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 2zcy_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.368 176.300 0.114 0.000 1.140 -1 M CA 0.000 55.378 55.300 0.130 0.000 0.988 -1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N 1.438 121.937 120.570 -0.119 0.000 2.304 2 I HA 0.361 4.531 4.170 0.000 0.000 0.291 2 I C -0.211 175.813 176.117 -0.156 0.000 1.018 2 I CA -0.346 60.825 61.300 -0.214 0.000 1.260 2 I CB 0.529 38.217 38.000 -0.520 0.000 1.390 2 I HN 0.264 nan 8.210 nan 0.000 0.475 3 I N 8.061 128.570 120.570 -0.102 0.000 2.448 3 I HA 0.406 4.576 4.170 0.000 0.000 0.281 3 I C -0.320 175.736 176.117 -0.102 0.000 1.027 3 I CA -0.138 61.117 61.300 -0.075 0.000 1.111 3 I CB 1.291 39.306 38.000 0.024 0.000 1.236 3 I HN 0.304 nan 8.210 nan 0.000 0.452 4 L N 5.237 126.385 121.223 -0.124 0.000 2.341 4 L HA 0.976 5.316 4.340 0.000 0.000 0.267 4 L C 0.182 176.998 176.870 -0.089 0.000 1.009 4 L CA -0.752 54.012 54.840 -0.127 0.000 0.819 4 L CB 2.296 44.270 42.059 -0.142 0.000 1.323 4 L HN 0.624 nan 8.230 nan 0.000 0.425 5 G N 2.011 110.774 108.800 -0.062 0.000 2.731 5 G HA2 0.662 4.622 3.960 0.000 0.000 0.298 5 G HA3 0.662 4.622 3.960 0.000 0.000 0.298 5 G C -1.973 172.943 174.900 0.026 0.000 1.424 5 G CA -0.305 44.782 45.100 -0.022 0.000 1.029 5 G HN 0.552 nan 8.290 nan 0.000 0.518 6 I N 1.585 122.184 120.570 0.047 0.000 2.548 6 I HA 0.592 4.762 4.170 0.000 0.000 0.287 6 I C -0.532 175.659 176.117 0.124 0.000 1.103 6 I CA -1.113 60.253 61.300 0.109 0.000 1.049 6 I CB 1.729 39.797 38.000 0.113 0.000 1.232 6 I HN 0.516 nan 8.210 nan 0.000 0.429 7 R N 7.811 128.397 120.500 0.144 0.000 2.204 7 R HA 0.511 4.851 4.340 0.000 0.000 0.341 7 R C -0.445 176.005 176.300 0.251 0.000 1.035 7 R CA -0.485 55.702 56.100 0.144 0.000 0.887 7 R CB 0.863 31.204 30.300 0.070 0.000 1.114 7 R HN 0.629 nan 8.270 nan 0.000 0.473 8 V N 1.768 121.798 119.914 0.193 0.000 5.049 8 V HA 0.271 4.391 4.120 0.000 0.000 0.272 8 V C 0.165 176.328 176.094 0.115 0.000 1.299 8 V CA -0.580 61.818 62.300 0.163 0.000 0.684 8 V CB -0.158 31.728 31.823 0.105 0.000 1.251 8 V HN 0.683 nan 8.190 nan 0.000 0.380 9 Q N 0.315 120.158 119.800 0.072 0.000 2.262 9 Q HA 0.200 4.540 4.340 0.000 0.000 0.272 9 Q C 0.656 176.714 176.000 0.096 0.000 1.076 9 Q CA 0.814 56.654 55.803 0.063 0.000 0.905 9 Q CB -0.051 28.709 28.738 0.037 0.000 1.182 9 Q HN 0.688 nan 8.270 nan 0.000 0.390 10 K N 1.295 121.658 120.400 -0.061 0.000 6.280 10 K HA -0.359 3.961 4.320 0.000 0.000 0.381 10 K C 0.218 176.762 176.600 -0.093 0.000 0.627 10 K CA 2.348 58.594 56.287 -0.068 0.000 1.297 10 K CB -1.700 30.751 32.500 -0.082 0.000 0.809 10 K HN 0.812 nan 8.250 nan 0.000 0.885 11 S N 0.260 116.067 115.700 0.178 0.000 2.718 11 S HA 0.634 5.104 4.470 0.000 0.000 0.300 11 S C -0.299 174.382 174.600 0.134 0.000 1.117 11 S CA -1.016 57.285 58.200 0.168 0.000 1.002 11 S CB 2.337 65.593 63.200 0.093 0.000 1.092 11 S HN 0.171 nan 8.310 nan 0.000 0.542 12 V N 1.519 121.505 119.914 0.119 0.000 2.604 12 V HA 0.521 4.641 4.120 0.000 0.000 0.305 12 V C -0.616 175.516 176.094 0.062 0.000 1.043 12 V CA -0.709 61.642 62.300 0.085 0.000 0.888 12 V CB 1.345 33.213 31.823 0.074 0.000 0.995 12 V HN 0.867 nan 8.190 nan 0.000 0.429 13 I N 5.263 125.860 120.570 0.046 0.000 2.406 13 I HA 0.513 4.683 4.170 0.000 0.000 0.290 13 I C -0.834 175.274 176.117 -0.016 0.000 0.999 13 I CA -0.508 60.801 61.300 0.014 0.000 1.124 13 I CB 1.756 39.767 38.000 0.018 0.000 1.289 13 I HN 0.304 nan 8.210 nan 0.000 0.441 14 L N 5.764 126.961 121.223 -0.042 0.000 2.333 14 L HA 0.756 5.096 4.340 0.000 0.000 0.280 14 L C -0.134 176.662 176.870 -0.124 0.000 1.004 14 L CA -0.606 54.193 54.840 -0.068 0.000 0.820 14 L CB 1.900 43.929 42.059 -0.049 0.000 1.247 14 L HN 0.680 nan 8.230 nan 0.000 0.416 15 A N 2.355 125.085 122.820 -0.151 0.000 2.331 15 A HA 0.843 5.163 4.320 0.000 0.000 0.320 15 A C -0.590 176.888 177.584 -0.176 0.000 1.138 15 A CA -0.421 51.491 52.037 -0.208 0.000 0.790 15 A CB 1.375 20.219 19.000 -0.260 0.000 1.206 15 A HN 0.592 nan 8.150 nan 0.000 0.470 16 S N 1.272 116.873 115.700 -0.165 0.000 2.677 16 S HA 0.482 4.952 4.470 0.000 0.000 0.283 16 S C -0.007 174.533 174.600 -0.099 0.000 1.159 16 S CA -0.529 57.584 58.200 -0.146 0.000 1.001 16 S CB 1.489 64.592 63.200 -0.162 0.000 1.032 16 S HN 1.249 nan 8.310 nan 0.000 0.487 17 S N 2.649 118.291 115.700 -0.096 0.000 2.561 17 S HA 0.078 4.548 4.470 0.000 0.000 0.294 17 S C 0.632 175.274 174.600 0.069 0.000 1.294 17 S CA -0.200 58.024 58.200 0.040 0.000 1.055 17 S CB 0.416 63.642 63.200 0.044 0.000 0.819 17 S HN 0.746 nan 8.310 nan 0.000 0.503 18 K N 0.889 121.365 120.400 0.127 0.000 2.379 18 K HA 0.228 4.548 4.320 0.000 0.000 0.194 18 K C 0.843 177.491 176.600 0.080 0.000 1.031 18 K CA 0.424 56.758 56.287 0.078 0.000 1.037 18 K CB 0.142 32.684 32.500 0.070 0.000 0.824 18 K HN 0.758 nan 8.250 nan 0.000 0.516 19 A N 1.420 124.307 122.820 0.112 0.000 2.371 19 A HA 0.357 4.677 4.320 0.000 0.000 0.257 19 A C -0.209 177.424 177.584 0.081 0.000 1.089 19 A CA -0.179 51.912 52.037 0.090 0.000 0.794 19 A CB 0.647 19.710 19.000 0.105 0.000 1.029 19 A HN -0.009 nan 8.150 nan 0.000 0.488 20 V N 2.881 122.834 119.914 0.066 0.000 2.445 20 V HA 0.358 4.478 4.120 0.000 0.000 0.283 20 V C -0.258 175.868 176.094 0.054 0.000 1.014 20 V CA -0.353 61.985 62.300 0.063 0.000 0.852 20 V CB 1.458 33.316 31.823 0.060 0.000 1.021 20 V HN 0.971 nan 8.190 nan 0.000 0.435 21 T N 5.144 119.732 114.554 0.057 0.000 2.824 21 T HA 0.604 4.954 4.350 0.000 0.000 0.280 21 T C -0.244 174.482 174.700 0.043 0.000 0.995 21 T CA -0.774 61.355 62.100 0.048 0.000 1.009 21 T CB 1.528 70.427 68.868 0.051 0.000 0.955 21 T HN 0.334 nan 8.240 nan 0.000 0.452 22 R N 2.193 122.714 120.500 0.035 0.000 2.412 22 R HA 0.546 4.886 4.340 0.000 0.000 0.304 22 R C 1.020 177.336 176.300 0.026 0.000 1.066 22 R CA -0.040 56.078 56.100 0.031 0.000 0.923 22 R CB 0.692 31.009 30.300 0.028 0.000 1.156 22 R HN 1.058 nan 8.270 nan 0.000 0.513 23 G N 2.623 111.438 108.800 0.026 0.000 2.675 23 G HA2 -0.406 3.554 3.960 0.000 0.000 0.312 23 G HA3 -0.406 3.554 3.960 0.000 0.000 0.312 23 G C 0.733 175.645 174.900 0.021 0.000 1.186 23 G CA 0.545 45.659 45.100 0.022 0.000 0.965 23 G HN 0.504 nan 8.290 nan 0.000 0.548 24 I N 2.245 122.825 120.570 0.017 0.000 3.427 24 I HA 0.430 4.600 4.170 0.000 0.000 0.288 24 I C 0.858 176.984 176.117 0.015 0.000 1.249 24 I CA 1.284 62.593 61.300 0.015 0.000 1.421 24 I CB 0.239 38.246 38.000 0.011 0.000 1.086 24 I HN 0.373 nan 8.210 nan 0.000 0.448 25 S N -0.337 115.373 115.700 0.017 0.000 2.513 25 S HA 0.547 5.017 4.470 0.000 0.000 0.299 25 S C -0.601 174.012 174.600 0.021 0.000 1.087 25 S CA -0.658 57.552 58.200 0.017 0.000 1.012 25 S CB 2.284 65.493 63.200 0.015 0.000 1.044 25 S HN -0.155 nan 8.310 nan 0.000 0.485 26 V N 4.178 124.104 119.914 0.020 0.000 2.389 26 V HA 0.167 4.287 4.120 0.000 0.000 0.264 26 V C 0.907 177.015 176.094 0.023 0.000 1.049 26 V CA -0.076 62.239 62.300 0.024 0.000 0.932 26 V CB 0.193 32.027 31.823 0.020 0.000 1.011 26 V HN 0.846 nan 8.190 nan 0.000 0.475 27 L N 3.445 124.684 121.223 0.028 0.000 2.341 27 L HA 0.271 4.611 4.340 0.000 0.000 0.214 27 L C 0.973 177.859 176.870 0.028 0.000 1.115 27 L CA 0.802 55.658 54.840 0.027 0.000 0.820 27 L CB -0.083 41.994 42.059 0.029 0.000 0.944 27 L HN 0.552 nan 8.230 nan 0.000 0.452 28 K N 0.095 120.514 120.400 0.032 0.000 2.562 28 K HA 0.133 4.453 4.320 0.000 0.000 0.267 28 K C -1.322 175.299 176.600 0.034 0.000 0.938 28 K CA -0.351 55.955 56.287 0.032 0.000 0.840 28 K CB 1.760 34.282 32.500 0.037 0.000 1.390 28 K HN -0.097 nan 8.250 nan 0.000 0.428 29 D N 0.257 120.675 120.400 0.030 0.000 2.513 29 D HA 0.033 4.673 4.640 0.000 0.000 0.222 29 D C 0.086 176.407 176.300 0.035 0.000 1.210 29 D CA -0.114 53.905 54.000 0.032 0.000 0.825 29 D CB 0.511 41.323 40.800 0.019 0.000 1.037 29 D HN 0.311 nan 8.370 nan 0.000 0.506 30 S N -1.035 114.685 115.700 0.033 0.000 2.952 30 S HA 0.164 4.634 4.470 0.000 0.000 0.251 30 S C -0.195 174.422 174.600 0.029 0.000 1.021 30 S CA -0.790 57.428 58.200 0.030 0.000 1.067 30 S CB -0.074 63.142 63.200 0.026 0.000 1.002 30 S HN 0.030 nan 8.310 nan 0.000 0.574 31 D N 2.448 122.869 120.400 0.034 0.000 2.383 31 D HA 0.228 4.868 4.640 0.000 0.000 0.252 31 D C -0.731 175.574 176.300 0.009 0.000 1.166 31 D CA 0.265 54.285 54.000 0.033 0.000 0.879 31 D CB 0.698 41.527 40.800 0.048 0.000 1.164 31 D HN 0.138 nan 8.370 nan 0.000 0.462 32 D N 3.263 123.666 120.400 0.004 0.000 2.443 32 D HA 0.121 4.761 4.640 0.000 0.000 0.221 32 D C -0.528 175.715 176.300 -0.095 0.000 1.097 32 D CA -0.497 53.480 54.000 -0.038 0.000 0.865 32 D CB 0.572 41.363 40.800 -0.015 0.000 1.034 32 D HN 0.300 nan 8.370 nan 0.000 0.511 33 K N 2.338 122.603 120.400 -0.225 0.000 3.216 33 K HA 0.155 4.475 4.320 0.000 0.000 0.277 33 K C 0.076 176.091 176.600 -0.976 0.000 1.246 33 K CA -0.016 55.910 56.287 -0.602 0.000 1.227 33 K CB 0.387 32.600 32.500 -0.479 0.000 1.487 33 K HN 0.181 nan 8.250 nan 0.000 0.341 34 T N -0.115 114.137 114.554 -0.502 0.000 2.883 34 T HA 0.483 4.833 4.350 0.000 0.000 0.301 34 T C -1.598 173.149 174.700 0.079 0.000 1.158 34 T CA -0.896 61.051 62.100 -0.255 0.000 1.007 34 T CB 1.090 69.872 68.868 -0.143 0.000 1.186 34 T HN 0.077 nan 8.240 nan 0.000 0.499 35 R N 2.389 122.981 120.500 0.153 0.000 2.604 35 R HA 0.305 4.645 4.340 0.000 0.000 0.281 35 R C -1.059 175.292 176.300 0.085 0.000 1.020 35 R CA -0.715 55.478 56.100 0.154 0.000 0.899 35 R CB 1.866 32.289 30.300 0.205 0.000 1.205 35 R HN 0.753 nan 8.270 nan 0.000 0.450 36 Q N 3.594 123.424 119.800 0.049 0.000 2.294 36 Q HA 0.251 4.591 4.340 0.000 0.000 0.257 36 Q C 0.265 176.277 176.000 0.020 0.000 0.955 36 Q CA -0.130 55.690 55.803 0.028 0.000 0.936 36 Q CB 0.903 29.645 28.738 0.006 0.000 1.188 36 Q HN 0.644 nan 8.270 nan 0.000 0.420 37 L N 2.152 123.389 121.223 0.023 0.000 2.249 37 L HA 0.128 4.468 4.340 0.000 0.000 0.207 37 L C 0.641 177.509 176.870 -0.003 0.000 1.090 37 L CA 0.323 55.166 54.840 0.005 0.000 0.802 37 L CB 0.029 42.096 42.059 0.014 0.000 0.947 37 L HN 0.676 nan 8.230 nan 0.000 0.453 38 S N -3.150 112.555 115.700 0.007 0.000 2.588 38 S HA 0.348 4.818 4.470 0.000 0.000 0.269 38 S C -2.372 172.213 174.600 -0.025 0.000 1.157 38 S CA -1.058 57.144 58.200 0.004 0.000 0.824 38 S CB 1.423 64.642 63.200 0.031 0.000 1.126 38 S HN -0.258 nan 8.310 nan 0.000 0.464 39 P HA -0.182 nan 4.420 nan 0.000 0.218 39 P C 0.331 177.386 177.300 -0.409 0.000 1.150 39 P CA 1.812 64.760 63.100 -0.252 0.000 0.841 39 P CB -0.375 31.140 31.700 -0.308 0.000 0.784 40 H N -2.386 116.708 119.070 0.039 0.000 2.581 40 H HA 0.316 4.872 4.556 0.000 0.000 0.275 40 H C -0.267 175.112 175.328 0.085 0.000 1.126 40 H CA -0.048 56.044 56.048 0.074 0.000 1.097 40 H CB 0.349 30.179 29.762 0.113 0.000 1.626 40 H HN -0.049 nan 8.280 nan 0.000 0.565 41 T N 1.608 116.235 114.554 0.122 0.000 2.890 41 T HA 0.367 4.717 4.350 0.000 0.000 0.295 41 T C -1.189 173.556 174.700 0.075 0.000 0.993 41 T CA -0.561 61.605 62.100 0.110 0.000 0.979 41 T CB 1.661 70.586 68.868 0.096 0.000 0.967 41 T HN 0.018 nan 8.240 nan 0.000 0.441 42 L N 3.708 124.981 121.223 0.083 0.000 2.346 42 L HA 0.817 5.157 4.340 0.000 0.000 0.274 42 L C -0.909 176.011 176.870 0.084 0.000 1.007 42 L CA -0.786 54.093 54.840 0.065 0.000 0.818 42 L CB 1.783 43.869 42.059 0.045 0.000 1.284 42 L HN 0.747 nan 8.230 nan 0.000 0.424 43 M N 3.839 123.494 119.600 0.092 0.000 2.259 43 M HA 0.568 5.048 4.480 0.000 0.000 0.304 43 M C -0.967 175.399 176.300 0.111 0.000 1.019 43 M CA -0.342 55.037 55.300 0.131 0.000 0.922 43 M CB 1.758 34.462 32.600 0.172 0.000 1.600 43 M HN 0.788 nan 8.290 nan 0.000 0.433 44 S N 3.872 119.609 115.700 0.061 0.000 2.608 44 S HA 0.905 5.375 4.470 0.000 0.000 0.291 44 S C -0.792 173.821 174.600 0.023 0.000 1.146 44 S CA -0.619 57.513 58.200 -0.113 0.000 1.043 44 S CB 1.299 64.437 63.200 -0.103 0.000 1.037 44 S HN 0.625 nan 8.310 nan 0.000 0.520 45 F N -1.929 118.066 119.950 0.074 0.000 2.645 45 F HA 0.962 5.489 4.527 0.000 0.000 0.310 45 F C -0.721 175.103 175.800 0.041 0.000 1.102 45 F CA -1.313 56.730 58.000 0.073 0.000 0.952 45 F CB 1.167 40.220 39.000 0.088 0.000 1.326 45 F HN 0.945 nan 8.300 nan 0.000 0.456 46 A N 0.666 123.660 122.820 0.289 0.000 2.589 46 A HA 0.974 5.294 4.320 0.000 0.000 0.296 46 A C -0.364 177.264 177.584 0.072 0.000 1.062 46 A CA -0.142 51.993 52.037 0.164 0.000 0.686 46 A CB 1.188 20.228 19.000 0.067 0.000 1.282 46 A HN 2.500 nan 8.150 nan 0.000 0.404 47 G N 0.013 108.841 108.800 0.046 0.000 2.403 47 G HA2 0.471 4.431 3.960 0.000 0.000 0.223 47 G HA3 0.471 4.431 3.960 0.000 0.000 0.223 47 G C -0.839 174.054 174.900 -0.011 0.000 1.287 47 G CA -0.007 45.075 45.100 -0.029 0.000 0.982 47 G HN 1.252 nan 8.290 nan 0.000 0.471 48 E N 1.090 121.270 120.200 -0.033 0.000 2.452 48 E HA 0.517 4.867 4.350 0.000 0.000 0.261 48 E C 1.574 178.184 176.600 0.017 0.000 0.987 48 E CA 1.207 57.598 56.400 -0.014 0.000 0.926 48 E CB 1.012 30.698 29.700 -0.023 0.000 0.934 48 E HN 1.370 nan 8.360 nan 0.000 0.452 49 A N 4.271 127.104 122.820 0.022 0.000 1.894 49 A HA -0.268 4.052 4.320 0.000 0.000 0.220 49 A C 1.921 179.527 177.584 0.036 0.000 1.237 49 A CA 2.633 54.691 52.037 0.034 0.000 0.660 49 A CB -1.414 17.603 19.000 0.029 0.000 0.835 49 A HN 0.754 nan 8.150 nan 0.000 0.461 50 G N -1.059 107.760 108.800 0.033 0.000 2.447 50 G HA2 -0.048 3.912 3.960 0.000 0.000 0.211 50 G HA3 -0.048 3.912 3.960 0.000 0.000 0.211 50 G C 1.050 175.984 174.900 0.056 0.000 1.184 50 G CA 1.008 46.132 45.100 0.040 0.000 0.813 50 G HN 0.470 nan 8.290 nan 0.000 0.540 51 D N 0.707 121.161 120.400 0.089 0.000 2.172 51 D HA -0.139 4.501 4.640 0.000 0.000 0.196 51 D C 2.414 178.742 176.300 0.046 0.000 0.999 51 D CA 1.449 55.562 54.000 0.187 0.000 0.856 51 D CB -0.865 40.080 40.800 0.241 0.000 0.934 51 D HN 0.194 nan 8.370 nan 0.000 0.453 52 T N 0.586 115.121 114.554 -0.030 0.000 2.536 52 T HA -0.178 4.172 4.350 0.000 0.000 0.263 52 T C 2.142 176.551 174.700 -0.484 0.000 1.115 52 T CA 1.877 63.872 62.100 -0.175 0.000 1.180 52 T CB -0.395 68.459 68.868 -0.023 0.000 0.864 52 T HN -0.022 nan 8.240 nan 0.000 0.419 53 V N 1.410 121.114 119.914 -0.350 0.000 2.379 53 V HA -0.109 4.011 4.120 0.000 0.000 0.245 53 V C 2.781 178.756 176.094 -0.198 0.000 1.044 53 V CA 1.409 63.490 62.300 -0.365 0.000 1.036 53 V CB -0.587 31.168 31.823 -0.113 0.000 0.664 53 V HN 0.448 nan 8.190 nan 0.000 0.453 54 Q N -0.742 119.020 119.800 -0.064 0.000 2.133 54 Q HA -0.274 4.066 4.340 0.000 0.000 0.208 54 Q C 2.145 178.136 176.000 -0.014 0.000 0.991 54 Q CA 2.370 58.191 55.803 0.030 0.000 0.867 54 Q CB -0.497 28.334 28.738 0.154 0.000 0.911 54 Q HN 0.704 nan 8.270 nan 0.000 0.417 55 F N 0.676 120.415 119.950 -0.352 0.000 2.113 55 F HA -0.137 4.390 4.527 0.000 0.000 0.297 55 F C 2.246 177.893 175.800 -0.255 0.000 1.103 55 F CA 1.211 58.877 58.000 -0.558 0.000 1.248 55 F CB -0.155 38.314 39.000 -0.885 0.000 0.999 55 F HN 0.050 nan 8.300 nan 0.000 0.475 56 A N 0.456 123.071 122.820 -0.342 0.000 1.865 56 A HA -0.242 4.078 4.320 0.000 0.000 0.217 56 A C 2.079 179.531 177.584 -0.220 0.000 1.191 56 A CA 2.059 53.901 52.037 -0.326 0.000 0.623 56 A CB -1.028 17.709 19.000 -0.438 0.000 0.826 56 A HN 0.563 nan 8.150 nan 0.000 0.444 57 E N -1.729 118.383 120.200 -0.146 0.000 2.153 57 E HA -0.220 4.130 4.350 0.000 0.000 0.194 57 E C 1.869 178.433 176.600 -0.059 0.000 0.988 57 E CA 1.446 57.807 56.400 -0.065 0.000 0.811 57 E CB -0.332 29.357 29.700 -0.018 0.000 0.746 57 E HN 0.819 nan 8.360 nan 0.000 0.466 58 Y N 1.640 121.830 120.300 -0.184 0.000 2.145 58 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 58 Y C 2.024 177.829 175.900 -0.157 0.000 1.145 58 Y CA 1.246 59.258 58.100 -0.147 0.000 1.148 58 Y CB -0.133 38.232 38.460 -0.159 0.000 0.981 58 Y HN -0.071 nan 8.280 nan 0.000 0.507 59 I N 0.996 121.268 120.570 -0.496 0.000 2.226 59 I HA -0.318 3.852 4.170 0.000 0.000 0.245 59 I C 2.506 178.478 176.117 -0.242 0.000 1.100 59 I CA 1.775 62.824 61.300 -0.419 0.000 1.374 59 I CB -1.525 36.217 38.000 -0.431 0.000 1.057 59 I HN 0.446 nan 8.210 nan 0.000 0.413 60 Q N 0.977 120.666 119.800 -0.185 0.000 2.014 60 Q HA -0.244 4.096 4.340 0.000 0.000 0.207 60 Q C 2.350 178.278 176.000 -0.119 0.000 0.993 60 Q CA 2.667 58.406 55.803 -0.108 0.000 0.850 60 Q CB -0.108 28.595 28.738 -0.060 0.000 0.916 60 Q HN 0.460 nan 8.270 nan 0.000 0.417 61 A N 0.813 123.555 122.820 -0.130 0.000 1.903 61 A HA -0.321 3.999 4.320 0.000 0.000 0.219 61 A C 1.786 179.286 177.584 -0.141 0.000 1.191 61 A CA 2.204 54.176 52.037 -0.109 0.000 0.638 61 A CB -1.105 17.844 19.000 -0.084 0.000 0.823 61 A HN 0.593 nan 8.150 nan 0.000 0.451 62 N N -0.209 118.348 118.700 -0.239 0.000 2.084 62 N HA -0.097 4.643 4.740 0.000 0.000 0.190 62 N C 1.508 176.878 175.510 -0.233 0.000 1.030 62 N CA 1.614 54.515 53.050 -0.249 0.000 0.849 62 N CB -0.252 38.038 38.487 -0.327 0.000 1.012 62 N HN 0.414 nan 8.380 nan 0.000 0.423 63 I N 1.225 121.655 120.570 -0.232 0.000 2.286 63 I HA -0.214 3.956 4.170 0.000 0.000 0.248 63 I C 1.940 178.022 176.117 -0.058 0.000 1.115 63 I CA 1.299 62.490 61.300 -0.181 0.000 1.392 63 I CB -1.194 36.722 38.000 -0.139 0.000 1.065 63 I HN 0.328 nan 8.210 nan 0.000 0.418 64 Q N 0.086 119.854 119.800 -0.054 0.000 2.079 64 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 64 Q C 2.332 178.329 176.000 -0.006 0.000 0.974 64 Q CA 1.167 56.958 55.803 -0.019 0.000 0.840 64 Q CB -0.313 28.409 28.738 -0.027 0.000 0.898 64 Q HN 0.347 nan 8.270 nan 0.000 0.430 65 L N -0.069 121.138 121.223 -0.026 0.000 2.042 65 L HA -0.218 4.122 4.340 0.000 0.000 0.210 65 L C 2.199 179.060 176.870 -0.015 0.000 1.076 65 L CA 1.770 56.594 54.840 -0.027 0.000 0.749 65 L CB -0.701 41.333 42.059 -0.041 0.000 0.893 65 L HN 0.186 nan 8.230 nan 0.000 0.432 66 Y N -0.505 119.721 120.300 -0.122 0.000 2.181 66 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 66 Y C 2.595 178.462 175.900 -0.054 0.000 1.146 66 Y CA 1.899 59.932 58.100 -0.112 0.000 1.164 66 Y CB -0.184 38.172 38.460 -0.174 0.000 0.982 66 Y HN 0.271 nan 8.280 nan 0.000 0.515 67 S N 0.432 116.248 115.700 0.193 0.000 2.356 67 S HA -0.189 4.281 4.470 0.000 0.000 0.223 67 S C 1.915 176.540 174.600 0.042 0.000 1.032 67 S CA 1.443 59.732 58.200 0.149 0.000 1.005 67 S CB -0.396 62.865 63.200 0.101 0.000 0.867 67 S HN 0.400 nan 8.310 nan 0.000 0.449 68 I N 1.565 122.137 120.570 0.003 0.000 2.179 68 I HA -0.150 4.020 4.170 0.000 0.000 0.242 68 I C 2.615 178.699 176.117 -0.054 0.000 1.088 68 I CA 1.357 62.645 61.300 -0.019 0.000 1.357 68 I CB -0.991 36.996 38.000 -0.022 0.000 1.051 68 I HN 0.305 nan 8.210 nan 0.000 0.409 69 R N 0.659 121.095 120.500 -0.106 0.000 2.105 69 R HA -0.212 4.128 4.340 0.000 0.000 0.239 69 R C 1.730 177.919 176.300 -0.185 0.000 1.135 69 R CA 1.696 57.703 56.100 -0.156 0.000 0.967 69 R CB 0.059 30.227 30.300 -0.221 0.000 0.861 69 R HN 0.165 nan 8.270 nan 0.000 0.442 70 E N 0.063 120.121 120.200 -0.237 0.000 2.476 70 E HA -0.010 4.340 4.350 0.000 0.000 0.199 70 E C -0.645 175.957 176.600 0.003 0.000 1.021 70 E CA 0.300 56.590 56.400 -0.184 0.000 0.907 70 E CB 0.315 29.804 29.700 -0.352 0.000 0.974 70 E HN 0.269 nan 8.360 nan 0.000 0.489 71 D N -0.143 120.275 120.400 0.030 0.000 2.735 71 D HA -0.283 4.357 4.640 0.000 0.000 0.235 71 D C -1.342 175.073 176.300 0.192 0.000 1.175 71 D CA 0.784 54.831 54.000 0.078 0.000 0.683 71 D CB -1.249 39.582 40.800 0.051 0.000 1.008 71 D HN 0.310 nan 8.370 nan 0.000 0.416 72 Y N -0.800 119.527 120.300 0.045 0.000 2.641 72 Y HA 0.361 4.911 4.550 0.000 0.000 0.333 72 Y C -1.288 174.686 175.900 0.124 0.000 1.174 72 Y CA -1.042 57.107 58.100 0.082 0.000 1.057 72 Y CB 1.279 39.795 38.460 0.094 0.000 1.322 72 Y HN 0.006 nan 8.280 nan 0.000 0.457 73 E N 4.761 124.996 120.200 0.057 0.000 2.114 73 E HA 0.380 4.730 4.350 0.000 0.000 0.266 73 E C -1.289 175.433 176.600 0.203 0.000 0.896 73 E CA -0.560 55.910 56.400 0.115 0.000 0.750 73 E CB 0.841 30.558 29.700 0.028 0.000 1.121 73 E HN 0.686 nan 8.360 nan 0.000 0.413 74 L N 3.359 124.680 121.223 0.164 0.000 2.543 74 L HA -0.029 4.312 4.340 0.000 0.000 0.285 74 L C 0.814 177.714 176.870 0.049 0.000 1.236 74 L CA 0.197 55.062 54.840 0.041 0.000 0.871 74 L CB 0.457 42.361 42.059 -0.259 0.000 1.121 74 L HN 0.656 nan 8.230 nan 0.000 0.501 75 S N 2.577 118.312 115.700 0.059 0.000 2.576 75 S HA 0.112 4.582 4.470 0.000 0.000 0.272 75 S C -1.831 172.790 174.600 0.035 0.000 1.352 75 S CA -1.067 57.162 58.200 0.049 0.000 1.021 75 S CB 0.693 63.921 63.200 0.046 0.000 0.887 75 S HN 0.441 nan 8.310 nan 0.000 0.542 76 P HA -0.130 nan 4.420 nan 0.000 0.216 76 P C 1.878 179.225 177.300 0.079 0.000 1.153 76 P CA 0.858 64.035 63.100 0.127 0.000 0.848 76 P CB -0.009 31.812 31.700 0.201 0.000 0.787 77 Q N 0.035 119.889 119.800 0.089 0.000 2.061 77 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 77 Q C 2.044 177.944 176.000 -0.166 0.000 0.984 77 Q CA 2.392 58.153 55.803 -0.071 0.000 0.846 77 Q CB -0.983 27.788 28.738 0.056 0.000 0.902 77 Q HN 0.108 nan 8.270 nan 0.000 0.421 78 A N -0.045 122.726 122.820 -0.082 0.000 1.877 78 A HA -0.135 4.185 4.320 0.000 0.000 0.216 78 A C 2.416 179.945 177.584 -0.092 0.000 1.186 78 A CA 1.743 53.724 52.037 -0.093 0.000 0.620 78 A CB -0.852 18.084 19.000 -0.108 0.000 0.822 78 A HN 0.266 nan 8.150 nan 0.000 0.443 79 V N 0.999 120.860 119.914 -0.087 0.000 2.287 79 V HA -0.275 3.845 4.120 0.000 0.000 0.248 79 V C 3.064 179.157 176.094 -0.001 0.000 1.053 79 V CA 2.528 64.805 62.300 -0.038 0.000 1.027 79 V CB -0.954 30.858 31.823 -0.017 0.000 0.646 79 V HN 0.848 nan 8.190 nan 0.000 0.447 80 S N -0.685 114.929 115.700 -0.144 0.000 2.383 80 S HA -0.190 4.280 4.470 0.000 0.000 0.227 80 S C 2.054 176.557 174.600 -0.163 0.000 1.026 80 S CA 1.719 59.780 58.200 -0.231 0.000 0.981 80 S CB -0.521 62.232 63.200 -0.745 0.000 0.818 80 S HN 0.487 nan 8.310 nan 0.000 0.472 81 S N 1.114 116.721 115.700 -0.156 0.000 2.382 81 S HA 0.037 4.507 4.470 0.000 0.000 0.228 81 S C 1.302 175.913 174.600 0.017 0.000 1.027 81 S CA 1.255 59.410 58.200 -0.075 0.000 0.991 81 S CB -0.625 62.539 63.200 -0.060 0.000 0.823 81 S HN 0.664 nan 8.310 nan 0.000 0.469 82 F N 2.100 121.995 119.950 -0.091 0.000 2.102 82 F HA -0.129 4.398 4.527 0.000 0.000 0.298 82 F C 2.096 177.895 175.800 -0.001 0.000 1.105 82 F CA 1.081 59.049 58.000 -0.054 0.000 1.239 82 F CB -0.335 38.608 39.000 -0.095 0.000 0.991 82 F HN -0.053 nan 8.300 nan 0.000 0.474 83 V N 1.265 121.138 119.914 -0.069 0.000 2.343 83 V HA -0.305 3.815 4.120 0.000 0.000 0.247 83 V C 2.604 178.683 176.094 -0.025 0.000 1.051 83 V CA 2.291 64.546 62.300 -0.075 0.000 1.036 83 V CB -0.794 31.078 31.823 0.081 0.000 0.654 83 V HN 0.346 nan 8.190 nan 0.000 0.451 84 R N -0.354 120.126 120.500 -0.034 0.000 2.073 84 R HA -0.240 4.100 4.340 0.000 0.000 0.234 84 R C 2.463 178.732 176.300 -0.053 0.000 1.134 84 R CA 2.180 58.262 56.100 -0.029 0.000 0.952 84 R CB -0.288 29.990 30.300 -0.037 0.000 0.850 84 R HN 0.628 nan 8.270 nan 0.000 0.433 85 Q N 0.122 119.872 119.800 -0.082 0.000 2.096 85 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 85 Q C 1.737 177.687 176.000 -0.084 0.000 0.982 85 Q CA 1.750 57.507 55.803 -0.077 0.000 0.850 85 Q CB 0.103 28.801 28.738 -0.066 0.000 0.901 85 Q HN 0.289 nan 8.270 nan 0.000 0.422 86 E N 0.357 120.466 120.200 -0.151 0.000 2.051 86 E HA -0.178 4.172 4.350 0.000 0.000 0.192 86 E C 2.133 178.780 176.600 0.077 0.000 0.991 86 E CA 1.055 57.441 56.400 -0.023 0.000 0.799 86 E CB -0.271 29.426 29.700 -0.006 0.000 0.748 86 E HN 0.454 nan 8.360 nan 0.000 0.449 87 L N 0.428 121.675 121.223 0.040 0.000 2.056 87 L HA -0.127 4.213 4.340 0.000 0.000 0.207 87 L C 2.555 179.385 176.870 -0.066 0.000 1.078 87 L CA 1.019 55.819 54.840 -0.067 0.000 0.749 87 L CB -0.539 41.440 42.059 -0.133 0.000 0.901 87 L HN 0.054 nan 8.230 nan 0.000 0.433 88 A N -0.028 122.757 122.820 -0.059 0.000 1.940 88 A HA -0.181 4.139 4.320 0.000 0.000 0.219 88 A C 1.345 178.898 177.584 -0.053 0.000 1.176 88 A CA 1.117 53.114 52.037 -0.067 0.000 0.631 88 A CB -0.444 18.523 19.000 -0.055 0.000 0.814 88 A HN 0.285 nan 8.150 nan 0.000 0.446 89 K N 0.146 120.529 120.400 -0.029 0.000 2.079 89 K HA 0.217 4.537 4.320 0.000 0.000 0.255 89 K C 0.084 176.666 176.600 -0.030 0.000 1.114 89 K CA 0.038 56.312 56.287 -0.020 0.000 1.056 89 K CB -0.150 32.351 32.500 0.002 0.000 1.176 89 K HN 0.408 nan 8.250 nan 0.000 0.353 90 R N -0.549 119.913 120.500 -0.063 0.000 4.000 90 R HA -0.224 4.116 4.340 0.000 0.000 0.348 90 R C 0.449 176.719 176.300 -0.051 0.000 1.204 90 R CA 1.076 57.145 56.100 -0.051 0.000 0.987 90 R CB -2.049 28.224 30.300 -0.045 0.000 1.446 90 R HN 0.729 nan 8.270 nan 0.000 0.555 91 S N -0.724 114.938 115.700 -0.063 0.000 2.661 91 S HA 0.248 4.718 4.470 0.000 0.000 0.265 91 S C 1.167 175.723 174.600 -0.074 0.000 1.225 91 S CA -0.407 57.749 58.200 -0.074 0.000 0.986 91 S CB 1.694 64.831 63.200 -0.106 0.000 1.008 91 S HN 0.357 nan 8.310 nan 0.000 0.565 92 R N 0.210 120.662 120.500 -0.079 0.000 2.070 92 R HA 0.055 4.395 4.340 0.000 0.000 0.233 92 R C 0.791 177.043 176.300 -0.080 0.000 1.137 92 R CA 1.099 57.157 56.100 -0.069 0.000 0.945 92 R CB -0.023 30.238 30.300 -0.066 0.000 0.845 92 R HN 0.688 nan 8.270 nan 0.000 0.430 93 R N 0.957 121.387 120.500 -0.116 0.000 2.407 93 R HA 0.334 4.674 4.340 0.000 0.000 0.298 93 R C -2.605 173.579 176.300 -0.194 0.000 1.166 93 R CA -1.974 54.049 56.100 -0.129 0.000 1.006 93 R CB 1.723 31.947 30.300 -0.127 0.000 1.145 93 R HN 0.073 nan 8.270 nan 0.000 0.538 94 P HA 0.036 nan 4.420 nan 0.000 0.271 94 P C -1.107 176.126 177.300 -0.111 0.000 1.216 94 P CA -0.156 62.867 63.100 -0.128 0.000 0.776 94 P CB 0.419 32.102 31.700 -0.028 0.000 0.881 95 Y N 1.260 121.498 120.300 -0.102 0.000 2.496 95 Y HA 0.037 4.587 4.550 0.000 0.000 0.334 95 Y C 1.408 177.234 175.900 -0.122 0.000 1.080 95 Y CA 0.578 58.587 58.100 -0.152 0.000 1.355 95 Y CB 0.180 38.447 38.460 -0.322 0.000 1.193 95 Y HN 0.254 nan 8.280 nan 0.000 0.523 96 Q N 3.971 123.804 119.800 0.056 0.000 3.150 96 Q HA 0.310 4.650 4.340 0.000 0.000 0.297 96 Q C -1.058 174.887 176.000 -0.092 0.000 1.382 96 Q CA -0.202 55.570 55.803 -0.052 0.000 1.059 96 Q CB 0.358 29.031 28.738 -0.108 0.000 1.559 96 Q HN 0.359 nan 8.270 nan 0.000 0.548 97 V N 1.407 121.261 119.914 -0.101 0.000 2.709 97 V HA 0.422 4.542 4.120 0.000 0.000 0.308 97 V C -0.305 175.705 176.094 -0.140 0.000 1.062 97 V CA -1.029 61.189 62.300 -0.136 0.000 0.901 97 V CB 2.351 34.043 31.823 -0.217 0.000 1.003 97 V HN 0.478 nan 8.190 nan 0.000 0.425 98 N N 2.103 120.711 118.700 -0.153 0.000 2.314 98 N HA 0.799 5.539 4.740 0.000 0.000 0.304 98 N C -0.851 174.596 175.510 -0.105 0.000 1.073 98 N CA -0.294 52.540 53.050 -0.360 0.000 0.822 98 N CB 2.697 40.669 38.487 -0.859 0.000 1.280 98 N HN 0.697 nan 8.380 nan 0.000 0.489 99 V N -1.036 118.928 119.914 0.084 0.000 3.114 99 V HA 0.667 4.787 4.120 0.000 0.000 0.308 99 V C -1.164 175.166 176.094 0.394 0.000 1.168 99 V CA -0.906 61.580 62.300 0.310 0.000 1.015 99 V CB 2.262 34.270 31.823 0.309 0.000 1.050 99 V HN 0.427 nan 8.190 nan 0.000 0.433 100 L N 2.897 124.280 121.223 0.267 0.000 2.362 100 L HA 0.648 4.988 4.340 0.000 0.000 0.275 100 L C -0.957 176.012 176.870 0.165 0.000 0.998 100 L CA -0.540 54.403 54.840 0.171 0.000 0.820 100 L CB 2.085 44.192 42.059 0.080 0.000 1.270 100 L HN 0.601 nan 8.230 nan 0.000 0.415 101 I N 2.311 122.994 120.570 0.188 0.000 2.382 101 I HA 0.410 4.580 4.170 0.000 0.000 0.286 101 I C 0.278 176.503 176.117 0.181 0.000 1.002 101 I CA -0.355 61.063 61.300 0.197 0.000 1.135 101 I CB 1.902 40.044 38.000 0.238 0.000 1.288 101 I HN 0.622 nan 8.210 nan 0.000 0.448 102 G N 4.054 112.930 108.800 0.127 0.000 2.422 102 G HA2 0.713 4.673 3.960 0.000 0.000 0.317 102 G HA3 0.713 4.673 3.960 0.000 0.000 0.317 102 G C -0.491 174.484 174.900 0.124 0.000 1.210 102 G CA -0.534 44.625 45.100 0.099 0.000 0.930 102 G HN 0.760 nan 8.290 nan 0.000 0.468 103 G N -0.026 108.853 108.800 0.132 0.000 2.690 103 G HA2 0.509 4.469 3.960 0.000 0.000 0.291 103 G HA3 0.509 4.469 3.960 0.000 0.000 0.291 103 G C -2.109 172.884 174.900 0.155 0.000 1.403 103 G CA -0.769 44.428 45.100 0.162 0.000 0.864 103 G HN 0.558 nan 8.290 nan 0.000 0.480 104 Y N 1.392 121.748 120.300 0.094 0.000 2.334 104 Y HA 0.383 4.933 4.550 0.000 0.000 0.336 104 Y C 0.678 176.575 175.900 -0.006 0.000 0.960 104 Y CA -0.583 57.543 58.100 0.043 0.000 1.164 104 Y CB 1.710 40.198 38.460 0.047 0.000 1.155 104 Y HN 0.648 nan 8.280 nan 0.000 0.478 105 D N 2.304 122.431 120.400 -0.455 0.000 2.089 105 D HA -0.075 4.565 4.640 0.000 0.000 0.246 105 D C -0.135 175.994 176.300 -0.286 0.000 1.015 105 D CA 1.109 54.950 54.000 -0.266 0.000 0.917 105 D CB 0.233 40.913 40.800 -0.200 0.000 1.015 105 D HN 0.556 nan 8.370 nan 0.000 0.425 106 N N 1.131 119.742 118.700 -0.147 0.000 3.271 106 N HA 0.144 4.884 4.740 0.000 0.000 0.303 106 N C -0.883 174.488 175.510 -0.231 0.000 1.415 106 N CA 0.125 53.109 53.050 -0.109 0.000 1.159 106 N CB 0.636 39.169 38.487 0.076 0.000 1.432 106 N HN 0.224 nan 8.380 nan 0.000 0.521 107 K N 0.697 120.714 120.400 -0.638 0.000 2.562 107 K HA 0.397 4.717 4.320 0.000 0.000 0.267 107 K C -2.925 173.318 176.600 -0.594 0.000 0.938 107 K CA -1.360 54.672 56.287 -0.426 0.000 0.840 107 K CB 3.281 35.664 32.500 -0.195 0.000 1.390 107 K HN 0.015 nan 8.250 nan 0.000 0.428 108 P HA 0.264 nan 4.420 nan 0.000 0.282 108 P C -1.247 175.996 177.300 -0.094 0.000 1.249 108 P CA -0.319 62.739 63.100 -0.071 0.000 0.806 108 P CB 1.240 33.016 31.700 0.126 0.000 0.984 109 E N 0.806 120.954 120.200 -0.086 0.000 2.314 109 E HA 0.505 4.855 4.350 0.000 0.000 0.272 109 E C -1.356 175.112 176.600 -0.219 0.000 0.884 109 E CA -0.911 55.372 56.400 -0.194 0.000 0.753 109 E CB 2.119 31.695 29.700 -0.207 0.000 1.213 109 E HN 0.231 nan 8.360 nan 0.000 0.432 110 L N 2.987 123.992 121.223 -0.362 0.000 2.356 110 L HA 0.476 4.816 4.340 0.000 0.000 0.277 110 L C -1.979 174.635 176.870 -0.426 0.000 0.996 110 L CA -0.518 54.168 54.840 -0.258 0.000 0.822 110 L CB 0.775 42.758 42.059 -0.128 0.000 1.256 110 L HN 0.440 nan 8.230 nan 0.000 0.413 111 Y N 3.252 123.561 120.300 0.014 0.000 2.350 111 Y HA 0.550 5.100 4.550 0.000 0.000 0.338 111 Y C -0.128 175.788 175.900 0.026 0.000 0.961 111 Y CA -0.424 57.685 58.100 0.016 0.000 1.100 111 Y CB 1.826 40.307 38.460 0.035 0.000 1.179 111 Y HN 0.545 nan 8.280 nan 0.000 0.454 112 Q N 4.069 123.967 119.800 0.163 0.000 2.307 112 Q HA 0.733 5.073 4.340 0.000 0.000 0.262 112 Q C -1.575 174.536 176.000 0.185 0.000 0.961 112 Q CA -0.532 55.333 55.803 0.104 0.000 0.882 112 Q CB 1.118 29.835 28.738 -0.036 0.000 1.264 112 Q HN 0.757 nan 8.270 nan 0.000 0.446 113 I N 3.790 124.538 120.570 0.297 0.000 2.548 113 I HA 0.228 4.398 4.170 0.000 0.000 0.287 113 I C -0.785 175.473 176.117 0.236 0.000 1.103 113 I CA -0.976 60.461 61.300 0.227 0.000 1.049 113 I CB 1.821 39.916 38.000 0.159 0.000 1.232 113 I HN 0.687 nan 8.210 nan 0.000 0.429 114 D N 4.498 124.994 120.400 0.160 0.000 2.466 114 D HA 0.072 4.712 4.640 0.000 0.000 0.262 114 D C 0.915 177.232 176.300 0.030 0.000 1.177 114 D CA -0.433 53.613 54.000 0.076 0.000 1.035 114 D CB 0.382 41.284 40.800 0.170 0.000 1.105 114 D HN 0.650 nan 8.370 nan 0.000 0.551 115 Y N -1.675 118.533 120.300 -0.153 0.000 2.569 115 Y HA 0.063 4.613 4.550 0.000 0.000 0.293 115 Y C 1.411 177.243 175.900 -0.113 0.000 1.144 115 Y CA 0.503 58.505 58.100 -0.162 0.000 1.321 115 Y CB -0.350 38.020 38.460 -0.150 0.000 0.982 115 Y HN 0.161 nan 8.280 nan 0.000 0.558 116 L N 0.730 121.541 121.223 -0.686 0.000 2.509 116 L HA 0.286 4.626 4.340 0.000 0.000 0.222 116 L C 1.620 178.331 176.870 -0.264 0.000 1.123 116 L CA 0.714 55.206 54.840 -0.581 0.000 0.856 116 L CB -0.243 41.490 42.059 -0.544 0.000 0.985 116 L HN 0.608 nan 8.230 nan 0.000 0.456 117 G N 0.303 109.000 108.800 -0.171 0.000 2.131 117 G HA2 -0.216 3.744 3.960 0.000 0.000 0.201 117 G HA3 -0.216 3.744 3.960 0.000 0.000 0.201 117 G C 0.167 175.032 174.900 -0.059 0.000 1.000 117 G CA -0.012 45.032 45.100 -0.094 0.000 0.680 117 G HN 0.218 nan 8.290 nan 0.000 0.514 118 T N 1.013 115.537 114.554 -0.049 0.000 2.737 118 T HA 0.483 4.833 4.350 0.000 0.000 0.296 118 T C 0.192 174.908 174.700 0.028 0.000 0.922 118 T CA 0.227 62.318 62.100 -0.015 0.000 1.079 118 T CB 1.675 70.538 68.868 -0.009 0.000 0.892 118 T HN 0.434 nan 8.240 nan 0.000 0.514 119 K N 2.757 123.172 120.400 0.024 0.000 2.270 119 K HA 0.728 5.048 4.320 0.000 0.000 0.255 119 K C -1.497 175.141 176.600 0.063 0.000 0.936 119 K CA -0.746 55.574 56.287 0.056 0.000 0.809 119 K CB 1.685 34.204 32.500 0.032 0.000 1.131 119 K HN 0.395 nan 8.250 nan 0.000 0.427 120 V N 2.687 122.659 119.914 0.096 0.000 3.012 120 V HA 0.310 4.430 4.120 0.000 0.000 0.307 120 V C -1.524 174.625 176.094 0.093 0.000 1.166 120 V CA -0.696 61.641 62.300 0.061 0.000 0.974 120 V CB 2.078 33.895 31.823 -0.009 0.000 1.040 120 V HN 0.878 nan 8.190 nan 0.000 0.428 121 E N 5.259 125.483 120.200 0.041 0.000 2.156 121 E HA 0.623 4.973 4.350 0.000 0.000 0.279 121 E C -1.741 174.763 176.600 -0.159 0.000 0.965 121 E CA -0.298 56.044 56.400 -0.097 0.000 0.789 121 E CB 1.486 31.115 29.700 -0.118 0.000 1.098 121 E HN 0.639 nan 8.360 nan 0.000 0.397 122 L N 4.103 125.200 121.223 -0.211 0.000 2.359 122 L HA 0.402 4.742 4.340 0.000 0.000 0.256 122 L C -2.013 174.704 176.870 -0.256 0.000 1.026 122 L CA -2.182 52.507 54.840 -0.253 0.000 0.828 122 L CB 2.015 43.900 42.059 -0.290 0.000 1.406 122 L HN 0.289 nan 8.230 nan 0.000 0.413 123 P HA -0.062 nan 4.420 nan 0.000 0.217 123 P C -1.286 175.919 177.300 -0.158 0.000 1.151 123 P CA 1.271 64.225 63.100 -0.245 0.000 0.828 123 P CB 0.139 31.584 31.700 -0.425 0.000 0.788 124 Y N -4.420 115.738 120.300 -0.236 0.000 2.558 124 Y HA 0.769 5.319 4.550 0.000 0.000 0.333 124 Y C -0.317 175.584 175.900 0.001 0.000 1.125 124 Y CA -1.647 56.366 58.100 -0.144 0.000 1.039 124 Y CB 0.570 38.910 38.460 -0.201 0.000 1.331 124 Y HN -0.098 nan 8.280 nan 0.000 0.456 125 G N 0.099 108.954 108.800 0.091 0.000 2.682 125 G HA2 0.918 4.878 3.960 0.000 0.000 0.290 125 G HA3 0.918 4.878 3.960 0.000 0.000 0.290 125 G C -1.998 172.827 174.900 -0.124 0.000 1.425 125 G CA -0.631 44.523 45.100 0.090 0.000 0.807 125 G HN 1.503 nan 8.290 nan 0.000 0.482 126 A N -0.107 122.586 122.820 -0.213 0.000 2.594 126 A HA 0.723 5.043 4.320 0.000 0.000 0.296 126 A C -1.697 175.734 177.584 -0.254 0.000 1.061 126 A CA -0.686 51.171 52.037 -0.300 0.000 0.689 126 A CB 1.395 20.126 19.000 -0.449 0.000 1.280 126 A HN 0.760 nan 8.150 nan 0.000 0.406 127 H N 0.169 119.213 119.070 -0.044 0.000 2.492 127 H HA 0.731 5.288 4.556 0.000 0.000 0.345 127 H C 0.915 176.212 175.328 -0.051 0.000 1.136 127 H CA 0.764 56.801 56.048 -0.018 0.000 1.202 127 H CB 1.693 31.455 29.762 -0.001 0.000 1.524 127 H HN 1.931 nan 8.280 nan 0.000 0.506 128 G N 1.334 110.182 108.800 0.080 0.000 2.484 128 G HA2 -0.302 3.658 3.960 0.000 0.000 0.225 128 G HA3 -0.302 3.658 3.960 0.000 0.000 0.225 128 G C 0.065 174.927 174.900 -0.063 0.000 1.250 128 G CA 0.242 45.276 45.100 -0.110 0.000 0.926 128 G HN 0.520 nan 8.290 nan 0.000 0.581 129 Y N 1.480 121.896 120.300 0.194 0.000 2.420 129 Y HA 0.134 4.684 4.550 0.000 0.000 0.292 129 Y C 3.297 179.351 175.900 0.256 0.000 1.119 129 Y CA 1.596 59.868 58.100 0.286 0.000 1.229 129 Y CB -0.555 37.999 38.460 0.155 0.000 1.026 129 Y HN 0.439 nan 8.280 nan 0.000 0.554 130 S N 0.219 116.076 115.700 0.262 0.000 2.399 130 S HA -0.330 4.140 4.470 0.000 0.000 0.235 130 S C 2.492 177.108 174.600 0.027 0.000 1.063 130 S CA 1.532 59.816 58.200 0.139 0.000 1.070 130 S CB -1.240 61.939 63.200 -0.036 0.000 0.904 130 S HN 0.675 nan 8.310 nan 0.000 0.456 131 G N 1.191 109.912 108.800 -0.131 0.000 2.553 131 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 131 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 131 G C 1.066 175.909 174.900 -0.096 0.000 1.195 131 G CA 1.120 45.944 45.100 -0.460 0.000 0.779 131 G HN 0.511 nan 8.290 nan 0.000 0.577 132 F N -0.542 119.426 119.950 0.030 0.000 2.304 132 F HA -0.110 4.417 4.527 0.000 0.000 0.301 132 F C 2.131 177.817 175.800 -0.191 0.000 1.052 132 F CA 1.122 59.077 58.000 -0.076 0.000 1.389 132 F CB -0.182 38.687 39.000 -0.218 0.000 1.081 132 F HN 0.173 nan 8.300 nan 0.000 0.538 133 Y N -1.488 118.941 120.300 0.215 0.000 2.472 133 Y HA -0.026 4.524 4.550 0.000 0.000 0.288 133 Y C 2.692 178.641 175.900 0.083 0.000 1.154 133 Y CA 1.062 59.247 58.100 0.141 0.000 1.238 133 Y CB -1.166 37.359 38.460 0.108 0.000 1.287 133 Y HN -0.023 nan 8.280 nan 0.000 0.524 134 T N -1.808 112.841 114.554 0.158 0.000 2.857 134 T HA -0.153 4.197 4.350 0.000 0.000 0.266 134 T C 1.727 176.462 174.700 0.058 0.000 1.048 134 T CA 1.055 63.174 62.100 0.031 0.000 1.139 134 T CB -0.869 67.931 68.868 -0.114 0.000 0.874 134 T HN 0.040 nan 8.240 nan 0.000 0.455 135 F N 3.108 123.122 119.950 0.106 0.000 2.236 135 F HA -0.071 4.456 4.527 0.000 0.000 0.302 135 F C 2.889 178.765 175.800 0.127 0.000 1.073 135 F CA 0.993 59.071 58.000 0.129 0.000 1.336 135 F CB -0.717 38.305 39.000 0.037 0.000 1.040 135 F HN 0.444 nan 8.300 nan 0.000 0.507 136 S N -1.468 114.402 115.700 0.283 0.000 2.492 136 S HA 0.071 4.541 4.470 0.000 0.000 0.218 136 S C 1.958 176.674 174.600 0.194 0.000 1.016 136 S CA -0.001 58.321 58.200 0.202 0.000 0.916 136 S CB -0.531 62.767 63.200 0.163 0.000 0.791 136 S HN 0.352 nan 8.310 nan 0.000 0.513 137 L N 0.929 122.268 121.223 0.193 0.000 2.005 137 L HA 0.044 4.384 4.340 0.000 0.000 0.207 137 L C 2.381 179.363 176.870 0.188 0.000 1.072 137 L CA 1.387 56.358 54.840 0.218 0.000 0.744 137 L CB -0.408 41.748 42.059 0.162 0.000 0.895 137 L HN 0.346 nan 8.230 nan 0.000 0.433 138 L N -1.056 120.176 121.223 0.015 0.000 2.109 138 L HA -0.194 4.146 4.340 0.000 0.000 0.207 138 L C 2.009 178.814 176.870 -0.108 0.000 1.086 138 L CA 0.768 55.458 54.840 -0.249 0.000 0.760 138 L CB -0.664 40.807 42.059 -0.980 0.000 0.910 138 L HN 0.203 nan 8.230 nan 0.000 0.437 139 D N -1.037 119.420 120.400 0.095 0.000 2.228 139 D HA -0.205 4.435 4.640 0.000 0.000 0.203 139 D C 1.970 178.369 176.300 0.165 0.000 0.988 139 D CA 1.058 55.183 54.000 0.208 0.000 0.864 139 D CB 0.056 40.965 40.800 0.183 0.000 0.928 139 D HN 0.302 nan 8.370 nan 0.000 0.469 140 H N -0.240 118.828 119.070 -0.004 0.000 2.273 140 H HA 0.075 4.631 4.556 0.000 0.000 0.317 140 H C 0.393 175.619 175.328 -0.170 0.000 1.062 140 H CA 1.152 57.112 56.048 -0.147 0.000 1.419 140 H CB -0.445 29.128 29.762 -0.316 0.000 1.442 140 H HN 0.170 nan 8.280 nan 0.000 0.542 141 H N -0.719 118.410 119.070 0.099 0.000 2.794 141 H HA 0.159 4.715 4.556 0.000 0.000 0.256 141 H C -1.060 174.298 175.328 0.050 0.000 1.637 141 H CA -0.115 55.928 56.048 -0.009 0.000 1.222 141 H CB -0.977 28.730 29.762 -0.091 0.000 1.545 141 H HN 0.193 nan 8.280 nan 0.000 0.518 142 Y N 0.951 121.274 120.300 0.039 0.000 2.406 142 Y HA 0.522 5.072 4.550 0.000 0.000 0.340 142 Y C -1.218 174.716 175.900 0.056 0.000 0.975 142 Y CA -1.289 56.816 58.100 0.009 0.000 1.056 142 Y CB 1.082 39.489 38.460 -0.089 0.000 1.210 142 Y HN 0.104 nan 8.280 nan 0.000 0.448 143 R N 6.123 126.090 120.500 -0.889 0.000 2.628 143 R HA 0.334 4.674 4.340 0.000 0.000 0.288 143 R C -2.422 173.393 176.300 -0.807 0.000 0.980 143 R CA -2.455 53.284 56.100 -0.603 0.000 0.891 143 R CB 1.568 31.708 30.300 -0.266 0.000 1.188 143 R HN 0.470 nan 8.270 nan 0.000 0.450 144 P HA -0.148 nan 4.420 nan 0.000 0.216 144 P C 0.443 177.692 177.300 -0.086 0.000 1.150 144 P CA 1.276 64.306 63.100 -0.117 0.000 0.837 144 P CB 0.276 31.985 31.700 0.016 0.000 0.786 145 D N -2.170 118.172 120.400 -0.098 0.000 2.328 145 D HA -0.004 4.636 4.640 0.000 0.000 0.226 145 D C 0.622 176.885 176.300 -0.063 0.000 1.066 145 D CA -0.014 53.953 54.000 -0.054 0.000 0.861 145 D CB -1.021 39.757 40.800 -0.038 0.000 0.912 145 D HN 0.145 nan 8.370 nan 0.000 0.521 146 M N 1.085 120.617 119.600 -0.114 0.000 2.247 146 M HA 0.042 4.522 4.480 0.000 0.000 0.318 146 M C 0.972 177.256 176.300 -0.027 0.000 1.054 146 M CA 0.402 55.651 55.300 -0.085 0.000 1.117 146 M CB 0.577 33.099 32.600 -0.129 0.000 1.515 146 M HN 0.069 nan 8.290 nan 0.000 0.442 147 T N -1.429 113.117 114.554 -0.014 0.000 2.847 147 T HA 0.193 4.543 4.350 0.000 0.000 0.279 147 T C 1.000 175.713 174.700 0.020 0.000 0.984 147 T CA -0.715 61.388 62.100 0.005 0.000 0.988 147 T CB 0.986 69.855 68.868 0.002 0.000 1.040 147 T HN 0.681 nan 8.240 nan 0.000 0.528 148 T N 0.363 114.934 114.554 0.028 0.000 2.788 148 T HA -0.087 4.263 4.350 0.000 0.000 0.268 148 T C 1.784 176.509 174.700 0.041 0.000 1.044 148 T CA 1.705 63.829 62.100 0.040 0.000 1.139 148 T CB -0.421 68.468 68.868 0.035 0.000 0.867 148 T HN 0.816 nan 8.240 nan 0.000 0.454 149 E N 1.553 121.769 120.200 0.027 0.000 2.051 149 E HA -0.127 4.224 4.350 0.000 0.000 0.192 149 E C 2.112 178.725 176.600 0.022 0.000 0.991 149 E CA 1.450 57.865 56.400 0.024 0.000 0.799 149 E CB -0.193 29.513 29.700 0.010 0.000 0.748 149 E HN 0.572 nan 8.360 nan 0.000 0.449 150 E N -0.488 119.719 120.200 0.011 0.000 2.085 150 E HA -0.153 4.197 4.350 0.000 0.000 0.194 150 E C 2.111 178.724 176.600 0.021 0.000 0.994 150 E CA 0.952 57.353 56.400 0.002 0.000 0.801 150 E CB -0.420 29.270 29.700 -0.016 0.000 0.743 150 E HN 0.437 nan 8.360 nan 0.000 0.453 151 G N 1.739 110.563 108.800 0.040 0.000 2.459 151 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 151 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 151 G C 1.605 176.556 174.900 0.086 0.000 1.183 151 G CA 0.703 45.846 45.100 0.071 0.000 0.776 151 G HN 0.098 nan 8.290 nan 0.000 0.552 152 L N 0.477 121.760 121.223 0.100 0.000 2.187 152 L HA -0.088 4.252 4.340 0.000 0.000 0.213 152 L C 2.372 179.347 176.870 0.175 0.000 1.100 152 L CA 1.090 56.036 54.840 0.177 0.000 0.765 152 L CB -0.308 41.864 42.059 0.187 0.000 0.904 152 L HN 0.119 nan 8.230 nan 0.000 0.437 153 D N -0.399 120.045 120.400 0.074 0.000 2.149 153 D HA -0.129 4.511 4.640 0.000 0.000 0.201 153 D C 2.076 178.388 176.300 0.019 0.000 0.972 153 D CA 0.745 54.758 54.000 0.020 0.000 0.835 153 D CB -0.025 40.763 40.800 -0.020 0.000 0.966 153 D HN 0.096 nan 8.370 nan 0.000 0.476 154 L N 0.656 121.896 121.223 0.029 0.000 2.083 154 L HA -0.066 4.274 4.340 0.000 0.000 0.209 154 L C 2.131 179.026 176.870 0.041 0.000 1.083 154 L CA 1.210 56.059 54.840 0.014 0.000 0.752 154 L CB -0.549 41.536 42.059 0.043 0.000 0.899 154 L HN 0.049 nan 8.230 nan 0.000 0.433 155 L N -0.852 120.429 121.223 0.097 0.000 2.027 155 L HA -0.249 4.091 4.340 0.000 0.000 0.206 155 L C 2.600 179.597 176.870 0.212 0.000 1.074 155 L CA 1.489 56.400 54.840 0.120 0.000 0.745 155 L CB -0.507 41.620 42.059 0.113 0.000 0.898 155 L HN 0.294 nan 8.230 nan 0.000 0.433 156 K N 0.074 120.659 120.400 0.309 0.000 2.089 156 K HA -0.270 4.050 4.320 0.000 0.000 0.210 156 K C 2.149 178.802 176.600 0.088 0.000 1.048 156 K CA 1.576 57.989 56.287 0.211 0.000 0.926 156 K CB -0.090 32.394 32.500 -0.026 0.000 0.714 156 K HN 0.065 nan 8.250 nan 0.000 0.448 157 L N 1.030 122.272 121.223 0.031 0.000 2.017 157 L HA -0.226 4.114 4.340 0.000 0.000 0.208 157 L C 2.417 179.298 176.870 0.019 0.000 1.073 157 L CA 1.613 56.442 54.840 -0.018 0.000 0.745 157 L CB -0.712 41.292 42.059 -0.092 0.000 0.894 157 L HN 0.344 nan 8.230 nan 0.000 0.432 158 C N -2.092 117.230 119.300 0.036 0.000 2.436 158 C HA -0.141 4.319 4.460 0.000 0.000 0.277 158 C C 2.720 177.741 174.990 0.052 0.000 1.241 158 C CA 0.799 59.837 59.018 0.034 0.000 1.721 158 C CB -0.870 26.873 27.740 0.005 0.000 2.043 158 C HN 0.417 nan 8.230 nan 0.000 0.472 159 V N 0.842 120.813 119.914 0.096 0.000 2.380 159 V HA -0.305 3.815 4.120 0.000 0.000 0.251 159 V C 2.471 178.671 176.094 0.176 0.000 1.063 159 V CA 1.975 64.374 62.300 0.165 0.000 1.055 159 V CB -0.880 31.109 31.823 0.277 0.000 0.657 159 V HN 0.648 nan 8.190 nan 0.000 0.455 160 Q N -0.400 119.464 119.800 0.106 0.000 2.020 160 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 160 Q C 2.367 178.383 176.000 0.027 0.000 0.982 160 Q CA 1.821 57.659 55.803 0.058 0.000 0.838 160 Q CB -0.248 28.502 28.738 0.020 0.000 0.899 160 Q HN 0.627 nan 8.270 nan 0.000 0.423 161 E N 1.194 121.398 120.200 0.007 0.000 2.085 161 E HA -0.178 4.172 4.350 0.000 0.000 0.194 161 E C 1.777 178.294 176.600 -0.138 0.000 0.994 161 E CA 1.166 57.535 56.400 -0.052 0.000 0.801 161 E CB -0.268 29.420 29.700 -0.019 0.000 0.743 161 E HN 0.308 nan 8.360 nan 0.000 0.453 162 L N 0.103 121.297 121.223 -0.048 0.000 2.141 162 L HA -0.109 4.231 4.340 0.000 0.000 0.209 162 L C 2.302 179.265 176.870 0.155 0.000 1.094 162 L CA 1.448 56.286 54.840 -0.003 0.000 0.763 162 L CB -0.344 41.761 42.059 0.078 0.000 0.908 162 L HN 0.179 nan 8.230 nan 0.000 0.437 163 E N -0.291 120.005 120.200 0.159 0.000 2.358 163 E HA -0.180 4.170 4.350 0.000 0.000 0.195 163 E C 1.979 178.561 176.600 -0.031 0.000 1.010 163 E CA 0.446 56.869 56.400 0.038 0.000 0.856 163 E CB 0.219 29.909 29.700 -0.016 0.000 0.795 163 E HN 0.338 nan 8.360 nan 0.000 0.504 164 K N 0.519 120.890 120.400 -0.049 0.000 2.044 164 K HA -0.007 4.313 4.320 0.000 0.000 0.204 164 K C 1.918 178.461 176.600 -0.096 0.000 1.045 164 K CA 0.621 56.867 56.287 -0.068 0.000 0.951 164 K CB 0.380 32.843 32.500 -0.062 0.000 0.738 164 K HN -0.104 nan 8.250 nan 0.000 0.443 165 R N -0.260 120.120 120.500 -0.199 0.000 2.206 165 R HA 0.194 4.534 4.340 0.000 0.000 0.198 165 R C 0.669 176.876 176.300 -0.155 0.000 0.986 165 R CA 0.091 56.053 56.100 -0.229 0.000 1.029 165 R CB 0.023 30.068 30.300 -0.424 0.000 0.966 165 R HN 0.232 nan 8.270 nan 0.000 0.487 166 M N 1.951 121.459 119.600 -0.154 0.000 2.248 166 M HA 0.076 4.556 4.480 0.000 0.000 0.345 166 M C -1.287 175.053 176.300 0.066 0.000 1.243 166 M CA -1.502 53.838 55.300 0.066 0.000 1.090 166 M CB 0.169 32.882 32.600 0.188 0.000 1.683 166 M HN -0.215 nan 8.290 nan 0.000 0.450 167 P HA 0.023 nan 4.420 nan 0.000 0.219 167 P C 0.273 177.599 177.300 0.043 0.000 1.150 167 P CA 1.094 64.215 63.100 0.035 0.000 0.814 167 P CB 0.259 31.965 31.700 0.010 0.000 0.787 168 M N -0.573 119.080 119.600 0.088 0.000 2.368 168 M HA 0.188 4.668 4.480 0.000 0.000 0.311 168 M C -0.062 176.275 176.300 0.062 0.000 1.168 168 M CA -0.375 54.977 55.300 0.088 0.000 1.044 168 M CB 0.518 33.199 32.600 0.134 0.000 1.506 168 M HN -0.240 nan 8.290 nan 0.000 0.475 169 D N 1.974 122.374 120.400 0.000 0.000 2.485 169 D HA 0.201 4.841 4.640 0.000 0.000 0.221 169 D C 0.262 176.506 176.300 -0.094 0.000 1.112 169 D CA -0.451 53.469 54.000 -0.134 0.000 0.911 169 D CB -0.032 40.704 40.800 -0.107 0.000 1.019 169 D HN 0.420 nan 8.370 nan 0.000 0.516 170 F N 1.394 121.358 119.950 0.023 0.000 2.805 170 F HA 0.226 4.753 4.527 0.000 0.000 0.301 170 F C 0.960 176.771 175.800 0.018 0.000 1.196 170 F CA -0.602 57.412 58.000 0.025 0.000 1.439 170 F CB -0.247 38.771 39.000 0.029 0.000 1.117 170 F HN -0.003 nan 8.300 nan 0.000 0.581 171 K N 0.976 121.263 120.400 -0.189 0.000 3.096 171 K HA -0.150 4.170 4.320 0.000 0.000 0.266 171 K C 0.774 177.379 176.600 0.009 0.000 1.043 171 K CA 0.783 57.014 56.287 -0.094 0.000 0.758 171 K CB -2.162 30.339 32.500 0.003 0.000 1.260 171 K HN 1.131 nan 8.250 nan 0.000 0.481 172 G N -1.812 106.974 108.800 -0.025 0.000 2.888 172 G HA2 -0.192 3.769 3.960 0.000 0.000 0.441 172 G HA3 -0.192 3.769 3.960 0.000 0.000 0.441 172 G C -0.059 175.054 174.900 0.356 0.000 1.461 172 G CA -0.058 45.189 45.100 0.246 0.000 0.897 172 G HN 1.095 nan 8.290 nan 0.000 0.547 173 V N -1.990 118.061 119.914 0.229 0.000 3.019 173 V HA 0.882 5.002 4.120 0.000 0.000 0.317 173 V C 0.529 176.605 176.094 -0.031 0.000 1.094 173 V CA -1.400 60.930 62.300 0.050 0.000 1.000 173 V CB 2.063 33.832 31.823 -0.089 0.000 1.060 173 V HN 1.012 nan 8.190 nan 0.000 0.443 174 I N 1.899 122.420 120.570 -0.082 0.000 2.378 174 I HA 0.537 4.707 4.170 0.000 0.000 0.291 174 I C -0.593 175.427 176.117 -0.163 0.000 0.992 174 I CA -0.785 60.464 61.300 -0.085 0.000 1.154 174 I CB 1.945 39.913 38.000 -0.053 0.000 1.315 174 I HN 0.477 nan 8.210 nan 0.000 0.448 175 V N 6.763 126.561 119.914 -0.193 0.000 2.630 175 V HA 0.521 4.641 4.120 0.000 0.000 0.305 175 V C -0.122 175.909 176.094 -0.104 0.000 1.046 175 V CA -0.726 61.438 62.300 -0.226 0.000 0.934 175 V CB 1.923 33.516 31.823 -0.384 0.000 1.003 175 V HN 0.654 nan 8.190 nan 0.000 0.451 176 K N 3.658 124.008 120.400 -0.083 0.000 2.523 176 K HA 0.666 4.986 4.320 0.000 0.000 0.257 176 K C -1.655 174.934 176.600 -0.018 0.000 0.932 176 K CA -0.650 55.614 56.287 -0.039 0.000 0.812 176 K CB 2.823 35.302 32.500 -0.036 0.000 1.326 176 K HN 0.479 nan 8.250 nan 0.000 0.433 177 I N 2.211 122.782 120.570 0.002 0.000 2.406 177 I HA 0.348 4.518 4.170 0.000 0.000 0.290 177 I C -0.588 175.546 176.117 0.029 0.000 0.999 177 I CA -1.278 60.034 61.300 0.019 0.000 1.124 177 I CB 1.960 39.974 38.000 0.022 0.000 1.289 177 I HN 0.151 nan 8.210 nan 0.000 0.441 178 V N 5.316 125.263 119.914 0.056 0.000 2.417 178 V HA 0.484 4.604 4.120 0.000 0.000 0.291 178 V C -0.656 175.507 176.094 0.114 0.000 1.024 178 V CA -0.275 62.078 62.300 0.089 0.000 0.861 178 V CB 1.563 33.457 31.823 0.119 0.000 0.985 178 V HN 0.947 nan 8.190 nan 0.000 0.436 179 D N 2.430 122.866 120.400 0.059 0.000 2.759 179 D HA 0.259 4.899 4.640 0.000 0.000 0.321 179 D C 0.775 176.788 176.300 -0.479 0.000 1.267 179 D CA -0.575 53.337 54.000 -0.146 0.000 0.933 179 D CB 0.822 41.533 40.800 -0.148 0.000 1.431 179 D HN 0.371 nan 8.370 nan 0.000 0.504 180 K N -0.729 118.939 120.400 -1.220 0.000 2.228 180 K HA -0.146 4.174 4.320 0.000 0.000 0.205 180 K C -0.264 176.180 176.600 -0.260 0.000 1.045 180 K CA 1.149 56.810 56.287 -1.044 0.000 0.931 180 K CB -0.496 31.546 32.500 -0.764 0.000 0.727 180 K HN 0.384 nan 8.250 nan 0.000 0.458 184 I N 1.198 121.734 120.570 -0.057 0.000 2.465 184 I HA 0.656 4.826 4.170 0.000 0.000 0.291 184 I C 0.062 176.165 176.117 -0.023 0.000 1.014 184 I CA -0.775 60.511 61.300 -0.023 0.000 1.093 184 I CB 2.237 40.224 38.000 -0.022 0.000 1.267 184 I HN 0.749 nan 8.210 nan 0.000 0.431 185 R N 4.292 124.785 120.500 -0.011 0.000 2.774 185 R HA 0.611 4.951 4.340 0.000 0.000 0.272 185 R C -1.416 174.882 176.300 -0.003 0.000 1.000 185 R CA -1.007 55.088 56.100 -0.008 0.000 0.906 185 R CB 1.790 32.086 30.300 -0.006 0.000 1.227 185 R HN 0.577 nan 8.270 nan 0.000 0.468 186 Q N 1.446 121.245 119.800 -0.001 0.000 2.282 186 Q HA 0.349 4.689 4.340 0.000 0.000 0.260 186 Q C -1.026 174.985 176.000 0.018 0.000 0.964 186 Q CA -0.949 54.854 55.803 0.001 0.000 0.880 186 Q CB 2.131 30.869 28.738 -0.001 0.000 1.286 186 Q HN 0.560 nan 8.270 nan 0.000 0.445 187 V N 5.316 125.249 119.914 0.030 0.000 2.153 187 V HA -0.021 4.099 4.120 0.000 0.000 0.250 187 V C 0.525 176.673 176.094 0.089 0.000 1.334 187 V CA -0.032 62.312 62.300 0.073 0.000 1.249 187 V CB -0.335 31.565 31.823 0.128 0.000 1.371 187 V HN 0.913 nan 8.190 nan 0.000 0.498 188 D N 2.280 122.716 120.400 0.060 0.000 2.322 188 D HA -0.209 4.431 4.640 0.000 0.000 0.210 188 D C 0.630 176.975 176.300 0.075 0.000 0.983 188 D CA 1.158 55.192 54.000 0.056 0.000 0.902 188 D CB -0.080 40.741 40.800 0.035 0.000 0.905 188 D HN 0.679 nan 8.370 nan 0.000 0.483 189 D N -1.087 119.366 120.400 0.088 0.000 2.551 189 D HA 0.101 4.741 4.640 0.000 0.000 0.294 189 D C -0.438 175.927 176.300 0.108 0.000 1.201 189 D CA -0.835 53.209 54.000 0.073 0.000 0.941 189 D CB -0.215 40.603 40.800 0.030 0.000 0.995 189 D HN 0.142 nan 8.370 nan 0.000 0.502 190 F N 0.792 120.745 119.950 0.004 0.000 2.789 190 F HA 0.119 4.646 4.527 0.000 0.000 0.320 190 F C 1.359 177.164 175.800 0.009 0.000 1.079 190 F CA -0.014 57.990 58.000 0.006 0.000 1.205 190 F CB 0.697 39.703 39.000 0.011 0.000 1.046 190 F HN -0.075 nan 8.300 nan 0.000 0.586 191 Q N 1.415 121.306 119.800 0.151 0.000 2.547 191 Q HA 0.316 4.656 4.340 0.000 0.000 0.217 191 Q C 0.127 176.120 176.000 -0.012 0.000 0.978 191 Q CA 0.781 56.638 55.803 0.090 0.000 0.962 191 Q CB -0.101 28.680 28.738 0.071 0.000 0.990 191 Q HN 0.290 nan 8.270 nan 0.000 0.538 192 A N -0.634 122.128 122.820 -0.097 0.000 1.934 192 A HA 0.097 4.417 4.320 0.000 0.000 0.234 192 A C -0.660 176.815 177.584 -0.182 0.000 2.521 192 A CA -0.622 51.339 52.037 -0.127 0.000 2.053 192 A CB -0.385 18.575 19.000 -0.067 0.000 0.479 192 A HN 0.158 nan 8.150 nan 0.000 0.942 193 Q N 0.000 119.594 119.800 -0.343 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.600 55.803 -0.338 0.000 1.022 193 Q CB 0.000 28.496 28.738 -0.403 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481