 0.299 55 H C 2.083 177.448 175.328 0.060 0.000 1.097 55 H CA 1.806 57.745 56.048 -0.182 0.000 1.311 55 H CB -0.204 29.503 29.762 -0.091 0.000 1.377 55 H HN 0.476 nan 8.280 nan 0.000 0.504 56 W N 1.487 122.845 121.300 0.096 0.000 2.379 56 W HA -0.189 4.522 4.660 0.086 0.000 0.307 56 W C 2.366 178.932 176.519 0.079 0.000 1.200 56 W CA 0.919 58.302 57.345 0.062 0.000 1.297 56 W CB -0.457 29.003 29.460 0.000 0.000 1.140 56 W HN 0.071 nan 8.180 nan 0.000 0.507 57 L N 1.111 122.542 121.223 0.346 0.000 2.017 57 L HA -0.227 4.163 4.340 0.084 0.000 0.208 57 L C 2.181 179.115 176.870 0.106 0.000 1.073 57 L CA 2.673 57.659 54.840 0.244 0.000 0.745 57 L CB -1.337 40.915 42.059 0.322 0.000 0.894 57 L HN 0.142 nan 8.230 nan 0.000 0.432 58 D N -1.122 119.352 120.400 0.124 0.000 2.144 58 D HA -0.160 4.531 4.640 0.084 0.000 0.200 58 D C 1.990 178.320 176.300 0.050 0.000 0.978 58 D CA 1.233 55.324 54.000 0.151 0.000 0.833 58 D CB 0.023 41.047 40.800 0.373 0.000 0.961 58 D HN 0.483 nan 8.370 nan 0.000 0.470 59 G N 0.158 108.953 108.800 -0.008 0.000 2.422 59 G HA2 -0.282 3.728 3.960 0.084 0.000 0.218 59 G HA3 -0.282 3.728 3.960 0.084 0.000 0.218 59 G C 1.541 176.309 174.900 -0.220 0.000 1.146 59 G CA 0.561 45.593 45.100 -0.114 0.000 0.769 59 G HN 0.390 nan 8.290 nan 0.000 0.547 60 F N 1.113 120.729 119.950 -0.557 0.000 2.084 60 F HA 0.008 4.586 4.527 0.085 0.000 0.296 60 F C 2.489 178.111 175.800 -0.296 0.000 1.111 60 F CA 1.307 58.944 58.000 -0.605 0.000 1.224 60 F CB -0.054 38.332 39.000 -1.023 0.000 0.991 60 F HN 0.082 nan 8.300 nan 0.000 0.471 61 I N 0.064 120.471 120.570 -0.271 0.000 2.286 61 I HA -0.262 3.959 4.170 0.084 0.000 0.248 61 I C 2.258 178.245 176.117 -0.216 0.000 1.115 61 I CA 0.827 61.969 61.300 -0.263 0.000 1.392 61 I CB -0.503 37.466 38.000 -0.052 0.000 1.065 61 I HN 0.288 nan 8.210 nan 0.000 0.418 62 L N 0.479 121.608 121.223 -0.156 0.000 2.046 62 L HA -0.144 4.246 4.340 0.084 0.000 0.208 62 L C 2.428 179.209 176.870 -0.148 0.000 1.077 62 L CA 1.746 56.511 54.840 -0.124 0.000 0.747 62 L CB -0.477 41.526 42.059 -0.094 0.000 0.896 62 L HN -0.035 nan 8.230 nan 0.000 0.432 63 V N -0.016 119.786 119.914 -0.187 0.000 2.287 63 V HA -0.347 3.824 4.120 0.084 0.000 0.248 63 V C 2.521 178.500 176.094 -0.191 0.000 1.053 63 V CA 2.364 64.559 62.300 -0.175 0.000 1.027 63 V CB -0.520 31.193 31.823 -0.184 0.000 0.646 63 V HN 0.440 nan 8.190 nan 0.000 0.447 64 I N 0.312 120.711 120.570 -0.284 0.000 2.142 64 I HA -0.265 3.955 4.170 0.084 0.000 0.240 64 I C 2.365 178.390 176.117 -0.154 0.000 1.078 64 I CA 2.379 63.525 61.300 -0.256 0.000 1.343 64 I CB -0.425 37.350 38.000 -0.375 0.000 1.046 64 I HN 0.390 nan 8.210 nan 0.000 0.405 65 I N -0.702 119.785 120.570 -0.137 0.000 2.493 65 I HA -0.131 4.090 4.170 0.084 0.000 0.254 65 I C 2.578 178.660 176.117 -0.057 0.000 1.160 65 I CA 1.463 62.715 61.300 -0.080 0.000 1.445 65 I CB -0.566 37.394 38.000 -0.066 0.000 1.086 65 I HN 0.058 nan 8.210 nan 0.000 0.433 66 A N 1.617 124.396 122.820 -0.070 0.000 1.898 66 A HA 0.064 4.434 4.320 0.084 0.000 0.216 66 A C 2.613 180.180 177.584 -0.027 0.000 1.181 66 A CA 1.700 53.708 52.037 -0.048 0.000 0.620 66 A CB -1.008 17.957 19.000 -0.058 0.000 0.819 66 A HN 0.580 nan 8.150 nan 0.000 0.442 67 A N 0.245 123.039 122.820 -0.043 0.000 1.865 67 A HA -0.149 4.222 4.320 0.084 0.000 0.217 67 A C 2.125 179.727 177.584 0.030 0.000 1.191 67 A CA 1.669 53.691 52.037 -0.024 0.000 0.623 67 A CB -0.743 18.216 19.000 -0.069 0.000 0.826 67 A HN 0.494 nan 8.150 nan 0.000 0.444 68 I N -0.508 120.069 120.570 0.012 0.000 2.118 68 I HA -0.286 3.935 4.170 0.084 0.000 0.241 68 I C 2.673 178.865 176.117 0.124 0.000 1.070 68 I CA 1.972 63.319 61.300 0.078 0.000 1.327 68 I CB -0.749 37.267 38.000 0.027 0.000 1.034 68 I HN 0.286 nan 8.210 nan 0.000 0.405 69 T N 1.020 115.606 114.554 0.053 0.000 2.684 69 T HA -0.142 4.259 4.350 0.084 0.000 0.267 69 T C 1.894 176.620 174.700 0.044 0.000 1.036 69 T CA 1.501 63.622 62.100 0.034 0.000 1.148 69 T CB -0.312 68.558 68.868 0.002 0.000 0.863 69 T HN 0.235 nan 8.240 nan 0.000 0.436 70 I N 0.198 120.800 120.570 0.054 0.000 2.226 70 I HA -0.105 4.115 4.170 0.084 0.000 0.245 70 I C 2.049 178.226 176.117 0.099 0.000 1.100 70 I CA 1.225 62.557 61.300 0.054 0.000 1.374 70 I CB -0.375 37.650 38.000 0.042 0.000 1.057 70 I HN 0.185 nan 8.210 nan 0.000 0.413 71 F N 1.071 121.010 119.950 -0.018 0.000 2.069 71 F HA -0.263 4.316 4.527 0.087 0.000 0.298 71 F C 2.449 178.251 175.800 0.003 0.000 1.113 71 F CA 1.764 59.759 58.000 -0.008 0.000 1.214 71 F CB -0.169 38.827 39.000 -0.008 0.000 0.978 71 F HN -0.248 nan 8.300 nan 0.000 0.474 72 V N 0.126 120.004 119.914 -0.060 0.000 2.332 72 V HA -0.336 3.834 4.120 0.084 0.000 0.248 72 V C 2.262 178.279 176.094 -0.128 0.000 1.055 72 V CA 2.422 64.626 62.300 -0.160 0.000 1.038 72 V CB -1.080 30.717 31.823 -0.043 0.000 0.651 72 V HN 0.484 nan 8.190 nan 0.000 0.450 73 T N 0.329 114.847 114.554 -0.060 0.000 2.708 73 T HA -0.117 4.284 4.350 0.084 0.000 0.266 73 T C 1.899 176.577 174.700 -0.036 0.000 1.037 73 T CA 1.483 63.562 62.100 -0.036 0.000 1.146 73 T CB -0.296 68.562 68.868 -0.016 0.000 0.865 73 T HN 0.293 nan 8.240 nan 0.000 0.435 74 L N 0.370 121.565 121.223 -0.047 0.000 2.083 74 L HA -0.046 4.345 4.340 0.084 0.000 0.209 74 L C 2.513 179.369 176.870 -0.024 0.000 1.083 74 L CA 1.059 55.880 54.840 -0.031 0.000 0.752 74 L CB -0.613 41.430 42.059 -0.025 0.000 0.899 74 L HN 0.257 nan 8.230 nan 0.000 0.433 75 L N -0.469 120.668 121.223 -0.142 0.000 2.046 75 L HA -0.246 4.144 4.340 0.084 0.000 0.208 75 L C 2.473 179.375 176.870 0.053 0.000 1.077 75 L CA 1.390 56.171 54.840 -0.099 0.000 0.747 75 L CB -0.334 41.538 42.059 -0.311 0.000 0.896 75 L HN 0.212 nan 8.230 nan 0.000 0.432 76 I N -0.464 120.111 120.570 0.008 0.000 2.142 76 I HA -0.321 3.899 4.170 0.084 0.000 0.240 76 I C 2.411 178.584 176.117 0.094 0.000 1.078 76 I CA 1.372 62.700 61.300 0.047 0.000 1.343 76 I CB -0.240 37.765 38.000 0.008 0.000 1.046 76 I HN 0.187 nan 8.210 nan 0.000 0.405 77 L N -0.644 120.626 121.223 0.079 0.000 2.083 77 L HA -0.264 4.127 4.340 0.084 0.000 0.209 77 L C 2.668 179.632 176.870 0.157 0.000 1.083 77 L CA 1.555 56.449 54.840 0.090 0.000 0.752 77 L CB -0.747 41.337 42.059 0.042 0.000 0.899 77 L HN 0.280 nan 8.230 nan 0.000 0.433 78 Y N 0.708 121.052 120.300 0.073 0.000 2.089 78 Y HA -0.311 4.292 4.550 0.089 0.000 0.282 78 Y C 2.580 178.622 175.900 0.236 0.000 1.139 78 Y CA 1.619 59.809 58.100 0.149 0.000 1.123 78 Y CB -0.278 38.237 38.460 0.092 0.000 0.980 78 Y HN 0.099 nan 8.280 nan 0.000 0.493 79 A N -0.385 122.605 122.820 0.283 0.000 1.917 79 A HA -0.239 4.132 4.320 0.084 0.000 0.219 79 A C 2.308 180.020 177.584 0.214 0.000 1.182 79 A CA 2.371 54.612 52.037 0.340 0.000 0.633 79 A CB -1.460 17.756 19.000 0.361 0.000 0.819 79 A HN 0.394 nan 8.150 nan 0.000 0.448 80 V N -2.289 117.720 119.914 0.159 0.000 2.343 80 V HA -0.247 3.923 4.120 0.084 0.000 0.247 80 V C 2.167 178.328 176.094 0.110 0.000 1.051 80 V CA 1.940 64.327 62.300 0.144 0.000 1.036 80 V CB -0.867 31.034 31.823 0.129 0.000 0.654 80 V HN 0.892 nan 8.190 nan 0.000 0.451 81 W N 1.150 122.362 121.300 -0.147 0.000 2.409 81 W HA -0.143 4.491 4.660 -0.044 0.000 0.299 81 W C 2.612 178.931 176.519 -0.334 0.000 1.203 81 W CA 1.716 58.931 57.345 -0.216 0.000 1.298 81 W CB -0.105 29.225 29.460 -0.217 0.000 1.127 81 W HN 0.036 nan 8.180 nan 0.000 0.528 82 R N -0.169 119.958 120.500 -0.620 0.000 2.075 82 R HA -0.025 4.366 4.340 0.084 0.000 0.226 82 R C 1.216 176.931 176.300 -0.976 0.000 1.114 82 R CA 1.648 57.045 56.100 -1.172 0.000 0.972 82 R CB -1.105 28.218 30.300 -1.629 0.000 0.869 82 R HN 0.208 nan 8.270 nan 0.000 0.437 83 F N 0.105 119.943 119.950 -0.187 0.000 2.668 83 F HA 0.285 4.871 4.527 0.099 0.000 0.301 83 F C 0.474 176.230 175.800 -0.073 0.000 1.106 83 F CA -0.723 57.214 58.000 -0.104 0.000 1.289 83 F CB -0.522 38.450 39.000 -0.047 0.000 1.006 83 F HN 0.047 nan 8.300 nan 0.000 0.535 84 H N 2.541 121.569 119.070 -0.070 0.000 3.038 84 H HA -0.056 4.564 4.556 0.107 0.000 0.338 84 H C 1.419 176.714 175.328 -0.056 0.000 1.041 84 H CA 1.040 57.050 56.048 -0.062 0.000 1.394 84 H CB 0.957 30.651 29.762 -0.114 0.000 1.357 84 H HN 0.561 nan 8.280 nan 0.000 0.600 85 E N 3.851 123.699 120.200 -0.587 0.000 2.209 85 E HA -0.192 4.208 4.350 0.084 0.000 0.196 85 E C 1.135 177.633 176.600 -0.169 0.000 0.993 85 E CA 0.965 57.167 56.400 -0.329 0.000 0.819 85 E CB 0.097 29.593 29.700 -0.339 0.000 0.745 85 E HN 0.441 nan 8.360 nan 0.000 0.477 86 K N 0.398 120.760 120.400 -0.064 0.000 2.365 86 K HA -0.011 4.359 4.320 0.084 0.000 0.199 86 K C 1.961 178.564 176.600 0.005 0.000 1.045 86 K CA 0.705 57.024 56.287 0.053 0.000 0.962 86 K CB 0.092 32.693 32.500 0.167 0.000 0.759 86 K HN 0.213 nan 8.250 nan 0.000 0.469 87 R N 0.234 120.722 120.500 -0.021 0.000 2.102 87 R HA 0.045 4.435 4.340 0.084 0.000 0.208 87 R C 0.141 176.391 176.300 -0.084 0.000 1.131 87 R CA 0.286 56.322 56.100 -0.107 0.000 1.054 87 R CB 0.276 30.433 30.300 -0.238 0.000 0.954 87 R HN -0.081 nan 8.270 nan 0.000 0.465 88 N N 0.968 119.638 118.700 -0.049 0.000 2.558 88 N HA 0.134 4.924 4.740 0.084 0.000 0.242 88 N C -0.632 174.873 175.510 -0.008 0.000 0.979 88 N CA -0.125 52.931 53.050 0.010 0.000 0.931 88 N CB 1.471 40.036 38.487 0.130 0.000 1.122 88 N HN 0.031 nan 8.380 nan 0.000 0.508 89 K N 1.064 121.455 120.400 -0.015 0.000 2.356 89 K HA 0.211 4.582 4.320 0.084 0.000 0.195 89 K C -0.332 176.256 176.600 -0.021 0.000 1.037 89 K CA 0.453 56.723 56.287 -0.028 0.000 1.014 89 K CB 0.637 33.121 32.500 -0.026 0.000 0.815 89 K HN 0.246 nan 8.250 nan 0.000 0.507 90 V N 3.946 123.857 119.914 -0.005 0.000 2.326 90 V HA 0.237 4.407 4.120 0.084 0.000 0.281 90 V C -2.311 173.781 176.094 -0.004 0.000 1.015 90 V CA -2.012 60.285 62.300 -0.006 0.000 0.823 90 V CB 0.900 32.725 31.823 0.003 0.000 1.009 90 V HN 0.080 nan 8.190 nan 0.000 0.436 91 P HA 0.424 nan 4.420 nan 0.000 0.275 91 P C -0.140 177.122 177.300 -0.064 0.000 1.228 91 P CA -0.059 63.004 63.100 -0.062 0.000 0.786 91 P CB 1.359 33.006 31.700 -0.089 0.000 0.927 92 A N 3.024 125.788 122.820 -0.094 0.000 2.267 92 A HA 0.348 4.719 4.320 0.084 0.000 0.271 92 A C 1.018 178.498 177.584 -0.174 0.000 1.131 92 A CA -0.280 51.720 52.037 -0.063 0.000 0.818 92 A CB 0.270 19.312 19.000 0.070 0.000 1.118 92 A HN 0.587 nan 8.150 nan 0.000 0.501 93 R N -1.252 119.179 120.500 -0.115 0.000 2.541 93 R HA 0.156 4.546 4.340 0.084 0.000 0.332 93 R C -0.603 175.620 176.300 -0.129 0.000 0.951 93 R CA -0.097 55.923 56.100 -0.133 0.000 1.136 93 R CB 0.104 30.382 30.300 -0.037 0.000 1.449 93 R HN 0.700 nan 8.270 nan 0.000 0.531 94 F N 0.970 120.899 119.950 -0.035 0.000 2.595 94 F HA 0.108 4.684 4.527 0.082 0.000 0.359 94 F C 1.062 176.822 175.800 -0.067 0.000 1.147 94 F CA 0.260 58.244 58.000 -0.028 0.000 1.341 94 F CB 0.501 39.491 39.000 -0.017 0.000 1.104 94 F HN -0.149 nan 8.300 nan 0.000 0.603 95 T N -1.782 112.805 114.554 0.054 0.000 3.144 95 T HA 0.311 4.711 4.350 0.084 0.000 0.290 95 T C -0.297 174.147 174.700 -0.426 0.000 0.966 95 T CA -0.253 61.726 62.100 -0.202 0.000 0.907 95 T CB -0.694 67.981 68.868 -0.322 0.000 1.152 95 T HN 0.812 nan 8.240 nan 0.000 0.532 96 H N 1.107 120.305 119.070 0.213 0.000 3.012 96 H HA 0.629 5.236 4.556 0.085 0.000 0.367 96 H C -1.300 174.058 175.328 0.050 0.000 1.211 96 H CA -0.735 55.380 56.048 0.111 0.000 1.139 96 H CB 2.010 31.805 29.762 0.055 0.000 1.838 96 H HN 0.101 nan 8.280 nan 0.000 0.550 97 N N 0.847 119.598 118.700 0.085 0.000 2.976 97 N HA 0.024 4.815 4.740 0.084 0.000 0.220 97 N C 0.059 175.483 175.510 -0.144 0.000 1.428 97 N CA -0.027 52.984 53.050 -0.065 0.000 0.748 97 N CB 0.853 39.254 38.487 -0.143 0.000 1.484 97 N HN 0.436 nan 8.380 nan 0.000 0.578 98 S N 1.821 117.465 115.700 -0.094 0.000 2.368 98 S HA -0.101 4.420 4.470 0.084 0.000 0.226 98 S C -0.976 173.524 174.600 -0.166 0.000 1.044 98 S CA 1.632 59.761 58.200 -0.119 0.000 1.062 98 S CB -0.513 62.640 63.200 -0.079 0.000 0.931 98 S HN 0.527 nan 8.310 nan 0.000 0.440 99 P HA -0.107 nan 4.420 nan 0.000 0.216 99 P C 1.530 178.713 177.300 -0.195 0.000 1.154 99 P CA 0.827 63.848 63.100 -0.132 0.000 0.865 99 P CB -0.022 31.619 31.700 -0.098 0.000 0.789 100 L N -0.118 120.937 121.223 -0.280 0.000 2.072 100 L HA -0.092 4.299 4.340 0.084 0.000 0.205 100 L C 2.057 178.405 176.870 -0.870 0.000 1.079 100 L CA 1.825 56.413 54.840 -0.421 0.000 0.752 100 L CB -1.182 40.638 42.059 -0.397 0.000 0.906 100 L HN -0.069 nan 8.230 nan 0.000 0.436 101 E N -0.645 118.974 120.200 -0.968 0.000 2.204 101 E HA -0.197 4.203 4.350 0.084 0.000 0.195 101 E C 2.047 178.306 176.600 -0.569 0.000 0.990 101 E CA 0.846 56.553 56.400 -1.154 0.000 0.821 101 E CB 0.006 29.414 29.700 -0.487 0.000 0.750 101 E HN 0.410 nan 8.360 nan 0.000 0.477 102 I N 0.974 121.351 120.570 -0.322 0.000 2.277 102 I HA -0.124 4.097 4.170 0.084 0.000 0.243 102 I C 2.514 178.584 176.117 -0.078 0.000 1.094 102 I CA 0.871 62.091 61.300 -0.132 0.000 1.393 102 I CB -1.355 36.591 38.000 -0.090 0.000 1.078 102 I HN -0.008 nan 8.210 nan 0.000 0.417 103 A N 0.941 123.697 122.820 -0.106 0.000 1.940 103 A HA -0.215 4.156 4.320 0.084 0.000 0.219 103 A C 1.887 179.545 177.584 0.124 0.000 1.176 103 A CA 1.832 53.867 52.037 -0.004 0.000 0.631 103 A CB -1.188 17.805 19.000 -0.012 0.000 0.814 103 A HN 0.680 nan 8.150 nan 0.000 0.446 104 W N -0.195 121.135 121.300 0.049 0.000 3.256 104 W HA 0.299 5.009 4.660 0.083 0.000 0.269 104 W C 0.755 177.304 176.519 0.050 0.000 1.310 104 W CA 0.721 58.102 57.345 0.060 0.000 1.673 104 W CB -1.364 28.148 29.460 0.086 0.000 1.115 104 W HN 0.082 nan 8.180 nan 0.000 0.686 105 T N 0.732 115.509 114.554 0.371 0.000 3.021 105 T HA 0.009 4.409 4.350 0.084 0.000 0.245 105 T C 1.663 176.451 174.700 0.146 0.000 1.028 105 T CA 0.897 63.148 62.100 0.251 0.000 1.139 105 T CB 0.006 68.987 68.868 0.188 0.000 0.884 105 T HN -0.040 nan 8.240 nan 0.000 0.457 106 I N 1.287 121.923 120.570 0.110 0.000 2.286 106 I HA -0.044 4.177 4.170 0.084 0.000 0.245 106 I C 2.407 178.566 176.117 0.070 0.000 1.104 106 I CA 0.726 62.069 61.300 0.072 0.000 1.397 106 I CB -0.549 37.478 38.000 0.045 0.000 1.072 106 I HN 0.034 nan 8.210 nan 0.000 0.417 107 V N 1.480 121.442 119.914 0.080 0.000 2.295 107 V HA -0.182 3.989 4.120 0.084 0.000 0.246 107 V C -0.252 175.875 176.094 0.055 0.000 1.049 107 V CA 2.122 64.458 62.300 0.059 0.000 1.024 107 V CB -1.818 30.035 31.823 0.050 0.000 0.648 107 V HN 0.300 nan 8.190 nan 0.000 0.447 108 P HA -0.143 nan 4.420 nan 0.000 0.216 108 P C 1.764 179.098 177.300 0.056 0.000 1.150 108 P CA 1.544 64.680 63.100 0.060 0.000 0.837 108 P CB -0.049 31.694 31.700 0.073 0.000 0.786 109 I N -1.361 119.246 120.570 0.063 0.000 2.179 109 I HA -0.214 4.007 4.170 0.084 0.000 0.242 109 I C 2.195 178.344 176.117 0.054 0.000 1.088 109 I CA 1.319 62.653 61.300 0.056 0.000 1.357 109 I CB -0.804 37.229 38.000 0.055 0.000 1.051 109 I HN -0.172 nan 8.210 nan 0.000 0.409 110 V N 1.248 121.193 119.914 0.051 0.000 2.255 110 V HA -0.297 3.874 4.120 0.084 0.000 0.247 110 V C 2.343 178.476 176.094 0.065 0.000 1.051 110 V CA 2.019 64.351 62.300 0.053 0.000 1.018 110 V CB -0.485 31.365 31.823 0.045 0.000 0.641 110 V HN 0.321 nan 8.190 nan 0.000 0.445 111 I N -0.382 120.220 120.570 0.053 0.000 2.151 111 I HA -0.310 3.910 4.170 0.084 0.000 0.243 111 I C 2.377 178.538 176.117 0.074 0.000 1.080 111 I CA 1.777 63.107 61.300 0.051 0.000 1.339 111 I CB -0.433 37.573 38.000 0.010 0.000 1.039 111 I HN 0.256 nan 8.210 nan 0.000 0.409 112 L N -0.179 121.083 121.223 0.065 0.000 2.042 112 L HA -0.209 4.182 4.340 0.084 0.000 0.210 112 L C 2.582 179.510 176.870 0.097 0.000 1.076 112 L CA 1.057 55.943 54.840 0.076 0.000 0.749 112 L CB -0.647 41.449 42.059 0.061 0.000 0.893 112 L HN 0.100 nan 8.230 nan 0.000 0.432 113 V N 0.033 119.997 119.914 0.085 0.000 2.343 113 V HA -0.299 3.872 4.120 0.084 0.000 0.247 113 V C 2.773 178.931 176.094 0.106 0.000 1.051 113 V CA 1.788 64.135 62.300 0.078 0.000 1.036 113 V CB -0.943 30.912 31.823 0.054 0.000 0.654 113 V HN 0.488 nan 8.190 nan 0.000 0.451 114 A N -0.001 122.909 122.820 0.150 0.000 1.883 114 A HA -0.208 4.162 4.320 0.084 0.000 0.217 114 A C 2.193 180.034 177.584 0.429 0.000 1.186 114 A CA 2.119 54.312 52.037 0.260 0.000 0.624 114 A CB -0.568 18.621 19.000 0.315 0.000 0.822 114 A HN 0.503 nan 8.150 nan 0.000 0.444 115 I N -0.394 120.402 120.570 0.376 0.000 2.142 115 I HA -0.214 4.007 4.170 0.084 0.000 0.240 115 I C 2.755 179.081 176.117 0.350 0.000 1.078 115 I CA 1.206 62.771 61.300 0.442 0.000 1.343 115 I CB -0.715 37.426 38.000 0.236 0.000 1.046 115 I HN 0.401 nan 8.210 nan 0.000 0.405 116 G N 0.473 109.401 108.800 0.213 0.000 2.469 116 G HA2 -0.300 3.711 3.960 0.084 0.000 0.220 116 G HA3 -0.300 3.711 3.960 0.084 0.000 0.220 116 G C 1.834 176.803 174.900 0.116 0.000 1.136 116 G CA 0.924 46.116 45.100 0.153 0.000 0.759 116 G HN 0.515 nan 8.290 nan 0.000 0.562 117 A N 0.029 122.882 122.820 0.055 0.000 1.933 117 A HA 0.147 4.518 4.320 0.084 0.000 0.218 117 A C 2.135 179.601 177.584 -0.197 0.000 1.175 117 A CA 1.287 53.248 52.037 -0.127 0.000 0.628 117 A CB -0.422 18.420 19.000 -0.265 0.000 0.814 117 A HN 0.373 nan 8.150 nan 0.000 0.444 118 F N -1.423 118.589 119.950 0.102 0.000 2.619 118 F HA 0.053 4.630 4.527 0.084 0.000 0.293 118 F C 2.746 178.631 175.800 0.142 0.000 1.119 118 F CA 0.907 58.960 58.000 0.089 0.000 1.445 118 F CB 0.153 39.194 39.000 0.068 0.000 1.119 118 F HN 0.253 nan 8.300 nan 0.000 0.573 119 S N 0.160 116.056 115.700 0.327 0.000 2.388 119 S HA -0.012 4.508 4.470 0.084 0.000 0.223 119 S C 2.062 176.795 174.600 0.222 0.000 1.034 119 S CA 0.599 58.962 58.200 0.273 0.000 0.963 119 S CB -0.251 63.098 63.200 0.249 0.000 0.827 119 S HN 0.267 nan 8.310 nan 0.000 0.481 120 L N 1.600 122.938 121.223 0.193 0.000 2.017 120 L HA -0.037 4.354 4.340 0.084 0.000 0.208 120 L C -0.860 176.174 176.870 0.273 0.000 1.073 120 L CA 1.369 56.351 54.840 0.238 0.000 0.745 120 L CB -1.454 40.699 42.059 0.157 0.000 0.894 120 L HN 0.286 nan 8.230 nan 0.000 0.432 121 P HA -0.134 nan 4.420 nan 0.000 0.215 121 P C 1.932 179.345 177.300 0.187 0.000 1.153 121 P CA 1.131 64.293 63.100 0.103 0.000 0.853 121 P CB 0.040 31.755 31.700 0.025 0.000 0.788 122 V N -0.305 119.719 119.914 0.184 0.000 2.332 122 V HA -0.233 3.937 4.120 0.084 0.000 0.248 122 V C 2.414 178.621 176.094 0.188 0.000 1.055 122 V CA 1.720 64.126 62.300 0.175 0.000 1.038 122 V CB -1.307 30.623 31.823 0.178 0.000 0.651 122 V HN 0.061 nan 8.190 nan 0.000 0.450 123 L N -0.547 120.805 121.223 0.214 0.000 2.017 123 L HA -0.126 4.265 4.340 0.084 0.000 0.208 123 L C 2.175 179.129 176.870 0.141 0.000 1.073 123 L CA 2.031 56.968 54.840 0.162 0.000 0.745 123 L CB -0.771 41.379 42.059 0.152 0.000 0.894 123 L HN 0.228 nan 8.230 nan 0.000 0.432 124 F N 0.086 120.083 119.950 0.078 0.000 2.134 124 F HA -0.216 4.362 4.527 0.084 0.000 0.299 124 F C 2.514 178.376 175.800 0.104 0.000 1.097 124 F CA 1.891 59.934 58.000 0.073 0.000 1.264 124 F CB -0.905 38.123 39.000 0.046 0.000 1.001 124 F HN 0.311 nan 8.300 nan 0.000 0.479 125 N N 0.090 118.968 118.700 0.297 0.000 2.120 125 N HA -0.198 4.593 4.740 0.084 0.000 0.188 125 N C 1.763 177.513 175.510 0.400 0.000 1.024 125 N CA 1.483 54.704 53.050 0.286 0.000 0.852 125 N CB -0.217 38.413 38.487 0.240 0.000 1.003 125 N HN 0.338 nan 8.380 nan 0.000 0.424 126 Q N -0.964 118.996 119.800 0.267 0.000 2.096 126 Q HA -0.109 4.282 4.340 0.084 0.000 0.204 126 Q C 1.313 177.476 176.000 0.271 0.000 0.982 126 Q CA 1.206 57.127 55.803 0.196 0.000 0.850 126 Q CB 0.050 28.829 28.738 0.068 0.000 0.901 126 Q HN 0.493 nan 8.270 nan 0.000 0.422 127 Q N -0.098 119.805 119.800 0.172 0.000 2.384 127 Q HA 0.094 4.485 4.340 0.084 0.000 0.207 127 Q C -0.274 175.779 176.000 0.088 0.000 0.904 127 Q CA 0.297 56.156 55.803 0.094 0.000 0.933 127 Q CB 0.769 29.480 28.738 -0.045 0.000 1.077 127 Q HN 0.367 nan 8.270 nan 0.000 0.522 128 E N 1.575 121.842 120.200 0.113 0.000 2.052 128 E HA 0.147 4.548 4.350 0.084 0.000 0.283 128 E C -0.426 176.146 176.600 -0.048 0.000 1.071 128 E CA -0.262 56.158 56.400 0.033 0.000 0.851 128 E CB 0.836 30.559 29.700 0.039 0.000 1.066 128 E HN 0.029 nan 8.360 nan 0.000 0.396 129 I N 6.155 126.692 120.570 -0.055 0.000 2.421 129 I HA 0.128 4.349 4.170 0.084 0.000 0.291 129 I C -1.678 174.274 176.117 -0.275 0.000 1.089 129 I CA -2.153 59.071 61.300 -0.127 0.000 1.354 129 I CB -0.600 37.390 38.000 -0.018 0.000 1.413 129 I HN 0.303 nan 8.210 nan 0.000 0.513 130 P HA 0.273 nan 4.420 nan 0.000 0.279 130 P C -0.376 176.756 177.300 -0.281 0.000 1.282 130 P CA -0.697 62.140 63.100 -0.439 0.000 0.788 130 P CB 0.631 31.920 31.700 -0.686 0.000 1.139 131 E N -0.416 119.652 120.200 -0.219 0.000 2.376 131 E HA 0.337 4.737 4.350 0.084 0.000 0.266 131 E C -0.142 176.367 176.600 -0.151 0.000 1.009 131 E CA -0.369 55.940 56.400 -0.152 0.000 0.902 131 E CB 0.367 29.995 29.700 -0.119 0.000 0.972 131 E HN 0.435 nan 8.360 nan 0.000 0.439 132 A N 3.691 126.440 122.820 -0.117 0.000 2.409 132 A HA 0.028 4.398 4.320 0.084 0.000 0.267 132 A C 0.335 177.866 177.584 -0.089 0.000 1.127 132 A CA -0.426 51.545 52.037 -0.110 0.000 0.795 132 A CB 0.311 19.257 19.000 -0.090 0.000 1.061 132 A HN 0.628 nan 8.150 nan 0.000 0.502 133 D N 1.035 121.375 120.400 -0.101 0.000 2.183 133 D HA 0.070 4.761 4.640 0.084 0.000 0.205 133 D C 0.155 176.431 176.300 -0.040 0.000 0.962 133 D CA 1.398 55.357 54.000 -0.068 0.000 0.849 133 D CB 0.231 40.981 40.800 -0.084 0.000 0.978 133 D HN 0.270 nan 8.370 nan 0.000 0.488 134 V N 0.563 120.428 119.914 -0.081 0.000 2.638 134 V HA 0.345 4.515 4.120 0.084 0.000 0.306 134 V C -0.288 175.753 176.094 -0.088 0.000 1.052 134 V CA -0.630 61.647 62.300 -0.038 0.000 0.885 134 V CB 2.329 34.098 31.823 -0.090 0.000 0.999 134 V HN -0.154 nan 8.190 nan 0.000 0.424 135 T N 3.900 118.427 114.554 -0.044 0.000 2.792 135 T HA 0.687 5.087 4.350 0.084 0.000 0.280 135 T C -0.618 173.976 174.700 -0.177 0.000 0.990 135 T CA -0.426 61.615 62.100 -0.100 0.000 0.960 135 T CB 1.622 70.458 68.868 -0.054 0.000 0.939 135 T HN 0.393 nan 8.240 nan 0.000 0.439 136 V N 3.518 123.273 119.914 -0.265 0.000 2.588 136 V HA 0.528 4.699 4.120 0.084 0.000 0.304 136 V C -0.126 175.814 176.094 -0.257 0.000 1.042 136 V CA -1.028 61.039 62.300 -0.388 0.000 0.877 136 V CB 2.034 33.551 31.823 -0.509 0.000 0.996 136 V HN 0.731 nan 8.190 nan 0.000 0.425 137 K N 3.558 123.840 120.400 -0.195 0.000 2.265 137 K HA 0.710 5.080 4.320 0.084 0.000 0.267 137 K C -1.397 175.079 176.600 -0.205 0.000 0.994 137 K CA -0.381 55.805 56.287 -0.167 0.000 0.860 137 K CB 1.669 34.113 32.500 -0.092 0.000 1.099 137 K HN 0.527 nan 8.250 nan 0.000 0.448 138 V N 3.419 123.154 119.914 -0.298 0.000 2.459 138 V HA 0.359 4.530 4.120 0.084 0.000 0.295 138 V C -0.381 175.581 176.094 -0.220 0.000 1.029 138 V CA -0.667 61.389 62.300 -0.406 0.000 0.874 138 V CB 1.835 33.201 31.823 -0.761 0.000 0.985 138 V HN 0.824 nan 8.190 nan 0.000 0.438 139 T N 3.180 117.645 114.554 -0.150 0.000 2.824 139 T HA 0.578 4.979 4.350 0.084 0.000 0.282 139 T C 0.284 174.834 174.700 -0.251 0.000 0.993 139 T CA -0.420 61.558 62.100 -0.204 0.000 0.967 139 T CB 1.629 70.314 68.868 -0.306 0.000 0.960 139 T HN 0.942 nan 8.240 nan 0.000 0.441 140 G N 2.086 110.631 108.800 -0.425 0.000 2.338 140 G HA2 0.578 4.589 3.960 0.084 0.000 0.298 140 G HA3 0.578 4.589 3.960 0.084 0.000 0.298 140 G C -1.395 172.708 174.900 -1.328 0.000 1.140 140 G CA -0.228 44.219 45.100 -1.089 0.000 0.860 140 G HN 0.570 nan 8.290 nan 0.000 0.470 141 Y N -0.292 119.145 120.300 -1.438 0.000 2.602 141 Y HA 0.383 4.984 4.550 0.084 0.000 0.342 141 Y C 0.519 175.716 175.900 -1.170 0.000 1.029 141 Y CA -0.924 56.482 58.100 -1.156 0.000 1.080 141 Y CB 1.881 39.449 38.460 -1.487 0.000 1.284 141 Y HN 0.412 nan 8.280 nan 0.000 0.485 142 Q N 1.980 121.356 119.800 -0.706 0.000 2.344 142 Q HA 0.137 4.528 4.340 0.084 0.000 0.253 142 Q C -1.389 174.254 176.000 -0.594 0.000 1.050 142 Q CA 0.076 55.089 55.803 -1.317 0.000 0.912 142 Q CB 0.594 28.201 28.738 -1.884 0.000 1.258 142 Q HN 0.517 nan 8.270 nan 0.000 0.443 143 W N 5.524 126.946 121.300 0.203 0.000 2.492 143 W HA 0.261 4.972 4.660 0.084 0.000 0.287 143 W C -0.955 175.629 176.519 0.109 0.000 1.008 143 W CA -0.645 56.740 57.345 0.067 0.000 1.557 143 W CB 0.497 30.057 29.460 0.166 0.000 1.419 143 W HN 0.602 nan 8.180 nan 0.000 0.408 144 Y N -0.801 119.380 120.300 -0.198 0.000 2.774 144 Y HA 0.571 5.171 4.550 0.084 0.000 0.346 144 Y C -1.846 173.781 175.900 -0.455 0.000 1.222 144 Y CA -2.486 55.430 58.100 -0.307 0.000 1.088 144 Y CB 0.450 38.553 38.460 -0.595 0.000 1.354 144 Y HN 0.051 nan 8.280 nan 0.000 0.455 145 W N 0.816 122.148 121.300 0.055 0.000 2.606 145 W HA 0.752 5.462 4.660 0.084 0.000 0.332 145 W C 0.065 176.583 176.519 -0.002 0.000 1.052 145 W CA -0.977 56.344 57.345 -0.039 0.000 1.223 145 W CB 2.440 31.890 29.460 -0.016 0.000 1.383 145 W HN 0.902 nan 8.180 nan 0.000 0.524 146 G N 1.587 110.483 108.800 0.161 0.000 2.415 146 G HA2 0.648 4.659 3.960 0.084 0.000 0.327 146 G HA3 0.648 4.659 3.960 0.084 0.000 0.327 146 G C -2.169 172.550 174.900 -0.302 0.000 1.182 146 G CA -0.528 44.624 45.100 0.087 0.000 0.924 146 G HN 0.401 nan 8.290 nan 0.000 0.470 147 Y N 0.125 120.318 120.300 -0.178 0.000 2.409 147 Y HA 0.533 5.134 4.550 0.084 0.000 0.343 147 Y C 0.277 176.045 175.900 -0.221 0.000 0.973 147 Y CA -0.841 57.077 58.100 -0.303 0.000 1.064 147 Y CB 2.645 40.790 38.460 -0.525 0.000 1.207 147 Y HN 0.577 nan 8.280 nan 0.000 0.452 148 E N 2.341 122.575 120.200 0.058 0.000 2.234 148 E HA 0.383 4.784 4.350 0.084 0.000 0.266 148 E C -2.042 174.668 176.600 0.183 0.000 0.877 148 E CA -0.873 55.620 56.400 0.154 0.000 0.758 148 E CB 1.070 30.822 29.700 0.087 0.000 1.170 148 E HN 0.602 nan 8.360 nan 0.000 0.415 149 Y N 5.475 125.852 120.300 0.129 0.000 2.593 149 Y HA 0.255 4.855 4.550 0.084 0.000 0.331 149 Y C -1.639 174.320 175.900 0.099 0.000 0.986 149 Y CA -2.398 55.786 58.100 0.140 0.000 1.262 149 Y CB 1.190 39.780 38.460 0.216 0.000 1.098 149 Y HN 0.504 nan 8.280 nan 0.000 0.506 150 P HA -0.144 nan 4.420 nan 0.000 0.218 150 P C 0.615 177.985 177.300 0.116 0.000 1.149 150 P CA 1.396 64.567 63.100 0.118 0.000 0.817 150 P CB 0.637 32.376 31.700 0.064 0.000 0.785 151 D N -0.111 120.368 120.400 0.130 0.000 2.264 151 D HA -0.097 4.593 4.640 0.084 0.000 0.208 151 D C 1.495 177.860 176.300 0.108 0.000 0.966 151 D CA 1.004 55.070 54.000 0.110 0.000 0.864 151 D CB -0.045 40.825 40.800 0.117 0.000 0.933 151 D HN 0.276 nan 8.370 nan 0.000 0.499 152 E N 0.117 120.403 120.200 0.145 0.000 2.526 152 E HA 0.036 4.436 4.350 0.084 0.000 0.208 152 E C -0.086 176.561 176.600 0.078 0.000 0.997 152 E CA -0.046 56.403 56.400 0.081 0.000 0.961 152 E CB 0.399 30.133 29.700 0.057 0.000 1.030 152 E HN 0.332 nan 8.360 nan 0.000 0.483 153 E N 0.899 121.172 120.200 0.122 0.000 2.269 153 E HA -0.215 4.186 4.350 0.084 0.000 0.223 153 E C -0.283 176.404 176.600 0.145 0.000 1.244 153 E CA 0.420 56.899 56.400 0.132 0.000 0.713 153 E CB -1.651 28.122 29.700 0.123 0.000 1.178 153 E HN 0.329 nan 8.360 nan 0.000 0.370 154 I N 0.599 121.264 120.570 0.158 0.000 2.441 154 I HA 0.346 4.567 4.170 0.084 0.000 0.295 154 I C 0.192 176.480 176.117 0.286 0.000 0.994 154 I CA -0.594 60.800 61.300 0.157 0.000 1.144 154 I CB 1.937 39.887 38.000 -0.082 0.000 1.314 154 I HN 0.022 nan 8.210 nan 0.000 0.445 155 S N 6.805 122.704 115.700 0.331 0.000 2.546 155 S HA 0.827 5.348 4.470 0.084 0.000 0.272 155 S C -1.104 173.761 174.600 0.443 0.000 1.140 155 S CA -0.474 57.905 58.200 0.298 0.000 0.920 155 S CB 1.067 64.392 63.200 0.209 0.000 1.083 155 S HN 0.507 nan 8.310 nan 0.000 0.476 156 F N 0.862 121.010 119.950 0.330 0.000 2.741 156 F HA 0.854 5.432 4.527 0.084 0.000 0.311 156 F C -1.200 174.827 175.800 0.378 0.000 1.149 156 F CA -1.059 57.143 58.000 0.337 0.000 0.930 156 F CB 0.639 39.865 39.000 0.377 0.000 1.312 156 F HN 0.390 nan 8.300 nan 0.000 0.450 157 E N 0.309 120.829 120.200 0.534 0.000 2.221 157 E HA 0.635 5.036 4.350 0.084 0.000 0.268 157 E C -1.346 175.561 176.600 0.512 0.000 0.933 157 E CA -1.086 55.534 56.400 0.365 0.000 0.809 157 E CB 1.971 31.724 29.700 0.087 0.000 1.190 157 E HN 0.667 nan 8.360 nan 0.000 0.406 158 S N 1.762 117.683 115.700 0.368 0.000 2.756 158 S HA 0.492 5.012 4.470 0.084 0.000 0.303 158 S C -1.694 173.071 174.600 0.275 0.000 1.135 158 S CA -0.553 57.951 58.200 0.507 0.000 1.066 158 S CB -0.079 63.608 63.200 0.812 0.000 1.008 158 S HN 0.387 nan 8.310 nan 0.000 0.482 159 Y N 2.465 122.994 120.300 0.382 0.000 2.487 159 Y HA 0.482 5.083 4.550 0.084 0.000 0.337 159 Y C 0.608 176.672 175.900 0.274 0.000 1.076 159 Y CA -1.086 57.201 58.100 0.311 0.000 1.115 159 Y CB 1.203 39.779 38.460 0.193 0.000 1.235 159 Y HN 0.557 nan 8.280 nan 0.000 0.468 160 M N 3.092 122.932 119.600 0.400 0.000 2.248 160 M HA 0.189 4.719 4.480 0.084 0.000 0.345 160 M C -0.698 175.750 176.300 0.246 0.000 1.243 160 M CA 0.253 55.710 55.300 0.261 0.000 1.090 160 M CB 0.188 32.906 32.600 0.197 0.000 1.683 160 M HN 0.588 nan 8.290 nan 0.000 0.450 161 I N 5.196 125.891 120.570 0.209 0.000 2.581 161 I HA 0.078 4.299 4.170 0.084 0.000 0.285 161 I C 1.161 177.439 176.117 0.269 0.000 1.129 161 I CA 0.986 62.417 61.300 0.218 0.000 1.397 161 I CB 0.059 38.189 38.000 0.216 0.000 1.399 161 I HN 1.085 nan 8.210 nan 0.000 0.537 162 G N 3.773 112.703 108.800 0.217 0.000 2.231 162 G HA2 -0.236 3.775 3.960 0.084 0.000 0.206 162 G HA3 -0.236 3.775 3.960 0.084 0.000 0.206 162 G C 0.294 175.269 174.900 0.125 0.000 0.996 162 G CA 0.003 45.240 45.100 0.227 0.000 0.645 162 G HN 0.696 nan 8.290 nan 0.000 0.498 163 S N 0.849 116.626 115.700 0.128 0.000 2.584 163 S HA 0.526 5.046 4.470 0.084 0.000 0.270 163 S C -0.794 173.836 174.600 0.050 0.000 1.346 163 S CA -0.256 58.005 58.200 0.102 0.000 1.018 163 S CB 1.845 65.178 63.200 0.222 0.000 0.899 163 S HN 0.015 nan 8.310 nan 0.000 0.542 164 P HA -0.123 nan 4.420 nan 0.000 0.216 164 P C 1.587 178.861 177.300 -0.043 0.000 1.150 164 P CA 1.962 65.065 63.100 0.004 0.000 0.843 164 P CB -0.293 31.425 31.700 0.030 0.000 0.787 165 A N -0.500 122.262 122.820 -0.095 0.000 1.986 165 A HA -0.198 4.173 4.320 0.084 0.000 0.220 165 A C 2.011 179.457 177.584 -0.229 0.000 1.171 165 A CA 2.456 54.300 52.037 -0.320 0.000 0.640 165 A CB -1.833 16.616 19.000 -0.919 0.000 0.811 165 A HN 0.378 nan 8.150 nan 0.000 0.451 166 T N -5.116 109.379 114.554 -0.098 0.000 3.145 166 T HA 0.450 4.851 4.350 0.084 0.000 0.255 166 T C 1.180 175.871 174.700 -0.015 0.000 1.039 166 T CA 0.942 63.023 62.100 -0.033 0.000 0.928 166 T CB 0.183 69.079 68.868 0.046 0.000 1.029 166 T HN 1.710 nan 8.240 nan 0.000 0.554 167 G N -0.122 108.660 108.800 -0.030 0.000 2.175 167 G HA2 -0.037 3.973 3.960 0.084 0.000 0.244 167 G HA3 -0.037 3.973 3.960 0.084 0.000 0.244 167 G C 0.423 175.314 174.900 -0.016 0.000 0.982 167 G CA -0.254 44.833 45.100 -0.022 0.000 0.641 167 G HN 1.029 nan 8.290 nan 0.000 0.527 168 G N -0.262 108.533 108.800 -0.007 0.000 2.642 168 G HA2 0.609 4.620 3.960 0.084 0.000 0.291 168 G HA3 0.609 4.620 3.960 0.084 0.000 0.291 168 G C -0.094 174.789 174.900 -0.029 0.000 1.345 168 G CA 0.438 45.531 45.100 -0.013 0.000 1.043 168 G HN 0.684 nan 8.290 nan 0.000 0.528 169 D N -1.908 118.462 120.400 -0.050 0.000 2.952 169 D HA 0.130 4.820 4.640 0.084 0.000 0.373 169 D C 0.232 176.435 176.300 -0.162 0.000 1.360 169 D CA -0.870 53.079 54.000 -0.086 0.000 0.788 169 D CB -0.498 40.262 40.800 -0.066 0.000 1.192 169 D HN 0.236 nan 8.370 nan 0.000 0.462 170 N N 0.910 119.500 118.700 -0.182 0.000 2.776 170 N HA -0.192 4.598 4.740 0.084 0.000 0.250 170 N C -0.544 174.900 175.510 -0.110 0.000 1.112 170 N CA 1.083 53.889 53.050 -0.407 0.000 0.733 170 N CB -1.063 36.683 38.487 -1.235 0.000 1.097 170 N HN 0.759 nan 8.380 nan 0.000 0.558 171 R N -1.819 118.720 120.500 0.065 0.000 2.836 171 R HA 0.664 5.054 4.340 0.084 0.000 0.269 171 R C -0.076 176.009 176.300 -0.359 0.000 1.010 171 R CA -1.062 55.062 56.100 0.040 0.000 0.930 171 R CB 0.791 31.072 30.300 -0.031 0.000 1.218 171 R HN -0.063 nan 8.270 nan 0.000 0.473 172 M N 2.182 121.409 119.600 -0.622 0.000 2.245 172 M HA 0.241 4.772 4.480 0.084 0.000 0.344 172 M C -0.858 175.230 176.300 -0.353 0.000 1.170 172 M CA 0.748 55.596 55.300 -0.752 0.000 1.135 172 M CB 0.710 32.977 32.600 -0.554 0.000 1.574 172 M HN 0.858 nan 8.290 nan 0.000 0.452 173 S N 3.913 119.436 115.700 -0.296 0.000 2.588 173 S HA 0.683 5.204 4.470 0.084 0.000 0.269 173 S C -2.642 171.879 174.600 -0.130 0.000 1.157 173 S CA -1.010 57.091 58.200 -0.165 0.000 0.824 173 S CB 1.139 64.264 63.200 -0.125 0.000 1.126 173 S HN 0.526 nan 8.310 nan 0.000 0.464 174 P HA -0.070 nan 4.420 nan 0.000 0.216 174 P C 1.341 178.611 177.300 -0.050 0.000 1.150 174 P CA 1.309 64.372 63.100 -0.060 0.000 0.837 174 P CB 0.108 31.782 31.700 -0.044 0.000 0.786 175 E N -0.310 119.861 120.200 -0.048 0.000 2.051 175 E HA -0.147 4.253 4.350 0.084 0.000 0.192 175 E C 1.850 178.433 176.600 -0.028 0.000 0.991 175 E CA 1.168 57.549 56.400 -0.031 0.000 0.799 175 E CB -0.380 29.305 29.700 -0.026 0.000 0.748 175 E HN -0.075 nan 8.360 nan 0.000 0.449 176 V N 1.303 121.181 119.914 -0.059 0.000 2.332 176 V HA -0.282 3.889 4.120 0.084 0.000 0.248 176 V C 2.425 178.498 176.094 -0.036 0.000 1.055 176 V CA 2.340 64.606 62.300 -0.057 0.000 1.038 176 V CB -0.615 31.101 31.823 -0.179 0.000 0.651 176 V HN 0.398 nan 8.190 nan 0.000 0.450 177 E N -0.380 119.778 120.200 -0.069 0.000 2.077 177 E HA -0.311 4.089 4.350 0.084 0.000 0.193 177 E C 2.245 178.853 176.600 0.013 0.000 0.989 177 E CA 1.506 57.887 56.400 -0.031 0.000 0.800 177 E CB -0.100 29.571 29.700 -0.048 0.000 0.746 177 E HN 0.531 nan 8.360 nan 0.000 0.452 178 Q N 0.605 120.408 119.800 0.005 0.000 2.084 178 Q HA -0.173 4.218 4.340 0.084 0.000 0.202 178 Q C 2.011 178.035 176.000 0.040 0.000 0.978 178 Q CA 1.847 57.661 55.803 0.018 0.000 0.844 178 Q CB -0.038 28.704 28.738 0.006 0.000 0.898 178 Q HN 0.385 nan 8.270 nan 0.000 0.426 179 Q N -0.632 119.197 119.800 0.049 0.000 2.084 179 Q HA -0.139 4.251 4.340 0.084 0.000 0.202 179 Q C 2.083 178.163 176.000 0.134 0.000 0.978 179 Q CA 1.363 57.215 55.803 0.082 0.000 0.844 179 Q CB -0.121 28.669 28.738 0.086 0.000 0.898 179 Q HN 0.376 nan 8.270 nan 0.000 0.426 180 L N 0.029 121.343 121.223 0.150 0.000 2.046 180 L HA -0.205 4.185 4.340 0.084 0.000 0.208 180 L C 2.258 179.251 176.870 0.205 0.000 1.077 180 L CA 0.989 55.975 54.840 0.243 0.000 0.747 180 L CB -0.346 41.839 42.059 0.210 0.000 0.896 180 L HN 0.241 nan 8.230 nan 0.000 0.432 181 I N -0.311 120.326 120.570 0.111 0.000 2.142 181 I HA -0.276 3.945 4.170 0.084 0.000 0.240 181 I C 2.443 178.575 176.117 0.025 0.000 1.078 181 I CA 1.363 62.700 61.300 0.061 0.000 1.343 181 I CB -0.341 37.683 38.000 0.040 0.000 1.046 181 I HN 0.248 nan 8.210 nan 0.000 0.405 182 E N 0.845 121.065 120.200 0.033 0.000 2.171 182 E HA -0.233 4.168 4.350 0.084 0.000 0.197 182 E C 2.039 178.636 176.600 -0.005 0.000 0.997 182 E CA 1.335 57.745 56.400 0.016 0.000 0.810 182 E CB -0.210 29.508 29.700 0.031 0.000 0.738 182 E HN 0.547 nan 8.360 nan 0.000 0.467 183 A N -0.079 122.748 122.820 0.012 0.000 2.251 183 A HA 0.299 4.670 4.320 0.084 0.000 0.209 183 A C 1.619 178.969 177.584 -0.391 0.000 1.187 183 A CA 0.762 52.772 52.037 -0.044 0.000 0.823 183 A CB 0.065 19.179 19.000 0.190 0.000 0.846 183 A HN 0.328 nan 8.150 nan 0.000 0.486 184 G N -2.638 105.953 108.800 -0.348 0.000 2.148 184 G HA2 -0.212 3.799 3.960 0.084 0.000 0.203 184 G HA3 -0.212 3.799 3.960 0.084 0.000 0.203 184 G C -0.067 174.546 174.900 -0.478 0.000 0.993 184 G CA 0.266 45.104 45.100 -0.436 0.000 0.661 184 G HN 0.414 nan 8.290 nan 0.000 0.518 185 Y N 0.588 120.935 120.300 0.080 0.000 2.914 185 Y HA 0.839 5.440 4.550 0.084 0.000 0.324 185 Y C 0.917 176.857 175.900 0.066 0.000 1.280 185 Y CA -0.567 57.589 58.100 0.093 0.000 1.133 185 Y CB 0.884 39.421 38.460 0.128 0.000 1.395 185 Y HN 0.592 nan 8.280 nan 0.000 0.645 186 S N -0.810 115.048 115.700 0.264 0.000 2.720 186 S HA 0.375 4.895 4.470 0.084 0.000 0.287 186 S C 0.460 175.136 174.600 0.127 0.000 1.168 186 S CA -0.810 57.477 58.200 0.145 0.000 0.832 186 S CB 1.719 64.981 63.200 0.103 0.000 1.166 186 S HN 0.740 nan 8.310 nan 0.000 0.493 187 R N 0.153 120.700 120.500 0.079 0.000 2.193 187 R HA -0.081 4.310 4.340 0.084 0.000 0.229 187 R C 0.264 176.616 176.300 0.086 0.000 1.110 187 R CA 1.846 57.984 56.100 0.063 0.000 0.988 187 R CB -0.833 29.473 30.300 0.011 0.000 0.871 187 R HN 0.583 nan 8.270 nan 0.000 0.458 188 D N 1.192 121.633 120.400 0.068 0.000 2.219 188 D HA -0.113 4.578 4.640 0.084 0.000 0.205 188 D C 0.835 177.140 176.300 0.008 0.000 0.970 188 D CA 1.104 55.133 54.000 0.048 0.000 0.851 188 D CB -0.004 40.821 40.800 0.042 0.000 0.943 188 D HN 0.413 nan 8.370 nan 0.000 0.488 189 E N -0.447 119.749 120.200 -0.007 0.000 2.476 189 E HA 0.066 4.467 4.350 0.084 0.000 0.191 189 E C 0.042 176.512 176.600 -0.217 0.000 1.064 189 E CA -0.391 55.887 56.400 -0.204 0.000 0.866 189 E CB -0.288 29.266 29.700 -0.243 0.000 0.952 189 E HN 0.148 nan 8.360 nan 0.000 0.492 190 F N 0.890 120.742 119.950 -0.162 0.000 2.608 190 F HA 0.014 4.591 4.527 0.084 0.000 0.380 190 F C 0.941 176.660 175.800 -0.134 0.000 1.083 190 F CA 0.336 58.263 58.000 -0.121 0.000 1.266 190 F CB 0.197 39.165 39.000 -0.054 0.000 1.076 190 F HN 0.068 nan 8.300 nan 0.000 0.574 191 L N 3.192 123.845 121.223 -0.950 0.000 4.110 191 L HA -0.351 4.040 4.340 0.084 0.000 0.404 191 L C 1.059 177.670 176.870 -0.431 0.000 0.763 191 L CA 0.846 55.265 54.840 -0.702 0.000 2.413 191 L CB -1.603 40.114 42.059 -0.571 0.000 1.244 191 L HN 0.671 nan 8.230 nan 0.000 0.614 192 L N -0.530 120.375 121.223 -0.530 0.000 2.349 192 L HA 0.417 4.808 4.340 0.084 0.000 0.200 192 L C 1.500 177.984 176.870 -0.643 0.000 1.064 192 L CA 0.741 55.154 54.840 -0.711 0.000 0.821 192 L CB 0.044 41.319 42.059 -1.308 0.000 1.027 192 L HN 0.266 nan 8.230 nan 0.000 0.476 193 A N 0.857 123.279 122.820 -0.663 0.000 2.440 193 A HA 0.424 4.795 4.320 0.084 0.000 0.251 193 A C 0.281 177.831 177.584 -0.057 0.000 1.089 193 A CA 0.052 51.831 52.037 -0.430 0.000 0.779 193 A CB -0.165 18.407 19.000 -0.714 0.000 1.022 193 A HN 0.355 nan 8.150 nan 0.000 0.492 194 T N -0.573 114.053 114.554 0.119 0.000 2.950 194 T HA 0.477 4.878 4.350 0.084 0.000 0.288 194 T C 0.670 175.562 174.700 0.320 0.000 1.035 194 T CA -0.023 62.233 62.100 0.260 0.000 1.028 194 T CB 1.474 70.548 68.868 0.343 0.000 1.109 194 T HN 0.637 nan 8.240 nan 0.000 0.514 195 D N 0.707 121.312 120.400 0.341 0.000 2.144 195 D HA -0.051 4.639 4.640 0.084 0.000 0.200 195 D C 0.981 177.470 176.300 0.314 0.000 0.978 195 D CA 1.238 55.426 54.000 0.315 0.000 0.833 195 D CB -0.803 40.171 40.800 0.290 0.000 0.961 195 D HN 0.760 nan 8.370 nan 0.000 0.470 196 T N -2.656 112.118 114.554 0.367 0.000 2.912 196 T HA 0.771 5.172 4.350 0.084 0.000 0.288 196 T C -0.471 174.449 174.700 0.367 0.000 1.030 196 T CA -0.730 61.570 62.100 0.333 0.000 1.020 196 T CB 2.284 71.354 68.868 0.338 0.000 1.056 196 T HN 0.297 nan 8.240 nan 0.000 0.480 197 A N 2.816 125.797 122.820 0.269 0.000 2.356 197 A HA 0.743 5.114 4.320 0.084 0.000 0.323 197 A C -0.085 177.589 177.584 0.150 0.000 1.119 197 A CA -1.134 51.025 52.037 0.202 0.000 0.790 197 A CB 1.383 20.462 19.000 0.131 0.000 1.273 197 A HN 1.084 nan 8.150 nan 0.000 0.452 198 M N 3.031 122.634 119.600 0.005 0.000 2.220 198 M HA 0.404 4.934 4.480 0.084 0.000 0.343 198 M C -1.432 174.840 176.300 -0.047 0.000 1.470 198 M CA -0.020 55.263 55.300 -0.028 0.000 1.161 198 M CB -0.159 32.288 32.600 -0.256 0.000 1.737 198 M HN 0.381 nan 8.290 nan 0.000 0.464 199 V N 6.734 126.458 119.914 -0.317 0.000 2.427 199 V HA 0.653 4.824 4.120 0.084 0.000 0.286 199 V C -0.217 175.767 176.094 -0.184 0.000 1.034 199 V CA -0.576 61.412 62.300 -0.520 0.000 0.893 199 V CB 1.416 32.359 31.823 -1.466 0.000 0.982 199 V HN 0.748 nan 8.190 nan 0.000 0.452 200 V N 3.006 122.838 119.914 -0.136 0.000 3.049 200 V HA 0.773 4.943 4.120 0.084 0.000 0.309 200 V C -2.902 172.984 176.094 -0.347 0.000 1.148 200 V CA -2.504 59.614 62.300 -0.304 0.000 0.990 200 V CB 2.495 34.253 31.823 -0.108 0.000 1.039 200 V HN 0.661 nan 8.190 nan 0.000 0.430 201 P HA 0.240 nan 4.420 nan 0.000 0.279 201 P C -0.028 177.185 177.300 -0.145 0.000 1.239 201 P CA 0.013 62.952 63.100 -0.269 0.000 0.789 201 P CB 1.770 33.301 31.700 -0.281 0.000 0.933 202 V N 4.198 124.081 119.914 -0.052 0.000 2.872 202 V HA -0.030 4.141 4.120 0.084 0.000 0.307 202 V C 0.944 177.011 176.094 -0.045 0.000 1.072 202 V CA 0.594 62.877 62.300 -0.028 0.000 1.148 202 V CB -0.921 30.913 31.823 0.018 0.000 0.954 202 V HN 0.753 nan 8.190 nan 0.000 0.490 203 N N 2.582 121.252 118.700 -0.049 0.000 2.741 203 N HA -0.136 4.655 4.740 0.084 0.000 0.250 203 N C -0.575 174.898 175.510 -0.062 0.000 1.115 203 N CA 0.994 54.017 53.050 -0.044 0.000 0.724 203 N CB -0.670 37.804 38.487 -0.022 0.000 1.090 203 N HN 0.647 nan 8.380 nan 0.000 0.558 204 K N 0.386 120.724 120.400 -0.103 0.000 2.316 204 K HA 0.377 4.747 4.320 0.084 0.000 0.251 204 K C -0.067 176.428 176.600 -0.174 0.000 0.934 204 K CA -0.403 55.809 56.287 -0.126 0.000 0.802 204 K CB 1.428 33.841 32.500 -0.145 0.000 1.171 204 K HN -0.128 nan 8.250 nan 0.000 0.426 205 T N 1.807 116.270 114.554 -0.151 0.000 2.751 205 T HA 0.157 4.558 4.350 0.084 0.000 0.290 205 T C 0.201 174.746 174.700 -0.258 0.000 0.919 205 T CA -0.273 61.730 62.100 -0.162 0.000 1.136 205 T CB 0.062 68.838 68.868 -0.154 0.000 0.875 205 T HN 0.110 nan 8.240 nan 0.000 0.532 206 V N 5.244 124.879 119.914 -0.465 0.000 2.394 206 V HA 0.330 4.500 4.120 0.084 0.000 0.282 206 V C 0.217 176.068 176.094 -0.405 0.000 1.031 206 V CA -0.739 61.213 62.300 -0.580 0.000 0.881 206 V CB 1.574 32.730 31.823 -1.111 0.000 0.982 206 V HN 0.617 nan 8.190 nan 0.000 0.451 207 V N 6.044 125.820 119.914 -0.229 0.000 2.398 207 V HA 0.448 4.618 4.120 0.084 0.000 0.286 207 V C -0.116 175.892 176.094 -0.144 0.000 1.026 207 V CA -0.476 61.755 62.300 -0.116 0.000 0.868 207 V CB 1.852 33.630 31.823 -0.076 0.000 0.982 207 V HN 0.627 nan 8.190 nan 0.000 0.443 208 V N 5.395 125.241 119.914 -0.113 0.000 2.417 208 V HA 0.443 4.614 4.120 0.084 0.000 0.291 208 V C -0.272 175.724 176.094 -0.164 0.000 1.024 208 V CA -0.699 61.482 62.300 -0.197 0.000 0.861 208 V CB 1.649 33.290 31.823 -0.304 0.000 0.985 208 V HN 0.925 nan 8.190 nan 0.000 0.436 209 Q N 3.253 122.943 119.800 -0.183 0.000 2.325 209 Q HA 0.652 5.042 4.340 0.084 0.000 0.262 209 Q C -1.105 174.791 176.000 -0.172 0.000 0.968 209 Q CA -0.508 55.214 55.803 -0.135 0.000 0.877 209 Q CB 2.358 31.035 28.738 -0.101 0.000 1.253 209 Q HN 0.621 nan 8.270 nan 0.000 0.448 210 V N 1.903 121.740 119.914 -0.129 0.000 2.459 210 V HA 0.667 4.838 4.120 0.084 0.000 0.295 210 V C -0.065 175.999 176.094 -0.051 0.000 1.029 210 V CA -0.522 61.710 62.300 -0.114 0.000 0.874 210 V CB 1.764 33.549 31.823 -0.063 0.000 0.985 210 V HN 0.786 nan 8.190 nan 0.000 0.438 211 T N 2.500 117.022 114.554 -0.052 0.000 2.841 211 T HA 0.748 5.148 4.350 0.084 0.000 0.296 211 T C -0.267 174.387 174.700 -0.076 0.000 1.166 211 T CA 0.041 62.108 62.100 -0.055 0.000 1.007 211 T CB 1.959 70.778 68.868 -0.082 0.000 1.253 211 T HN 1.034 nan 8.240 nan 0.000 0.511 212 G N 0.057 108.802 108.800 -0.091 0.000 2.400 212 G HA2 0.614 4.624 3.960 0.084 0.000 0.333 212 G HA3 0.614 4.624 3.960 0.084 0.000 0.333 212 G C 0.597 175.350 174.900 -0.246 0.000 1.143 212 G CA -0.056 44.961 45.100 -0.138 0.000 0.914 212 G HN 0.904 nan 8.290 nan 0.000 0.480 213 A N 0.521 123.094 122.820 -0.412 0.000 2.115 213 A HA 0.303 4.674 4.320 0.084 0.000 0.211 213 A C 1.385 178.837 177.584 -0.220 0.000 1.169 213 A CA 1.725 53.517 52.037 -0.409 0.000 0.787 213 A CB 0.149 18.663 19.000 -0.809 0.000 0.858 213 A HN 0.616 nan 8.150 nan 0.000 0.474 214 D N -1.803 118.484 120.400 -0.188 0.000 2.900 214 D HA 0.249 4.940 4.640 0.084 0.000 0.175 214 D C 0.528 176.740 176.300 -0.147 0.000 1.476 214 D CA 0.841 54.755 54.000 -0.143 0.000 1.488 214 D CB -0.282 40.425 40.800 -0.155 0.000 1.426 214 D HN 0.470 nan 8.370 nan 0.000 0.295 215 V N -1.018 118.775 119.914 -0.201 0.000 3.204 215 V HA 0.597 4.768 4.120 0.084 0.000 0.316 215 V C -0.011 175.893 176.094 -0.318 0.000 1.160 215 V CA -1.392 60.756 62.300 -0.254 0.000 1.044 215 V CB 1.558 33.198 31.823 -0.304 0.000 1.136 215 V HN 0.166 nan 8.190 nan 0.000 0.455 216 I N 2.469 122.867 120.570 -0.286 0.000 2.496 216 I HA 0.334 4.555 4.170 0.084 0.000 0.285 216 I C 0.438 176.319 176.117 -0.393 0.000 1.080 216 I CA 0.130 61.299 61.300 -0.217 0.000 1.404 216 I CB -0.090 37.841 38.000 -0.114 0.000 1.403 216 I HN 0.676 nan 8.210 nan 0.000 0.539 217 H N 3.525 122.574 119.070 -0.034 0.000 2.858 217 H HA 0.553 5.159 4.556 0.084 0.000 0.318 217 H C -0.781 174.684 175.328 0.229 0.000 1.419 217 H CA -0.864 55.212 56.048 0.048 0.000 1.373 217 H CB 2.157 31.822 29.762 -0.162 0.000 1.915 217 H HN 0.439 nan 8.280 nan 0.000 0.704 218 S N 0.029 116.058 115.700 0.548 0.000 2.619 218 S HA 0.217 4.737 4.470 0.084 0.000 0.280 218 S C -1.836 173.070 174.600 0.510 0.000 1.150 218 S CA -0.685 57.791 58.200 0.460 0.000 0.978 218 S CB 0.725 64.081 63.200 0.260 0.000 1.041 218 S HN 0.496 nan 8.310 nan 0.000 0.485 219 W N 4.036 125.411 121.300 0.126 0.000 2.361 219 W HA 0.639 5.350 4.660 0.085 0.000 0.309 219 W C -0.083 176.357 176.519 -0.133 0.000 1.122 219 W CA 0.063 57.258 57.345 -0.250 0.000 1.208 219 W CB 1.524 30.686 29.460 -0.495 0.000 1.246 219 W HN 0.605 nan 8.180 nan 0.000 0.490 220 T N 4.218 118.424 114.554 -0.580 0.000 2.889 220 T HA 0.617 5.018 4.350 0.084 0.000 0.315 220 T C -2.016 172.244 174.700 -0.733 0.000 1.291 220 T CA -0.606 61.230 62.100 -0.441 0.000 1.028 220 T CB 1.106 69.863 68.868 -0.185 0.000 1.235 220 T HN 0.130 nan 8.240 nan 0.000 0.491 221 V N 6.311 125.896 119.914 -0.549 0.000 2.498 221 V HA 0.324 4.495 4.120 0.084 0.000 0.283 221 V C -1.920 173.924 176.094 -0.417 0.000 1.015 221 V CA -1.487 60.452 62.300 -0.601 0.000 0.867 221 V CB 1.561 32.840 31.823 -0.906 0.000 1.025 221 V HN 0.663 nan 8.190 nan 0.000 0.441 222 P HA -0.218 nan 4.420 nan 0.000 0.216 222 P C 1.621 178.832 177.300 -0.147 0.000 1.154 222 P CA 2.078 65.095 63.100 -0.138 0.000 0.865 222 P CB 0.327 31.992 31.700 -0.059 0.000 0.789 223 A N -1.956 120.703 122.820 -0.269 0.000 2.070 223 A HA -0.147 4.223 4.320 0.084 0.000 0.220 223 A C 1.479 178.938 177.584 -0.208 0.000 1.159 223 A CA 1.349 53.247 52.037 -0.232 0.000 0.656 223 A CB -1.339 17.540 19.000 -0.203 0.000 0.800 223 A HN 0.112 nan 8.150 nan 0.000 0.453 224 F N -1.304 118.428 119.950 -0.362 0.000 2.731 224 F HA 0.355 4.933 4.527 0.084 0.000 0.298 224 F C 1.811 177.420 175.800 -0.317 0.000 1.106 224 F CA -0.332 57.412 58.000 -0.427 0.000 1.329 224 F CB -0.719 37.886 39.000 -0.658 0.000 1.100 224 F HN 0.318 nan 8.300 nan 0.000 0.592 225 G N 1.509 110.257 108.800 -0.086 0.000 2.225 225 G HA2 -0.100 3.911 3.960 0.084 0.000 0.264 225 G HA3 -0.100 3.911 3.960 0.084 0.000 0.264 225 G C -0.143 174.708 174.900 -0.082 0.000 1.060 225 G CA 0.256 45.298 45.100 -0.098 0.000 0.833 225 G HN 0.594 nan 8.290 nan 0.000 0.498 226 V N -3.536 116.344 119.914 -0.057 0.000 2.823 226 V HA 0.996 5.167 4.120 0.084 0.000 0.312 226 V C -0.325 175.779 176.094 0.017 0.000 1.072 226 V CA -0.927 61.373 62.300 -0.000 0.000 0.937 226 V CB 2.266 34.147 31.823 0.097 0.000 1.013 226 V HN 0.730 nan 8.190 nan 0.000 0.430 227 K N 2.511 122.951 120.400 0.066 0.000 2.570 227 K HA 0.598 4.968 4.320 0.084 0.000 0.256 227 K C -1.877 174.793 176.600 0.117 0.000 0.939 227 K CA -0.451 55.887 56.287 0.084 0.000 0.833 227 K CB 2.242 34.769 32.500 0.045 0.000 1.318 227 K HN 0.918 nan 8.250 nan 0.000 0.433 228 Q N 2.659 122.559 119.800 0.166 0.000 2.268 228 Q HA 0.301 4.692 4.340 0.084 0.000 0.266 228 Q C -1.765 174.336 176.000 0.168 0.000 1.006 228 Q CA -0.491 55.398 55.803 0.143 0.000 0.824 228 Q CB 1.726 30.543 28.738 0.132 0.000 1.306 228 Q HN 0.607 nan 8.270 nan 0.000 0.424 229 D N 1.887 122.364 120.400 0.128 0.000 2.443 229 D HA 0.360 5.051 4.640 0.084 0.000 0.239 229 D C -0.533 175.851 176.300 0.141 0.000 1.136 229 D CA 0.396 54.479 54.000 0.138 0.000 0.879 229 D CB 0.981 41.831 40.800 0.082 0.000 1.195 229 D HN 0.546 nan 8.370 nan 0.000 0.443 230 A N 2.439 125.372 122.820 0.189 0.000 2.880 230 A HA 0.418 4.788 4.320 0.084 0.000 0.328 230 A C -0.392 177.234 177.584 0.071 0.000 1.440 230 A CA -0.660 51.477 52.037 0.166 0.000 1.068 230 A CB 0.043 19.240 19.000 0.328 0.000 1.163 230 A HN 0.309 nan 8.150 nan 0.000 0.510 231 V N 3.813 123.741 119.914 0.024 0.000 2.407 231 V HA 0.259 4.429 4.120 0.084 0.000 0.278 231 V C -2.252 173.818 176.094 -0.039 0.000 1.037 231 V CA -1.830 60.462 62.300 -0.014 0.000 0.900 231 V CB 1.249 33.066 31.823 -0.010 0.000 0.983 231 V HN 0.610 nan 8.190 nan 0.000 0.459 232 P HA 0.173 nan 4.420 nan 0.000 0.262 232 P C 1.006 178.274 177.300 -0.053 0.000 1.182 232 P CA 1.392 64.448 63.100 -0.072 0.000 0.761 232 P CB 0.540 32.192 31.700 -0.080 0.000 0.795 233 G N 2.231 111.000 108.800 -0.052 0.000 2.199 233 G HA2 -0.251 3.759 3.960 0.084 0.000 0.254 233 G HA3 -0.251 3.759 3.960 0.084 0.000 0.254 233 G C 0.177 175.058 174.900 -0.032 0.000 0.982 233 G CA -0.308 44.769 45.100 -0.038 0.000 0.632 233 G HN 0.585 nan 8.290 nan 0.000 0.529 234 R N -0.891 119.589 120.500 -0.033 0.000 2.686 234 R HA 0.693 5.084 4.340 0.084 0.000 0.286 234 R C -1.336 174.947 176.300 -0.029 0.000 0.969 234 R CA -0.917 55.167 56.100 -0.026 0.000 0.898 234 R CB 1.898 32.187 30.300 -0.018 0.000 1.183 234 R HN 0.142 nan 8.270 nan 0.000 0.456 235 L N 2.390 123.596 121.223 -0.027 0.000 2.316 235 L HA 0.627 5.017 4.340 0.084 0.000 0.280 235 L C -0.963 175.892 176.870 -0.025 0.000 1.006 235 L CA -0.106 54.715 54.840 -0.033 0.000 0.836 235 L CB 1.507 43.544 42.059 -0.037 0.000 1.221 235 L HN 0.801 nan 8.230 nan 0.000 0.418 236 A N 4.699 127.506 122.820 -0.021 0.000 2.320 236 A HA 0.822 5.193 4.320 0.084 0.000 0.334 236 A C -0.818 176.759 177.584 -0.013 0.000 1.147 236 A CA -0.581 51.451 52.037 -0.008 0.000 0.820 236 A CB 1.052 20.058 19.000 0.010 0.000 1.218 236 A HN 0.697 nan 8.150 nan 0.000 0.482 237 Q N -0.217 119.585 119.800 0.003 0.000 2.301 237 Q HA 0.653 5.044 4.340 0.084 0.000 0.267 237 Q C -1.243 174.788 176.000 0.052 0.000 1.035 237 Q CA -0.799 55.009 55.803 0.010 0.000 0.856 237 Q CB 2.302 31.046 28.738 0.010 0.000 1.337 237 Q HN 0.714 nan 8.270 nan 0.000 0.450 238 L N -1.999 119.267 121.223 0.071 0.000 2.403 238 L HA 0.773 5.163 4.340 0.084 0.000 0.253 238 L C -1.473 175.519 176.870 0.202 0.000 1.045 238 L CA -0.813 54.107 54.840 0.133 0.000 0.845 238 L CB 1.544 43.681 42.059 0.129 0.000 1.447 238 L HN 0.777 nan 8.230 nan 0.000 0.411 239 W N 1.175 122.502 121.300 0.045 0.000 3.033 239 W HA 0.813 5.524 4.660 0.085 0.000 0.336 239 W C -2.348 174.223 176.519 0.088 0.000 1.173 239 W CA -1.225 56.102 57.345 -0.029 0.000 1.185 239 W CB 1.253 30.661 29.460 -0.087 0.000 1.425 239 W HN 0.787 nan 8.180 nan 0.000 0.536 240 F N 0.486 120.399 119.950 -0.062 0.000 2.668 240 F HA 0.751 5.328 4.527 0.084 0.000 0.309 240 F C -1.461 174.280 175.800 -0.099 0.000 1.117 240 F CA -1.711 56.045 58.000 -0.406 0.000 0.951 240 F CB 1.790 40.472 39.000 -0.530 0.000 1.323 240 F HN 0.528 nan 8.300 nan 0.000 0.451 241 R N 2.390 122.893 120.500 0.005 0.000 2.435 241 R HA 0.802 5.193 4.340 0.084 0.000 0.308 241 R C -1.350 174.894 176.300 -0.093 0.000 0.975 241 R CA -0.681 55.401 56.100 -0.030 0.000 0.867 241 R CB 1.491 31.863 30.300 0.121 0.000 1.171 241 R HN 1.140 nan 8.270 nan 0.000 0.470 242 A N 3.392 126.118 122.820 -0.157 0.000 2.401 242 A HA 0.201 4.571 4.320 0.084 0.000 0.259 242 A C 0.154 177.675 177.584 -0.105 0.000 1.103 242 A CA -0.331 51.552 52.037 -0.257 0.000 0.789 242 A CB 0.556 19.356 19.000 -0.333 0.000 1.035 242 A HN 0.998 nan 8.150 nan 0.000 0.491 243 E N 0.457 120.617 120.200 -0.067 0.000 2.489 243 E HA 0.068 4.468 4.350 0.084 0.000 0.204 243 E C 0.152 176.770 176.600 0.031 0.000 1.006 243 E CA 0.157 56.549 56.400 -0.013 0.000 0.936 243 E CB 0.328 30.021 29.700 -0.012 0.000 1.002 243 E HN 0.773 nan 8.360 nan 0.000 0.488 244 R N 0.163 120.707 120.500 0.074 0.000 2.739 244 R HA 0.436 4.827 4.340 0.084 0.000 0.271 244 R C -0.932 175.496 176.300 0.213 0.000 1.010 244 R CA -0.842 55.336 56.100 0.130 0.000 0.897 244 R CB 1.193 31.583 30.300 0.149 0.000 1.236 244 R HN -0.182 nan 8.270 nan 0.000 0.466 245 E N 0.107 120.409 120.200 0.169 0.000 2.373 245 E HA 0.512 4.912 4.350 0.084 0.000 0.263 245 E C 0.130 176.844 176.600 0.189 0.000 1.073 245 E CA 0.325 56.831 56.400 0.178 0.000 0.894 245 E CB 1.306 31.061 29.700 0.092 0.000 1.008 245 E HN 0.796 nan 8.360 nan 0.000 0.420 246 G N 0.942 109.828 108.800 0.143 0.000 2.350 246 G HA2 0.149 4.159 3.960 0.084 0.000 0.276 246 G HA3 0.149 4.159 3.960 0.084 0.000 0.276 246 G C -1.536 173.134 174.900 -0.383 0.000 1.313 246 G CA -1.038 43.953 45.100 -0.182 0.000 0.903 246 G HN 0.386 nan 8.290 nan 0.000 0.490 247 I N 0.365 120.469 120.570 -0.776 0.000 2.433 247 I HA 0.649 4.869 4.170 0.084 0.000 0.292 247 I C -1.096 174.246 176.117 -1.291 0.000 1.001 247 I CA -0.612 60.236 61.300 -0.754 0.000 1.119 247 I CB 1.631 39.345 38.000 -0.475 0.000 1.289 247 I HN 0.310 nan 8.210 nan 0.000 0.438 248 F N 5.575 125.152 119.950 -0.622 0.000 2.547 248 F HA 0.554 5.132 4.527 0.084 0.000 0.316 248 F C -0.670 174.700 175.800 -0.716 0.000 1.121 248 F CA -0.605 56.990 58.000 -0.673 0.000 0.911 248 F CB 1.416 39.972 39.000 -0.740 0.000 1.179 248 F HN 0.098 nan 8.300 nan 0.000 0.443 249 F N 1.050 120.896 119.950 -0.172 0.000 2.480 249 F HA 0.835 5.412 4.527 0.084 0.000 0.329 249 F C 0.563 176.191 175.800 -0.285 0.000 1.091 249 F CA -1.178 56.694 58.000 -0.213 0.000 0.972 249 F CB 1.947 40.839 39.000 -0.180 0.000 1.150 249 F HN 0.555 nan 8.300 nan 0.000 0.467 250 G N 0.803 109.529 108.800 -0.124 0.000 2.818 250 G HA2 0.716 4.726 3.960 0.084 0.000 0.286 250 G HA3 0.716 4.726 3.960 0.084 0.000 0.286 250 G C -1.846 172.956 174.900 -0.163 0.000 1.364 250 G CA -0.742 44.215 45.100 -0.238 0.000 0.938 250 G HN 0.488 nan 8.290 nan 0.000 0.490 251 Q N -1.130 118.585 119.800 -0.141 0.000 2.379 251 Q HA 0.352 4.743 4.340 0.084 0.000 0.278 251 Q C -0.906 175.117 176.000 0.039 0.000 1.068 251 Q CA -0.743 55.032 55.803 -0.048 0.000 0.816 251 Q CB 2.911 31.591 28.738 -0.096 0.000 1.387 251 Q HN 0.694 nan 8.270 nan 0.000 0.413 252 C N 1.340 120.761 119.300 0.202 0.000 2.538 252 C HA 0.086 4.597 4.460 0.084 0.000 0.408 252 C C 0.743 175.899 174.990 0.278 0.000 1.421 252 C CA 0.534 59.786 59.018 0.390 0.000 1.642 252 C CB -0.668 27.358 27.740 0.475 0.000 2.553 252 C HN 0.796 nan 8.230 nan 0.000 0.604 253 S N 3.080 118.980 115.700 0.334 0.000 2.741 253 S HA 0.258 4.779 4.470 0.084 0.000 0.247 253 S C -0.556 174.196 174.600 0.253 0.000 1.050 253 S CA -0.114 58.243 58.200 0.261 0.000 1.025 253 S CB -0.104 63.181 63.200 0.141 0.000 0.897 253 S HN 0.862 nan 8.310 nan 0.000 0.508 254 E N 1.674 122.042 120.200 0.281 0.000 2.287 254 E HA 0.412 4.812 4.350 0.084 0.000 0.274 254 E C -1.015 175.433 176.600 -0.254 0.000 0.896 254 E CA -0.727 55.696 56.400 0.039 0.000 0.788 254 E CB 0.914 30.628 29.700 0.024 0.000 1.244 254 E HN 0.119 nan 8.360 nan 0.000 0.408 255 L N 5.170 126.042 121.223 -0.584 0.000 2.601 255 L HA 0.111 4.502 4.340 0.084 0.000 0.277 255 L C 0.304 176.915 176.870 -0.431 0.000 1.219 255 L CA 0.761 55.027 54.840 -0.958 0.000 0.915 255 L CB 0.076 41.832 42.059 -0.504 0.000 1.160 255 L HN 0.837 nan 8.230 nan 0.000 0.494 256 C N 2.700 121.846 119.300 -0.258 0.000 3.626 256 C HA 0.861 5.372 4.460 0.084 0.000 0.276 256 C C 0.693 175.853 174.990 0.284 0.000 1.694 256 C CA -0.127 58.839 59.018 -0.087 0.000 1.785 256 C CB -1.027 26.588 27.740 -0.207 0.000 3.152 256 C HN 1.461 nan 8.230 nan 0.000 0.571 257 G N 1.382 110.334 108.800 0.254 0.000 2.342 257 G HA2 -0.066 3.944 3.960 0.084 0.000 0.220 257 G HA3 -0.066 3.944 3.960 0.084 0.000 0.220 257 G C 0.209 175.187 174.900 0.129 0.000 1.243 257 G CA -0.085 45.218 45.100 0.339 0.000 1.083 257 G HN 0.593 nan 8.290 nan 0.000 0.500 258 I N 0.299 120.799 120.570 -0.117 0.000 2.361 258 I HA 0.043 4.263 4.170 0.084 0.000 0.251 258 I C 1.742 177.589 176.117 -0.449 0.000 1.133 258 I CA 2.107 63.215 61.300 -0.320 0.000 1.413 258 I CB 0.040 37.833 38.000 -0.344 0.000 1.073 258 I HN 0.298 nan 8.210 nan 0.000 0.424 259 S N -0.924 114.188 115.700 -0.981 0.000 2.651 259 S HA 0.059 4.579 4.470 0.084 0.000 0.246 259 S C 1.005 175.511 174.600 -0.157 0.000 1.039 259 S CA -0.380 57.487 58.200 -0.554 0.000 1.013 259 S CB -0.233 62.584 63.200 -0.639 0.000 0.861 259 S HN 0.531 nan 8.310 nan 0.000 0.485 260 H N 2.766 121.764 119.070 -0.120 0.000 2.353 260 H HA -0.075 4.531 4.556 0.084 0.000 0.298 260 H C 1.912 177.193 175.328 -0.078 0.000 1.103 260 H CA 2.046 58.124 56.048 0.049 0.000 1.293 260 H CB -0.246 29.531 29.762 0.025 0.000 1.372 260 H HN 0.414 nan 8.280 nan 0.000 0.501 261 A N -0.756 121.775 122.820 -0.482 0.000 2.209 261 A HA -0.053 4.318 4.320 0.084 0.000 0.212 261 A C 0.321 177.512 177.584 -0.654 0.000 1.158 261 A CA 0.842 52.428 52.037 -0.753 0.000 0.742 261 A CB -0.401 17.966 19.000 -1.055 0.000 0.790 261 A HN 0.532 nan 8.150 nan 0.000 0.472 262 Y N -0.748 119.513 120.300 -0.064 0.000 2.666 262 Y HA 0.410 5.010 4.550 0.084 0.000 0.264 262 Y C 0.160 176.115 175.900 0.092 0.000 1.054 262 Y CA -0.860 57.222 58.100 -0.030 0.000 1.121 262 Y CB -0.219 38.220 38.460 -0.036 0.000 1.190 262 Y HN 0.369 nan 8.280 nan 0.000 0.587 263 M N -0.093 119.646 119.600 0.232 0.000 2.400 263 M HA 0.536 5.067 4.480 0.084 0.000 0.241 263 M C -3.395 173.148 176.300 0.405 0.000 1.158 263 M CA -1.544 53.936 55.300 0.299 0.000 0.613 263 M CB 1.536 34.262 32.600 0.210 0.000 1.615 263 M HN -0.227 nan 8.290 nan 0.000 0.371 264 P HA 0.547 nan 4.420 nan 0.000 0.289 264 P C -0.745 176.720 177.300 0.276 0.000 1.299 264 P CA -0.232 62.997 63.100 0.214 0.000 0.766 264 P CB 1.448 33.169 31.700 0.035 0.000 1.226 265 I N -0.657 119.959 120.570 0.078 0.000 2.466 265 I HA 0.306 4.526 4.170 0.084 0.000 0.289 265 I C -0.261 175.915 176.117 0.099 0.000 1.026 265 I CA -0.179 61.115 61.300 -0.009 0.000 1.078 265 I CB 2.084 39.774 38.000 -0.517 0.000 1.249 265 I HN 0.103 nan 8.210 nan 0.000 0.429 266 T N 5.377 120.040 114.554 0.182 0.000 2.812 266 T HA 0.540 4.940 4.350 0.084 0.000 0.282 266 T C -0.478 174.266 174.700 0.075 0.000 0.990 266 T CA -0.510 61.679 62.100 0.149 0.000 0.960 266 T CB 1.711 70.732 68.868 0.254 0.000 0.948 266 T HN 0.144 nan 8.240 nan 0.000 0.438 267 V N 4.333 124.250 119.914 0.003 0.000 2.448 267 V HA 0.437 4.608 4.120 0.084 0.000 0.295 267 V C -0.082 176.081 176.094 0.114 0.000 1.025 267 V CA -0.905 61.459 62.300 0.107 0.000 0.859 267 V CB 1.661 33.615 31.823 0.218 0.000 0.988 267 V HN 0.720 nan 8.190 nan 0.000 0.431 268 K N 3.625 124.071 120.400 0.077 0.000 2.213 268 K HA 0.662 5.033 4.320 0.084 0.000 0.270 268 K C -1.099 175.564 176.600 0.106 0.000 1.002 268 K CA -0.562 55.761 56.287 0.059 0.000 0.868 268 K CB 2.135 34.614 32.500 -0.034 0.000 1.093 268 K HN 0.446 nan 8.250 nan 0.000 0.454 269 V N 4.550 124.592 119.914 0.212 0.000 2.370 269 V HA 0.334 4.504 4.120 0.084 0.000 0.283 269 V C 0.000 176.161 176.094 0.112 0.000 1.023 269 V CA -0.710 61.701 62.300 0.185 0.000 0.857 269 V CB 1.135 33.146 31.823 0.314 0.000 0.985 269 V HN 0.601 nan 8.190 nan 0.000 0.443 270 V N 2.003 121.950 119.914 0.056 0.000 3.158 270 V HA 0.822 4.992 4.120 0.084 0.000 0.311 270 V C 0.218 176.351 176.094 0.065 0.000 1.181 270 V CA -0.757 61.580 62.300 0.061 0.000 1.054 270 V CB 1.914 33.776 31.823 0.064 0.000 1.085 270 V HN 0.842 nan 8.190 nan 0.000 0.446 271 S N -0.452 115.293 115.700 0.074 0.000 2.569 271 S HA 0.137 4.657 4.470 0.084 0.000 0.274 271 S C 0.842 175.509 174.600 0.113 0.000 1.353 271 S CA 0.608 58.853 58.200 0.075 0.000 1.023 271 S CB 0.258 63.497 63.200 0.066 0.000 0.876 271 S HN 0.877 nan 8.310 nan 0.000 0.540 272 E N 1.176 121.437 120.200 0.102 0.000 2.130 272 E HA -0.231 4.169 4.350 0.084 0.000 0.196 272 E C 1.803 178.508 176.600 0.174 0.000 0.998 272 E CA 1.977 58.467 56.400 0.150 0.000 0.806 272 E CB -0.142 29.620 29.700 0.102 0.000 0.738 272 E HN 0.786 nan 8.360 nan 0.000 0.459 273 E N 0.310 120.580 120.200 0.117 0.000 2.072 273 E HA -0.094 4.307 4.350 0.084 0.000 0.190 273 E C 1.846 178.510 176.600 0.107 0.000 0.982 273 E CA 1.053 57.509 56.400 0.094 0.000 0.803 273 E CB -0.179 29.559 29.700 0.065 0.000 0.755 273 E HN 0.251 nan 8.360 nan 0.000 0.453 274 A N 0.176 123.069 122.820 0.122 0.000 1.969 274 A HA -0.189 4.182 4.320 0.084 0.000 0.218 274 A C 2.053 179.761 177.584 0.206 0.000 1.169 274 A CA 1.274 53.392 52.037 0.135 0.000 0.635 274 A CB -0.698 18.368 19.000 0.109 0.000 0.810 274 A HN 0.388 nan 8.150 nan 0.000 0.445 275 Y N 0.772 121.131 120.300 0.098 0.000 2.163 275 Y HA -0.062 4.539 4.550 0.084 0.000 0.288 275 Y C 2.619 178.642 175.900 0.205 0.000 1.136 275 Y CA 1.070 59.254 58.100 0.140 0.000 1.147 275 Y CB -0.801 37.715 38.460 0.093 0.000 0.987 275 Y HN 0.293 nan 8.280 nan 0.000 0.509 276 A N 0.809 123.617 122.820 -0.020 0.000 1.908 276 A HA -0.183 4.187 4.320 0.084 0.000 0.218 276 A C 2.486 180.039 177.584 -0.052 0.000 1.181 276 A CA 2.342 54.315 52.037 -0.108 0.000 0.627 276 A CB -1.597 17.392 19.000 -0.018 0.000 0.818 276 A HN 0.644 nan 8.150 nan 0.000 0.445 277 A N -1.590 121.251 122.820 0.036 0.000 1.908 277 A HA -0.195 4.175 4.320 0.084 0.000 0.218 277 A C 2.018 179.644 177.584 0.071 0.000 1.181 277 A CA 1.679 53.746 52.037 0.049 0.000 0.627 277 A CB -0.948 18.098 19.000 0.076 0.000 0.818 277 A HN 0.913 nan 8.150 nan 0.000 0.445 278 W N 0.689 121.951 121.300 -0.064 0.000 2.381 278 W HA -0.120 4.591 4.660 0.085 0.000 0.301 278 W C 1.731 178.224 176.519 -0.043 0.000 1.205 278 W CA 1.770 59.096 57.345 -0.031 0.000 1.285 278 W CB -0.284 29.173 29.460 -0.005 0.000 1.133 278 W HN 0.254 nan 8.180 nan 0.000 0.521 279 L N 0.508 121.618 121.223 -0.189 0.000 2.012 279 L HA -0.254 4.136 4.340 0.084 0.000 0.210 279 L C 2.516 179.217 176.870 -0.282 0.000 1.073 279 L CA 2.044 56.634 54.840 -0.417 0.000 0.748 279 L CB -1.205 40.620 42.059 -0.390 0.000 0.891 279 L HN 0.005 nan 8.230 nan 0.000 0.431 280 E N 0.470 120.564 120.200 -0.177 0.000 2.110 280 E HA -0.246 4.155 4.350 0.084 0.000 0.193 280 E C 2.160 178.671 176.600 -0.148 0.000 0.988 280 E CA 1.391 57.727 56.400 -0.108 0.000 0.804 280 E CB -0.132 29.539 29.700 -0.048 0.000 0.745 280 E HN 0.402 nan 8.360 nan 0.000 0.458 281 Q N -1.090 118.595 119.800 -0.191 0.000 2.248 281 Q HA -0.191 4.199 4.340 0.084 0.000 0.208 281 Q C 1.305 177.017 176.000 -0.479 0.000 0.984 281 Q CA 1.591 57.218 55.803 -0.294 0.000 0.875 281 Q CB -0.202 28.370 28.738 -0.277 0.000 0.910 281 Q HN 0.518 nan 8.270 nan 0.000 0.433 282 H N -1.879 116.895 119.070 -0.493 0.000 2.539 282 H HA 0.106 4.713 4.556 0.084 0.000 0.269 282 H C -0.108 174.949 175.328 -0.453 0.000 0.980 282 H CA 0.052 55.796 56.048 -0.507 0.000 1.152 282 H CB 0.205 29.616 29.762 -0.586 0.000 1.407 282 H HN 0.201 nan 8.280 nan 0.000 0.564 283 H N 1.447 120.282 119.070 -0.392 0.000 2.690 283 H HA 0.044 4.650 4.556 0.084 0.000 0.314 283 H C -0.305 174.689 175.328 -0.557 0.000 1.069 283 H CA -0.524 55.324 56.048 -0.334 0.000 1.436 283 H CB 0.341 30.011 29.762 -0.154 0.000 1.462 283 H HN 0.361 nan 8.280 nan 0.000 0.511 284 H N 4.877 123.637 119.070 -0.516 0.000 2.580 284 H HA 0.081 4.687 4.556 0.084 0.000 0.322 284 H C -0.216 174.678 175.328 -0.723 0.000 1.082 284 H CA -0.178 55.469 56.048 -0.667 0.000 1.383 284 H CB 0.573 29.929 29.762 -0.676 0.000 1.450 284 H HN 0.751 nan 8.280 nan 0.000 0.505 285 H N 3.231 122.031 119.070 -0.450 0.000 2.680 285 H HA 0.203 4.810 4.556 0.084 0.000 0.260 285 H C -0.227 175.020 175.328 -0.135 0.000 1.328 285 H CA -0.412 55.465 56.048 -0.286 0.000 1.269 285 H CB 0.135 29.820 29.762 -0.130 0.000 1.446 285 H HN 0.611 nan 8.280 nan 0.000 0.527 286 H N 2.603 121.694 119.070 0.034 0.000 2.473 286 H HA 0.166 4.772 4.556 0.084 0.000 0.327 286 H C 0.355 175.662 175.328 -0.035 0.000 1.105 286 H CA -0.912 55.093 56.048 -0.073 0.000 1.280 286 H CB 1.174 30.873 29.762 -0.105 0.000 1.450 286 H HN 0.680 nan 8.280 nan 0.000 0.492 287 H N 0.000 119.157 119.070 0.145 0.000 2.539 287 H HA 0.000 4.607 4.556 0.084 0.000 0.296 287 H CA 0.000 56.092 56.048 0.073 0.000 1.023 287 H CB 0.000 29.792 29.762 0.050 0.000 1.292 287 H HN 0.000 nan 8.280 nan 0.000 0.496