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 2vcz_1_C DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.054 177.300 -0.410 0.000 1.155 2 P CA 0.000 62.917 63.100 -0.306 0.000 0.800 2 P CB 0.000 31.438 31.700 -0.438 0.000 0.726 3 N N 0.570 119.082 118.700 -0.314 0.000 2.422 3 N HA 0.300 5.040 4.740 0.000 0.000 0.264 3 N C -0.933 174.427 175.510 -0.251 0.000 1.063 3 N CA 0.135 53.060 53.050 -0.208 0.000 0.959 3 N CB 0.328 38.755 38.487 -0.100 0.000 1.087 3 N HN 0.298 nan 8.380 nan 0.000 0.483 4 Y N 0.745 121.034 120.300 -0.019 0.000 2.360 4 Y HA 0.341 4.891 4.550 0.000 0.000 0.337 4 Y C 0.686 176.619 175.900 0.056 0.000 1.039 4 Y CA -0.592 57.514 58.100 0.009 0.000 1.109 4 Y CB 1.642 40.022 38.460 -0.134 0.000 1.201 4 Y HN 0.237 nan 8.280 nan 0.000 0.458 5 K N 4.073 124.647 120.400 0.290 0.000 2.579 5 K HA 0.462 4.782 4.320 0.000 0.000 0.250 5 K C -2.034 174.744 176.600 0.296 0.000 0.952 5 K CA -0.797 55.637 56.287 0.244 0.000 0.857 5 K CB 1.013 33.599 32.500 0.144 0.000 1.123 5 K HN 0.650 nan 8.250 nan 0.000 0.433 6 L N 3.451 124.895 121.223 0.369 0.000 2.275 6 L HA 0.456 4.796 4.340 0.000 0.000 0.288 6 L C -0.994 176.061 176.870 0.309 0.000 1.046 6 L CA 0.425 55.467 54.840 0.338 0.000 0.805 6 L CB 1.754 44.055 42.059 0.403 0.000 1.193 6 L HN 0.573 nan 8.230 nan 0.000 0.426 7 T N 5.043 119.749 114.554 0.255 0.000 2.792 7 T HA 0.574 4.925 4.350 0.000 0.000 0.280 7 T C -1.462 173.346 174.700 0.180 0.000 0.990 7 T CA -0.165 62.075 62.100 0.233 0.000 0.960 7 T CB 0.873 69.896 68.868 0.259 0.000 0.939 7 T HN 0.538 nan 8.240 nan 0.000 0.439 8 Y N 1.653 121.885 120.300 -0.114 0.000 2.788 8 Y HA 0.559 5.109 4.550 0.000 0.000 0.335 8 Y C -1.531 174.177 175.900 -0.320 0.000 1.287 8 Y CA -1.998 55.937 58.100 -0.275 0.000 1.068 8 Y CB 0.759 39.163 38.460 -0.093 0.000 1.340 8 Y HN 0.550 nan 8.280 nan 0.000 0.449 9 F N 1.239 120.799 119.950 -0.650 0.000 2.426 9 F HA 0.189 4.716 4.527 0.000 0.000 0.309 9 F C 0.968 176.713 175.800 -0.091 0.000 1.246 9 F CA -0.246 57.510 58.000 -0.405 0.000 1.229 9 F CB 0.141 38.809 39.000 -0.554 0.000 1.255 9 F HN 0.410 nan 8.300 nan 0.000 0.558 10 N N 2.463 121.263 118.700 0.167 0.000 2.895 10 N HA 0.223 4.963 4.740 0.000 0.000 0.277 10 N C -1.259 174.344 175.510 0.154 0.000 1.185 10 N CA 0.000 53.135 53.050 0.141 0.000 1.106 10 N CB -0.591 37.945 38.487 0.082 0.000 1.422 10 N HN 0.573 nan 8.380 nan 0.000 0.521 11 M N -0.873 118.879 119.600 0.254 0.000 2.732 11 M HA 0.398 4.878 4.480 0.000 0.000 0.272 11 M C -0.050 176.458 176.300 0.347 0.000 1.203 11 M CA -0.932 54.521 55.300 0.255 0.000 0.841 11 M CB 1.684 34.408 32.600 0.206 0.000 1.685 11 M HN -0.150 nan 8.290 nan 0.000 0.492 12 R N 0.942 121.593 120.500 0.252 0.000 2.060 12 R HA 0.255 4.595 4.340 0.000 0.000 0.225 12 R C 1.370 177.768 176.300 0.164 0.000 1.155 12 R CA 1.827 58.053 56.100 0.210 0.000 0.930 12 R CB -0.872 29.516 30.300 0.147 0.000 0.829 12 R HN 1.041 nan 8.270 nan 0.000 0.433 13 G N 1.019 109.933 108.800 0.189 0.000 2.632 13 G HA2 -0.398 3.562 3.960 0.000 0.000 0.322 13 G HA3 -0.398 3.562 3.960 0.000 0.000 0.322 13 G C 0.470 175.359 174.900 -0.019 0.000 1.326 13 G CA 0.871 46.087 45.100 0.194 0.000 0.986 13 G HN 0.427 nan 8.290 nan 0.000 0.541 14 R N 0.833 121.257 120.500 -0.128 0.000 2.313 14 R HA 0.318 4.658 4.340 0.000 0.000 0.199 14 R C 2.606 178.666 176.300 -0.400 0.000 0.958 14 R CA 0.958 56.951 56.100 -0.179 0.000 1.047 14 R CB -0.131 30.157 30.300 -0.020 0.000 0.955 14 R HN 0.532 nan 8.270 nan 0.000 0.481 15 A N 0.632 122.996 122.820 -0.760 0.000 2.147 15 A HA -0.039 4.282 4.320 0.000 0.000 0.211 15 A C 1.825 179.266 177.584 -0.239 0.000 1.160 15 A CA 0.343 52.057 52.037 -0.539 0.000 0.781 15 A CB 0.126 18.723 19.000 -0.672 0.000 0.842 15 A HN 0.098 nan 8.150 nan 0.000 0.475 16 E N 0.235 120.346 120.200 -0.149 0.000 2.118 16 E HA -0.188 4.162 4.350 0.000 0.000 0.195 16 E C 1.573 178.091 176.600 -0.137 0.000 0.992 16 E CA 1.251 57.630 56.400 -0.035 0.000 0.804 16 E CB -0.338 29.357 29.700 -0.009 0.000 0.741 16 E HN 0.500 nan 8.360 nan 0.000 0.458 17 I N 0.233 120.730 120.570 -0.122 0.000 2.264 17 I HA -0.221 3.950 4.170 0.000 0.000 0.248 17 I C 1.860 177.883 176.117 -0.158 0.000 1.111 17 I CA 1.300 62.560 61.300 -0.067 0.000 1.382 17 I CB -0.164 37.905 38.000 0.114 0.000 1.060 17 I HN 0.201 nan 8.210 nan 0.000 0.418 18 I N 0.061 120.457 120.570 -0.291 0.000 2.252 18 I HA -0.258 3.912 4.170 0.000 0.000 0.245 18 I C 2.537 178.285 176.117 -0.614 0.000 1.102 18 I CA 1.108 62.075 61.300 -0.555 0.000 1.385 18 I CB -0.501 37.163 38.000 -0.560 0.000 1.064 18 I HN 0.147 nan 8.210 nan 0.000 0.414 19 R N -0.309 119.970 120.500 -0.368 0.000 2.096 19 R HA -0.177 4.163 4.340 0.000 0.000 0.235 19 R C 2.300 178.335 176.300 -0.442 0.000 1.127 19 R CA 1.419 57.255 56.100 -0.440 0.000 0.968 19 R CB -0.474 29.619 30.300 -0.346 0.000 0.861 19 R HN 0.293 nan 8.270 nan 0.000 0.440 20 Y N 0.983 121.027 120.300 -0.427 0.000 2.200 20 Y HA -0.093 4.458 4.550 0.000 0.000 0.290 20 Y C 2.206 178.015 175.900 -0.150 0.000 1.137 20 Y CA 0.547 58.436 58.100 -0.351 0.000 1.163 20 Y CB -0.424 37.820 38.460 -0.360 0.000 0.988 20 Y HN -0.055 nan 8.280 nan 0.000 0.518 21 I N -1.441 119.163 120.570 0.057 0.000 2.127 21 I HA -0.352 3.818 4.170 0.000 0.000 0.241 21 I C 2.019 178.132 176.117 -0.007 0.000 1.075 21 I CA 1.327 62.645 61.300 0.030 0.000 1.334 21 I CB -0.518 37.315 38.000 -0.277 0.000 1.040 21 I HN 0.036 nan 8.210 nan 0.000 0.405 22 F N 1.029 120.839 119.950 -0.235 0.000 2.095 22 F HA -0.241 4.287 4.527 0.000 0.000 0.298 22 F C 2.609 178.343 175.800 -0.110 0.000 1.104 22 F CA 1.220 59.049 58.000 -0.284 0.000 1.232 22 F CB -1.342 37.263 39.000 -0.659 0.000 0.987 22 F HN 0.033 nan 8.300 nan 0.000 0.475 23 A N -0.966 121.888 122.820 0.057 0.000 1.877 23 A HA -0.274 4.046 4.320 0.000 0.000 0.216 23 A C 2.169 179.823 177.584 0.118 0.000 1.186 23 A CA 1.662 53.730 52.037 0.052 0.000 0.620 23 A CB -1.602 17.355 19.000 -0.072 0.000 0.822 23 A HN 0.459 nan 8.150 nan 0.000 0.443 24 Y N 0.372 120.703 120.300 0.051 0.000 2.181 24 Y HA -0.090 4.461 4.550 0.000 0.000 0.288 24 Y C 1.702 177.661 175.900 0.097 0.000 1.146 24 Y CA 1.852 60.026 58.100 0.124 0.000 1.164 24 Y CB -0.134 38.517 38.460 0.317 0.000 0.982 24 Y HN 0.196 nan 8.280 nan 0.000 0.515 25 L N 0.310 121.649 121.223 0.192 0.000 2.591 25 L HA 0.010 4.350 4.340 0.000 0.000 0.228 25 L C 0.266 177.165 176.870 0.049 0.000 1.133 25 L CA 0.691 55.587 54.840 0.094 0.000 0.880 25 L CB -0.462 41.681 42.059 0.139 0.000 1.033 25 L HN 0.162 nan 8.230 nan 0.000 0.450 26 D N 1.453 121.881 120.400 0.047 0.000 2.697 26 D HA -0.217 4.423 4.640 0.000 0.000 0.238 26 D C -0.350 175.990 176.300 0.067 0.000 1.152 26 D CA 0.652 54.679 54.000 0.044 0.000 0.666 26 D CB -0.896 39.907 40.800 0.004 0.000 1.037 26 D HN 0.246 nan 8.370 nan 0.000 0.423 27 I N 1.651 122.280 120.570 0.099 0.000 2.339 27 I HA 0.150 4.320 4.170 0.000 0.000 0.290 27 I C 0.675 176.817 176.117 0.041 0.000 0.994 27 I CA -0.957 60.386 61.300 0.071 0.000 1.191 27 I CB 1.443 39.499 38.000 0.094 0.000 1.343 27 I HN -0.104 nan 8.210 nan 0.000 0.458 28 Q N 6.486 126.310 119.800 0.040 0.000 2.304 28 Q HA 0.283 4.623 4.340 0.000 0.000 0.260 28 Q C -1.010 175.001 176.000 0.019 0.000 0.965 28 Q CA 0.090 55.909 55.803 0.026 0.000 0.898 28 Q CB 1.317 30.057 28.738 0.003 0.000 1.196 28 Q HN 0.589 nan 8.270 nan 0.000 0.402 29 Y N -2.211 117.950 120.300 -0.231 0.000 2.655 29 Y HA 0.466 5.016 4.550 0.000 0.000 0.336 29 Y C -0.846 175.002 175.900 -0.085 0.000 1.154 29 Y CA -1.557 56.396 58.100 -0.245 0.000 1.055 29 Y CB 1.151 39.214 38.460 -0.662 0.000 1.295 29 Y HN 0.525 nan 8.280 nan 0.000 0.465 30 E N 1.490 121.665 120.200 -0.042 0.000 2.089 30 E HA 0.124 4.474 4.350 0.000 0.000 0.284 30 E C -1.266 175.343 176.600 0.015 0.000 1.023 30 E CA -0.512 55.848 56.400 -0.068 0.000 0.819 30 E CB 0.549 30.269 29.700 0.034 0.000 1.076 30 E HN 0.659 nan 8.360 nan 0.000 0.396 31 D N 3.821 124.135 120.400 -0.143 0.000 2.517 31 D HA 0.023 4.663 4.640 0.000 0.000 0.220 31 D C -0.953 175.468 176.300 0.201 0.000 1.158 31 D CA -0.283 53.774 54.000 0.095 0.000 0.992 31 D CB -0.217 40.602 40.800 0.032 0.000 1.058 31 D HN 0.421 nan 8.370 nan 0.000 0.516 32 H N 2.746 121.904 119.070 0.146 0.000 2.782 32 H HA 0.337 4.893 4.556 0.000 0.000 0.285 32 H C -0.417 174.994 175.328 0.139 0.000 1.093 32 H CA -0.284 55.837 56.048 0.121 0.000 1.410 32 H CB 0.177 30.003 29.762 0.106 0.000 1.439 32 H HN 0.118 nan 8.280 nan 0.000 0.469 33 R N 6.224 126.577 120.500 -0.245 0.000 2.246 33 R HA 0.285 4.625 4.340 0.000 0.000 0.332 33 R C -0.016 176.084 176.300 -0.334 0.000 0.974 33 R CA -0.782 55.206 56.100 -0.186 0.000 0.837 33 R CB 0.947 31.259 30.300 0.019 0.000 1.145 33 R HN 0.689 nan 8.270 nan 0.000 0.467 34 I N -1.129 119.253 120.570 -0.313 0.000 2.662 34 I HA 0.276 4.446 4.170 0.000 0.000 0.291 34 I C -0.054 176.090 176.117 0.045 0.000 1.046 34 I CA -0.589 60.620 61.300 -0.151 0.000 1.361 34 I CB 0.954 38.918 38.000 -0.060 0.000 1.429 34 I HN 0.427 nan 8.210 nan 0.000 0.558 35 E N 3.887 124.143 120.200 0.092 0.000 2.360 35 E HA 0.041 4.391 4.350 0.000 0.000 0.269 35 E C 0.265 176.977 176.600 0.187 0.000 1.022 35 E CA -0.157 56.312 56.400 0.115 0.000 0.887 35 E CB 1.136 30.893 29.700 0.094 0.000 0.990 35 E HN 0.652 nan 8.360 nan 0.000 0.426 36 Q N 1.695 121.576 119.800 0.135 0.000 2.248 36 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 36 Q C 1.845 177.945 176.000 0.167 0.000 0.984 36 Q CA 1.550 57.410 55.803 0.096 0.000 0.875 36 Q CB -0.076 28.601 28.738 -0.101 0.000 0.910 36 Q HN 0.641 nan 8.270 nan 0.000 0.433 37 A N 0.861 123.758 122.820 0.130 0.000 1.970 37 A HA -0.128 4.193 4.320 0.000 0.000 0.216 37 A C 1.350 179.022 177.584 0.146 0.000 1.170 37 A CA 1.138 53.245 52.037 0.117 0.000 0.645 37 A CB 0.060 19.104 19.000 0.074 0.000 0.816 37 A HN 0.171 nan 8.150 nan 0.000 0.447 38 D N -1.447 119.060 120.400 0.178 0.000 2.349 38 D HA -0.073 4.567 4.640 0.000 0.000 0.224 38 D C 1.383 177.830 176.300 0.245 0.000 1.029 38 D CA -0.066 54.038 54.000 0.174 0.000 0.879 38 D CB -0.289 40.607 40.800 0.160 0.000 0.906 38 D HN 0.767 nan 8.370 nan 0.000 0.528 39 W N 2.054 123.421 121.300 0.112 0.000 2.355 39 W HA -0.113 4.547 4.660 0.000 0.000 0.309 39 W C -1.253 175.320 176.519 0.089 0.000 1.206 39 W CA 0.738 58.164 57.345 0.135 0.000 1.284 39 W CB -0.955 28.677 29.460 0.287 0.000 1.145 39 W HN 0.003 nan 8.180 nan 0.000 0.502 40 P HA -0.251 nan 4.420 nan 0.000 0.217 40 P C 1.114 178.251 177.300 -0.271 0.000 1.158 40 P CA 2.712 65.656 63.100 -0.259 0.000 0.887 40 P CB -0.372 31.281 31.700 -0.078 0.000 0.792 41 E N -0.883 119.235 120.200 -0.137 0.000 2.051 41 E HA -0.152 4.198 4.350 0.000 0.000 0.192 41 E C 2.039 178.551 176.600 -0.146 0.000 0.991 41 E CA 1.037 57.375 56.400 -0.104 0.000 0.799 41 E CB -0.534 29.150 29.700 -0.026 0.000 0.748 41 E HN 0.271 nan 8.360 nan 0.000 0.449 42 I N 1.083 121.566 120.570 -0.145 0.000 2.252 42 I HA -0.241 3.929 4.170 0.000 0.000 0.245 42 I C 2.574 178.501 176.117 -0.316 0.000 1.102 42 I CA 0.867 62.104 61.300 -0.106 0.000 1.385 42 I CB -0.308 37.780 38.000 0.146 0.000 1.064 42 I HN 0.036 nan 8.210 nan 0.000 0.414 43 K N 1.510 121.391 120.400 -0.863 0.000 2.077 43 K HA -0.279 4.041 4.320 0.000 0.000 0.213 43 K C 2.266 178.643 176.600 -0.372 0.000 1.051 43 K CA 2.428 58.133 56.287 -0.971 0.000 0.929 43 K CB -0.154 31.593 32.500 -1.255 0.000 0.715 43 K HN 0.429 nan 8.250 nan 0.000 0.451 44 S N -0.442 115.085 115.700 -0.288 0.000 2.447 44 S HA -0.114 4.356 4.470 0.000 0.000 0.233 44 S C 1.826 176.355 174.600 -0.119 0.000 1.006 44 S CA 1.488 59.587 58.200 -0.168 0.000 0.957 44 S CB -0.623 62.493 63.200 -0.140 0.000 0.773 44 S HN 0.556 nan 8.310 nan 0.000 0.507 45 T N -0.282 114.210 114.554 -0.103 0.000 3.129 45 T HA 0.371 4.721 4.350 0.000 0.000 0.251 45 T C 0.491 175.170 174.700 -0.035 0.000 1.117 45 T CA -0.340 61.726 62.100 -0.057 0.000 1.034 45 T CB -0.541 68.309 68.868 -0.029 0.000 0.968 45 T HN 0.340 nan 8.240 nan 0.000 0.526 46 L N 1.735 122.937 121.223 -0.034 0.000 2.375 46 L HA 0.382 4.722 4.340 0.000 0.000 0.268 46 L C -0.848 175.989 176.870 -0.056 0.000 1.058 46 L CA -2.574 52.271 54.840 0.008 0.000 0.803 46 L CB 1.078 43.198 42.059 0.102 0.000 1.212 46 L HN -0.130 nan 8.230 nan 0.000 0.451 47 P HA -0.172 nan 4.420 nan 0.000 0.214 47 P C 0.651 177.674 177.300 -0.462 0.000 1.163 47 P CA 1.808 64.767 63.100 -0.235 0.000 0.883 47 P CB 0.158 31.767 31.700 -0.151 0.000 0.788 48 F N -1.847 118.015 119.950 -0.148 0.000 2.791 48 F HA 0.464 4.992 4.527 0.000 0.000 0.316 48 F C 1.356 177.165 175.800 0.015 0.000 1.134 48 F CA 0.013 57.970 58.000 -0.071 0.000 1.222 48 F CB 0.016 38.964 39.000 -0.087 0.000 1.034 48 F HN 0.000 nan 8.300 nan 0.000 0.516 49 G N 1.104 109.978 108.800 0.123 0.000 2.283 49 G HA2 -0.271 3.690 3.960 0.000 0.000 0.280 49 G HA3 -0.271 3.690 3.960 0.000 0.000 0.280 49 G C 0.114 175.217 174.900 0.338 0.000 1.029 49 G CA 0.215 45.400 45.100 0.142 0.000 0.840 49 G HN 0.140 nan 8.290 nan 0.000 0.505 50 K N -0.291 120.320 120.400 0.351 0.000 2.385 50 K HA 0.767 5.087 4.320 0.000 0.000 0.248 50 K C 0.510 177.292 176.600 0.303 0.000 0.955 50 K CA -0.857 55.650 56.287 0.367 0.000 0.816 50 K CB 2.267 34.937 32.500 0.283 0.000 1.250 50 K HN 0.545 nan 8.250 nan 0.000 0.434 51 I N -1.392 119.274 120.570 0.160 0.000 2.846 51 I HA 0.607 4.777 4.170 0.000 0.000 0.307 51 I C -2.410 173.856 176.117 0.248 0.000 1.053 51 I CA -2.542 58.822 61.300 0.107 0.000 1.050 51 I CB 2.111 39.995 38.000 -0.194 0.000 1.239 51 I HN 0.269 nan 8.210 nan 0.000 0.439 52 P HA 0.401 nan 4.420 nan 0.000 0.274 52 P C -0.883 176.506 177.300 0.148 0.000 1.246 52 P CA -0.174 63.036 63.100 0.184 0.000 0.795 52 P CB 1.344 33.040 31.700 -0.007 0.000 1.006 53 I N -1.685 118.979 120.570 0.156 0.000 2.785 53 I HA 0.677 4.847 4.170 0.000 0.000 0.302 53 I C -1.203 175.005 176.117 0.152 0.000 1.069 53 I CA -1.515 59.883 61.300 0.163 0.000 1.045 53 I CB 2.175 40.281 38.000 0.177 0.000 1.236 53 I HN 0.078 nan 8.210 nan 0.000 0.429 54 L N 3.365 124.677 121.223 0.148 0.000 2.404 54 L HA 0.509 4.849 4.340 0.000 0.000 0.272 54 L C -0.847 176.140 176.870 0.196 0.000 0.980 54 L CA 0.070 55.023 54.840 0.187 0.000 0.836 54 L CB 1.730 43.887 42.059 0.163 0.000 1.238 54 L HN 0.664 nan 8.230 nan 0.000 0.408 55 E N 4.149 124.473 120.200 0.207 0.000 2.167 55 E HA 0.430 4.780 4.350 0.000 0.000 0.284 55 E C -1.057 175.647 176.600 0.175 0.000 1.016 55 E CA -0.460 56.032 56.400 0.155 0.000 0.817 55 E CB 1.673 31.441 29.700 0.114 0.000 1.080 55 E HN 0.412 nan 8.360 nan 0.000 0.397 56 V N 4.430 124.416 119.914 0.121 0.000 2.284 56 V HA 0.084 4.204 4.120 0.000 0.000 0.274 56 V C -0.533 175.539 176.094 -0.036 0.000 1.023 56 V CA -0.767 61.554 62.300 0.034 0.000 0.808 56 V CB 0.776 32.677 31.823 0.130 0.000 1.035 56 V HN 0.772 nan 8.190 nan 0.000 0.445 57 D N 4.120 124.471 120.400 -0.080 0.000 2.705 57 D HA -0.175 4.465 4.640 0.000 0.000 0.240 57 D C 1.379 177.665 176.300 -0.022 0.000 1.137 57 D CA 1.544 55.508 54.000 -0.059 0.000 0.677 57 D CB -1.085 39.677 40.800 -0.063 0.000 1.049 57 D HN 1.300 nan 8.370 nan 0.000 0.427 58 G N -1.008 107.789 108.800 -0.005 0.000 2.180 58 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 58 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 58 G C 0.170 175.079 174.900 0.014 0.000 0.989 58 G CA 0.605 45.709 45.100 0.007 0.000 0.692 58 G HN 0.563 nan 8.290 nan 0.000 0.526 59 L N 1.658 122.892 121.223 0.018 0.000 2.282 59 L HA 0.718 5.058 4.340 0.000 0.000 0.288 59 L C 0.364 177.262 176.870 0.045 0.000 1.033 59 L CA -0.318 54.535 54.840 0.022 0.000 0.807 59 L CB 1.632 43.695 42.059 0.007 0.000 1.209 59 L HN 0.046 nan 8.230 nan 0.000 0.423 60 T N 6.488 121.074 114.554 0.054 0.000 2.771 60 T HA 0.534 4.884 4.350 0.000 0.000 0.291 60 T C -0.156 174.606 174.700 0.103 0.000 0.954 60 T CA -0.186 61.964 62.100 0.084 0.000 1.045 60 T CB 0.296 69.213 68.868 0.081 0.000 0.917 60 T HN 0.402 nan 8.240 nan 0.000 0.484 61 L N 4.916 126.207 121.223 0.114 0.000 2.346 61 L HA 0.637 4.977 4.340 0.000 0.000 0.274 61 L C 0.320 177.295 176.870 0.175 0.000 1.007 61 L CA -1.160 53.743 54.840 0.105 0.000 0.818 61 L CB 1.503 43.564 42.059 0.002 0.000 1.284 61 L HN 0.756 nan 8.230 nan 0.000 0.424 62 H N 1.723 120.807 119.070 0.024 0.000 2.906 62 H HA 0.485 5.041 4.556 0.000 0.000 0.337 62 H C -1.352 173.967 175.328 -0.016 0.000 1.257 62 H CA -0.849 55.220 56.048 0.036 0.000 1.192 62 H CB 1.762 31.582 29.762 0.096 0.000 1.912 62 H HN 0.510 nan 8.280 nan 0.000 0.573 63 Q N 0.597 120.324 119.800 -0.122 0.000 2.344 63 Q HA -0.141 4.199 4.340 0.000 0.000 0.320 63 Q C 1.202 177.110 176.000 -0.153 0.000 1.238 63 Q CA 0.817 56.508 55.803 -0.186 0.000 0.798 63 Q CB -1.213 27.301 28.738 -0.373 0.000 0.929 63 Q HN 1.020 nan 8.270 nan 0.000 0.314 64 S N 1.371 117.009 115.700 -0.103 0.000 2.380 64 S HA -0.204 4.266 4.470 0.000 0.000 0.229 64 S C 1.663 176.146 174.600 -0.195 0.000 1.043 64 S CA 1.759 59.874 58.200 -0.142 0.000 1.038 64 S CB -0.118 63.013 63.200 -0.115 0.000 0.872 64 S HN 0.621 nan 8.310 nan 0.000 0.456 65 L N 1.087 122.214 121.223 -0.160 0.000 2.240 65 L HA 0.134 4.474 4.340 0.000 0.000 0.211 65 L C 3.150 179.900 176.870 -0.199 0.000 1.106 65 L CA 0.798 55.539 54.840 -0.165 0.000 0.793 65 L CB -0.842 41.179 42.059 -0.062 0.000 0.927 65 L HN 0.468 nan 8.230 nan 0.000 0.446 66 A N 0.766 123.477 122.820 -0.181 0.000 1.873 66 A HA -0.146 4.174 4.320 0.000 0.000 0.215 66 A C 2.220 179.692 177.584 -0.188 0.000 1.186 66 A CA 1.355 53.286 52.037 -0.175 0.000 0.616 66 A CB -0.536 18.340 19.000 -0.208 0.000 0.823 66 A HN 0.302 nan 8.150 nan 0.000 0.442 67 I N -0.198 120.246 120.570 -0.211 0.000 2.179 67 I HA -0.280 3.890 4.170 0.000 0.000 0.242 67 I C 2.993 178.927 176.117 -0.306 0.000 1.088 67 I CA 1.075 62.261 61.300 -0.190 0.000 1.357 67 I CB -0.378 37.508 38.000 -0.189 0.000 1.051 67 I HN 0.355 nan 8.210 nan 0.000 0.409 68 A N 0.734 123.265 122.820 -0.481 0.000 1.908 68 A HA -0.268 4.052 4.320 0.000 0.000 0.218 68 A C 2.437 179.403 177.584 -1.029 0.000 1.181 68 A CA 1.973 53.529 52.037 -0.801 0.000 0.627 68 A CB -0.687 17.733 19.000 -0.967 0.000 0.818 68 A HN 0.371 nan 8.150 nan 0.000 0.445 69 R N -2.071 117.930 120.500 -0.831 0.000 2.075 69 R HA -0.180 4.161 4.340 0.000 0.000 0.232 69 R C 2.100 178.205 176.300 -0.325 0.000 1.126 69 R CA 1.843 57.602 56.100 -0.569 0.000 0.963 69 R CB -0.506 29.672 30.300 -0.203 0.000 0.858 69 R HN 0.623 nan 8.270 nan 0.000 0.435 70 Y N 1.029 121.134 120.300 -0.325 0.000 2.181 70 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 70 Y C 1.726 177.496 175.900 -0.217 0.000 1.146 70 Y CA 1.673 59.646 58.100 -0.212 0.000 1.164 70 Y CB -0.217 38.148 38.460 -0.157 0.000 0.982 70 Y HN 0.039 nan 8.280 nan 0.000 0.515 71 L N -0.306 120.675 121.223 -0.404 0.000 2.201 71 L HA -0.147 4.193 4.340 0.000 0.000 0.212 71 L C 2.341 178.962 176.870 -0.415 0.000 1.105 71 L CA 1.749 56.313 54.840 -0.459 0.000 0.775 71 L CB -0.783 40.997 42.059 -0.465 0.000 0.913 71 L HN 0.398 nan 8.230 nan 0.000 0.440 72 T N -3.801 110.479 114.554 -0.456 0.000 3.065 72 T HA -0.035 4.316 4.350 0.000 0.000 0.252 72 T C 0.926 175.485 174.700 -0.235 0.000 1.099 72 T CA -0.237 61.650 62.100 -0.356 0.000 1.063 72 T CB -0.010 68.558 68.868 -0.501 0.000 0.948 72 T HN 0.050 nan 8.240 nan 0.000 0.506 73 K N 2.017 122.265 120.400 -0.254 0.000 2.484 73 K HA 0.002 4.322 4.320 0.000 0.000 0.280 73 K C -0.068 176.447 176.600 -0.142 0.000 1.013 73 K CA 0.211 56.399 56.287 -0.164 0.000 1.029 73 K CB 0.019 32.422 32.500 -0.161 0.000 0.902 73 K HN 0.175 nan 8.250 nan 0.000 0.481 74 N N 1.048 119.697 118.700 -0.085 0.000 2.829 74 N HA -0.164 4.576 4.740 0.000 0.000 0.250 74 N C -0.642 174.837 175.510 -0.052 0.000 1.090 74 N CA 1.585 54.598 53.050 -0.062 0.000 0.781 74 N CB -1.612 36.836 38.487 -0.066 0.000 1.124 74 N HN 0.859 nan 8.380 nan 0.000 0.559 75 T N -3.537 110.985 114.554 -0.053 0.000 2.910 75 T HA 0.516 4.866 4.350 0.000 0.000 0.287 75 T C 0.883 175.575 174.700 -0.014 0.000 1.050 75 T CA -0.047 62.039 62.100 -0.024 0.000 1.011 75 T CB 1.784 70.639 68.868 -0.021 0.000 1.195 75 T HN 0.028 nan 8.240 nan 0.000 0.540 76 D N -0.071 120.341 120.400 0.020 0.000 2.371 76 D HA 0.009 4.649 4.640 0.000 0.000 0.221 76 D C 1.585 177.839 176.300 -0.076 0.000 0.986 76 D CA 0.409 54.408 54.000 -0.002 0.000 0.899 76 D CB -0.443 40.378 40.800 0.035 0.000 0.902 76 D HN 0.458 nan 8.370 nan 0.000 0.530 77 L N -0.178 120.984 121.223 -0.100 0.000 2.478 77 L HA 0.222 4.562 4.340 0.000 0.000 0.223 77 L C 1.306 178.159 176.870 -0.027 0.000 1.140 77 L CA -0.078 54.638 54.840 -0.207 0.000 0.842 77 L CB -0.283 41.610 42.059 -0.276 0.000 0.953 77 L HN 0.129 nan 8.230 nan 0.000 0.452 78 A N 0.073 122.892 122.820 -0.002 0.000 2.322 78 A HA 0.524 4.844 4.320 0.000 0.000 0.269 78 A C 0.707 178.295 177.584 0.006 0.000 1.094 78 A CA 0.054 52.127 52.037 0.060 0.000 0.807 78 A CB 0.189 19.199 19.000 0.017 0.000 1.047 78 A HN 0.206 nan 8.150 nan 0.000 0.487 79 G N 0.342 109.152 108.800 0.017 0.000 2.562 79 G HA2 0.164 4.124 3.960 0.000 0.000 0.233 79 G HA3 0.164 4.124 3.960 0.000 0.000 0.233 79 G C 0.397 175.295 174.900 -0.005 0.000 1.266 79 G CA -0.290 44.806 45.100 -0.006 0.000 0.852 79 G HN 0.730 nan 8.290 nan 0.000 0.581 80 N N -0.639 118.059 118.700 -0.004 0.000 2.494 80 N HA 0.004 4.744 4.740 0.000 0.000 0.182 80 N C 1.195 176.706 175.510 0.003 0.000 1.076 80 N CA 1.213 54.262 53.050 -0.002 0.000 0.908 80 N CB 0.185 38.672 38.487 -0.001 0.000 0.967 80 N HN 0.747 nan 8.380 nan 0.000 0.449 81 T N -3.509 111.049 114.554 0.007 0.000 2.812 81 T HA 0.415 4.765 4.350 0.000 0.000 0.294 81 T C 0.656 175.351 174.700 -0.007 0.000 1.159 81 T CA -0.664 61.437 62.100 0.003 0.000 1.008 81 T CB 1.723 70.597 68.868 0.010 0.000 1.289 81 T HN -0.333 nan 8.240 nan 0.000 0.514 82 E N -0.117 120.074 120.200 -0.015 0.000 2.150 82 E HA -0.005 4.345 4.350 0.000 0.000 0.193 82 E C 1.808 178.373 176.600 -0.059 0.000 0.985 82 E CA 1.086 57.469 56.400 -0.029 0.000 0.814 82 E CB -0.306 29.378 29.700 -0.026 0.000 0.752 82 E HN 0.615 nan 8.360 nan 0.000 0.466 83 M N 0.658 120.221 119.600 -0.062 0.000 2.132 83 M HA -0.108 4.373 4.480 0.000 0.000 0.263 83 M C 1.576 177.766 176.300 -0.182 0.000 1.065 83 M CA 1.674 56.893 55.300 -0.135 0.000 1.122 83 M CB -0.005 32.555 32.600 -0.066 0.000 1.365 83 M HN 0.005 nan 8.290 nan 0.000 0.411 84 E N -0.559 119.636 120.200 -0.008 0.000 2.110 84 E HA -0.248 4.103 4.350 0.000 0.000 0.193 84 E C 2.039 178.644 176.600 0.009 0.000 0.988 84 E CA 1.481 57.930 56.400 0.081 0.000 0.804 84 E CB -0.171 29.572 29.700 0.072 0.000 0.745 84 E HN 0.683 nan 8.360 nan 0.000 0.458 85 Q N -0.087 119.697 119.800 -0.026 0.000 2.124 85 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 85 Q C 2.409 178.376 176.000 -0.055 0.000 0.977 85 Q CA 1.202 56.994 55.803 -0.018 0.000 0.850 85 Q CB -0.298 28.442 28.738 0.003 0.000 0.901 85 Q HN 0.320 nan 8.270 nan 0.000 0.429 86 C N 0.562 119.787 119.300 -0.124 0.000 2.429 86 C HA -0.158 4.302 4.460 0.000 0.000 0.277 86 C C 2.499 177.394 174.990 -0.158 0.000 1.262 86 C CA 0.748 59.665 59.018 -0.169 0.000 1.733 86 C CB -0.894 26.693 27.740 -0.255 0.000 2.010 86 C HN 0.536 nan 8.230 nan 0.000 0.483 87 H N -0.175 118.872 119.070 -0.039 0.000 2.387 87 H HA -0.055 4.501 4.556 0.000 0.000 0.299 87 H C 2.384 177.644 175.328 -0.114 0.000 1.090 87 H CA 1.898 57.918 56.048 -0.048 0.000 1.332 87 H CB -0.843 28.921 29.762 0.003 0.000 1.386 87 H HN 0.405 nan 8.280 nan 0.000 0.516 88 V N 1.557 121.451 119.914 -0.033 0.000 2.255 88 V HA -0.242 3.878 4.120 0.000 0.000 0.247 88 V C 2.114 178.023 176.094 -0.309 0.000 1.051 88 V CA 2.124 64.287 62.300 -0.229 0.000 1.018 88 V CB -0.373 31.281 31.823 -0.282 0.000 0.641 88 V HN 0.333 nan 8.190 nan 0.000 0.445 89 D N 0.245 120.534 120.400 -0.184 0.000 2.123 89 D HA -0.156 4.484 4.640 0.000 0.000 0.196 89 D C 2.184 178.408 176.300 -0.128 0.000 0.992 89 D CA 1.719 55.636 54.000 -0.139 0.000 0.833 89 D CB -0.371 40.406 40.800 -0.037 0.000 0.954 89 D HN 0.459 nan 8.370 nan 0.000 0.455 90 A N 0.962 123.725 122.820 -0.096 0.000 1.873 90 A HA -0.140 4.180 4.320 0.000 0.000 0.215 90 A C 2.209 179.728 177.584 -0.109 0.000 1.186 90 A CA 0.830 52.823 52.037 -0.073 0.000 0.616 90 A CB -0.457 18.525 19.000 -0.030 0.000 0.823 90 A HN 0.110 nan 8.150 nan 0.000 0.442 91 I N -0.021 120.454 120.570 -0.159 0.000 2.226 91 I HA -0.172 3.998 4.170 0.000 0.000 0.245 91 I C 2.547 178.595 176.117 -0.115 0.000 1.100 91 I CA 1.132 62.317 61.300 -0.192 0.000 1.374 91 I CB -1.326 36.528 38.000 -0.243 0.000 1.057 91 I HN 0.131 nan 8.210 nan 0.000 0.413 92 V N 1.201 121.003 119.914 -0.186 0.000 2.287 92 V HA -0.291 3.829 4.120 0.000 0.000 0.248 92 V C 2.209 178.304 176.094 0.002 0.000 1.053 92 V CA 2.041 64.248 62.300 -0.154 0.000 1.027 92 V CB -0.673 30.823 31.823 -0.545 0.000 0.646 92 V HN 0.325 nan 8.190 nan 0.000 0.447 93 D N -0.363 120.015 120.400 -0.036 0.000 2.144 93 D HA -0.123 4.517 4.640 0.000 0.000 0.199 93 D C 2.291 178.624 176.300 0.055 0.000 0.984 93 D CA 1.690 55.701 54.000 0.018 0.000 0.834 93 D CB -0.391 40.405 40.800 -0.007 0.000 0.955 93 D HN 0.400 nan 8.370 nan 0.000 0.465 94 T N 0.943 115.512 114.554 0.025 0.000 2.708 94 T HA -0.080 4.270 4.350 0.000 0.000 0.266 94 T C 2.202 176.962 174.700 0.100 0.000 1.037 94 T CA 0.649 62.770 62.100 0.036 0.000 1.146 94 T CB -0.244 68.600 68.868 -0.039 0.000 0.865 94 T HN 0.126 nan 8.240 nan 0.000 0.435 95 L N 0.519 121.812 121.223 0.118 0.000 2.093 95 L HA -0.069 4.271 4.340 0.000 0.000 0.208 95 L C 2.504 179.506 176.870 0.219 0.000 1.085 95 L CA 1.251 56.182 54.840 0.151 0.000 0.755 95 L CB -0.453 41.710 42.059 0.173 0.000 0.904 95 L HN 0.201 nan 8.230 nan 0.000 0.435 96 D N -0.051 120.524 120.400 0.291 0.000 2.097 96 D HA -0.197 4.443 4.640 0.000 0.000 0.197 96 D C 1.753 178.163 176.300 0.184 0.000 0.984 96 D CA 1.066 55.237 54.000 0.284 0.000 0.826 96 D CB 0.100 41.054 40.800 0.257 0.000 0.973 96 D HN 0.155 nan 8.370 nan 0.000 0.460 97 D N -0.628 119.862 120.400 0.150 0.000 2.158 97 D HA -0.187 4.453 4.640 0.000 0.000 0.197 97 D C 1.724 178.084 176.300 0.100 0.000 0.995 97 D CA 0.556 54.616 54.000 0.100 0.000 0.846 97 D CB -0.373 40.478 40.800 0.085 0.000 0.941 97 D HN 0.272 nan 8.370 nan 0.000 0.456 98 F N 0.820 120.786 119.950 0.027 0.000 2.039 98 F HA -0.055 4.472 4.527 0.000 0.000 0.294 98 F C 1.472 177.270 175.800 -0.003 0.000 1.130 98 F CA 0.857 58.865 58.000 0.014 0.000 1.189 98 F CB -0.199 38.812 39.000 0.020 0.000 0.983 98 F HN -0.144 nan 8.300 nan 0.000 0.471 122 Y N 1.644 122.025 120.300 0.136 0.000 2.397 122 Y HA 0.207 4.757 4.550 0.000 0.000 0.292 122 Y C 2.099 178.179 175.900 0.301 0.000 1.115 122 Y CA 0.931 59.136 58.100 0.176 0.000 1.208 122 Y CB 0.161 38.678 38.460 0.095 0.000 1.046 122 Y HN 0.249 nan 8.280 nan 0.000 0.552 123 N N -1.382 117.582 118.700 0.439 0.000 2.445 123 N HA 0.131 4.871 4.740 0.000 0.000 0.204 123 N C 1.713 177.570 175.510 0.578 0.000 1.098 123 N CA 0.553 53.895 53.050 0.487 0.000 0.859 123 N CB -0.008 38.690 38.487 0.353 0.000 1.249 123 N HN 0.128 nan 8.380 nan 0.000 0.462 124 A N 2.148 125.318 122.820 0.583 0.000 1.865 124 A HA -0.029 4.291 4.320 0.000 0.000 0.217 124 A C -0.360 177.259 177.584 0.058 0.000 1.191 124 A CA 1.586 53.794 52.037 0.284 0.000 0.623 124 A CB -1.472 17.722 19.000 0.323 0.000 0.826 124 A HN 0.118 nan 8.150 nan 0.000 0.444 125 P HA -0.133 nan 4.420 nan 0.000 0.218 125 P C 0.717 177.968 177.300 -0.081 0.000 1.148 125 P CA 1.592 64.679 63.100 -0.022 0.000 0.822 125 P CB -0.206 31.450 31.700 -0.073 0.000 0.784 126 H N -1.605 117.506 119.070 0.069 0.000 2.357 126 H HA -0.064 4.492 4.556 0.000 0.000 0.301 126 H C 1.821 177.145 175.328 -0.008 0.000 1.082 126 H CA 0.852 56.930 56.048 0.050 0.000 1.342 126 H CB -0.800 29.013 29.762 0.085 0.000 1.389 126 H HN -0.008 nan 8.280 nan 0.000 0.511 127 L N -0.011 121.258 121.223 0.077 0.000 2.017 127 L HA -0.184 4.156 4.340 0.000 0.000 0.208 127 L C 1.794 178.570 176.870 -0.157 0.000 1.073 127 L CA 1.593 56.393 54.840 -0.066 0.000 0.745 127 L CB -0.441 41.474 42.059 -0.240 0.000 0.894 127 L HN 0.235 nan 8.230 nan 0.000 0.432 128 M N -1.008 118.471 119.600 -0.202 0.000 2.080 128 M HA -0.220 4.260 4.480 0.000 0.000 0.260 128 M C 2.355 178.360 176.300 -0.492 0.000 1.068 128 M CA 1.802 56.873 55.300 -0.383 0.000 1.109 128 M CB -1.453 30.889 32.600 -0.431 0.000 1.342 128 M HN 0.412 nan 8.290 nan 0.000 0.405 129 Q N 0.899 120.545 119.800 -0.258 0.000 2.046 129 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 129 Q C 1.485 177.452 176.000 -0.055 0.000 0.975 129 Q CA 1.838 57.594 55.803 -0.078 0.000 0.836 129 Q CB -0.241 28.524 28.738 0.046 0.000 0.896 129 Q HN 0.405 nan 8.270 nan 0.000 0.428 130 D N -0.162 120.214 120.400 -0.040 0.000 2.092 130 D HA -0.158 4.482 4.640 0.000 0.000 0.193 130 D C 1.918 178.190 176.300 -0.047 0.000 0.994 130 D CA 1.222 55.211 54.000 -0.019 0.000 0.828 130 D CB -0.283 40.511 40.800 -0.009 0.000 0.963 130 D HN 0.287 nan 8.370 nan 0.000 0.450 131 L N 0.686 121.822 121.223 -0.146 0.000 2.046 131 L HA -0.181 4.159 4.340 0.000 0.000 0.208 131 L C 2.226 178.999 176.870 -0.162 0.000 1.077 131 L CA 1.151 55.864 54.840 -0.210 0.000 0.747 131 L CB -0.309 41.497 42.059 -0.423 0.000 0.896 131 L HN 0.017 nan 8.230 nan 0.000 0.432 132 D N -0.510 119.777 120.400 -0.189 0.000 2.117 132 D HA -0.160 4.480 4.640 0.000 0.000 0.197 132 D C 1.974 178.246 176.300 -0.045 0.000 0.987 132 D CA 1.727 55.659 54.000 -0.113 0.000 0.829 132 D CB 0.172 40.955 40.800 -0.029 0.000 0.961 132 D HN 0.199 nan 8.370 nan 0.000 0.460 133 T N -0.620 113.923 114.554 -0.018 0.000 2.777 133 T HA -0.166 4.184 4.350 0.000 0.000 0.266 133 T C 1.730 176.420 174.700 -0.018 0.000 1.040 133 T CA 1.151 63.247 62.100 -0.008 0.000 1.141 133 T CB -0.586 68.289 68.868 0.012 0.000 0.868 133 T HN 0.296 nan 8.240 nan 0.000 0.444 134 Y N 1.454 121.689 120.300 -0.107 0.000 2.181 134 Y HA -0.093 4.458 4.550 0.000 0.000 0.288 134 Y C 2.100 177.922 175.900 -0.129 0.000 1.146 134 Y CA 0.910 58.941 58.100 -0.116 0.000 1.164 134 Y CB -0.389 37.993 38.460 -0.130 0.000 0.982 134 Y HN 0.083 nan 8.280 nan 0.000 0.515 135 L N 0.531 121.725 121.223 -0.049 0.000 2.093 135 L HA 0.116 4.456 4.340 0.000 0.000 0.208 135 L C 1.960 178.712 176.870 -0.197 0.000 1.085 135 L CA 1.573 56.329 54.840 -0.140 0.000 0.755 135 L CB -1.361 40.637 42.059 -0.102 0.000 0.904 135 L HN 0.540 nan 8.230 nan 0.000 0.435 136 G N -0.425 108.285 108.800 -0.149 0.000 2.684 136 G HA2 -0.444 3.516 3.960 0.000 0.000 0.342 136 G HA3 -0.444 3.516 3.960 0.000 0.000 0.342 136 G C 0.988 175.816 174.900 -0.121 0.000 1.316 136 G CA 0.432 45.456 45.100 -0.126 0.000 0.994 136 G HN 0.798 nan 8.290 nan 0.000 0.541 137 G N 0.261 108.989 108.800 -0.119 0.000 3.061 137 G HA2 0.340 4.300 3.960 0.000 0.000 0.208 137 G HA3 0.340 4.300 3.960 0.000 0.000 0.208 137 G C 0.900 175.730 174.900 -0.115 0.000 1.175 137 G CA 0.723 45.761 45.100 -0.104 0.000 0.812 137 G HN 0.730 nan 8.290 nan 0.000 0.523 138 R N -0.325 120.092 120.500 -0.139 0.000 2.679 138 R HA 0.268 4.608 4.340 0.000 0.000 0.269 138 R C 1.082 177.288 176.300 -0.157 0.000 1.076 138 R CA -0.088 55.934 56.100 -0.130 0.000 1.160 138 R CB 0.994 31.212 30.300 -0.137 0.000 1.054 138 R HN 0.281 nan 8.270 nan 0.000 0.507 139 E N 0.821 120.913 120.200 -0.179 0.000 2.075 139 E HA -0.015 4.335 4.350 0.000 0.000 0.190 139 E C -0.403 175.848 176.600 -0.581 0.000 0.969 139 E CA 0.528 56.683 56.400 -0.408 0.000 0.815 139 E CB 0.309 29.753 29.700 -0.427 0.000 0.776 139 E HN 0.420 nan 8.360 nan 0.000 0.457 140 W N -0.565 120.725 121.300 -0.016 0.000 2.850 140 W HA 0.376 5.036 4.660 0.000 0.000 0.349 140 W C 0.807 177.315 176.519 -0.018 0.000 1.133 140 W CA -0.856 56.486 57.345 -0.006 0.000 1.117 140 W CB 0.662 30.119 29.460 -0.005 0.000 1.442 140 W HN -0.129 nan 8.180 nan 0.000 0.575 141 L N 1.026 122.405 121.223 0.261 0.000 2.046 141 L HA -0.051 4.290 4.340 0.000 0.000 0.208 141 L C 0.204 177.197 176.870 0.204 0.000 1.077 141 L CA 1.359 56.319 54.840 0.200 0.000 0.747 141 L CB -0.406 41.721 42.059 0.114 0.000 0.896 141 L HN 0.248 nan 8.230 nan 0.000 0.432 142 I N -1.212 119.438 120.570 0.135 0.000 2.498 142 I HA 0.562 4.732 4.170 0.000 0.000 0.290 142 I C 0.616 176.774 176.117 0.068 0.000 1.032 142 I CA -0.238 61.112 61.300 0.082 0.000 1.073 142 I CB 1.423 39.453 38.000 0.050 0.000 1.251 142 I HN 0.140 nan 8.210 nan 0.000 0.426 143 G N 4.954 113.782 108.800 0.048 0.000 2.601 143 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 143 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 143 G C 0.247 175.203 174.900 0.092 0.000 1.289 143 G CA 0.461 45.590 45.100 0.048 0.000 0.920 143 G HN 1.021 nan 8.290 nan 0.000 0.571 144 N N 0.002 118.756 118.700 0.090 0.000 2.214 144 N HA 0.352 5.092 4.740 0.000 0.000 0.214 144 N C 0.450 176.088 175.510 0.215 0.000 1.132 144 N CA 1.022 54.167 53.050 0.157 0.000 0.856 144 N CB 0.285 38.831 38.487 0.097 0.000 1.020 144 N HN 1.555 nan 8.380 nan 0.000 0.509 145 S N -1.928 113.797 115.700 0.041 0.000 2.638 145 S HA 0.449 4.919 4.470 0.000 0.000 0.274 145 S C -0.751 173.366 174.600 -0.804 0.000 1.157 145 S CA -0.874 57.139 58.200 -0.310 0.000 0.826 145 S CB 1.511 64.602 63.200 -0.183 0.000 1.139 145 S HN -0.050 nan 8.310 nan 0.000 0.474 146 V N 2.504 121.572 119.914 -1.410 0.000 2.763 146 V HA 0.529 4.649 4.120 0.000 0.000 0.306 146 V C 0.344 176.009 176.094 -0.714 0.000 1.059 146 V CA 1.260 62.749 62.300 -1.352 0.000 1.138 146 V CB 0.599 31.535 31.823 -1.478 0.000 0.940 146 V HN 1.338 nan 8.190 nan 0.000 0.489 147 T N 4.290 118.509 114.554 -0.557 0.000 2.887 147 T HA 0.380 4.730 4.350 0.000 0.000 0.292 147 T C 0.709 175.085 174.700 -0.540 0.000 1.087 147 T CA -0.215 61.620 62.100 -0.442 0.000 1.009 147 T CB 1.378 70.072 68.868 -0.289 0.000 1.203 147 T HN 0.894 nan 8.240 nan 0.000 0.518 148 W N 0.384 121.353 121.300 -0.552 0.000 2.721 148 W HA 0.182 4.842 4.660 0.000 0.000 0.245 148 W C 1.339 177.780 176.519 -0.129 0.000 1.276 148 W CA 0.477 57.543 57.345 -0.466 0.000 1.342 148 W CB -1.585 27.690 29.460 -0.308 0.000 1.135 148 W HN 0.800 nan 8.180 nan 0.000 0.654 149 A N 1.612 124.108 122.820 -0.540 0.000 1.929 149 A HA -0.181 4.139 4.320 0.000 0.000 0.216 149 A C 1.859 179.464 177.584 0.035 0.000 1.176 149 A CA 1.749 53.575 52.037 -0.351 0.000 0.628 149 A CB -0.744 18.033 19.000 -0.372 0.000 0.816 149 A HN 0.161 nan 8.150 nan 0.000 0.444 150 D N -0.648 119.796 120.400 0.074 0.000 2.144 150 D HA -0.106 4.534 4.640 0.000 0.000 0.200 150 D C 1.585 178.187 176.300 0.504 0.000 0.978 150 D CA 0.949 55.147 54.000 0.329 0.000 0.833 150 D CB -0.318 40.698 40.800 0.360 0.000 0.961 150 D HN 0.376 nan 8.370 nan 0.000 0.470 151 F N 0.587 120.662 119.950 0.208 0.000 2.102 151 F HA -0.182 4.346 4.527 0.000 0.000 0.298 151 F C 2.381 178.273 175.800 0.152 0.000 1.105 151 F CA 0.377 58.519 58.000 0.238 0.000 1.239 151 F CB -1.270 37.881 39.000 0.251 0.000 0.991 151 F HN 0.001 nan 8.300 nan 0.000 0.474 152 Y N -0.367 120.067 120.300 0.223 0.000 2.242 152 Y HA -0.252 4.298 4.550 0.000 0.000 0.291 152 Y C 2.517 178.465 175.900 0.078 0.000 1.137 152 Y CA 1.363 59.512 58.100 0.082 0.000 1.181 152 Y CB -0.787 37.694 38.460 0.034 0.000 0.989 152 Y HN 0.270 nan 8.280 nan 0.000 0.527 153 W N 1.132 122.462 121.300 0.050 0.000 2.335 153 W HA -0.231 4.429 4.660 0.000 0.000 0.311 153 W C 1.997 178.497 176.519 -0.031 0.000 1.213 153 W CA 2.067 59.395 57.345 -0.027 0.000 1.274 153 W CB -0.417 29.057 29.460 0.023 0.000 1.148 153 W HN 0.125 nan 8.180 nan 0.000 0.498 154 E N 1.155 121.182 120.200 -0.288 0.000 2.077 154 E HA -0.229 4.121 4.350 0.000 0.000 0.193 154 E C 2.184 178.579 176.600 -0.341 0.000 0.989 154 E CA 1.872 58.057 56.400 -0.357 0.000 0.800 154 E CB -0.690 29.055 29.700 0.074 0.000 0.746 154 E HN 0.442 nan 8.360 nan 0.000 0.452 155 I N 0.190 120.579 120.570 -0.301 0.000 2.142 155 I HA -0.343 3.827 4.170 0.000 0.000 0.240 155 I C 2.753 178.648 176.117 -0.370 0.000 1.078 155 I CA 1.024 62.115 61.300 -0.349 0.000 1.343 155 I CB -0.300 37.433 38.000 -0.446 0.000 1.046 155 I HN 0.200 nan 8.210 nan 0.000 0.405 156 C N 0.468 119.468 119.300 -0.500 0.000 2.429 156 C HA -0.139 4.322 4.460 0.000 0.000 0.277 156 C C 3.297 178.054 174.990 -0.389 0.000 1.262 156 C CA 1.336 60.093 59.018 -0.435 0.000 1.733 156 C CB -1.168 26.292 27.740 -0.466 0.000 2.010 156 C HN 0.653 nan 8.230 nan 0.000 0.483 157 S N 0.472 115.786 115.700 -0.643 0.000 2.399 157 S HA -0.177 4.293 4.470 0.000 0.000 0.231 157 S C 1.539 175.924 174.600 -0.358 0.000 1.022 157 S CA 2.094 59.884 58.200 -0.684 0.000 0.983 157 S CB -1.031 61.321 63.200 -1.414 0.000 0.803 157 S HN 0.622 nan 8.310 nan 0.000 0.480 158 T N 2.301 116.677 114.554 -0.298 0.000 2.684 158 T HA -0.103 4.247 4.350 0.000 0.000 0.267 158 T C 1.984 176.638 174.700 -0.076 0.000 1.036 158 T CA 2.094 64.103 62.100 -0.151 0.000 1.148 158 T CB -1.006 67.799 68.868 -0.106 0.000 0.863 158 T HN 0.585 nan 8.240 nan 0.000 0.436 159 T N 2.282 116.804 114.554 -0.053 0.000 2.737 159 T HA 0.089 4.439 4.350 0.000 0.000 0.265 159 T C 2.031 176.841 174.700 0.183 0.000 1.038 159 T CA 0.788 62.932 62.100 0.073 0.000 1.144 159 T CB -0.468 68.454 68.868 0.090 0.000 0.866 159 T HN 0.236 nan 8.240 nan 0.000 0.434 160 L N 0.601 121.879 121.223 0.091 0.000 2.081 160 L HA -0.100 4.240 4.340 0.000 0.000 0.212 160 L C 2.448 179.403 176.870 0.140 0.000 1.080 160 L CA 1.165 56.090 54.840 0.141 0.000 0.754 160 L CB -0.689 41.382 42.059 0.019 0.000 0.893 160 L HN 0.257 nan 8.230 nan 0.000 0.433 161 L N -1.057 120.188 121.223 0.036 0.000 2.191 161 L HA -0.187 4.153 4.340 0.000 0.000 0.212 161 L C 2.471 179.347 176.870 0.010 0.000 1.103 161 L CA 0.624 55.474 54.840 0.016 0.000 0.769 161 L CB -0.397 41.644 42.059 -0.029 0.000 0.908 161 L HN 0.069 nan 8.230 nan 0.000 0.438 162 V N -0.730 119.177 119.914 -0.012 0.000 2.343 162 V HA -0.279 3.841 4.120 0.000 0.000 0.247 162 V C 2.052 178.012 176.094 -0.223 0.000 1.051 162 V CA 1.934 64.139 62.300 -0.158 0.000 1.036 162 V CB -0.520 31.138 31.823 -0.275 0.000 0.654 162 V HN 0.280 nan 8.190 nan 0.000 0.451 163 F N -0.177 119.775 119.950 0.003 0.000 2.512 163 F HA 0.175 4.702 4.527 0.000 0.000 0.296 163 F C 1.435 177.246 175.800 0.018 0.000 1.110 163 F CA 0.804 58.812 58.000 0.014 0.000 1.446 163 F CB 0.266 39.284 39.000 0.029 0.000 1.092 163 F HN 0.005 nan 8.300 nan 0.000 0.554 164 K N 0.492 121.003 120.400 0.184 0.000 2.814 164 K HA 0.246 4.566 4.320 0.000 0.000 0.205 164 K C -2.494 174.146 176.600 0.067 0.000 1.093 164 K CA -1.550 54.807 56.287 0.116 0.000 1.035 164 K CB 1.112 33.689 32.500 0.129 0.000 1.220 164 K HN -0.193 nan 8.250 nan 0.000 0.576 165 P HA -0.152 nan 4.420 nan 0.000 0.223 165 P C 0.238 177.553 177.300 0.025 0.000 1.144 165 P CA 1.072 64.183 63.100 0.018 0.000 0.783 165 P CB 0.160 31.861 31.700 0.002 0.000 0.771 166 D N -1.400 119.020 120.400 0.033 0.000 2.340 166 D HA -0.023 4.617 4.640 0.000 0.000 0.217 166 D C 1.604 177.938 176.300 0.057 0.000 1.081 166 D CA -0.231 53.789 54.000 0.034 0.000 0.842 166 D CB -0.953 39.860 40.800 0.022 0.000 0.934 166 D HN 0.016 nan 8.370 nan 0.000 0.511 167 L N 0.153 121.417 121.223 0.068 0.000 2.034 167 L HA -0.150 4.191 4.340 0.000 0.000 0.217 167 L C 1.614 178.578 176.870 0.157 0.000 1.077 167 L CA 1.823 56.718 54.840 0.092 0.000 0.769 167 L CB -0.190 41.911 42.059 0.069 0.000 0.890 167 L HN 0.167 nan 8.230 nan 0.000 0.435 168 L N -1.183 120.128 121.223 0.147 0.000 2.769 168 L HA 0.124 4.464 4.340 0.000 0.000 0.240 168 L C 1.249 178.199 176.870 0.132 0.000 1.163 168 L CA -0.314 54.651 54.840 0.208 0.000 0.962 168 L CB -0.343 41.828 42.059 0.186 0.000 1.258 168 L HN 0.116 nan 8.230 nan 0.000 0.513 169 D N 0.968 121.412 120.400 0.072 0.000 2.221 169 D HA -0.153 4.487 4.640 0.000 0.000 0.204 169 D C 1.236 177.512 176.300 -0.040 0.000 0.982 169 D CA 1.249 55.258 54.000 0.015 0.000 0.857 169 D CB 0.065 40.867 40.800 0.004 0.000 0.934 169 D HN 0.271 nan 8.370 nan 0.000 0.475 170 N N -0.065 118.561 118.700 -0.123 0.000 2.204 170 N HA -0.007 4.733 4.740 0.000 0.000 0.219 170 N C -0.318 174.898 175.510 -0.490 0.000 1.151 170 N CA 0.022 52.895 53.050 -0.295 0.000 0.867 170 N CB 0.501 38.777 38.487 -0.353 0.000 1.043 170 N HN 0.298 nan 8.380 nan 0.000 0.516 171 H N 0.106 119.182 119.070 0.011 0.000 2.386 171 H HA 0.217 4.773 4.556 0.000 0.000 0.232 171 H C -1.550 173.790 175.328 0.019 0.000 1.416 171 H CA -1.287 54.766 56.048 0.009 0.000 1.285 171 H CB 1.332 31.105 29.762 0.018 0.000 1.625 171 H HN 0.040 nan 8.280 nan 0.000 0.521 172 P HA -0.181 nan 4.420 nan 0.000 0.217 172 P C 1.568 178.898 177.300 0.051 0.000 1.148 172 P CA 1.057 64.188 63.100 0.051 0.000 0.828 172 P CB 0.426 32.134 31.700 0.013 0.000 0.783 173 R N -0.541 119.982 120.500 0.040 0.000 2.096 173 R HA -0.045 4.295 4.340 0.000 0.000 0.235 173 R C 2.564 178.866 176.300 0.003 0.000 1.127 173 R CA 1.106 57.206 56.100 -0.000 0.000 0.968 173 R CB -0.790 29.494 30.300 -0.026 0.000 0.861 173 R HN 0.267 nan 8.270 nan 0.000 0.440 174 L N -0.057 121.193 121.223 0.045 0.000 2.109 174 L HA -0.104 4.236 4.340 0.000 0.000 0.207 174 L C 2.315 179.364 176.870 0.299 0.000 1.086 174 L CA 0.664 55.560 54.840 0.093 0.000 0.760 174 L CB -0.325 41.791 42.059 0.096 0.000 0.910 174 L HN 0.024 nan 8.230 nan 0.000 0.437 175 V N -0.362 119.678 119.914 0.210 0.000 2.343 175 V HA -0.275 3.845 4.120 0.000 0.000 0.247 175 V C 2.584 178.760 176.094 0.137 0.000 1.051 175 V CA 2.328 64.731 62.300 0.172 0.000 1.036 175 V CB -0.795 31.094 31.823 0.109 0.000 0.654 175 V HN 0.462 nan 8.190 nan 0.000 0.451 176 T N 0.614 115.219 114.554 0.084 0.000 2.665 176 T HA -0.239 4.111 4.350 0.000 0.000 0.268 176 T C 1.905 176.634 174.700 0.049 0.000 1.035 176 T CA 2.018 64.139 62.100 0.035 0.000 1.151 176 T CB -0.415 68.441 68.868 -0.019 0.000 0.862 176 T HN 0.293 nan 8.240 nan 0.000 0.438 177 L N 1.120 122.395 121.223 0.087 0.000 2.083 177 L HA -0.022 4.319 4.340 0.000 0.000 0.209 177 L C 2.446 179.503 176.870 0.311 0.000 1.083 177 L CA 1.656 56.583 54.840 0.145 0.000 0.752 177 L CB -0.492 41.637 42.059 0.117 0.000 0.899 177 L HN 0.101 nan 8.230 nan 0.000 0.433 178 R N -0.488 120.232 120.500 0.367 0.000 2.073 178 R HA -0.164 4.176 4.340 0.000 0.000 0.234 178 R C 2.269 178.675 176.300 0.178 0.000 1.134 178 R CA 1.818 58.068 56.100 0.250 0.000 0.952 178 R CB -0.327 30.061 30.300 0.147 0.000 0.850 178 R HN 0.380 nan 8.270 nan 0.000 0.433 179 K N 0.572 121.053 120.400 0.136 0.000 2.032 179 K HA -0.147 4.173 4.320 0.000 0.000 0.209 179 K C 2.075 178.747 176.600 0.121 0.000 1.048 179 K CA 1.224 57.571 56.287 0.100 0.000 0.927 179 K CB -0.053 32.486 32.500 0.065 0.000 0.712 179 K HN 0.080 nan 8.250 nan 0.000 0.441 180 K N 0.747 121.217 120.400 0.115 0.000 2.032 180 K HA -0.130 4.190 4.320 0.000 0.000 0.209 180 K C 2.245 179.051 176.600 0.344 0.000 1.048 180 K CA 1.229 57.601 56.287 0.142 0.000 0.927 180 K CB -0.534 31.906 32.500 -0.099 0.000 0.712 180 K HN 0.002 nan 8.250 nan 0.000 0.441 181 V N 1.852 122.013 119.914 0.411 0.000 2.295 181 V HA -0.253 3.868 4.120 0.000 0.000 0.246 181 V C 2.317 178.574 176.094 0.271 0.000 1.049 181 V CA 1.738 64.314 62.300 0.459 0.000 1.024 181 V CB -0.536 31.576 31.823 0.482 0.000 0.648 181 V HN 0.385 nan 8.190 nan 0.000 0.447 182 Q N -0.394 119.521 119.800 0.192 0.000 2.364 182 Q HA -0.016 4.324 4.340 0.000 0.000 0.207 182 Q C 2.073 178.132 176.000 0.098 0.000 0.970 182 Q CA 1.259 57.125 55.803 0.106 0.000 0.888 182 Q CB -0.250 28.538 28.738 0.083 0.000 0.951 182 Q HN 0.681 nan 8.270 nan 0.000 0.469 183 A N 0.336 123.240 122.820 0.141 0.000 2.218 183 A HA 0.118 4.438 4.320 0.000 0.000 0.209 183 A C 0.745 178.421 177.584 0.153 0.000 1.168 183 A CA -0.227 51.886 52.037 0.127 0.000 0.804 183 A CB 0.039 19.112 19.000 0.122 0.000 0.834 183 A HN 0.203 nan 8.150 nan 0.000 0.482 184 I N 1.110 121.801 120.570 0.201 0.000 2.587 184 I HA 0.035 4.205 4.170 0.000 0.000 0.284 184 I C -1.432 174.772 176.117 0.145 0.000 1.134 184 I CA -1.367 60.068 61.300 0.225 0.000 1.410 184 I CB 1.024 39.222 38.000 0.331 0.000 1.392 184 I HN 0.083 nan 8.210 nan 0.000 0.545 185 P HA -0.288 nan 4.420 nan 0.000 0.216 185 P C 1.428 178.766 177.300 0.064 0.000 1.157 185 P CA 1.700 64.844 63.100 0.073 0.000 0.880 185 P CB 0.205 31.939 31.700 0.056 0.000 0.791 186 A N -1.041 121.822 122.820 0.071 0.000 1.933 186 A HA -0.156 4.164 4.320 0.000 0.000 0.218 186 A C 2.317 179.936 177.584 0.059 0.000 1.175 186 A CA 1.843 53.921 52.037 0.067 0.000 0.628 186 A CB -1.608 17.422 19.000 0.051 0.000 0.814 186 A HN 0.061 nan 8.150 nan 0.000 0.444 187 V N -0.373 119.550 119.914 0.015 0.000 2.323 187 V HA -0.162 3.958 4.120 0.000 0.000 0.244 187 V C 3.052 179.099 176.094 -0.078 0.000 1.041 187 V CA 1.699 63.905 62.300 -0.158 0.000 1.025 187 V CB -1.257 30.405 31.823 -0.268 0.000 0.656 187 V HN 0.592 nan 8.190 nan 0.000 0.451 188 A N 0.666 123.479 122.820 -0.012 0.000 1.917 188 A HA -0.266 4.054 4.320 0.000 0.000 0.219 188 A C 2.039 179.619 177.584 -0.007 0.000 1.182 188 A CA 2.276 54.309 52.037 -0.005 0.000 0.633 188 A CB -0.731 18.282 19.000 0.023 0.000 0.819 188 A HN 0.592 nan 8.150 nan 0.000 0.448 189 N N -1.176 117.542 118.700 0.030 0.000 2.244 189 N HA -0.149 4.591 4.740 0.000 0.000 0.183 189 N C 1.526 177.077 175.510 0.069 0.000 1.016 189 N CA 1.252 54.328 53.050 0.044 0.000 0.866 189 N CB -0.465 38.061 38.487 0.066 0.000 0.980 189 N HN 0.851 nan 8.380 nan 0.000 0.430 190 W N 1.775 123.026 121.300 -0.081 0.000 2.407 190 W HA -0.014 4.646 4.660 0.000 0.000 0.305 190 W C 1.556 178.032 176.519 -0.072 0.000 1.196 190 W CA 0.596 57.895 57.345 -0.077 0.000 1.311 190 W CB -0.308 29.071 29.460 -0.135 0.000 1.135 190 W HN -0.059 nan 8.180 nan 0.000 0.514 191 I N 1.449 121.838 120.570 -0.301 0.000 2.335 191 I HA -0.361 3.809 4.170 0.000 0.000 0.251 191 I C 2.368 178.307 176.117 -0.297 0.000 1.129 191 I CA 1.554 62.662 61.300 -0.321 0.000 1.402 191 I CB -0.458 37.461 38.000 -0.136 0.000 1.069 191 I HN -0.054 nan 8.210 nan 0.000 0.424 192 K N 0.160 120.432 120.400 -0.213 0.000 2.167 192 K HA -0.120 4.200 4.320 0.000 0.000 0.203 192 K C 2.259 178.735 176.600 -0.207 0.000 1.052 192 K CA 0.757 56.947 56.287 -0.163 0.000 0.956 192 K CB -0.092 32.354 32.500 -0.089 0.000 0.735 192 K HN 0.245 nan 8.250 nan 0.000 0.451 193 R N 2.073 122.407 120.500 -0.277 0.000 2.093 193 R HA -0.038 4.302 4.340 0.000 0.000 0.224 193 R C 0.709 176.745 176.300 -0.439 0.000 1.101 193 R CA 0.330 56.267 56.100 -0.272 0.000 0.979 193 R CB 0.120 30.335 30.300 -0.141 0.000 0.877 193 R HN 0.072 nan 8.270 nan 0.000 0.441 194 R N 1.863 121.861 120.500 -0.836 0.000 2.679 194 R HA 0.175 4.515 4.340 0.000 0.000 0.268 194 R C -2.354 173.742 176.300 -0.340 0.000 1.044 194 R CA -1.438 54.164 56.100 -0.830 0.000 1.105 194 R CB -0.384 29.210 30.300 -1.176 0.000 0.989 194 R HN -0.059 nan 8.270 nan 0.000 0.447 195 P HA -0.091 nan 4.420 nan 0.000 0.265 195 P C -1.027 176.231 177.300 -0.071 0.000 1.193 195 P CA 0.102 63.156 63.100 -0.076 0.000 0.765 195 P CB 0.558 32.256 31.700 -0.002 0.000 0.823 196 Q N 2.513 122.275 119.800 -0.063 0.000 2.296 196 Q HA 0.284 4.624 4.340 0.000 0.000 0.263 196 Q C -0.421 175.563 176.000 -0.026 0.000 1.026 196 Q CA 0.051 55.822 55.803 -0.052 0.000 0.912 196 Q CB 0.165 28.871 28.738 -0.054 0.000 1.198 196 Q HN 0.577 nan 8.270 nan 0.000 0.407 197 T N 0.036 114.582 114.554 -0.013 0.000 2.896 197 T HA 0.290 4.640 4.350 0.000 0.000 0.297 197 T C 0.427 175.120 174.700 -0.012 0.000 1.108 197 T CA -0.967 61.132 62.100 -0.001 0.000 1.004 197 T CB 1.632 70.522 68.868 0.036 0.000 1.159 197 T HN 0.654 nan 8.240 nan 0.000 0.499 198 K N 0.273 120.657 120.400 -0.025 0.000 2.031 198 K HA 0.186 4.506 4.320 0.000 0.000 0.205 198 K C 0.409 176.994 176.600 -0.024 0.000 1.049 198 K CA 0.662 56.916 56.287 -0.056 0.000 0.939 198 K CB -0.086 32.358 32.500 -0.093 0.000 0.717 198 K HN 0.622 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.237 121.223 0.024 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.892 54.840 0.086 0.000 0.813 199 L CB 0.000 42.130 42.059 0.118 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502