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 3bl7_1_B DATA FIRST_RESID 40 DATA SEQUENCE VRLPFSGFRL QKVLRESARD KIIFLHGKVN XXXXXXXXED AVVILEKTPF DATA SEQUENCE QVEQVAQLLT GSPELQLQFS NDIYSTYHLF PPRQLNDVKT TVVYPATEKH DATA SEQUENCE LQKYLRQDLR LIRETGDDYR NITLPHLESQ SLSIQWVYNI LDKKAEADRI DATA SEQUENCE VFENPDPSDG FVLIPDLKWN QQQLDDLYLI AICHRRGIRS LRDLTPEHLP DATA SEQUENCE LLRNILHQGQ EAILQRYRMK GDHLRVYLHY LPSYYHLHVH FTALGFEAPG DATA SEQUENCE SGVERAHLLA EVIENLECDP RHYQQRTLTF ALRADDPLLK LLQEAQQ 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 40 V HA 0.000 nan 4.120 nan 0.000 0.244 40 V C 0.000 176.047 176.094 -0.079 0.000 1.182 40 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 40 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 41 R N -0.291 120.153 120.500 -0.093 0.000 2.888 41 R HA 0.764 4.972 4.340 -0.220 0.000 0.266 41 R C -1.459 174.728 176.300 -0.190 0.000 1.020 41 R CA -0.758 55.264 56.100 -0.130 0.000 0.963 41 R CB 2.322 32.557 30.300 -0.109 0.000 1.197 41 R HN 0.116 nan 8.270 nan 0.000 0.481 42 L N 1.824 122.869 121.223 -0.296 0.000 2.439 42 L HA 0.312 4.520 4.340 -0.220 0.000 0.261 42 L C -1.437 175.121 176.870 -0.520 0.000 1.153 42 L CA -1.273 53.265 54.840 -0.503 0.000 0.808 42 L CB 0.591 42.143 42.059 -0.845 0.000 1.126 42 L HN 0.507 nan 8.230 nan 0.000 0.460 43 P HA 0.110 nan 4.420 nan 0.000 0.255 43 P C -0.986 176.210 177.300 -0.172 0.000 1.357 43 P CA 0.284 63.256 63.100 -0.214 0.000 0.839 43 P CB -0.240 31.504 31.700 0.073 0.000 1.356 44 F N -2.608 117.237 119.950 -0.174 0.000 2.869 44 F HA 0.775 5.169 4.527 -0.220 0.000 0.325 44 F C -0.517 175.232 175.800 -0.086 0.000 1.184 44 F CA -1.716 56.166 58.000 -0.198 0.000 0.951 44 F CB 0.364 39.065 39.000 -0.497 0.000 1.421 44 F HN -0.243 nan 8.300 nan 0.000 0.501 45 S N -1.436 114.434 115.700 0.283 0.000 2.570 45 S HA 0.650 4.988 4.470 -0.220 0.000 0.286 45 S C 0.068 174.786 174.600 0.196 0.000 1.099 45 S CA -0.454 57.858 58.200 0.188 0.000 0.913 45 S CB 1.078 64.338 63.200 0.099 0.000 1.085 45 S HN 2.436 nan 8.310 nan 0.000 0.480 46 G N 0.684 109.581 108.800 0.162 0.000 2.246 46 G HA2 -0.256 3.572 3.960 -0.220 0.000 0.273 46 G HA3 -0.256 3.572 3.960 -0.220 0.000 0.273 46 G C -0.227 174.738 174.900 0.109 0.000 1.055 46 G CA -0.110 45.055 45.100 0.108 0.000 0.851 46 G HN 1.232 nan 8.290 nan 0.000 0.500 47 F N 1.630 121.624 119.950 0.073 0.000 2.506 47 F HA 0.261 4.656 4.527 -0.221 0.000 0.387 47 F C 1.089 176.879 175.800 -0.017 0.000 1.053 47 F CA 0.095 58.109 58.000 0.022 0.000 1.083 47 F CB 0.374 39.457 39.000 0.139 0.000 1.010 47 F HN 0.291 nan 8.300 nan 0.000 0.551 48 R N 7.853 128.059 120.500 -0.490 0.000 2.310 48 R HA 0.313 4.521 4.340 -0.220 0.000 0.324 48 R C -1.359 174.580 176.300 -0.601 0.000 0.955 48 R CA -1.103 54.771 56.100 -0.377 0.000 0.830 48 R CB 1.071 31.233 30.300 -0.230 0.000 1.154 48 R HN 0.710 nan 8.270 nan 0.000 0.458 49 L N 4.552 125.515 121.223 -0.434 0.000 2.534 49 L HA -0.002 4.206 4.340 -0.220 0.000 0.271 49 L C 1.003 177.697 176.870 -0.292 0.000 1.178 49 L CA 0.804 55.432 54.840 -0.353 0.000 0.907 49 L CB 0.948 42.958 42.059 -0.083 0.000 1.164 49 L HN 0.689 nan 8.230 nan 0.000 0.482 50 Q N 3.713 123.291 119.800 -0.370 0.000 2.259 50 Q HA 0.128 4.336 4.340 -0.220 0.000 0.201 50 Q C 0.025 175.940 176.000 -0.142 0.000 0.938 50 Q CA 0.690 56.299 55.803 -0.323 0.000 0.872 50 Q CB 0.463 28.808 28.738 -0.653 0.000 0.971 50 Q HN 0.690 nan 8.270 nan 0.000 0.494 51 K N -0.516 119.843 120.400 -0.068 0.000 2.610 51 K HA 0.209 4.397 4.320 -0.220 0.000 0.267 51 K C -1.578 175.088 176.600 0.111 0.000 0.943 51 K CA -0.267 56.052 56.287 0.054 0.000 0.862 51 K CB 1.742 34.320 32.500 0.131 0.000 1.376 51 K HN -0.209 nan 8.250 nan 0.000 0.412 52 V N 6.597 126.574 119.914 0.104 0.000 2.387 52 V HA 0.089 4.077 4.120 -0.220 0.000 0.260 52 V C 1.442 177.620 176.094 0.140 0.000 1.054 52 V CA -0.098 62.280 62.300 0.131 0.000 0.967 52 V CB 0.422 32.307 31.823 0.103 0.000 1.036 52 V HN 0.760 nan 8.190 nan 0.000 0.481 53 L N 3.681 125.016 121.223 0.186 0.000 2.027 53 L HA 0.057 4.265 4.340 -0.220 0.000 0.206 53 L C 1.412 178.344 176.870 0.103 0.000 1.074 53 L CA 1.507 56.444 54.840 0.163 0.000 0.745 53 L CB -0.122 42.072 42.059 0.225 0.000 0.898 53 L HN 0.513 nan 8.230 nan 0.000 0.433 54 R N -0.175 120.406 120.500 0.135 0.000 2.668 54 R HA 0.337 4.545 4.340 -0.220 0.000 0.272 54 R C -1.667 174.743 176.300 0.184 0.000 1.019 54 R CA -0.508 55.635 56.100 0.072 0.000 0.894 54 R CB 2.368 32.559 30.300 -0.182 0.000 1.228 54 R HN 0.097 nan 8.270 nan 0.000 0.460 55 E N 0.553 120.829 120.200 0.127 0.000 2.343 55 E HA 0.364 4.582 4.350 -0.220 0.000 0.278 55 E C -1.759 174.901 176.600 0.100 0.000 0.910 55 E CA -0.689 55.794 56.400 0.138 0.000 0.757 55 E CB 2.230 31.992 29.700 0.102 0.000 1.218 55 E HN 0.263 nan 8.360 nan 0.000 0.435 56 S N 1.484 117.249 115.700 0.108 0.000 2.596 56 S HA 0.618 4.956 4.470 -0.220 0.000 0.318 56 S C 0.282 174.919 174.600 0.061 0.000 1.097 56 S CA -0.023 58.222 58.200 0.075 0.000 1.080 56 S CB 0.938 64.189 63.200 0.086 0.000 0.991 56 S HN 0.780 nan 8.310 nan 0.000 0.471 57 A N 5.035 127.882 122.820 0.045 0.000 1.968 57 A HA 0.037 4.225 4.320 -0.220 0.000 0.217 57 A C 2.054 179.659 177.584 0.035 0.000 1.169 57 A CA 0.914 52.974 52.037 0.038 0.000 0.638 57 A CB -0.362 18.657 19.000 0.032 0.000 0.812 57 A HN 0.838 nan 8.150 nan 0.000 0.446 58 R N -0.311 120.209 120.500 0.032 0.000 2.075 58 R HA -0.136 4.072 4.340 -0.220 0.000 0.232 58 R C 0.598 176.921 176.300 0.038 0.000 1.126 58 R CA 1.787 57.905 56.100 0.030 0.000 0.963 58 R CB -0.158 30.154 30.300 0.020 0.000 0.858 58 R HN 0.369 nan 8.270 nan 0.000 0.435 59 D N 0.408 120.835 120.400 0.045 0.000 2.354 59 D HA -0.003 4.505 4.640 -0.220 0.000 0.209 59 D C -0.174 176.150 176.300 0.039 0.000 1.015 59 D CA 0.363 54.394 54.000 0.051 0.000 0.867 59 D CB 0.373 41.216 40.800 0.072 0.000 0.933 59 D HN 0.037 nan 8.370 nan 0.000 0.520 60 K N 0.289 120.710 120.400 0.036 0.000 3.244 60 K HA -0.206 3.982 4.320 -0.220 0.000 0.270 60 K C -0.218 176.386 176.600 0.007 0.000 1.016 60 K CA 0.295 56.593 56.287 0.017 0.000 0.754 60 K CB -2.081 30.417 32.500 -0.002 0.000 1.326 60 K HN 0.368 nan 8.250 nan 0.000 0.465 61 I N 0.666 121.258 120.570 0.037 0.000 2.686 61 I HA 0.553 4.591 4.170 -0.220 0.000 0.295 61 I C -0.485 175.677 176.117 0.075 0.000 1.114 61 I CA -1.435 59.880 61.300 0.025 0.000 1.038 61 I CB 1.566 39.616 38.000 0.083 0.000 1.238 61 I HN 0.275 nan 8.210 nan 0.000 0.420 62 I N 2.780 123.350 120.570 0.000 0.000 2.647 62 I HA 0.525 4.563 4.170 -0.220 0.000 0.295 62 I C -1.817 174.294 176.117 -0.010 0.000 1.078 62 I CA -0.586 60.769 61.300 0.092 0.000 1.048 62 I CB 2.137 40.173 38.000 0.060 0.000 1.239 62 I HN 0.307 nan 8.210 nan 0.000 0.421 63 F N 5.723 125.671 119.950 -0.003 0.000 2.375 63 F HA 0.592 4.988 4.527 -0.219 0.000 0.361 63 F C -0.299 175.530 175.800 0.049 0.000 1.117 63 F CA -0.609 57.373 58.000 -0.032 0.000 1.037 63 F CB 1.622 40.586 39.000 -0.060 0.000 1.192 63 F HN 0.250 nan 8.300 nan 0.000 0.452 64 L N 3.720 125.063 121.223 0.200 0.000 2.307 64 L HA 0.403 4.610 4.340 -0.220 0.000 0.284 64 L C -0.123 176.945 176.870 0.331 0.000 1.023 64 L CA -0.689 54.310 54.840 0.265 0.000 0.810 64 L CB 1.640 43.885 42.059 0.311 0.000 1.231 64 L HN 0.624 nan 8.230 nan 0.000 0.423 65 H N 2.460 121.624 119.070 0.157 0.000 2.594 65 H HA 0.511 4.935 4.556 -0.220 0.000 0.304 65 H C -0.541 174.747 175.328 -0.067 0.000 1.068 65 H CA -0.598 55.501 56.048 0.086 0.000 1.308 65 H CB 1.411 31.217 29.762 0.072 0.000 1.409 65 H HN 0.750 nan 8.280 nan 0.000 0.460 66 G N 4.794 113.477 108.800 -0.196 0.000 2.542 66 G HA2 0.211 4.039 3.960 -0.220 0.000 0.311 66 G HA3 0.211 4.039 3.960 -0.220 0.000 0.311 66 G C -0.971 173.579 174.900 -0.582 0.000 1.298 66 G CA -0.803 43.800 45.100 -0.829 0.000 0.973 66 G HN 0.472 nan 8.290 nan 0.000 0.487 67 K N 0.450 120.507 120.400 -0.573 0.000 2.218 67 K HA 0.497 4.685 4.320 -0.220 0.000 0.276 67 K C 0.361 176.750 176.600 -0.351 0.000 1.022 67 K CA -0.290 55.791 56.287 -0.344 0.000 0.946 67 K CB 1.771 34.120 32.500 -0.251 0.000 1.000 67 K HN 0.557 nan 8.250 nan 0.000 0.468 68 V N -0.703 119.061 119.914 -0.249 0.000 3.126 68 V HA 0.580 4.568 4.120 -0.220 0.000 0.314 68 V C -0.264 175.798 176.094 -0.055 0.000 1.138 68 V CA -1.112 61.068 62.300 -0.201 0.000 1.034 68 V CB 1.525 33.089 31.823 -0.433 0.000 1.075 68 V HN 0.929 nan 8.190 nan 0.000 0.442 79 D N 1.009 121.498 120.400 0.148 0.000 2.329 79 D HA 0.586 5.094 4.640 -0.220 0.000 0.232 79 D C -0.420 175.997 176.300 0.195 0.000 1.088 79 D CA -0.065 54.046 54.000 0.184 0.000 0.835 79 D CB 1.467 42.388 40.800 0.203 0.000 1.078 79 D HN 0.103 nan 8.370 nan 0.000 0.495 80 A N 2.293 125.173 122.820 0.100 0.000 2.337 80 A HA 0.588 4.776 4.320 -0.220 0.000 0.329 80 A C -0.441 177.277 177.584 0.223 0.000 1.146 80 A CA -0.657 51.435 52.037 0.093 0.000 0.800 80 A CB 1.377 20.152 19.000 -0.374 0.000 1.220 80 A HN 0.347 nan 8.150 nan 0.000 0.472 81 V N 3.001 123.044 119.914 0.215 0.000 2.384 81 V HA 0.381 4.369 4.120 -0.220 0.000 0.287 81 V C -0.459 175.713 176.094 0.130 0.000 1.020 81 V CA -0.372 62.048 62.300 0.200 0.000 0.850 81 V CB 1.462 33.386 31.823 0.168 0.000 0.987 81 V HN 0.636 nan 8.190 nan 0.000 0.436 82 V N 7.045 127.036 119.914 0.129 0.000 2.347 82 V HA 0.499 4.487 4.120 -0.220 0.000 0.280 82 V C -0.119 175.899 176.094 -0.127 0.000 1.021 82 V CA -0.412 61.877 62.300 -0.019 0.000 0.847 82 V CB 1.500 33.245 31.823 -0.129 0.000 0.990 82 V HN 0.663 nan 8.190 nan 0.000 0.444 83 I N 6.112 126.527 120.570 -0.257 0.000 2.339 83 I HA 0.397 4.435 4.170 -0.220 0.000 0.290 83 I C -0.795 175.108 176.117 -0.355 0.000 0.994 83 I CA -0.436 60.571 61.300 -0.487 0.000 1.191 83 I CB 1.338 38.891 38.000 -0.745 0.000 1.343 83 I HN 0.242 nan 8.210 nan 0.000 0.458 84 L N 6.358 127.395 121.223 -0.311 0.000 2.322 84 L HA 0.548 4.756 4.340 -0.220 0.000 0.281 84 L C -0.241 176.511 176.870 -0.195 0.000 1.014 84 L CA -0.349 54.366 54.840 -0.209 0.000 0.815 84 L CB 1.355 43.329 42.059 -0.141 0.000 1.247 84 L HN 0.670 nan 8.230 nan 0.000 0.421 85 E N 2.814 122.921 120.200 -0.156 0.000 2.265 85 E HA 0.266 4.484 4.350 -0.220 0.000 0.262 85 E C -0.813 175.730 176.600 -0.096 0.000 0.889 85 E CA -0.758 55.573 56.400 -0.115 0.000 0.789 85 E CB 1.678 31.310 29.700 -0.112 0.000 1.221 85 E HN 0.346 nan 8.360 nan 0.000 0.414 86 K N 1.785 122.134 120.400 -0.086 0.000 2.440 86 K HA 0.090 4.277 4.320 -0.220 0.000 0.270 86 K C 0.326 176.852 176.600 -0.123 0.000 0.980 86 K CA 0.115 56.339 56.287 -0.106 0.000 0.953 86 K CB 0.485 32.922 32.500 -0.105 0.000 0.925 86 K HN 0.620 nan 8.250 nan 0.000 0.497 87 T N -0.629 113.827 114.554 -0.164 0.000 2.934 87 T HA 0.461 4.679 4.350 -0.220 0.000 0.283 87 T C -2.184 172.373 174.700 -0.239 0.000 1.005 87 T CA -1.837 60.166 62.100 -0.161 0.000 1.041 87 T CB 0.746 69.533 68.868 -0.135 0.000 1.042 87 T HN 0.222 nan 8.240 nan 0.000 0.505 88 P HA 0.218 nan 4.420 nan 0.000 0.267 88 P C -0.718 176.479 177.300 -0.172 0.000 1.201 88 P CA -0.343 62.688 63.100 -0.114 0.000 0.775 88 P CB 0.106 31.797 31.700 -0.014 0.000 0.854 89 F N 0.371 120.319 119.950 -0.003 0.000 2.429 89 F HA 0.141 4.535 4.527 -0.221 0.000 0.348 89 F C 1.392 177.190 175.800 -0.004 0.000 1.109 89 F CA 0.139 58.136 58.000 -0.005 0.000 1.232 89 F CB 0.504 39.500 39.000 -0.007 0.000 1.157 89 F HN 0.122 nan 8.300 nan 0.000 0.564 90 Q N 2.722 122.628 119.800 0.177 0.000 2.331 90 Q HA 0.187 4.394 4.340 -0.220 0.000 0.257 90 Q C 0.823 176.890 176.000 0.113 0.000 0.957 90 Q CA -0.353 55.514 55.803 0.108 0.000 0.923 90 Q CB 1.978 30.752 28.738 0.061 0.000 1.212 90 Q HN 0.616 nan 8.270 nan 0.000 0.443 91 V N 2.398 122.359 119.914 0.078 0.000 2.407 91 V HA -0.276 3.712 4.120 -0.220 0.000 0.248 91 V C 2.036 178.147 176.094 0.029 0.000 1.055 91 V CA 2.173 64.499 62.300 0.044 0.000 1.049 91 V CB -0.277 31.560 31.823 0.024 0.000 0.662 91 V HN 0.741 nan 8.190 nan 0.000 0.455 92 E N 0.125 120.342 120.200 0.029 0.000 2.150 92 E HA -0.218 4.000 4.350 -0.220 0.000 0.193 92 E C 2.216 178.829 176.600 0.021 0.000 0.985 92 E CA 1.362 57.773 56.400 0.018 0.000 0.814 92 E CB -0.175 29.535 29.700 0.016 0.000 0.752 92 E HN 0.671 nan 8.360 nan 0.000 0.466 93 Q N -0.871 118.950 119.800 0.036 0.000 2.083 93 Q HA -0.055 4.153 4.340 -0.220 0.000 0.198 93 Q C 2.213 178.238 176.000 0.041 0.000 0.969 93 Q CA 1.354 57.181 55.803 0.040 0.000 0.838 93 Q CB 0.110 28.881 28.738 0.054 0.000 0.900 93 Q HN 0.169 nan 8.270 nan 0.000 0.436 94 V N 0.935 120.879 119.914 0.050 0.000 2.261 94 V HA -0.305 3.683 4.120 -0.220 0.000 0.246 94 V C 2.258 178.342 176.094 -0.016 0.000 1.047 94 V CA 1.909 64.217 62.300 0.014 0.000 1.015 94 V CB -1.028 30.776 31.823 -0.032 0.000 0.642 94 V HN 0.433 nan 8.190 nan 0.000 0.446 95 A N 0.510 123.321 122.820 -0.015 0.000 1.917 95 A HA -0.323 3.865 4.320 -0.220 0.000 0.219 95 A C 2.253 179.827 177.584 -0.017 0.000 1.182 95 A CA 2.335 54.359 52.037 -0.021 0.000 0.633 95 A CB -0.555 18.436 19.000 -0.015 0.000 0.819 95 A HN 0.788 nan 8.150 nan 0.000 0.448 96 Q N -0.994 118.802 119.800 -0.007 0.000 2.187 96 Q HA -0.029 4.179 4.340 -0.220 0.000 0.199 96 Q C 1.928 177.924 176.000 -0.007 0.000 0.957 96 Q CA 1.254 57.053 55.803 -0.006 0.000 0.857 96 Q CB -0.534 28.204 28.738 0.000 0.000 0.929 96 Q HN 0.450 nan 8.270 nan 0.000 0.453 97 L N 1.331 122.552 121.223 -0.003 0.000 2.042 97 L HA -0.119 4.089 4.340 -0.220 0.000 0.210 97 L C 2.043 178.900 176.870 -0.021 0.000 1.076 97 L CA 1.704 56.542 54.840 -0.004 0.000 0.749 97 L CB -0.499 41.565 42.059 0.008 0.000 0.893 97 L HN 0.301 nan 8.230 nan 0.000 0.432 98 L N -0.794 120.409 121.223 -0.033 0.000 2.376 98 L HA -0.080 4.127 4.340 -0.220 0.000 0.219 98 L C 2.174 179.016 176.870 -0.045 0.000 1.133 98 L CA 1.201 56.010 54.840 -0.051 0.000 0.816 98 L CB -0.807 41.215 42.059 -0.062 0.000 0.933 98 L HN 0.538 nan 8.230 nan 0.000 0.449 99 T N -3.821 110.714 114.554 -0.032 0.000 3.081 99 T HA 0.119 4.337 4.350 -0.220 0.000 0.250 99 T C 0.953 175.639 174.700 -0.023 0.000 1.100 99 T CA 0.414 62.497 62.100 -0.028 0.000 1.038 99 T CB 0.254 69.109 68.868 -0.021 0.000 0.962 99 T HN 0.235 nan 8.240 nan 0.000 0.516 100 G N 0.181 108.968 108.800 -0.022 0.000 3.329 100 G HA2 0.458 4.286 3.960 -0.220 0.000 0.313 100 G HA3 0.458 4.286 3.960 -0.220 0.000 0.313 100 G C -0.205 174.686 174.900 -0.014 0.000 1.611 100 G CA -0.426 44.665 45.100 -0.015 0.000 0.991 100 G HN 0.390 nan 8.290 nan 0.000 0.508 101 S N 0.800 116.489 115.700 -0.018 0.000 3.697 101 S HA -0.137 4.201 4.470 -0.220 0.000 0.388 101 S C -1.588 173.006 174.600 -0.009 0.000 0.941 101 S CA 0.359 58.552 58.200 -0.013 0.000 1.247 101 S CB -1.339 61.858 63.200 -0.006 0.000 0.904 101 S HN 0.769 nan 8.310 nan 0.000 0.518 102 P HA 0.337 nan 4.420 nan 0.000 0.278 102 P C -0.400 176.901 177.300 0.002 0.000 1.238 102 P CA -0.321 62.770 63.100 -0.015 0.000 0.794 102 P CB 0.618 32.287 31.700 -0.052 0.000 0.955 103 E N 2.535 122.765 120.200 0.049 0.000 1.998 103 E HA 0.280 4.498 4.350 -0.220 0.000 0.257 103 E C -0.244 176.451 176.600 0.158 0.000 1.038 103 E CA -0.326 56.135 56.400 0.101 0.000 0.869 103 E CB 0.195 29.975 29.700 0.134 0.000 1.135 103 E HN 0.393 nan 8.360 nan 0.000 0.430 104 L N 2.004 123.272 121.223 0.075 0.000 2.344 104 L HA 0.404 4.612 4.340 -0.220 0.000 0.272 104 L C -0.082 176.909 176.870 0.202 0.000 1.035 104 L CA -0.803 54.077 54.840 0.066 0.000 0.807 104 L CB 1.234 43.154 42.059 -0.232 0.000 1.237 104 L HN 0.259 nan 8.230 nan 0.000 0.442 105 Q N 2.167 122.168 119.800 0.335 0.000 2.269 105 Q HA 0.373 4.581 4.340 -0.220 0.000 0.263 105 Q C -1.318 174.920 176.000 0.397 0.000 0.983 105 Q CA -0.554 55.467 55.803 0.362 0.000 0.777 105 Q CB 1.887 30.857 28.738 0.386 0.000 1.273 105 Q HN 0.467 nan 8.270 nan 0.000 0.440 106 L N 3.123 124.540 121.223 0.325 0.000 2.540 106 L HA 0.080 4.288 4.340 -0.220 0.000 0.276 106 L C 0.967 177.853 176.870 0.027 0.000 1.212 106 L CA 1.100 55.977 54.840 0.061 0.000 0.893 106 L CB 0.756 42.825 42.059 0.018 0.000 1.138 106 L HN 0.924 nan 8.230 nan 0.000 0.491 107 Q N 4.392 124.099 119.800 -0.154 0.000 2.178 107 Q HA 0.189 4.397 4.340 -0.220 0.000 0.195 107 Q C -0.641 175.437 176.000 0.130 0.000 0.960 107 Q CA 0.889 56.679 55.803 -0.022 0.000 0.843 107 Q CB 0.386 29.004 28.738 -0.200 0.000 0.927 107 Q HN 0.681 nan 8.270 nan 0.000 0.487 108 F N -1.811 118.043 119.950 -0.159 0.000 2.769 108 F HA 0.521 4.915 4.527 -0.221 0.000 0.313 108 F C -1.504 174.205 175.800 -0.150 0.000 1.146 108 F CA -1.021 56.910 58.000 -0.115 0.000 0.934 108 F CB 0.635 39.591 39.000 -0.073 0.000 1.283 108 F HN -0.083 nan 8.300 nan 0.000 0.443 109 S N 1.811 117.517 115.700 0.011 0.000 2.599 109 S HA 0.798 5.136 4.470 -0.220 0.000 0.294 109 S C -1.700 173.006 174.600 0.177 0.000 1.094 109 S CA -0.660 57.513 58.200 -0.044 0.000 0.931 109 S CB 2.079 65.234 63.200 -0.074 0.000 1.093 109 S HN 1.025 nan 8.310 nan 0.000 0.488 110 N N 0.654 119.444 118.700 0.151 0.000 2.616 110 N HA 0.271 4.879 4.740 -0.220 0.000 0.281 110 N C -0.663 174.950 175.510 0.171 0.000 1.145 110 N CA 0.269 53.424 53.050 0.174 0.000 0.919 110 N CB 1.515 40.139 38.487 0.227 0.000 1.509 110 N HN 0.968 nan 8.380 nan 0.000 0.537 111 D N 1.249 121.716 120.400 0.112 0.000 3.639 111 D HA -0.292 4.216 4.640 -0.220 0.000 0.162 111 D C 1.178 177.504 176.300 0.044 0.000 1.054 111 D CA 2.817 56.872 54.000 0.091 0.000 1.085 111 D CB -0.978 39.907 40.800 0.141 0.000 0.547 111 D HN 0.537 nan 8.370 nan 0.000 0.595 112 I N -1.754 118.804 120.570 -0.019 0.000 3.564 112 I HA 0.176 4.214 4.170 -0.220 0.000 0.294 112 I C 0.196 176.149 176.117 -0.272 0.000 1.289 112 I CA 0.103 61.297 61.300 -0.176 0.000 1.325 112 I CB -0.407 37.424 38.000 -0.282 0.000 1.039 112 I HN 0.130 nan 8.210 nan 0.000 0.474 113 Y N 1.788 122.060 120.300 -0.045 0.000 2.361 113 Y HA 0.626 5.045 4.550 -0.219 0.000 0.332 113 Y C 0.405 176.194 175.900 -0.185 0.000 1.101 113 Y CA -0.752 57.292 58.100 -0.094 0.000 1.137 113 Y CB 1.678 40.089 38.460 -0.081 0.000 1.207 113 Y HN 0.140 nan 8.280 nan 0.000 0.463 114 S N 0.047 115.682 115.700 -0.108 0.000 2.543 114 S HA 0.715 5.053 4.470 -0.220 0.000 0.271 114 S C -1.125 173.148 174.600 -0.546 0.000 1.148 114 S CA -1.023 56.937 58.200 -0.400 0.000 0.914 114 S CB 1.486 64.484 63.200 -0.336 0.000 1.096 114 S HN 0.499 nan 8.310 nan 0.000 0.471 115 T N 2.090 116.138 114.554 -0.844 0.000 2.885 115 T HA 0.745 4.963 4.350 -0.220 0.000 0.285 115 T C -1.296 172.926 174.700 -0.796 0.000 1.019 115 T CA -0.469 61.234 62.100 -0.661 0.000 1.010 115 T CB 0.697 69.231 68.868 -0.557 0.000 1.022 115 T HN 0.650 nan 8.240 nan 0.000 0.466 116 Y N -0.690 119.447 120.300 -0.271 0.000 2.634 116 Y HA 0.460 4.878 4.550 -0.220 0.000 0.340 116 Y C 0.289 175.969 175.900 -0.366 0.000 1.058 116 Y CA -1.337 56.620 58.100 -0.238 0.000 1.081 116 Y CB 1.566 39.959 38.460 -0.112 0.000 1.295 116 Y HN 0.594 nan 8.280 nan 0.000 0.487 117 H N 1.997 121.153 119.070 0.143 0.000 2.541 117 H HA 0.372 4.796 4.556 -0.220 0.000 0.316 117 H C -1.348 173.880 175.328 -0.166 0.000 1.043 117 H CA -0.592 55.416 56.048 -0.067 0.000 1.232 117 H CB 1.944 31.714 29.762 0.013 0.000 1.406 117 H HN 0.360 nan 8.280 nan 0.000 0.469 118 L N 4.003 125.088 121.223 -0.229 0.000 2.307 118 L HA 0.383 4.591 4.340 -0.220 0.000 0.284 118 L C -1.344 175.265 176.870 -0.435 0.000 1.023 118 L CA -0.424 54.307 54.840 -0.181 0.000 0.810 118 L CB 0.524 42.541 42.059 -0.070 0.000 1.231 118 L HN 0.325 nan 8.230 nan 0.000 0.423 119 F N 6.116 126.109 119.950 0.072 0.000 2.363 119 F HA 0.508 4.904 4.527 -0.219 0.000 0.366 119 F C -1.945 173.878 175.800 0.039 0.000 1.083 119 F CA -1.778 56.254 58.000 0.054 0.000 1.176 119 F CB 0.373 39.398 39.000 0.041 0.000 1.432 119 F HN 0.418 nan 8.300 nan 0.000 0.482 120 P HA 0.250 nan 4.420 nan 0.000 0.276 120 P C -2.471 174.881 177.300 0.087 0.000 1.252 120 P CA -1.427 61.730 63.100 0.096 0.000 0.802 120 P CB 0.075 31.824 31.700 0.082 0.000 1.035 121 P HA 0.078 nan 4.420 nan 0.000 0.272 121 P C 0.906 178.227 177.300 0.034 0.000 1.240 121 P CA -0.324 62.803 63.100 0.045 0.000 0.791 121 P CB 0.772 32.492 31.700 0.033 0.000 0.978 122 R N 1.566 122.079 120.500 0.023 0.000 2.190 122 R HA -0.290 3.918 4.340 -0.220 0.000 0.255 122 R C 1.737 178.039 176.300 0.003 0.000 1.143 122 R CA 2.422 58.529 56.100 0.011 0.000 0.965 122 R CB -0.847 29.456 30.300 0.004 0.000 0.889 122 R HN 0.415 nan 8.270 nan 0.000 0.448 123 Q N 0.194 119.997 119.800 0.006 0.000 2.291 123 Q HA -0.046 4.162 4.340 -0.220 0.000 0.206 123 Q C 1.843 177.840 176.000 -0.005 0.000 0.976 123 Q CA 1.328 57.132 55.803 0.000 0.000 0.875 123 Q CB 0.052 28.794 28.738 0.007 0.000 0.927 123 Q HN 0.421 nan 8.270 nan 0.000 0.450 124 L N 0.078 121.303 121.223 0.004 0.000 2.592 124 L HA 0.049 4.257 4.340 -0.220 0.000 0.227 124 L C 0.832 177.669 176.870 -0.055 0.000 1.127 124 L CA 0.170 55.006 54.840 -0.007 0.000 0.884 124 L CB 0.188 42.281 42.059 0.056 0.000 1.065 124 L HN 0.156 nan 8.230 nan 0.000 0.457 125 N N -1.366 117.312 118.700 -0.037 0.000 2.254 125 N HA -0.013 4.595 4.740 -0.220 0.000 0.190 125 N C 0.186 175.662 175.510 -0.057 0.000 1.107 125 N CA 0.037 53.063 53.050 -0.040 0.000 0.869 125 N CB -0.008 38.476 38.487 -0.005 0.000 0.983 125 N HN 0.105 nan 8.380 nan 0.000 0.487 126 D N 1.286 121.649 120.400 -0.062 0.000 2.662 126 D HA -0.070 4.438 4.640 -0.220 0.000 0.233 126 D C -0.610 175.640 176.300 -0.084 0.000 1.129 126 D CA 0.572 54.532 54.000 -0.067 0.000 0.851 126 D CB 0.604 41.366 40.800 -0.063 0.000 1.152 126 D HN -0.191 nan 8.370 nan 0.000 0.507 127 V N 5.559 125.426 119.914 -0.078 0.000 2.378 127 V HA 0.150 4.138 4.120 -0.220 0.000 0.288 127 V C 0.499 176.540 176.094 -0.089 0.000 1.016 127 V CA -0.994 61.254 62.300 -0.087 0.000 0.840 127 V CB 1.432 33.205 31.823 -0.082 0.000 0.994 127 V HN 0.462 nan 8.190 nan 0.000 0.431 128 K N 3.371 123.716 120.400 -0.092 0.000 2.436 128 K HA 0.196 4.384 4.320 -0.220 0.000 0.282 128 K C -0.320 176.212 176.600 -0.113 0.000 1.044 128 K CA 0.319 56.552 56.287 -0.091 0.000 1.028 128 K CB 0.273 32.723 32.500 -0.083 0.000 0.919 128 K HN 0.727 nan 8.250 nan 0.000 0.474 129 T N 3.946 118.435 114.554 -0.108 0.000 2.864 129 T HA 0.178 4.396 4.350 -0.220 0.000 0.310 129 T C -0.949 173.682 174.700 -0.115 0.000 1.040 129 T CA -0.613 61.411 62.100 -0.125 0.000 0.977 129 T CB 1.379 70.176 68.868 -0.119 0.000 0.976 129 T HN 0.490 nan 8.240 nan 0.000 0.459 130 T N 3.226 117.697 114.554 -0.138 0.000 2.771 130 T HA 0.526 4.744 4.350 -0.220 0.000 0.281 130 T C -0.033 174.615 174.700 -0.087 0.000 0.982 130 T CA -0.508 61.527 62.100 -0.108 0.000 0.978 130 T CB 1.068 69.860 68.868 -0.126 0.000 0.930 130 T HN 0.294 nan 8.240 nan 0.000 0.447 131 V N 4.300 124.200 119.914 -0.023 0.000 2.417 131 V HA 0.470 4.458 4.120 -0.220 0.000 0.291 131 V C -0.191 175.958 176.094 0.091 0.000 1.024 131 V CA -0.765 61.568 62.300 0.056 0.000 0.861 131 V CB 1.808 33.689 31.823 0.098 0.000 0.985 131 V HN 0.695 nan 8.190 nan 0.000 0.436 132 V N 5.611 125.590 119.914 0.107 0.000 2.384 132 V HA 0.560 4.548 4.120 -0.220 0.000 0.287 132 V C -0.997 175.231 176.094 0.224 0.000 1.020 132 V CA -0.644 61.701 62.300 0.075 0.000 0.850 132 V CB 1.265 33.046 31.823 -0.069 0.000 0.987 132 V HN 0.804 nan 8.190 nan 0.000 0.436 133 Y N 6.938 127.280 120.300 0.070 0.000 2.333 133 Y HA 0.642 5.060 4.550 -0.220 0.000 0.319 133 Y C -2.551 173.411 175.900 0.103 0.000 1.200 133 Y CA -2.159 56.010 58.100 0.115 0.000 1.084 133 Y CB 1.594 40.205 38.460 0.250 0.000 1.268 133 Y HN 0.639 nan 8.280 nan 0.000 0.422 134 P HA 0.578 nan 4.420 nan 0.000 0.274 134 P C -1.259 176.101 177.300 0.099 0.000 1.246 134 P CA -0.448 62.620 63.100 -0.053 0.000 0.795 134 P CB 1.195 32.826 31.700 -0.115 0.000 1.006 135 A N 1.275 124.194 122.820 0.165 0.000 2.249 135 A HA 0.529 4.717 4.320 -0.220 0.000 0.314 135 A C 0.732 178.453 177.584 0.228 0.000 1.290 135 A CA -0.504 51.670 52.037 0.230 0.000 0.893 135 A CB -0.132 18.975 19.000 0.179 0.000 1.165 135 A HN 0.648 nan 8.150 nan 0.000 0.530 136 T N 0.088 114.842 114.554 0.333 0.000 2.802 136 T HA 0.165 4.383 4.350 -0.220 0.000 0.305 136 T C 0.920 175.628 174.700 0.014 0.000 1.053 136 T CA 0.354 62.499 62.100 0.075 0.000 1.058 136 T CB 0.630 69.441 68.868 -0.094 0.000 0.988 136 T HN 0.620 nan 8.240 nan 0.000 0.539 137 E N 0.310 120.487 120.200 -0.038 0.000 2.153 137 E HA -0.114 4.104 4.350 -0.220 0.000 0.194 137 E C 1.976 178.519 176.600 -0.096 0.000 0.988 137 E CA 1.148 57.514 56.400 -0.056 0.000 0.811 137 E CB -0.269 29.403 29.700 -0.046 0.000 0.746 137 E HN 0.695 nan 8.360 nan 0.000 0.466 138 K N -0.455 119.852 120.400 -0.155 0.000 2.063 138 K HA -0.174 4.014 4.320 -0.220 0.000 0.208 138 K C 1.738 178.179 176.600 -0.266 0.000 1.048 138 K CA 1.983 58.136 56.287 -0.223 0.000 0.928 138 K CB -0.435 31.893 32.500 -0.286 0.000 0.713 138 K HN 0.423 nan 8.250 nan 0.000 0.442 139 H N -0.466 118.517 119.070 -0.144 0.000 2.326 139 H HA -0.003 4.420 4.556 -0.221 0.000 0.301 139 H C 1.886 177.072 175.328 -0.236 0.000 1.081 139 H CA 1.736 57.646 56.048 -0.230 0.000 1.334 139 H CB -0.029 29.746 29.762 0.021 0.000 1.385 139 H HN 0.033 nan 8.280 nan 0.000 0.504 140 L N 0.155 121.397 121.223 0.032 0.000 2.079 140 L HA -0.220 3.988 4.340 -0.220 0.000 0.210 140 L C 2.417 179.263 176.870 -0.041 0.000 1.081 140 L CA 1.185 56.019 54.840 -0.011 0.000 0.752 140 L CB -0.277 41.694 42.059 -0.147 0.000 0.896 140 L HN 0.278 nan 8.230 nan 0.000 0.433 141 Q N 0.842 120.588 119.800 -0.090 0.000 2.245 141 Q HA -0.155 4.053 4.340 -0.220 0.000 0.201 141 Q C 2.024 177.951 176.000 -0.122 0.000 0.955 141 Q CA 1.285 57.036 55.803 -0.087 0.000 0.870 141 Q CB 0.065 28.753 28.738 -0.083 0.000 0.945 141 Q HN 0.547 nan 8.270 nan 0.000 0.461 142 K N -1.850 118.414 120.400 -0.228 0.000 2.305 142 K HA -0.057 4.131 4.320 -0.220 0.000 0.199 142 K C 1.015 177.457 176.600 -0.263 0.000 1.047 142 K CA 0.935 57.055 56.287 -0.278 0.000 0.976 142 K CB -0.160 32.117 32.500 -0.371 0.000 0.765 142 K HN 0.255 nan 8.250 nan 0.000 0.474 143 Y N 1.078 121.352 120.300 -0.044 0.000 2.510 143 Y HA 0.192 4.609 4.550 -0.221 0.000 0.273 143 Y C 0.790 176.592 175.900 -0.164 0.000 1.119 143 Y CA -1.034 56.973 58.100 -0.156 0.000 1.286 143 Y CB 0.524 38.987 38.460 0.004 0.000 1.061 143 Y HN 0.011 nan 8.280 nan 0.000 0.542 144 L N 3.192 124.436 121.223 0.035 0.000 2.313 144 L HA 0.314 4.522 4.340 -0.220 0.000 0.282 144 L C -0.052 176.809 176.870 -0.014 0.000 1.092 144 L CA -0.402 54.450 54.840 0.019 0.000 0.831 144 L CB 0.361 42.433 42.059 0.022 0.000 1.159 144 L HN 0.138 nan 8.230 nan 0.000 0.442 145 R N 4.434 124.926 120.500 -0.015 0.000 2.439 145 R HA 0.437 4.645 4.340 -0.220 0.000 0.310 145 R C -1.012 175.292 176.300 0.008 0.000 0.955 145 R CA -0.860 55.234 56.100 -0.011 0.000 0.853 145 R CB 1.220 31.505 30.300 -0.024 0.000 1.171 145 R HN 0.593 nan 8.270 nan 0.000 0.449 146 Q N 2.527 122.334 119.800 0.012 0.000 2.421 146 Q HA 0.031 4.239 4.340 -0.220 0.000 0.255 146 Q C -0.366 175.645 176.000 0.017 0.000 1.013 146 Q CA -0.249 55.566 55.803 0.020 0.000 0.895 146 Q CB 0.644 29.395 28.738 0.022 0.000 1.271 146 Q HN 0.794 nan 8.270 nan 0.000 0.460 147 D N 1.463 121.875 120.400 0.020 0.000 2.341 147 D HA 0.249 4.757 4.640 -0.220 0.000 0.245 147 D C -0.603 175.706 176.300 0.016 0.000 1.106 147 D CA -0.259 53.752 54.000 0.017 0.000 0.905 147 D CB 0.899 41.710 40.800 0.019 0.000 1.202 147 D HN 0.427 nan 8.370 nan 0.000 0.426 148 L N 0.966 122.197 121.223 0.013 0.000 2.332 148 L HA 0.552 4.760 4.340 -0.220 0.000 0.269 148 L C 0.513 177.389 176.870 0.010 0.000 1.016 148 L CA -1.143 53.706 54.840 0.016 0.000 0.809 148 L CB 1.478 43.547 42.059 0.016 0.000 1.280 148 L HN 0.292 nan 8.230 nan 0.000 0.447 149 R N 1.343 121.850 120.500 0.011 0.000 2.686 149 R HA 0.527 4.735 4.340 -0.220 0.000 0.283 149 R C -1.290 174.999 176.300 -0.019 0.000 0.978 149 R CA -1.008 55.089 56.100 -0.005 0.000 0.897 149 R CB 2.074 32.370 30.300 -0.007 0.000 1.192 149 R HN 0.322 nan 8.270 nan 0.000 0.457 150 L N 2.076 123.275 121.223 -0.040 0.000 2.371 150 L HA 0.449 4.657 4.340 -0.220 0.000 0.272 150 L C -0.450 176.337 176.870 -0.138 0.000 1.124 150 L CA -0.236 54.558 54.840 -0.077 0.000 0.816 150 L CB 0.692 42.714 42.059 -0.061 0.000 1.129 150 L HN 0.580 nan 8.230 nan 0.000 0.448 151 I N 3.528 123.933 120.570 -0.276 0.000 2.619 151 I HA 0.423 4.461 4.170 -0.220 0.000 0.292 151 I C -0.875 174.983 176.117 -0.432 0.000 1.100 151 I CA -0.406 60.687 61.300 -0.345 0.000 1.043 151 I CB 1.671 39.444 38.000 -0.377 0.000 1.239 151 I HN 0.497 nan 8.210 nan 0.000 0.420 152 R N 5.711 126.068 120.500 -0.238 0.000 2.369 152 R HA 0.269 4.477 4.340 -0.220 0.000 0.310 152 R C -0.563 175.683 176.300 -0.089 0.000 1.141 152 R CA -0.492 55.519 56.100 -0.149 0.000 1.116 152 R CB 0.733 30.988 30.300 -0.075 0.000 1.135 152 R HN 0.561 nan 8.270 nan 0.000 0.529 153 E N 2.989 123.154 120.200 -0.058 0.000 2.180 153 E HA 0.035 4.253 4.350 -0.220 0.000 0.283 153 E C -0.088 176.594 176.600 0.135 0.000 1.061 153 E CA -0.293 56.181 56.400 0.122 0.000 0.861 153 E CB 0.871 30.829 29.700 0.431 0.000 1.056 153 E HN 0.448 nan 8.360 nan 0.000 0.407 154 T N 1.156 115.771 114.554 0.102 0.000 2.828 154 T HA 0.258 4.476 4.350 -0.220 0.000 0.290 154 T C 1.360 176.131 174.700 0.118 0.000 1.019 154 T CA -0.264 61.882 62.100 0.075 0.000 1.031 154 T CB 1.496 70.391 68.868 0.045 0.000 1.001 154 T HN 0.482 nan 8.240 nan 0.000 0.531 155 G N 0.322 109.166 108.800 0.073 0.000 2.442 155 G HA2 -0.183 3.645 3.960 -0.220 0.000 0.219 155 G HA3 -0.183 3.645 3.960 -0.220 0.000 0.219 155 G C 1.208 176.200 174.900 0.153 0.000 1.141 155 G CA 0.636 45.795 45.100 0.099 0.000 0.763 155 G HN 0.797 nan 8.290 nan 0.000 0.554 156 D N 0.776 121.237 120.400 0.101 0.000 2.117 156 D HA -0.070 4.438 4.640 -0.220 0.000 0.198 156 D C 2.052 178.412 176.300 0.100 0.000 0.982 156 D CA 0.831 54.884 54.000 0.087 0.000 0.828 156 D CB -0.194 40.638 40.800 0.052 0.000 0.967 156 D HN 0.151 nan 8.370 nan 0.000 0.464 157 D N -0.335 120.136 120.400 0.118 0.000 2.144 157 D HA -0.173 4.334 4.640 -0.220 0.000 0.199 157 D C 1.906 178.309 176.300 0.171 0.000 0.984 157 D CA 0.595 54.671 54.000 0.126 0.000 0.834 157 D CB -0.412 40.468 40.800 0.133 0.000 0.955 157 D HN 0.306 nan 8.370 nan 0.000 0.465 158 Y N 1.854 122.226 120.300 0.121 0.000 2.145 158 Y HA -0.165 4.257 4.550 -0.214 0.000 0.286 158 Y C 2.295 178.253 175.900 0.097 0.000 1.145 158 Y CA 1.629 59.813 58.100 0.140 0.000 1.148 158 Y CB -0.027 38.527 38.460 0.157 0.000 0.981 158 Y HN -0.178 nan 8.280 nan 0.000 0.507 159 R N -0.197 120.316 120.500 0.022 0.000 2.075 159 R HA -0.133 4.075 4.340 -0.220 0.000 0.232 159 R C 1.823 178.077 176.300 -0.077 0.000 1.126 159 R CA 1.437 57.496 56.100 -0.068 0.000 0.963 159 R CB -0.304 30.029 30.300 0.056 0.000 0.858 159 R HN 0.380 nan 8.270 nan 0.000 0.435 160 N N -0.010 118.679 118.700 -0.019 0.000 2.333 160 N HA 0.014 4.622 4.740 -0.220 0.000 0.178 160 N C 1.641 177.140 175.510 -0.018 0.000 1.018 160 N CA 1.100 54.143 53.050 -0.011 0.000 0.882 160 N CB 0.338 38.832 38.487 0.012 0.000 0.984 160 N HN 0.241 nan 8.380 nan 0.000 0.434 161 I N -1.250 119.312 120.570 -0.015 0.000 3.873 161 I HA 0.046 4.084 4.170 -0.220 0.000 0.284 161 I C 1.509 177.628 176.117 0.004 0.000 1.186 161 I CA 0.430 61.732 61.300 0.004 0.000 1.362 161 I CB -0.091 37.926 38.000 0.029 0.000 1.432 161 I HN -0.158 nan 8.210 nan 0.000 0.454 162 T N 1.923 116.472 114.554 -0.009 0.000 2.851 162 T HA 0.050 4.268 4.350 -0.220 0.000 0.262 162 T C 1.932 176.570 174.700 -0.104 0.000 1.043 162 T CA 0.861 62.974 62.100 0.022 0.000 1.140 162 T CB -0.004 68.963 68.868 0.165 0.000 0.872 162 T HN 0.147 nan 8.240 nan 0.000 0.446 163 L N 1.315 122.322 121.223 -0.359 0.000 2.027 163 L HA -0.007 4.201 4.340 -0.220 0.000 0.206 163 L C -0.821 175.936 176.870 -0.187 0.000 1.074 163 L CA 1.614 56.214 54.840 -0.400 0.000 0.745 163 L CB -1.211 40.477 42.059 -0.619 0.000 0.898 163 L HN 0.161 nan 8.230 nan 0.000 0.433 164 P HA -0.188 nan 4.420 nan 0.000 0.216 164 P C 1.171 178.455 177.300 -0.027 0.000 1.150 164 P CA 1.476 64.539 63.100 -0.062 0.000 0.837 164 P CB -0.108 31.572 31.700 -0.034 0.000 0.786 165 H N -0.564 118.456 119.070 -0.085 0.000 2.353 165 H HA -0.091 4.332 4.556 -0.221 0.000 0.300 165 H C 1.666 176.942 175.328 -0.087 0.000 1.090 165 H CA 1.426 57.436 56.048 -0.064 0.000 1.327 165 H CB -0.896 28.842 29.762 -0.041 0.000 1.383 165 H HN -0.123 nan 8.280 nan 0.000 0.508 166 L N 0.786 121.901 121.223 -0.181 0.000 2.042 166 L HA -0.136 4.072 4.340 -0.220 0.000 0.210 166 L C 2.204 178.931 176.870 -0.237 0.000 1.076 166 L CA 1.889 56.560 54.840 -0.283 0.000 0.749 166 L CB -0.603 41.262 42.059 -0.323 0.000 0.893 166 L HN 0.423 nan 8.230 nan 0.000 0.432 167 E N -1.167 118.931 120.200 -0.169 0.000 2.347 167 E HA -0.111 4.107 4.350 -0.220 0.000 0.196 167 E C 2.100 178.634 176.600 -0.110 0.000 1.008 167 E CA 0.880 57.209 56.400 -0.118 0.000 0.852 167 E CB -0.063 29.586 29.700 -0.084 0.000 0.783 167 E HN 0.558 nan 8.360 nan 0.000 0.505 168 S N 0.212 115.826 115.700 -0.143 0.000 2.522 168 S HA -0.070 4.268 4.470 -0.220 0.000 0.227 168 S C 0.755 175.269 174.600 -0.144 0.000 0.986 168 S CA 0.119 58.242 58.200 -0.128 0.000 0.929 168 S CB 0.003 63.131 63.200 -0.121 0.000 0.769 168 S HN 0.110 nan 8.310 nan 0.000 0.529 169 Q N 0.828 120.519 119.800 -0.182 0.000 2.257 169 Q HA 0.604 4.812 4.340 -0.220 0.000 0.262 169 Q C -1.127 174.822 176.000 -0.085 0.000 0.997 169 Q CA -0.579 55.140 55.803 -0.141 0.000 0.873 169 Q CB 1.711 30.343 28.738 -0.177 0.000 1.312 169 Q HN 0.188 nan 8.270 nan 0.000 0.450 170 S N 2.024 117.694 115.700 -0.050 0.000 2.594 170 S HA 0.514 4.852 4.470 -0.220 0.000 0.322 170 S C -1.191 173.405 174.600 -0.006 0.000 1.085 170 S CA -0.561 57.624 58.200 -0.025 0.000 1.116 170 S CB -0.063 63.127 63.200 -0.016 0.000 0.979 170 S HN 0.449 nan 8.310 nan 0.000 0.465 171 L N 3.770 124.997 121.223 0.007 0.000 2.349 171 L HA 0.503 4.711 4.340 -0.220 0.000 0.278 171 L C 0.289 177.175 176.870 0.027 0.000 0.996 171 L CA -0.548 54.315 54.840 0.039 0.000 0.825 171 L CB 1.996 44.104 42.059 0.083 0.000 1.243 171 L HN 0.545 nan 8.230 nan 0.000 0.412 172 S N 3.424 119.136 115.700 0.020 0.000 2.528 172 S HA 0.377 4.715 4.470 -0.220 0.000 0.277 172 S C 0.594 175.150 174.600 -0.073 0.000 1.297 172 S CA -0.436 57.749 58.200 -0.024 0.000 1.052 172 S CB 0.391 63.590 63.200 -0.002 0.000 0.917 172 S HN 0.498 nan 8.310 nan 0.000 0.492 173 I N 4.820 125.220 120.570 -0.283 0.000 3.877 173 I HA 0.161 4.198 4.170 -0.220 0.000 0.332 173 I C 1.579 177.139 176.117 -0.928 0.000 1.525 173 I CA 0.150 61.068 61.300 -0.638 0.000 1.146 173 I CB -0.005 37.650 38.000 -0.576 0.000 1.137 173 I HN 0.672 nan 8.210 nan 0.000 0.424 174 Q N 1.779 121.283 119.800 -0.494 0.000 2.170 174 Q HA -0.168 4.040 4.340 -0.220 0.000 0.203 174 Q C 2.193 178.035 176.000 -0.263 0.000 0.976 174 Q CA 1.832 57.430 55.803 -0.341 0.000 0.858 174 Q CB -0.187 28.499 28.738 -0.088 0.000 0.907 174 Q HN 0.648 nan 8.270 nan 0.000 0.433 175 W N -0.919 120.238 121.300 -0.239 0.000 2.392 175 W HA -0.084 4.442 4.660 -0.224 0.000 0.279 175 W C 1.130 177.512 176.519 -0.229 0.000 1.225 175 W CA 1.042 58.265 57.345 -0.203 0.000 1.233 175 W CB -0.810 28.521 29.460 -0.214 0.000 1.122 175 W HN -0.005 nan 8.180 nan 0.000 0.561 176 V N 1.260 120.448 119.914 -1.210 0.000 2.323 176 V HA -0.301 3.687 4.120 -0.220 0.000 0.244 176 V C 2.410 178.273 176.094 -0.384 0.000 1.041 176 V CA 1.816 63.452 62.300 -1.107 0.000 1.025 176 V CB -1.474 29.480 31.823 -1.449 0.000 0.656 176 V HN 0.143 nan 8.190 nan 0.000 0.451 177 Y N 0.698 120.768 120.300 -0.382 0.000 2.207 177 Y HA -0.210 4.208 4.550 -0.221 0.000 0.287 177 Y C 2.730 178.568 175.900 -0.104 0.000 1.156 177 Y CA 0.916 58.907 58.100 -0.182 0.000 1.182 177 Y CB -0.330 38.062 38.460 -0.113 0.000 0.979 177 Y HN 0.340 nan 8.280 nan 0.000 0.521 178 N N 0.650 119.390 118.700 0.066 0.000 2.223 178 N HA -0.137 4.471 4.740 -0.220 0.000 0.185 178 N C 1.675 177.211 175.510 0.043 0.000 1.016 178 N CA 1.180 54.263 53.050 0.056 0.000 0.863 178 N CB -0.327 38.194 38.487 0.058 0.000 0.983 178 N HN 0.415 nan 8.380 nan 0.000 0.429 179 I N 0.702 121.286 120.570 0.024 0.000 2.163 179 I HA -0.200 3.838 4.170 -0.220 0.000 0.240 179 I C 2.020 178.146 176.117 0.016 0.000 1.081 179 I CA 0.813 62.127 61.300 0.023 0.000 1.353 179 I CB -0.286 37.724 38.000 0.018 0.000 1.054 179 I HN 0.031 nan 8.210 nan 0.000 0.407 180 L N 0.434 121.659 121.223 0.003 0.000 2.083 180 L HA -0.226 3.982 4.340 -0.220 0.000 0.209 180 L C 1.594 178.542 176.870 0.131 0.000 1.083 180 L CA 1.228 56.097 54.840 0.047 0.000 0.752 180 L CB -0.569 41.522 42.059 0.052 0.000 0.899 180 L HN 0.289 nan 8.230 nan 0.000 0.433 181 D N -0.339 120.107 120.400 0.077 0.000 2.340 181 D HA -0.029 4.479 4.640 -0.220 0.000 0.220 181 D C 0.419 176.740 176.300 0.036 0.000 1.039 181 D CA 0.192 54.222 54.000 0.050 0.000 0.866 181 D CB 0.213 41.034 40.800 0.034 0.000 0.913 181 D HN 0.074 nan 8.370 nan 0.000 0.523 182 K N 0.041 120.465 120.400 0.039 0.000 3.167 182 K HA -0.192 3.996 4.320 -0.220 0.000 0.272 182 K C 0.704 177.315 176.600 0.018 0.000 1.137 182 K CA 0.385 56.687 56.287 0.025 0.000 0.800 182 K CB -1.966 30.542 32.500 0.014 0.000 1.253 182 K HN 0.355 nan 8.250 nan 0.000 0.497 183 K N -0.488 119.927 120.400 0.025 0.000 2.323 183 K HA 0.201 4.389 4.320 -0.220 0.000 0.197 183 K C 0.826 177.439 176.600 0.022 0.000 1.043 183 K CA 0.984 57.284 56.287 0.022 0.000 0.997 183 K CB 0.630 33.146 32.500 0.027 0.000 0.807 183 K HN 0.317 nan 8.250 nan 0.000 0.497 184 A N 1.018 123.855 122.820 0.028 0.000 2.515 184 A HA 0.398 4.586 4.320 -0.220 0.000 0.298 184 A C -0.886 176.716 177.584 0.031 0.000 1.059 184 A CA -0.538 51.516 52.037 0.029 0.000 0.698 184 A CB 1.060 20.084 19.000 0.040 0.000 1.289 184 A HN 0.303 nan 8.150 nan 0.000 0.404 185 E N -0.424 119.790 120.200 0.023 0.000 2.722 185 E HA -0.317 3.901 4.350 -0.220 0.000 0.265 185 E C 1.155 177.768 176.600 0.021 0.000 1.081 185 E CA 0.733 57.146 56.400 0.023 0.000 0.781 185 E CB -1.694 28.029 29.700 0.037 0.000 1.372 185 E HN 1.149 nan 8.360 nan 0.000 0.423 186 A N 1.278 124.107 122.820 0.015 0.000 1.972 186 A HA -0.231 3.957 4.320 -0.220 0.000 0.219 186 A C 1.872 179.459 177.584 0.004 0.000 1.169 186 A CA 1.733 53.775 52.037 0.009 0.000 0.635 186 A CB -0.201 18.801 19.000 0.004 0.000 0.810 186 A HN 0.501 nan 8.150 nan 0.000 0.446 187 D N -0.675 119.727 120.400 0.003 0.000 2.348 187 D HA -0.126 4.382 4.640 -0.220 0.000 0.216 187 D C 1.624 177.928 176.300 0.006 0.000 0.970 187 D CA 0.543 54.542 54.000 -0.000 0.000 0.889 187 D CB -0.395 40.402 40.800 -0.005 0.000 0.912 187 D HN 0.470 nan 8.370 nan 0.000 0.524 188 R N 0.168 120.677 120.500 0.015 0.000 2.254 188 R HA 0.254 4.462 4.340 -0.220 0.000 0.195 188 R C 0.851 177.181 176.300 0.051 0.000 0.957 188 R CA -0.154 55.963 56.100 0.028 0.000 1.024 188 R CB 0.481 30.798 30.300 0.028 0.000 0.952 188 R HN 0.240 nan 8.270 nan 0.000 0.484 189 I N 1.716 122.311 120.570 0.041 0.000 2.587 189 I HA -0.095 3.943 4.170 -0.220 0.000 0.284 189 I C 1.544 177.698 176.117 0.062 0.000 1.134 189 I CA -0.020 61.310 61.300 0.051 0.000 1.410 189 I CB 1.270 39.280 38.000 0.016 0.000 1.392 189 I HN -0.165 nan 8.210 nan 0.000 0.545 190 V N 7.104 127.087 119.914 0.115 0.000 2.599 190 V HA 0.034 4.022 4.120 -0.220 0.000 0.245 190 V C 0.194 176.398 176.094 0.184 0.000 1.046 190 V CA 0.996 63.379 62.300 0.138 0.000 1.065 190 V CB -0.131 31.818 31.823 0.209 0.000 0.703 190 V HN 0.614 nan 8.190 nan 0.000 0.464 191 F N -0.213 119.740 119.950 0.006 0.000 2.619 191 F HA 0.638 5.034 4.527 -0.219 0.000 0.308 191 F C -0.830 174.900 175.800 -0.116 0.000 1.097 191 F CA -0.873 57.103 58.000 -0.039 0.000 0.953 191 F CB 1.835 40.834 39.000 -0.001 0.000 1.287 191 F HN -0.106 nan 8.300 nan 0.000 0.446 192 E N 3.434 123.019 120.200 -1.025 0.000 2.290 192 E HA 0.212 4.430 4.350 -0.220 0.000 0.274 192 E C -1.874 174.055 176.600 -1.118 0.000 0.889 192 E CA -0.806 55.094 56.400 -0.833 0.000 0.760 192 E CB 1.592 31.060 29.700 -0.387 0.000 1.206 192 E HN 0.571 nan 8.360 nan 0.000 0.419 193 N N 5.367 123.546 118.700 -0.870 0.000 2.527 193 N HA 0.207 4.815 4.740 -0.220 0.000 0.236 193 N C -1.980 173.429 175.510 -0.168 0.000 0.999 193 N CA -2.108 50.682 53.050 -0.434 0.000 0.935 193 N CB 1.303 39.627 38.487 -0.271 0.000 1.132 193 N HN 0.312 nan 8.380 nan 0.000 0.511 194 P HA -0.014 nan 4.420 nan 0.000 0.242 194 P C -0.075 177.080 177.300 -0.242 0.000 1.197 194 P CA 0.195 63.183 63.100 -0.186 0.000 0.765 194 P CB 0.175 31.766 31.700 -0.182 0.000 0.936 195 D N 1.995 122.341 120.400 -0.090 0.000 2.425 195 D HA 0.006 4.514 4.640 -0.220 0.000 0.247 195 D C -1.219 175.058 176.300 -0.039 0.000 1.147 195 D CA -1.442 52.527 54.000 -0.052 0.000 0.879 195 D CB 1.572 42.386 40.800 0.024 0.000 1.179 195 D HN 0.057 nan 8.370 nan 0.000 0.456 196 P HA -0.055 nan 4.420 nan 0.000 0.229 196 P C 1.072 178.413 177.300 0.068 0.000 1.160 196 P CA 0.411 63.495 63.100 -0.026 0.000 0.777 196 P CB 0.498 32.164 31.700 -0.057 0.000 0.814 197 S N -0.380 115.363 115.700 0.071 0.000 2.438 197 S HA 0.030 4.368 4.470 -0.220 0.000 0.220 197 S C 1.139 175.825 174.600 0.142 0.000 1.045 197 S CA 0.618 58.875 58.200 0.095 0.000 0.940 197 S CB -0.460 62.778 63.200 0.063 0.000 0.863 197 S HN -0.087 nan 8.310 nan 0.000 0.539 198 D N 1.166 121.653 120.400 0.144 0.000 2.424 198 D HA 0.333 4.841 4.640 -0.220 0.000 0.220 198 D C 0.442 176.902 176.300 0.266 0.000 1.150 198 D CA 0.077 54.188 54.000 0.186 0.000 0.831 198 D CB 0.513 41.403 40.800 0.150 0.000 0.981 198 D HN 0.400 nan 8.370 nan 0.000 0.500 199 G N 0.311 109.279 108.800 0.280 0.000 2.552 199 G HA2 0.640 4.468 3.960 -0.220 0.000 0.324 199 G HA3 0.640 4.468 3.960 -0.220 0.000 0.324 199 G C -0.671 174.498 174.900 0.448 0.000 1.217 199 G CA -0.707 44.592 45.100 0.331 0.000 0.989 199 G HN 0.100 nan 8.290 nan 0.000 0.490 200 F N -2.454 117.615 119.950 0.198 0.000 2.779 200 F HA 0.747 5.146 4.527 -0.213 0.000 0.316 200 F C -1.487 174.276 175.800 -0.062 0.000 1.164 200 F CA -1.409 56.600 58.000 0.015 0.000 0.924 200 F CB 1.362 40.426 39.000 0.107 0.000 1.348 200 F HN 0.480 nan 8.300 nan 0.000 0.467 201 V N 2.003 121.956 119.914 0.065 0.000 2.604 201 V HA 0.595 4.583 4.120 -0.220 0.000 0.305 201 V C -1.335 174.935 176.094 0.292 0.000 1.043 201 V CA -0.726 61.584 62.300 0.017 0.000 0.888 201 V CB 1.877 33.650 31.823 -0.085 0.000 0.995 201 V HN 0.768 nan 8.190 nan 0.000 0.429 202 L N 6.160 127.541 121.223 0.264 0.000 2.294 202 L HA 0.686 4.894 4.340 -0.220 0.000 0.283 202 L C -0.748 176.233 176.870 0.185 0.000 1.015 202 L CA 0.270 55.277 54.840 0.278 0.000 0.831 202 L CB 1.041 43.302 42.059 0.337 0.000 1.217 202 L HN 0.641 nan 8.230 nan 0.000 0.420 203 I N 6.667 127.334 120.570 0.161 0.000 2.647 203 I HA 0.613 4.651 4.170 -0.220 0.000 0.295 203 I C -2.363 173.843 176.117 0.148 0.000 1.078 203 I CA -2.289 59.095 61.300 0.140 0.000 1.048 203 I CB 2.832 40.896 38.000 0.107 0.000 1.239 203 I HN 0.493 nan 8.210 nan 0.000 0.421 204 P HA 0.147 nan 4.420 nan 0.000 0.274 204 P C -1.348 176.008 177.300 0.093 0.000 1.237 204 P CA -0.142 63.095 63.100 0.227 0.000 0.793 204 P CB 0.447 32.312 31.700 0.275 0.000 0.977 205 D N 0.272 120.677 120.400 0.008 0.000 2.419 205 D HA -0.019 4.489 4.640 -0.220 0.000 0.236 205 D C 0.769 177.076 176.300 0.012 0.000 1.165 205 D CA 0.190 54.089 54.000 -0.168 0.000 0.882 205 D CB 0.409 40.895 40.800 -0.522 0.000 1.201 205 D HN 0.107 nan 8.370 nan 0.000 0.443 206 L N 1.897 123.109 121.223 -0.019 0.000 2.395 206 L HA 0.097 4.305 4.340 -0.220 0.000 0.218 206 L C 1.937 178.831 176.870 0.041 0.000 1.130 206 L CA 1.022 55.861 54.840 -0.002 0.000 0.826 206 L CB -0.356 41.676 42.059 -0.045 0.000 0.941 206 L HN 0.370 nan 8.230 nan 0.000 0.451 207 K N -1.624 118.834 120.400 0.097 0.000 2.356 207 K HA -0.022 4.166 4.320 -0.220 0.000 0.195 207 K C 0.116 176.844 176.600 0.213 0.000 1.037 207 K CA -0.105 56.269 56.287 0.145 0.000 1.014 207 K CB 0.129 32.744 32.500 0.192 0.000 0.815 207 K HN 0.105 nan 8.250 nan 0.000 0.507 208 W N 3.839 125.146 121.300 0.012 0.000 2.416 208 W HA 0.098 4.630 4.660 -0.212 0.000 0.318 208 W C 0.545 177.051 176.519 -0.021 0.000 1.150 208 W CA -1.245 56.093 57.345 -0.013 0.000 1.392 208 W CB -0.211 29.243 29.460 -0.010 0.000 1.311 208 W HN 0.169 nan 8.180 nan 0.000 0.436 209 N N 3.293 121.851 118.700 -0.238 0.000 2.515 209 N HA -0.149 4.459 4.740 -0.220 0.000 0.185 209 N C -0.035 175.095 175.510 -0.633 0.000 1.109 209 N CA 0.474 53.323 53.050 -0.334 0.000 0.903 209 N CB -0.066 38.326 38.487 -0.160 0.000 0.969 209 N HN 0.682 nan 8.380 nan 0.000 0.450 210 Q N -1.163 117.796 119.800 -1.401 0.000 2.502 210 Q HA -0.214 3.994 4.340 -0.220 0.000 0.273 210 Q C 0.133 175.841 176.000 -0.487 0.000 1.127 210 Q CA 0.525 55.488 55.803 -1.400 0.000 0.952 210 Q CB -1.474 26.680 28.738 -0.972 0.000 1.333 210 Q HN 0.437 nan 8.270 nan 0.000 0.494 211 Q N 0.309 119.940 119.800 -0.282 0.000 2.384 211 Q HA 0.052 4.260 4.340 -0.220 0.000 0.207 211 Q C 0.096 176.110 176.000 0.024 0.000 0.904 211 Q CA 0.818 56.571 55.803 -0.084 0.000 0.933 211 Q CB 0.682 29.384 28.738 -0.061 0.000 1.077 211 Q HN 0.518 nan 8.270 nan 0.000 0.522 212 Q N -1.327 118.547 119.800 0.125 0.000 2.527 212 Q HA 0.150 4.358 4.340 -0.220 0.000 0.280 212 Q C -0.582 175.588 176.000 0.284 0.000 0.977 212 Q CA -0.377 55.524 55.803 0.162 0.000 0.837 212 Q CB 0.110 28.907 28.738 0.097 0.000 1.454 212 Q HN 0.149 nan 8.270 nan 0.000 0.387 213 L N 0.810 122.131 121.223 0.162 0.000 2.599 213 L HA 0.011 4.219 4.340 -0.220 0.000 0.230 213 L C 0.756 177.589 176.870 -0.061 0.000 1.141 213 L CA 0.334 55.223 54.840 0.082 0.000 0.877 213 L CB -0.072 42.016 42.059 0.049 0.000 1.009 213 L HN 0.567 nan 8.230 nan 0.000 0.447 214 D N 0.931 121.303 120.400 -0.046 0.000 2.117 214 D HA -0.144 4.364 4.640 -0.220 0.000 0.198 214 D C 0.898 177.055 176.300 -0.237 0.000 0.982 214 D CA 1.325 55.269 54.000 -0.095 0.000 0.828 214 D CB -0.041 40.728 40.800 -0.052 0.000 0.967 214 D HN 0.469 nan 8.370 nan 0.000 0.464 215 D N 0.566 120.712 120.400 -0.423 0.000 2.738 215 D HA 0.054 4.562 4.640 -0.220 0.000 0.246 215 D C 0.513 176.174 176.300 -1.064 0.000 1.270 215 D CA -0.495 52.880 54.000 -1.042 0.000 0.833 215 D CB -0.749 39.442 40.800 -1.015 0.000 1.040 215 D HN 0.104 nan 8.370 nan 0.000 0.487 216 L N 0.982 121.670 121.223 -0.893 0.000 2.540 216 L HA 0.142 4.350 4.340 -0.220 0.000 0.276 216 L C -1.045 175.352 176.870 -0.789 0.000 1.212 216 L CA 0.197 54.187 54.840 -1.417 0.000 0.893 216 L CB 0.218 41.769 42.059 -0.847 0.000 1.138 216 L HN 0.280 nan 8.230 nan 0.000 0.491 217 Y N 5.857 125.509 120.300 -1.081 0.000 2.274 217 Y HA 0.399 4.821 4.550 -0.213 0.000 0.323 217 Y C -1.666 174.206 175.900 -0.047 0.000 1.171 217 Y CA -1.320 56.627 58.100 -0.255 0.000 1.163 217 Y CB 0.942 39.420 38.460 0.031 0.000 1.183 217 Y HN 0.501 nan 8.280 nan 0.000 0.424 218 L N 5.914 127.293 121.223 0.260 0.000 2.286 218 L HA 0.675 4.883 4.340 -0.220 0.000 0.265 218 L C -0.839 176.185 176.870 0.258 0.000 1.012 218 L CA -0.797 54.162 54.840 0.199 0.000 0.818 218 L CB 2.194 44.349 42.059 0.160 0.000 1.337 218 L HN 0.478 nan 8.230 nan 0.000 0.438 219 I N 0.619 121.288 120.570 0.166 0.000 2.569 219 I HA 0.639 4.677 4.170 -0.220 0.000 0.290 219 I C -0.641 175.589 176.117 0.187 0.000 1.088 219 I CA -0.642 60.751 61.300 0.156 0.000 1.047 219 I CB 2.079 40.114 38.000 0.058 0.000 1.237 219 I HN 0.612 nan 8.210 nan 0.000 0.421 220 A N 7.682 130.639 122.820 0.228 0.000 2.260 220 A HA 0.802 4.990 4.320 -0.220 0.000 0.308 220 A C -0.537 177.164 177.584 0.194 0.000 1.254 220 A CA -0.288 51.886 52.037 0.227 0.000 0.874 220 A CB 0.132 19.219 19.000 0.146 0.000 1.153 220 A HN 0.653 nan 8.150 nan 0.000 0.527 221 I N 3.416 124.116 120.570 0.217 0.000 2.362 221 I HA 0.234 4.272 4.170 -0.220 0.000 0.289 221 I C 0.477 176.703 176.117 0.182 0.000 0.994 221 I CA -0.631 60.774 61.300 0.176 0.000 1.158 221 I CB 1.405 39.433 38.000 0.047 0.000 1.315 221 I HN 0.831 nan 8.210 nan 0.000 0.451 222 C N 4.413 123.870 119.300 0.262 0.000 2.652 222 C HA 0.219 4.547 4.460 -0.220 0.000 0.412 222 C C 1.719 176.856 174.990 0.245 0.000 1.294 222 C CA -0.324 58.852 59.018 0.263 0.000 2.127 222 C CB 0.344 28.214 27.740 0.217 0.000 2.691 222 C HN 0.783 nan 8.230 nan 0.000 0.615 223 H N 0.552 119.760 119.070 0.229 0.000 2.395 223 H HA 0.060 4.485 4.556 -0.219 0.000 0.299 223 H C 1.280 176.688 175.328 0.134 0.000 1.070 223 H CA 1.305 57.443 56.048 0.149 0.000 1.356 223 H CB -0.045 29.763 29.762 0.077 0.000 1.401 223 H HN 0.679 nan 8.280 nan 0.000 0.524 224 R N 1.663 122.304 120.500 0.236 0.000 2.522 224 R HA 0.044 4.252 4.340 -0.220 0.000 0.284 224 R C -0.373 175.949 176.300 0.036 0.000 1.032 224 R CA -0.057 56.116 56.100 0.122 0.000 1.049 224 R CB 0.431 30.799 30.300 0.114 0.000 0.956 224 R HN 0.024 nan 8.270 nan 0.000 0.422 225 R N 1.386 121.891 120.500 0.007 0.000 2.536 225 R HA 0.411 4.619 4.340 -0.220 0.000 0.279 225 R C 0.670 176.940 176.300 -0.050 0.000 1.001 225 R CA 0.519 56.594 56.100 -0.042 0.000 1.027 225 R CB 1.757 32.033 30.300 -0.040 0.000 1.096 225 R HN 0.889 nan 8.270 nan 0.000 0.502 226 G N 0.988 109.755 108.800 -0.056 0.000 2.184 226 G HA2 -0.210 3.618 3.960 -0.220 0.000 0.206 226 G HA3 -0.210 3.618 3.960 -0.220 0.000 0.206 226 G C -0.045 174.839 174.900 -0.026 0.000 0.995 226 G CA -0.444 44.655 45.100 -0.002 0.000 0.651 226 G HN 0.446 nan 8.290 nan 0.000 0.511 227 I N 1.722 122.217 120.570 -0.125 0.000 2.276 227 I HA 0.330 4.368 4.170 -0.220 0.000 0.290 227 I C 1.679 177.751 176.117 -0.076 0.000 1.109 227 I CA -0.674 60.537 61.300 -0.148 0.000 1.229 227 I CB 0.791 38.618 38.000 -0.289 0.000 1.452 227 I HN 0.044 nan 8.210 nan 0.000 0.497 228 R N 2.739 123.268 120.500 0.049 0.000 2.090 228 R HA -0.008 4.200 4.340 -0.220 0.000 0.228 228 R C 0.675 177.104 176.300 0.215 0.000 1.110 228 R CA 1.002 57.225 56.100 0.205 0.000 0.973 228 R CB 0.022 30.492 30.300 0.283 0.000 0.869 228 R HN 0.777 nan 8.270 nan 0.000 0.440 229 S N -2.306 113.458 115.700 0.106 0.000 2.655 229 S HA 0.081 4.419 4.470 -0.220 0.000 0.266 229 S C 0.303 174.846 174.600 -0.096 0.000 1.149 229 S CA -0.885 57.351 58.200 0.059 0.000 0.818 229 S CB 0.433 63.813 63.200 0.301 0.000 1.130 229 S HN -0.060 nan 8.310 nan 0.000 0.476 230 L N 1.323 122.429 121.223 -0.196 0.000 2.103 230 L HA -0.048 4.160 4.340 -0.220 0.000 0.215 230 L C 2.703 179.320 176.870 -0.422 0.000 1.080 230 L CA 1.821 56.375 54.840 -0.477 0.000 0.764 230 L CB -0.765 40.852 42.059 -0.736 0.000 0.890 230 L HN 0.672 nan 8.230 nan 0.000 0.435 231 R N -0.586 119.692 120.500 -0.370 0.000 2.293 231 R HA -0.091 4.117 4.340 -0.220 0.000 0.219 231 R C 1.039 177.245 176.300 -0.157 0.000 1.091 231 R CA 0.941 56.809 56.100 -0.386 0.000 1.004 231 R CB -0.491 29.277 30.300 -0.887 0.000 0.865 231 R HN 0.484 nan 8.270 nan 0.000 0.469 232 D N -0.006 120.341 120.400 -0.088 0.000 2.379 232 D HA 0.100 4.608 4.640 -0.220 0.000 0.208 232 D C 0.386 176.702 176.300 0.027 0.000 1.065 232 D CA 0.063 54.063 54.000 0.002 0.000 0.848 232 D CB 0.459 41.256 40.800 -0.006 0.000 0.949 232 D HN 0.076 nan 8.370 nan 0.000 0.509 233 L N 1.264 122.473 121.223 -0.024 0.000 2.367 233 L HA 0.210 4.418 4.340 -0.220 0.000 0.275 233 L C 0.983 178.000 176.870 0.244 0.000 1.129 233 L CA 0.163 55.056 54.840 0.089 0.000 0.839 233 L CB 0.998 43.005 42.059 -0.087 0.000 1.133 233 L HN -0.051 nan 8.230 nan 0.000 0.453 234 T N -0.726 114.044 114.554 0.359 0.000 2.838 234 T HA 0.432 4.650 4.350 -0.220 0.000 0.292 234 T C -2.398 172.362 174.700 0.101 0.000 1.113 234 T CA -1.797 60.405 62.100 0.170 0.000 1.008 234 T CB 1.968 70.881 68.868 0.075 0.000 1.259 234 T HN 0.192 nan 8.240 nan 0.000 0.520 235 P HA 0.036 nan 4.420 nan 0.000 0.231 235 P C 1.094 178.372 177.300 -0.036 0.000 1.158 235 P CA 0.637 63.750 63.100 0.021 0.000 0.763 235 P CB 0.079 31.789 31.700 0.017 0.000 0.805 236 E N -0.706 119.411 120.200 -0.139 0.000 2.204 236 E HA -0.206 4.012 4.350 -0.220 0.000 0.195 236 E C 1.139 177.581 176.600 -0.263 0.000 0.990 236 E CA 0.850 57.100 56.400 -0.251 0.000 0.821 236 E CB -0.098 29.360 29.700 -0.403 0.000 0.750 236 E HN 0.417 nan 8.360 nan 0.000 0.477 237 H N -0.419 118.670 119.070 0.032 0.000 2.539 237 H HA 0.069 4.494 4.556 -0.220 0.000 0.269 237 H C 1.962 177.311 175.328 0.035 0.000 0.980 237 H CA 0.136 56.202 56.048 0.030 0.000 1.152 237 H CB 0.306 30.076 29.762 0.013 0.000 1.407 237 H HN 0.231 nan 8.280 nan 0.000 0.564 238 L N 0.959 122.248 121.223 0.109 0.000 2.042 238 L HA -0.120 4.088 4.340 -0.220 0.000 0.210 238 L C -0.369 176.555 176.870 0.091 0.000 1.076 238 L CA 1.343 56.236 54.840 0.088 0.000 0.749 238 L CB -1.245 40.851 42.059 0.061 0.000 0.893 238 L HN 0.210 nan 8.230 nan 0.000 0.432 239 P HA -0.212 nan 4.420 nan 0.000 0.215 239 P C 1.713 179.094 177.300 0.135 0.000 1.153 239 P CA 1.143 64.302 63.100 0.098 0.000 0.853 239 P CB 0.023 31.771 31.700 0.080 0.000 0.788 240 L N -0.818 120.494 121.223 0.148 0.000 2.012 240 L HA -0.161 4.047 4.340 -0.220 0.000 0.210 240 L C 2.135 179.080 176.870 0.125 0.000 1.073 240 L CA 1.914 56.858 54.840 0.173 0.000 0.748 240 L CB -1.363 40.805 42.059 0.182 0.000 0.891 240 L HN -0.136 nan 8.230 nan 0.000 0.431 241 L N -1.020 120.258 121.223 0.091 0.000 2.141 241 L HA -0.119 4.089 4.340 -0.220 0.000 0.209 241 L C 2.734 179.637 176.870 0.054 0.000 1.094 241 L CA 1.039 55.900 54.840 0.035 0.000 0.763 241 L CB -0.521 41.553 42.059 0.024 0.000 0.908 241 L HN 0.206 nan 8.230 nan 0.000 0.437 242 R N -0.221 120.352 120.500 0.122 0.000 2.090 242 R HA -0.074 4.133 4.340 -0.220 0.000 0.228 242 R C 2.120 178.580 176.300 0.266 0.000 1.110 242 R CA 0.944 57.182 56.100 0.229 0.000 0.973 242 R CB -0.233 30.187 30.300 0.199 0.000 0.869 242 R HN 0.378 nan 8.270 nan 0.000 0.440 243 N N 0.982 119.809 118.700 0.212 0.000 2.084 243 N HA -0.136 4.472 4.740 -0.220 0.000 0.190 243 N C 1.846 177.452 175.510 0.159 0.000 1.030 243 N CA 1.263 54.488 53.050 0.293 0.000 0.849 243 N CB -0.193 38.540 38.487 0.409 0.000 1.012 243 N HN 0.178 nan 8.380 nan 0.000 0.423 244 I N 0.500 120.981 120.570 -0.150 0.000 2.127 244 I HA -0.269 3.769 4.170 -0.220 0.000 0.241 244 I C 2.265 178.316 176.117 -0.109 0.000 1.075 244 I CA 0.805 61.756 61.300 -0.581 0.000 1.334 244 I CB -0.279 37.460 38.000 -0.435 0.000 1.040 244 I HN 0.080 nan 8.210 nan 0.000 0.405 245 L N 0.483 121.683 121.223 -0.039 0.000 1.976 245 L HA -0.257 3.951 4.340 -0.220 0.000 0.209 245 L C 2.484 179.298 176.870 -0.092 0.000 1.071 245 L CA 2.191 56.983 54.840 -0.080 0.000 0.746 245 L CB -0.801 41.107 42.059 -0.251 0.000 0.890 245 L HN 0.214 nan 8.230 nan 0.000 0.432 246 H N -1.535 117.576 119.070 0.070 0.000 2.372 246 H HA 0.005 4.431 4.556 -0.217 0.000 0.301 246 H C 2.230 177.581 175.328 0.039 0.000 1.065 246 H CA 1.531 57.615 56.048 0.062 0.000 1.364 246 H CB 0.025 29.822 29.762 0.058 0.000 1.406 246 H HN 0.450 nan 8.280 nan 0.000 0.521 247 Q N -0.214 119.687 119.800 0.169 0.000 2.123 247 Q HA -0.037 4.171 4.340 -0.220 0.000 0.199 247 Q C 2.578 178.463 176.000 -0.192 0.000 0.966 247 Q CA 0.887 56.707 55.803 0.028 0.000 0.845 247 Q CB 0.014 28.928 28.738 0.293 0.000 0.907 247 Q HN 0.555 nan 8.270 nan 0.000 0.439 248 G N 0.955 109.710 108.800 -0.075 0.000 2.440 248 G HA2 -0.303 3.525 3.960 -0.220 0.000 0.218 248 G HA3 -0.303 3.525 3.960 -0.220 0.000 0.218 248 G C 1.273 175.988 174.900 -0.309 0.000 1.154 248 G CA 0.662 45.548 45.100 -0.357 0.000 0.767 248 G HN 0.282 nan 8.290 nan 0.000 0.552 249 Q N -0.411 119.372 119.800 -0.028 0.000 2.083 249 Q HA -0.054 4.154 4.340 -0.220 0.000 0.198 249 Q C 2.602 178.593 176.000 -0.015 0.000 0.969 249 Q CA 1.220 57.048 55.803 0.043 0.000 0.838 249 Q CB -0.060 28.729 28.738 0.085 0.000 0.900 249 Q HN 0.356 nan 8.270 nan 0.000 0.436 250 E N 0.553 120.722 120.200 -0.053 0.000 2.110 250 E HA -0.160 4.058 4.350 -0.220 0.000 0.193 250 E C 1.661 178.191 176.600 -0.117 0.000 0.988 250 E CA 1.317 57.679 56.400 -0.063 0.000 0.804 250 E CB -0.188 29.476 29.700 -0.060 0.000 0.745 250 E HN 0.385 nan 8.360 nan 0.000 0.458 251 A N -0.091 122.578 122.820 -0.251 0.000 2.016 251 A HA -0.032 4.156 4.320 -0.220 0.000 0.217 251 A C 2.143 179.693 177.584 -0.056 0.000 1.162 251 A CA 0.701 52.598 52.037 -0.232 0.000 0.662 251 A CB -0.353 18.354 19.000 -0.489 0.000 0.812 251 A HN 0.194 nan 8.150 nan 0.000 0.450 252 I N -0.856 119.711 120.570 -0.005 0.000 2.286 252 I HA -0.165 3.873 4.170 -0.220 0.000 0.245 252 I C 2.357 178.575 176.117 0.169 0.000 1.104 252 I CA 0.714 62.121 61.300 0.179 0.000 1.397 252 I CB -0.216 37.873 38.000 0.149 0.000 1.072 252 I HN 0.372 nan 8.210 nan 0.000 0.417 253 L N 0.633 121.910 121.223 0.091 0.000 1.971 253 L HA -0.290 3.918 4.340 -0.220 0.000 0.215 253 L C 2.538 179.443 176.870 0.058 0.000 1.072 253 L CA 2.020 56.910 54.840 0.084 0.000 0.758 253 L CB -0.928 41.166 42.059 0.058 0.000 0.889 253 L HN 0.254 nan 8.230 nan 0.000 0.433 254 Q N -0.551 119.261 119.800 0.019 0.000 2.084 254 Q HA -0.251 3.957 4.340 -0.220 0.000 0.202 254 Q C 2.467 178.442 176.000 -0.041 0.000 0.978 254 Q CA 1.980 57.781 55.803 -0.002 0.000 0.844 254 Q CB -0.060 28.673 28.738 -0.007 0.000 0.898 254 Q HN 0.499 nan 8.270 nan 0.000 0.426 255 R N -0.787 119.652 120.500 -0.102 0.000 2.057 255 R HA -0.072 4.136 4.340 -0.220 0.000 0.224 255 R C 1.367 177.478 176.300 -0.315 0.000 1.136 255 R CA 1.682 57.596 56.100 -0.310 0.000 0.968 255 R CB -0.521 29.433 30.300 -0.578 0.000 0.863 255 R HN 0.278 nan 8.270 nan 0.000 0.433 256 Y N 0.425 120.780 120.300 0.093 0.000 2.467 256 Y HA 0.393 4.812 4.550 -0.219 0.000 0.250 256 Y C 0.009 175.961 175.900 0.087 0.000 1.155 256 Y CA -0.407 57.763 58.100 0.116 0.000 1.249 256 Y CB 0.693 39.268 38.460 0.192 0.000 1.146 256 Y HN -0.073 nan 8.280 nan 0.000 0.524 257 R N -0.533 120.071 120.500 0.174 0.000 3.776 257 R HA -0.228 3.980 4.340 -0.220 0.000 0.312 257 R C -0.378 176.002 176.300 0.133 0.000 1.181 257 R CA 0.697 56.871 56.100 0.124 0.000 0.836 257 R CB -2.479 27.881 30.300 0.099 0.000 1.324 257 R HN 0.470 nan 8.270 nan 0.000 0.501 258 M N 1.016 120.713 119.600 0.161 0.000 2.268 258 M HA 0.316 4.664 4.480 -0.220 0.000 0.344 258 M C 0.159 176.561 176.300 0.170 0.000 1.106 258 M CA -0.335 55.057 55.300 0.152 0.000 1.010 258 M CB 1.184 33.861 32.600 0.129 0.000 1.649 258 M HN -0.104 nan 8.290 nan 0.000 0.443 259 K N 2.434 122.966 120.400 0.220 0.000 2.126 259 K HA 0.278 4.466 4.320 -0.220 0.000 0.257 259 K C 0.974 177.655 176.600 0.135 0.000 1.007 259 K CA 0.310 56.691 56.287 0.157 0.000 0.928 259 K CB 1.235 33.810 32.500 0.125 0.000 1.013 259 K HN 1.012 nan 8.250 nan 0.000 0.473 260 G N 1.468 110.318 108.800 0.083 0.000 2.432 260 G HA2 -0.250 3.578 3.960 -0.220 0.000 0.219 260 G HA3 -0.250 3.578 3.960 -0.220 0.000 0.219 260 G C 0.824 175.744 174.900 0.034 0.000 1.135 260 G CA 1.026 46.166 45.100 0.068 0.000 0.767 260 G HN 0.746 nan 8.290 nan 0.000 0.550 261 D N -0.575 119.814 120.400 -0.019 0.000 2.378 261 D HA -0.027 4.480 4.640 -0.220 0.000 0.227 261 D C 1.279 177.497 176.300 -0.137 0.000 1.012 261 D CA 0.410 54.358 54.000 -0.087 0.000 0.905 261 D CB -0.738 39.986 40.800 -0.126 0.000 0.895 261 D HN 0.494 nan 8.370 nan 0.000 0.532 262 H N -0.873 118.214 119.070 0.029 0.000 2.529 262 H HA 0.382 4.805 4.556 -0.222 0.000 0.277 262 H C -0.064 175.283 175.328 0.031 0.000 1.004 262 H CA -0.276 55.789 56.048 0.028 0.000 1.167 262 H CB 0.568 30.351 29.762 0.035 0.000 1.445 262 H HN 0.000 nan 8.280 nan 0.000 0.554 263 L N 1.299 122.599 121.223 0.128 0.000 2.356 263 L HA 0.383 4.591 4.340 -0.220 0.000 0.277 263 L C -0.203 176.699 176.870 0.052 0.000 0.996 263 L CA -0.713 54.193 54.840 0.109 0.000 0.822 263 L CB 2.315 44.466 42.059 0.153 0.000 1.256 263 L HN 0.085 nan 8.230 nan 0.000 0.413 264 R N 3.048 123.579 120.500 0.051 0.000 2.196 264 R HA 0.490 4.698 4.340 -0.220 0.000 0.340 264 R C -1.372 174.970 176.300 0.070 0.000 1.043 264 R CA -0.383 55.743 56.100 0.044 0.000 0.883 264 R CB 0.913 31.226 30.300 0.021 0.000 1.078 264 R HN 0.390 nan 8.270 nan 0.000 0.462 265 V N 7.010 126.893 119.914 -0.052 0.000 2.378 265 V HA 0.433 4.421 4.120 -0.220 0.000 0.288 265 V C -1.040 174.951 176.094 -0.171 0.000 1.016 265 V CA -0.683 61.398 62.300 -0.364 0.000 0.840 265 V CB 0.770 32.254 31.823 -0.566 0.000 0.994 265 V HN 0.792 nan 8.190 nan 0.000 0.431 266 Y N 3.519 123.614 120.300 -0.342 0.000 2.624 266 Y HA 0.844 5.281 4.550 -0.189 0.000 0.334 266 Y C -1.693 174.100 175.900 -0.179 0.000 1.155 266 Y CA -1.631 56.336 58.100 -0.222 0.000 1.046 266 Y CB 1.192 39.541 38.460 -0.186 0.000 1.316 266 Y HN 0.351 nan 8.280 nan 0.000 0.457 267 L N 2.323 123.529 121.223 -0.029 0.000 2.352 267 L HA 0.516 4.724 4.340 -0.220 0.000 0.269 267 L C -0.371 176.549 176.870 0.083 0.000 1.034 267 L CA -0.585 54.193 54.840 -0.103 0.000 0.806 267 L CB 1.141 43.104 42.059 -0.160 0.000 1.244 267 L HN 0.788 nan 8.230 nan 0.000 0.447 268 H N 0.083 119.172 119.070 0.032 0.000 2.467 268 H HA 0.423 4.838 4.556 -0.234 0.000 0.331 268 H C -1.541 173.812 175.328 0.041 0.000 1.120 268 H CA -0.387 55.696 56.048 0.058 0.000 1.270 268 H CB 1.402 31.153 29.762 -0.019 0.000 1.466 268 H HN 0.478 nan 8.280 nan 0.000 0.504 269 Y N 3.170 123.534 120.300 0.107 0.000 2.361 269 Y HA 0.254 4.666 4.550 -0.231 0.000 0.328 269 Y C -1.337 174.538 175.900 -0.042 0.000 1.044 269 Y CA -0.815 57.246 58.100 -0.065 0.000 1.085 269 Y CB 0.833 39.193 38.460 -0.167 0.000 1.194 269 Y HN 0.478 nan 8.280 nan 0.000 0.438 270 L N 7.935 128.775 121.223 -0.638 0.000 2.439 270 L HA 0.350 4.558 4.340 -0.220 0.000 0.269 270 L C -1.968 174.644 176.870 -0.430 0.000 1.179 270 L CA -1.819 52.478 54.840 -0.905 0.000 0.828 270 L CB 0.389 41.964 42.059 -0.807 0.000 1.106 270 L HN 0.484 nan 8.230 nan 0.000 0.467 271 P HA 0.032 nan 4.420 nan 0.000 0.276 271 P C 0.221 177.337 177.300 -0.307 0.000 1.252 271 P CA -0.455 62.440 63.100 -0.342 0.000 0.802 271 P CB 1.244 32.660 31.700 -0.474 0.000 1.035 272 S N 1.322 116.991 115.700 -0.051 0.000 2.428 272 S HA -0.045 4.293 4.470 -0.220 0.000 0.230 272 S C 0.351 175.042 174.600 0.151 0.000 1.014 272 S CA 0.543 58.785 58.200 0.070 0.000 0.957 272 S CB -0.829 62.510 63.200 0.232 0.000 0.784 272 S HN 0.546 nan 8.310 nan 0.000 0.499 273 Y N -2.161 118.174 120.300 0.058 0.000 2.534 273 Y HA 0.633 5.055 4.550 -0.213 0.000 0.345 273 Y C -1.302 174.587 175.900 -0.018 0.000 1.031 273 Y CA -1.784 56.350 58.100 0.057 0.000 1.022 273 Y CB 0.337 38.875 38.460 0.129 0.000 1.292 273 Y HN -0.082 nan 8.280 nan 0.000 0.459 274 Y N 2.404 122.869 120.300 0.275 0.000 2.903 274 Y HA 0.280 4.700 4.550 -0.218 0.000 0.387 274 Y C -0.221 175.820 175.900 0.235 0.000 1.189 274 Y CA -0.069 58.141 58.100 0.184 0.000 1.856 274 Y CB -0.363 38.170 38.460 0.122 0.000 1.917 274 Y HN 0.786 nan 8.280 nan 0.000 0.448 275 H N 0.061 119.282 119.070 0.252 0.000 2.924 275 H HA 0.329 4.753 4.556 -0.222 0.000 0.333 275 H C -0.957 174.484 175.328 0.189 0.000 0.979 275 H CA -1.309 54.867 56.048 0.214 0.000 1.326 275 H CB 0.974 30.858 29.762 0.205 0.000 1.600 275 H HN 0.293 nan 8.280 nan 0.000 0.520 276 L N 7.040 128.333 121.223 0.116 0.000 2.706 276 L HA 0.004 4.212 4.340 -0.220 0.000 0.282 276 L C -0.525 176.474 176.870 0.215 0.000 1.219 276 L CA 1.057 55.933 54.840 0.059 0.000 0.935 276 L CB -0.363 41.643 42.059 -0.088 0.000 1.204 276 L HN 0.747 nan 8.230 nan 0.000 0.491 277 H N 3.151 122.157 119.070 -0.108 0.000 3.012 277 H HA 0.709 5.138 4.556 -0.212 0.000 0.367 277 H C -1.518 173.647 175.328 -0.271 0.000 1.211 277 H CA -1.132 54.832 56.048 -0.140 0.000 1.139 277 H CB 0.969 30.644 29.762 -0.145 0.000 1.838 277 H HN 0.319 nan 8.280 nan 0.000 0.550 278 V N 2.090 121.849 119.914 -0.258 0.000 2.735 278 V HA 0.267 4.255 4.120 -0.220 0.000 0.310 278 V C -0.289 175.538 176.094 -0.445 0.000 1.061 278 V CA -0.784 61.283 62.300 -0.388 0.000 0.913 278 V CB 1.934 33.592 31.823 -0.275 0.000 1.005 278 V HN 0.795 nan 8.190 nan 0.000 0.428 279 H N 3.538 122.279 119.070 -0.548 0.000 2.476 279 H HA 0.459 4.885 4.556 -0.217 0.000 0.328 279 H C -1.450 173.581 175.328 -0.496 0.000 1.073 279 H CA -0.284 55.502 56.048 -0.435 0.000 1.229 279 H CB 1.472 30.661 29.762 -0.954 0.000 1.432 279 H HN 0.458 nan 8.280 nan 0.000 0.477 280 F N 2.199 122.161 119.950 0.021 0.000 2.347 280 F HA 0.195 4.600 4.527 -0.203 0.000 0.366 280 F C 0.733 176.579 175.800 0.077 0.000 1.107 280 F CA -0.602 57.413 58.000 0.026 0.000 1.058 280 F CB 1.513 40.529 39.000 0.026 0.000 1.236 280 F HN 0.384 nan 8.300 nan 0.000 0.456 281 T N -0.029 114.616 114.554 0.153 0.000 2.924 281 T HA 0.856 5.073 4.350 -0.220 0.000 0.291 281 T C -0.177 174.574 174.700 0.085 0.000 1.045 281 T CA -1.110 61.050 62.100 0.100 0.000 1.015 281 T CB 1.787 70.665 68.868 0.016 0.000 1.103 281 T HN 0.643 nan 8.240 nan 0.000 0.496 282 A N 1.778 124.632 122.820 0.057 0.000 2.462 282 A HA 0.449 4.637 4.320 -0.220 0.000 0.243 282 A C 1.345 178.985 177.584 0.092 0.000 1.076 282 A CA -0.624 51.443 52.037 0.051 0.000 0.773 282 A CB -0.189 18.797 19.000 -0.023 0.000 1.010 282 A HN 1.012 nan 8.150 nan 0.000 0.493 283 L N 3.227 124.505 121.223 0.092 0.000 2.127 283 L HA -0.035 4.173 4.340 -0.220 0.000 0.211 283 L C 2.226 179.133 176.870 0.061 0.000 1.089 283 L CA 2.696 57.576 54.840 0.066 0.000 0.757 283 L CB -0.708 41.404 42.059 0.088 0.000 0.899 283 L HN 0.787 nan 8.230 nan 0.000 0.434 284 G N -1.772 107.080 108.800 0.087 0.000 2.598 284 G HA2 -0.206 3.622 3.960 -0.220 0.000 0.215 284 G HA3 -0.206 3.622 3.960 -0.220 0.000 0.215 284 G C 0.612 175.597 174.900 0.142 0.000 1.131 284 G CA -0.055 45.096 45.100 0.085 0.000 0.785 284 G HN 0.373 nan 8.290 nan 0.000 0.539 285 F N 1.527 121.444 119.950 -0.055 0.000 2.313 285 F HA 0.382 4.784 4.527 -0.209 0.000 0.369 285 F C 0.121 175.871 175.800 -0.083 0.000 1.109 285 F CA -1.063 56.895 58.000 -0.070 0.000 1.132 285 F CB 0.718 39.653 39.000 -0.107 0.000 1.291 285 F HN 0.024 nan 8.300 nan 0.000 0.496 286 E N 5.653 125.735 120.200 -0.198 0.000 2.110 286 E HA 0.213 4.431 4.350 -0.220 0.000 0.300 286 E C 0.198 176.467 176.600 -0.552 0.000 1.278 286 E CA -0.516 55.694 56.400 -0.317 0.000 1.365 286 E CB 0.372 29.979 29.700 -0.155 0.000 1.283 286 E HN 0.626 nan 8.360 nan 0.000 0.490 287 A N 3.037 125.246 122.820 -1.017 0.000 2.445 287 A HA 0.242 4.430 4.320 -0.220 0.000 0.242 287 A C -2.128 175.172 177.584 -0.473 0.000 1.075 287 A CA -1.219 50.156 52.037 -1.104 0.000 0.777 287 A CB -0.031 18.123 19.000 -1.410 0.000 1.013 287 A HN 0.189 nan 8.150 nan 0.000 0.493 288 P HA 0.309 nan 4.420 nan 0.000 0.265 288 P C 0.944 178.184 177.300 -0.099 0.000 1.193 288 P CA 1.641 64.655 63.100 -0.143 0.000 0.765 288 P CB 0.713 32.377 31.700 -0.061 0.000 0.823 289 G N 2.059 110.800 108.800 -0.099 0.000 2.213 289 G HA2 -0.267 3.561 3.960 -0.220 0.000 0.226 289 G HA3 -0.267 3.561 3.960 -0.220 0.000 0.226 289 G C 0.929 175.830 174.900 0.002 0.000 0.992 289 G CA 0.324 45.415 45.100 -0.015 0.000 0.632 289 G HN 0.589 nan 8.290 nan 0.000 0.511 290 S N 0.516 116.063 115.700 -0.255 0.000 2.603 290 S HA 0.503 4.841 4.470 -0.220 0.000 0.220 290 S C 1.402 175.771 174.600 -0.384 0.000 0.967 290 S CA 0.839 58.691 58.200 -0.579 0.000 0.920 290 S CB 0.342 63.169 63.200 -0.623 0.000 0.773 290 S HN 1.587 nan 8.310 nan 0.000 0.529 291 G N 0.898 109.560 108.800 -0.230 0.000 2.491 291 G HA2 0.330 4.158 3.960 -0.220 0.000 0.242 291 G HA3 0.330 4.158 3.960 -0.220 0.000 0.242 291 G C 0.864 175.669 174.900 -0.159 0.000 1.266 291 G CA -0.193 44.806 45.100 -0.168 0.000 0.844 291 G HN 0.252 nan 8.290 nan 0.000 0.571 292 V N 1.355 121.181 119.914 -0.147 0.000 2.453 292 V HA -0.174 3.814 4.120 -0.220 0.000 0.252 292 V C 2.670 178.697 176.094 -0.112 0.000 1.068 292 V CA 2.772 64.982 62.300 -0.149 0.000 1.070 292 V CB -0.283 31.469 31.823 -0.118 0.000 0.664 292 V HN 0.923 nan 8.190 nan 0.000 0.461 293 E N 0.033 120.201 120.200 -0.054 0.000 2.418 293 E HA -0.239 3.979 4.350 -0.220 0.000 0.197 293 E C 2.110 178.765 176.600 0.091 0.000 1.026 293 E CA 1.417 57.827 56.400 0.016 0.000 0.862 293 E CB -0.136 29.571 29.700 0.011 0.000 0.799 293 E HN 0.689 nan 8.360 nan 0.000 0.518 294 R N 0.074 120.609 120.500 0.058 0.000 2.320 294 R HA 0.317 4.525 4.340 -0.220 0.000 0.193 294 R C 0.530 176.991 176.300 0.269 0.000 0.885 294 R CA 0.663 56.851 56.100 0.147 0.000 1.085 294 R CB 0.597 30.909 30.300 0.020 0.000 1.253 294 R HN 0.099 nan 8.270 nan 0.000 0.636 295 A N 1.019 123.901 122.820 0.103 0.000 2.322 295 A HA 0.353 4.541 4.320 -0.220 0.000 0.269 295 A C -1.073 176.490 177.584 -0.036 0.000 1.094 295 A CA -0.025 52.070 52.037 0.096 0.000 0.807 295 A CB 0.280 19.062 19.000 -0.362 0.000 1.047 295 A HN 0.435 nan 8.150 nan 0.000 0.487 296 H N 1.837 120.958 119.070 0.086 0.000 2.924 296 H HA 0.265 4.802 4.556 -0.032 0.000 0.333 296 H C -1.035 174.314 175.328 0.034 0.000 0.979 296 H CA -0.474 55.602 56.048 0.046 0.000 1.326 296 H CB 1.238 31.024 29.762 0.040 0.000 1.600 296 H HN 0.557 nan 8.280 nan 0.000 0.520 297 L N 3.883 125.146 121.223 0.066 0.000 2.499 297 L HA -0.048 4.160 4.340 -0.220 0.000 0.273 297 L C 1.959 178.831 176.870 0.003 0.000 1.195 297 L CA 0.067 54.922 54.840 0.025 0.000 0.882 297 L CB 0.949 42.994 42.059 -0.023 0.000 1.133 297 L HN 0.542 nan 8.230 nan 0.000 0.483 298 L N 3.052 124.239 121.223 -0.060 0.000 2.083 298 L HA -0.208 4.000 4.340 -0.220 0.000 0.209 298 L C 2.499 179.331 176.870 -0.063 0.000 1.083 298 L CA 1.608 56.389 54.840 -0.097 0.000 0.752 298 L CB -0.101 41.846 42.059 -0.188 0.000 0.899 298 L HN 0.946 nan 8.230 nan 0.000 0.433 299 A N -0.040 122.741 122.820 -0.066 0.000 1.883 299 A HA -0.247 3.941 4.320 -0.220 0.000 0.217 299 A C 2.006 179.585 177.584 -0.009 0.000 1.186 299 A CA 1.858 53.871 52.037 -0.040 0.000 0.624 299 A CB -0.467 18.504 19.000 -0.048 0.000 0.822 299 A HN 0.581 nan 8.150 nan 0.000 0.444 300 E N -0.439 119.758 120.200 -0.004 0.000 2.152 300 E HA -0.064 4.154 4.350 -0.220 0.000 0.192 300 E C 1.947 178.570 176.600 0.038 0.000 0.983 300 E CA 0.948 57.353 56.400 0.008 0.000 0.818 300 E CB -0.244 29.462 29.700 0.010 0.000 0.758 300 E HN 0.401 nan 8.360 nan 0.000 0.467 301 V N 1.778 121.732 119.914 0.065 0.000 2.343 301 V HA -0.256 3.731 4.120 -0.220 0.000 0.247 301 V C 2.266 178.417 176.094 0.094 0.000 1.051 301 V CA 1.461 63.831 62.300 0.116 0.000 1.036 301 V CB -0.353 31.451 31.823 -0.031 0.000 0.654 301 V HN 0.246 nan 8.190 nan 0.000 0.451 302 I N -0.153 120.441 120.570 0.040 0.000 2.127 302 I HA -0.293 3.745 4.170 -0.220 0.000 0.241 302 I C 2.548 178.688 176.117 0.038 0.000 1.075 302 I CA 1.941 63.268 61.300 0.046 0.000 1.334 302 I CB -0.403 37.625 38.000 0.047 0.000 1.040 302 I HN 0.390 nan 8.210 nan 0.000 0.405 303 E N 0.406 120.616 120.200 0.018 0.000 2.150 303 E HA -0.175 4.043 4.350 -0.220 0.000 0.193 303 E C 1.873 178.446 176.600 -0.046 0.000 0.985 303 E CA 0.670 57.067 56.400 -0.006 0.000 0.814 303 E CB -0.121 29.574 29.700 -0.010 0.000 0.752 303 E HN 0.430 nan 8.360 nan 0.000 0.466 304 N N 0.936 119.585 118.700 -0.084 0.000 2.061 304 N HA -0.158 4.450 4.740 -0.220 0.000 0.193 304 N C 1.819 177.234 175.510 -0.157 0.000 1.030 304 N CA 1.048 53.944 53.050 -0.257 0.000 0.856 304 N CB -0.191 38.019 38.487 -0.461 0.000 1.023 304 N HN 0.164 nan 8.380 nan 0.000 0.424 305 L N 0.884 122.102 121.223 -0.009 0.000 2.240 305 L HA -0.019 4.189 4.340 -0.220 0.000 0.211 305 L C 2.055 178.940 176.870 0.026 0.000 1.106 305 L CA 0.690 55.559 54.840 0.049 0.000 0.793 305 L CB -0.165 41.964 42.059 0.116 0.000 0.927 305 L HN 0.147 nan 8.230 nan 0.000 0.446 306 E N -0.399 119.808 120.200 0.012 0.000 2.106 306 E HA -0.206 4.012 4.350 -0.220 0.000 0.192 306 E C 1.967 178.566 176.600 -0.000 0.000 0.984 306 E CA 1.647 58.053 56.400 0.010 0.000 0.806 306 E CB 0.001 29.708 29.700 0.011 0.000 0.750 306 E HN 0.694 nan 8.360 nan 0.000 0.458 307 C N -0.710 118.581 119.300 -0.015 0.000 3.038 307 C HA 0.309 4.637 4.460 -0.220 0.000 0.279 307 C C 0.384 175.367 174.990 -0.011 0.000 1.276 307 C CA -0.730 58.279 59.018 -0.014 0.000 1.697 307 C CB -0.187 27.541 27.740 -0.021 0.000 2.032 307 C HN 0.035 nan 8.230 nan 0.000 0.636 308 D N 0.405 120.799 120.400 -0.010 0.000 2.752 308 D HA 0.285 4.793 4.640 -0.220 0.000 0.242 308 D C -1.918 174.400 176.300 0.030 0.000 1.295 308 D CA -1.119 52.888 54.000 0.012 0.000 0.846 308 D CB 0.920 41.735 40.800 0.025 0.000 1.454 308 D HN -0.129 nan 8.370 nan 0.000 0.535 309 P HA -0.153 nan 4.420 nan 0.000 0.218 309 P C 0.494 177.830 177.300 0.060 0.000 1.154 309 P CA 1.260 64.385 63.100 0.042 0.000 0.872 309 P CB 0.206 31.923 31.700 0.028 0.000 0.790 310 R N -2.568 117.959 120.500 0.046 0.000 2.609 310 R HA 0.151 4.359 4.340 -0.220 0.000 0.326 310 R C 1.402 177.706 176.300 0.007 0.000 1.090 310 R CA -0.151 55.972 56.100 0.038 0.000 1.072 310 R CB -0.727 29.585 30.300 0.019 0.000 1.330 310 R HN 0.342 nan 8.270 nan 0.000 0.572 311 H N 0.330 119.326 119.070 -0.123 0.000 2.319 311 H HA -0.156 4.262 4.556 -0.230 0.000 0.299 311 H C 0.872 175.976 175.328 -0.373 0.000 1.092 311 H CA 2.022 57.890 56.048 -0.299 0.000 1.302 311 H CB 0.058 29.531 29.762 -0.483 0.000 1.373 311 H HN 0.252 nan 8.280 nan 0.000 0.497 312 Y N -0.599 119.717 120.300 0.027 0.000 2.529 312 Y HA -0.005 4.399 4.550 -0.242 0.000 0.290 312 Y C 1.881 177.686 175.900 -0.158 0.000 1.177 312 Y CA 0.163 58.203 58.100 -0.100 0.000 1.305 312 Y CB 0.412 38.815 38.460 -0.095 0.000 1.047 312 Y HN 0.308 nan 8.280 nan 0.000 0.522 313 Q N -0.786 119.012 119.800 -0.004 0.000 2.373 313 Q HA -0.006 4.202 4.340 -0.220 0.000 0.210 313 Q C 1.781 177.761 176.000 -0.033 0.000 0.913 313 Q CA 0.743 56.541 55.803 -0.008 0.000 0.911 313 Q CB 0.280 29.040 28.738 0.036 0.000 1.040 313 Q HN 0.456 nan 8.270 nan 0.000 0.521 314 Q N -0.605 119.138 119.800 -0.094 0.000 2.349 314 Q HA 0.139 4.347 4.340 -0.220 0.000 0.209 314 Q C 0.123 176.034 176.000 -0.149 0.000 0.920 314 Q CA 0.221 55.965 55.803 -0.098 0.000 0.901 314 Q CB 0.711 29.389 28.738 -0.099 0.000 1.021 314 Q HN 0.071 nan 8.270 nan 0.000 0.519 315 R N 1.168 121.500 120.500 -0.279 0.000 2.500 315 R HA 0.278 4.486 4.340 -0.220 0.000 0.275 315 R C -0.249 175.951 176.300 -0.166 0.000 1.051 315 R CA -0.016 55.897 56.100 -0.312 0.000 1.088 315 R CB 0.659 30.554 30.300 -0.675 0.000 1.063 315 R HN -0.050 nan 8.270 nan 0.000 0.511 316 T N 3.304 117.798 114.554 -0.099 0.000 2.814 316 T HA 0.313 4.531 4.350 -0.220 0.000 0.297 316 T C 0.407 175.117 174.700 0.017 0.000 0.956 316 T CA -0.190 61.899 62.100 -0.018 0.000 1.123 316 T CB 0.285 69.147 68.868 -0.010 0.000 0.902 316 T HN 0.179 nan 8.240 nan 0.000 0.528 317 L N 3.119 124.398 121.223 0.094 0.000 2.329 317 L HA 0.476 4.684 4.340 -0.220 0.000 0.279 317 L C 0.460 177.487 176.870 0.262 0.000 1.014 317 L CA -0.829 54.130 54.840 0.198 0.000 0.814 317 L CB 1.772 43.914 42.059 0.140 0.000 1.257 317 L HN 0.545 nan 8.230 nan 0.000 0.424 318 T N 3.233 117.942 114.554 0.259 0.000 2.794 318 T HA 0.699 4.917 4.350 -0.220 0.000 0.280 318 T C -0.660 174.204 174.700 0.273 0.000 0.987 318 T CA -0.270 61.894 62.100 0.108 0.000 0.993 318 T CB 0.699 69.598 68.868 0.052 0.000 0.939 318 T HN 0.389 nan 8.240 nan 0.000 0.449 319 F N 0.086 120.127 119.950 0.152 0.000 2.685 319 F HA 0.886 5.271 4.527 -0.236 0.000 0.315 319 F C -0.874 174.958 175.800 0.053 0.000 1.126 319 F CA -1.929 56.140 58.000 0.115 0.000 0.950 319 F CB 0.789 39.864 39.000 0.125 0.000 1.360 319 F HN 0.582 nan 8.300 nan 0.000 0.469 320 A N 1.892 124.871 122.820 0.265 0.000 2.324 320 A HA 0.840 5.028 4.320 -0.220 0.000 0.330 320 A C -1.328 176.382 177.584 0.211 0.000 1.165 320 A CA -0.745 51.376 52.037 0.139 0.000 0.813 320 A CB 0.955 19.996 19.000 0.068 0.000 1.197 320 A HN 0.806 nan 8.150 nan 0.000 0.484 321 L N 1.863 123.172 121.223 0.144 0.000 2.342 321 L HA 0.503 4.711 4.340 -0.220 0.000 0.271 321 L C 0.278 177.189 176.870 0.069 0.000 1.008 321 L CA -0.835 54.086 54.840 0.134 0.000 0.818 321 L CB 1.911 44.063 42.059 0.155 0.000 1.296 321 L HN 0.805 nan 8.230 nan 0.000 0.427 322 R N 1.114 121.649 120.500 0.057 0.000 2.570 322 R HA 0.124 4.332 4.340 -0.220 0.000 0.277 322 R C 1.073 177.392 176.300 0.033 0.000 1.039 322 R CA 0.284 56.407 56.100 0.038 0.000 1.065 322 R CB 0.592 30.913 30.300 0.035 0.000 0.964 322 R HN 0.840 nan 8.270 nan 0.000 0.428 323 A N 3.073 125.908 122.820 0.025 0.000 1.927 323 A HA -0.244 3.944 4.320 -0.220 0.000 0.220 323 A C 1.324 178.919 177.584 0.019 0.000 1.185 323 A CA 2.089 54.137 52.037 0.019 0.000 0.639 323 A CB -0.447 18.563 19.000 0.016 0.000 0.820 323 A HN 0.894 nan 8.150 nan 0.000 0.451 324 D N -0.475 119.938 120.400 0.022 0.000 2.324 324 D HA 0.020 4.528 4.640 -0.220 0.000 0.235 324 D C -0.046 176.270 176.300 0.027 0.000 1.095 324 D CA -0.071 53.943 54.000 0.023 0.000 0.871 324 D CB -0.417 40.397 40.800 0.024 0.000 0.906 324 D HN 0.316 nan 8.370 nan 0.000 0.522 325 D N 1.526 121.944 120.400 0.029 0.000 2.325 325 D HA 0.053 4.561 4.640 -0.220 0.000 0.251 325 D C -1.330 174.973 176.300 0.006 0.000 1.196 325 D CA -1.791 52.230 54.000 0.036 0.000 0.866 325 D CB 1.969 42.800 40.800 0.051 0.000 1.101 325 D HN -0.045 nan 8.370 nan 0.000 0.476 326 P HA -0.138 nan 4.420 nan 0.000 0.225 326 P C 1.524 178.700 177.300 -0.206 0.000 1.148 326 P CA 0.178 63.245 63.100 -0.055 0.000 0.779 326 P CB 0.439 32.148 31.700 0.016 0.000 0.780 327 L N -0.573 120.481 121.223 -0.282 0.000 2.156 327 L HA -0.053 4.155 4.340 -0.220 0.000 0.208 327 L C 2.290 179.100 176.870 -0.101 0.000 1.095 327 L CA 1.297 55.932 54.840 -0.342 0.000 0.770 327 L CB -1.629 40.306 42.059 -0.206 0.000 0.914 327 L HN -0.159 nan 8.230 nan 0.000 0.439 328 L N -0.003 121.201 121.223 -0.032 0.000 1.989 328 L HA -0.239 3.969 4.340 -0.220 0.000 0.211 328 L C 2.622 179.478 176.870 -0.024 0.000 1.071 328 L CA 2.287 57.126 54.840 -0.002 0.000 0.749 328 L CB -0.830 41.235 42.059 0.010 0.000 0.890 328 L HN 0.320 nan 8.230 nan 0.000 0.431 329 K N -0.483 119.896 120.400 -0.035 0.000 2.001 329 K HA -0.213 3.975 4.320 -0.220 0.000 0.214 329 K C 2.029 178.608 176.600 -0.035 0.000 1.050 329 K CA 2.276 58.545 56.287 -0.031 0.000 0.934 329 K CB -0.640 31.842 32.500 -0.029 0.000 0.718 329 K HN 0.380 nan 8.250 nan 0.000 0.443 330 L N 0.291 121.479 121.223 -0.059 0.000 1.997 330 L HA -0.264 3.944 4.340 -0.220 0.000 0.216 330 L C 2.488 179.344 176.870 -0.024 0.000 1.074 330 L CA 1.611 56.421 54.840 -0.050 0.000 0.763 330 L CB -0.565 41.440 42.059 -0.090 0.000 0.890 330 L HN 0.233 nan 8.230 nan 0.000 0.434 331 L N -1.121 120.092 121.223 -0.018 0.000 2.046 331 L HA -0.235 3.973 4.340 -0.220 0.000 0.208 331 L C 2.750 179.617 176.870 -0.006 0.000 1.077 331 L CA 1.229 56.072 54.840 0.005 0.000 0.747 331 L CB -0.455 41.620 42.059 0.027 0.000 0.896 331 L HN 0.334 nan 8.230 nan 0.000 0.432 332 Q N -0.112 119.679 119.800 -0.014 0.000 2.020 332 Q HA -0.256 3.952 4.340 -0.220 0.000 0.202 332 Q C 2.146 178.139 176.000 -0.011 0.000 0.982 332 Q CA 1.847 57.640 55.803 -0.016 0.000 0.838 332 Q CB -0.148 28.579 28.738 -0.017 0.000 0.899 332 Q HN 0.510 nan 8.270 nan 0.000 0.423 333 E N 0.372 120.566 120.200 -0.010 0.000 2.118 333 E HA -0.194 4.024 4.350 -0.220 0.000 0.195 333 E C 1.698 178.295 176.600 -0.004 0.000 0.992 333 E CA 1.066 57.462 56.400 -0.007 0.000 0.804 333 E CB -0.128 29.568 29.700 -0.008 0.000 0.741 333 E HN 0.350 nan 8.360 nan 0.000 0.458 334 A N 0.350 123.169 122.820 -0.002 0.000 2.206 334 A HA -0.092 4.096 4.320 -0.220 0.000 0.211 334 A C 1.716 179.302 177.584 0.003 0.000 1.158 334 A CA 0.699 52.738 52.037 0.003 0.000 0.761 334 A CB 0.071 19.076 19.000 0.008 0.000 0.801 334 A HN 0.150 nan 8.150 nan 0.000 0.473 335 Q N -0.694 119.105 119.800 -0.001 0.000 2.280 335 Q HA 0.050 4.258 4.340 -0.220 0.000 0.228 335 Q C 0.775 176.771 176.000 -0.006 0.000 0.857 335 Q CA -0.010 55.791 55.803 -0.003 0.000 0.939 335 Q CB 0.332 29.065 28.738 -0.009 0.000 1.114 335 Q HN 0.943 nan 8.270 nan 0.000 0.514 336 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 336 Q HA 0.000 4.208 4.340 -0.220 0.000 0.214 336 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 336 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481