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 3bz2_1_V DATA FIRST_RESID 27 DATA SEQUENCE AELTPEVLTV PLNSEGKTIT LTEKQYLEGK RLFQYACASC HVGGITKTNP DATA SEQUENCE SLDLRTETLA LATPPRDNIE GLVDYMKNPT TYDGEQEIAE VHPSLRSADI DATA SEQUENCE FPKMRNLTEK DLVAIAGHIL VEPKILGDKW GGGKVYY 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.571 177.584 -0.022 0.000 1.274 27 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 27 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 28 E N 0.321 120.501 120.200 -0.032 0.000 2.433 28 E HA 0.565 4.915 4.350 -0.000 0.000 0.278 28 E C -0.938 175.625 176.600 -0.063 0.000 0.976 28 E CA -1.218 55.159 56.400 -0.038 0.000 0.793 28 E CB 1.407 31.090 29.700 -0.029 0.000 1.311 28 E HN 0.618 nan 8.360 nan 0.000 0.460 29 L N 2.444 123.621 121.223 -0.078 0.000 2.382 29 L HA 0.145 4.485 4.340 -0.000 0.000 0.259 29 L C -0.127 176.674 176.870 -0.115 0.000 1.291 29 L CA 0.335 55.095 54.840 -0.133 0.000 1.176 29 L CB -0.692 41.262 42.059 -0.175 0.000 1.373 29 L HN 0.657 nan 8.230 nan 0.000 0.426 30 T N 1.130 115.626 114.554 -0.097 0.000 2.813 30 T HA 0.290 4.640 4.350 -0.000 0.000 0.297 30 T C -1.477 173.170 174.700 -0.088 0.000 1.036 30 T CA -1.153 60.901 62.100 -0.076 0.000 1.044 30 T CB 0.607 69.439 68.868 -0.061 0.000 0.993 30 T HN 0.432 nan 8.240 nan 0.000 0.535 31 P HA -0.071 nan 4.420 nan 0.000 0.230 31 P C 1.094 178.354 177.300 -0.067 0.000 1.158 31 P CA 0.864 63.925 63.100 -0.064 0.000 0.769 31 P CB 0.198 31.872 31.700 -0.044 0.000 0.807 32 E N 0.762 120.923 120.200 -0.066 0.000 2.106 32 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 32 E C 1.742 178.294 176.600 -0.080 0.000 0.984 32 E CA 1.111 57.474 56.400 -0.062 0.000 0.806 32 E CB -1.076 28.591 29.700 -0.054 0.000 0.750 32 E HN -0.005 nan 8.360 nan 0.000 0.458 33 V N 0.450 120.302 119.914 -0.103 0.000 2.788 33 V HA -0.020 4.100 4.120 -0.000 0.000 0.251 33 V C 1.827 177.826 176.094 -0.158 0.000 1.068 33 V CA 0.930 63.150 62.300 -0.134 0.000 1.090 33 V CB -0.250 31.475 31.823 -0.164 0.000 0.710 33 V HN 0.282 nan 8.190 nan 0.000 0.467 34 L N 0.278 121.412 121.223 -0.148 0.000 2.645 34 L HA 0.119 4.459 4.340 -0.000 0.000 0.234 34 L C 0.354 177.169 176.870 -0.091 0.000 1.165 34 L CA 0.219 54.974 54.840 -0.141 0.000 0.944 34 L CB -0.448 41.532 42.059 -0.132 0.000 1.149 34 L HN 0.243 nan 8.230 nan 0.000 0.446 35 T N 1.091 115.596 114.554 -0.083 0.000 2.832 35 T HA 0.426 4.776 4.350 -0.000 0.000 0.313 35 T C -0.013 174.650 174.700 -0.061 0.000 1.035 35 T CA -0.413 61.651 62.100 -0.060 0.000 0.950 35 T CB 0.999 69.836 68.868 -0.051 0.000 0.984 35 T HN 0.034 nan 8.240 nan 0.000 0.486 36 V N 0.885 120.766 119.914 -0.054 0.000 2.769 36 V HA 0.760 4.880 4.120 -0.000 0.000 0.312 36 V C -2.753 173.320 176.094 -0.035 0.000 1.061 36 V CA -3.404 58.865 62.300 -0.052 0.000 0.931 36 V CB 1.756 33.543 31.823 -0.061 0.000 1.010 36 V HN 0.426 nan 8.190 nan 0.000 0.433 37 P HA 0.005 nan 4.420 nan 0.000 0.260 37 P C 0.340 177.632 177.300 -0.013 0.000 1.185 37 P CA 0.161 63.248 63.100 -0.020 0.000 0.763 37 P CB 1.330 33.018 31.700 -0.019 0.000 0.776 38 L N 4.333 125.551 121.223 -0.009 0.000 2.102 38 L HA 0.006 4.346 4.340 -0.000 0.000 0.202 38 L C 0.763 177.633 176.870 0.001 0.000 1.076 38 L CA 1.878 56.716 54.840 -0.003 0.000 0.761 38 L CB -0.515 41.542 42.059 -0.002 0.000 0.921 38 L HN 0.489 nan 8.230 nan 0.000 0.444 39 N N -3.932 114.768 118.700 -0.001 0.000 3.102 39 N HA 0.235 4.975 4.740 -0.000 0.000 0.299 39 N C 0.300 175.810 175.510 -0.001 0.000 1.482 39 N CA -0.090 52.960 53.050 0.001 0.000 0.785 39 N CB 0.678 39.166 38.487 0.002 0.000 1.680 39 N HN -0.207 nan 8.380 nan 0.000 0.594 40 S N -1.338 114.362 115.700 -0.000 0.000 2.402 40 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 40 S C 1.334 175.932 174.600 -0.004 0.000 1.021 40 S CA 1.470 59.669 58.200 -0.003 0.000 0.974 40 S CB -0.762 62.436 63.200 -0.003 0.000 0.800 40 S HN 0.770 nan 8.310 nan 0.000 0.484 41 E N 0.692 120.889 120.200 -0.003 0.000 2.379 41 E HA 0.429 4.778 4.350 -0.000 0.000 0.209 41 E C 1.242 177.839 176.600 -0.005 0.000 1.284 41 E CA 0.543 56.940 56.400 -0.004 0.000 1.333 41 E CB -1.798 27.900 29.700 -0.003 0.000 1.307 41 E HN 0.577 nan 8.360 nan 0.000 0.441 42 G N 0.503 109.299 108.800 -0.006 0.000 2.412 42 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.252 42 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.252 42 G C 0.872 175.767 174.900 -0.009 0.000 1.038 42 G CA 0.713 45.808 45.100 -0.008 0.000 0.628 42 G HN 0.813 nan 8.290 nan 0.000 0.531 43 K N 2.156 122.552 120.400 -0.007 0.000 2.524 43 K HA 0.352 4.672 4.320 -0.000 0.000 0.279 43 K C 0.954 177.549 176.600 -0.009 0.000 0.993 43 K CA 0.970 57.252 56.287 -0.007 0.000 1.030 43 K CB 0.089 32.586 32.500 -0.005 0.000 0.891 43 K HN 0.524 nan 8.250 nan 0.000 0.488 44 T N 1.497 116.044 114.554 -0.011 0.000 2.940 44 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 44 T C -0.170 174.523 174.700 -0.012 0.000 1.045 44 T CA -1.035 61.056 62.100 -0.014 0.000 1.018 44 T CB 1.167 70.023 68.868 -0.019 0.000 1.151 44 T HN 0.629 nan 8.240 nan 0.000 0.529 45 I N -0.113 120.449 120.570 -0.014 0.000 2.828 45 I HA 0.587 4.757 4.170 -0.000 0.000 0.302 45 I C -1.338 174.769 176.117 -0.017 0.000 1.101 45 I CA -0.717 60.577 61.300 -0.011 0.000 1.031 45 I CB 2.473 40.470 38.000 -0.005 0.000 1.231 45 I HN 0.770 nan 8.210 nan 0.000 0.427 46 T N 7.008 121.553 114.554 -0.015 0.000 2.809 46 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 46 T C -0.107 174.585 174.700 -0.014 0.000 1.015 46 T CA -0.361 61.726 62.100 -0.021 0.000 0.954 46 T CB 0.843 69.697 68.868 -0.023 0.000 0.950 46 T HN 0.326 nan 8.240 nan 0.000 0.450 47 L N 2.761 123.975 121.223 -0.015 0.000 2.475 47 L HA 0.581 4.920 4.340 -0.000 0.000 0.253 47 L C 1.226 178.097 176.870 0.002 0.000 1.198 47 L CA -0.701 54.142 54.840 0.005 0.000 0.814 47 L CB 0.352 42.424 42.059 0.022 0.000 1.134 47 L HN 0.623 nan 8.230 nan 0.000 0.478 48 T N -4.018 110.551 114.554 0.025 0.000 2.908 48 T HA 0.207 4.557 4.350 -0.000 0.000 0.290 48 T C 0.556 175.291 174.700 0.058 0.000 1.034 48 T CA -0.802 61.312 62.100 0.023 0.000 1.010 48 T CB 1.707 70.587 68.868 0.021 0.000 1.068 48 T HN 0.715 nan 8.240 nan 0.000 0.481 49 E N 0.436 120.665 120.200 0.049 0.000 2.284 49 E HA -0.222 4.127 4.350 -0.000 0.000 0.200 49 E C 1.537 178.211 176.600 0.123 0.000 1.008 49 E CA 1.097 57.556 56.400 0.098 0.000 0.829 49 E CB 0.077 29.813 29.700 0.060 0.000 0.744 49 E HN 0.435 nan 8.360 nan 0.000 0.491 50 K N 0.101 120.546 120.400 0.075 0.000 2.044 50 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 50 K C 2.165 178.797 176.600 0.054 0.000 1.049 50 K CA 1.031 57.350 56.287 0.052 0.000 0.945 50 K CB -0.173 32.345 32.500 0.031 0.000 0.724 50 K HN 0.296 nan 8.250 nan 0.000 0.440 51 Q N -0.486 119.355 119.800 0.069 0.000 2.050 51 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 51 Q C 2.016 178.074 176.000 0.096 0.000 0.980 51 Q CA 1.529 57.373 55.803 0.068 0.000 0.840 51 Q CB -0.386 28.393 28.738 0.069 0.000 0.898 51 Q HN 0.250 nan 8.270 nan 0.000 0.424 52 Y N 1.833 122.137 120.300 0.006 0.000 1.979 52 Y HA -0.321 4.229 4.550 -0.000 0.000 0.262 52 Y C 1.963 177.873 175.900 0.016 0.000 1.142 52 Y CA 1.777 59.888 58.100 0.018 0.000 1.096 52 Y CB -0.750 37.713 38.460 0.005 0.000 0.958 52 Y HN 0.014 nan 8.280 nan 0.000 0.484 53 L N -0.025 121.106 121.223 -0.153 0.000 2.064 53 L HA -0.294 4.046 4.340 -0.000 0.000 0.216 53 L C 2.520 179.277 176.870 -0.189 0.000 1.077 53 L CA 1.988 56.685 54.840 -0.238 0.000 0.766 53 L CB -0.786 41.237 42.059 -0.060 0.000 0.890 53 L HN 0.295 nan 8.230 nan 0.000 0.435 54 E N 0.493 120.637 120.200 -0.094 0.000 2.077 54 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 54 E C 2.075 178.626 176.600 -0.082 0.000 0.989 54 E CA 1.502 57.862 56.400 -0.066 0.000 0.800 54 E CB -0.455 29.231 29.700 -0.023 0.000 0.746 54 E HN 0.366 nan 8.360 nan 0.000 0.452 55 G N 0.713 109.459 108.800 -0.090 0.000 2.453 55 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.215 55 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.215 55 G C 1.615 176.367 174.900 -0.246 0.000 1.201 55 G CA 1.031 46.084 45.100 -0.078 0.000 0.784 55 G HN 0.352 nan 8.290 nan 0.000 0.545 56 K N 0.196 120.291 120.400 -0.509 0.000 2.127 56 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 56 K C 2.511 178.951 176.600 -0.267 0.000 1.047 56 K CA 1.648 57.513 56.287 -0.703 0.000 0.927 56 K CB -0.163 31.965 32.500 -0.620 0.000 0.716 56 K HN 0.296 nan 8.250 nan 0.000 0.450 57 R N 0.322 120.725 120.500 -0.161 0.000 2.073 57 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 57 R C 2.269 178.580 176.300 0.018 0.000 1.120 57 R CA 1.166 57.232 56.100 -0.056 0.000 0.967 57 R CB -0.136 30.128 30.300 -0.060 0.000 0.862 57 R HN 0.212 nan 8.270 nan 0.000 0.436 58 L N -0.188 121.048 121.223 0.022 0.000 2.093 58 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 58 L C 2.274 179.235 176.870 0.150 0.000 1.085 58 L CA 0.928 55.836 54.840 0.114 0.000 0.755 58 L CB -0.431 41.683 42.059 0.092 0.000 0.904 58 L HN 0.191 nan 8.230 nan 0.000 0.435 59 F N 0.717 120.639 119.950 -0.047 0.000 2.216 59 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 59 F C 2.518 178.336 175.800 0.029 0.000 1.085 59 F CA 1.541 59.532 58.000 -0.014 0.000 1.326 59 F CB -0.081 38.844 39.000 -0.125 0.000 1.027 59 F HN 0.077 nan 8.300 nan 0.000 0.497 60 Q N -1.524 118.315 119.800 0.065 0.000 2.096 60 Q HA -0.207 4.133 4.340 -0.000 0.000 0.197 60 Q C 2.034 178.031 176.000 -0.005 0.000 0.964 60 Q CA 1.513 57.330 55.803 0.023 0.000 0.838 60 Q CB -0.558 28.223 28.738 0.072 0.000 0.906 60 Q HN 0.594 nan 8.270 nan 0.000 0.444 61 Y N 0.200 120.463 120.300 -0.063 0.000 2.207 61 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 61 Y C 1.403 177.264 175.900 -0.066 0.000 1.156 61 Y CA 1.626 59.696 58.100 -0.050 0.000 1.182 61 Y CB 0.038 38.481 38.460 -0.028 0.000 0.979 61 Y HN 0.040 nan 8.280 nan 0.000 0.521 62 A N -3.055 119.613 122.820 -0.253 0.000 2.603 62 A HA 0.337 4.657 4.320 -0.000 0.000 0.277 62 A C 1.029 178.439 177.584 -0.290 0.000 1.158 62 A CA 0.289 52.120 52.037 -0.343 0.000 0.962 62 A CB -0.682 18.188 19.000 -0.216 0.000 1.189 62 A HN 0.463 nan 8.150 nan 0.000 0.552 63 C N -2.589 116.467 119.300 -0.407 0.000 2.794 63 C HA 0.477 4.937 4.460 -0.000 0.000 0.443 63 C C 2.707 177.434 174.990 -0.437 0.000 1.484 63 C CA 0.490 59.193 59.018 -0.525 0.000 2.501 63 C CB -0.360 26.648 27.740 -1.220 0.000 2.715 63 C HN 0.592 nan 8.230 nan 0.000 0.570 64 A N 1.891 124.417 122.820 -0.490 0.000 1.969 64 A HA -0.347 3.972 4.320 -0.000 0.000 0.223 64 A C 2.275 179.793 177.584 -0.110 0.000 1.218 64 A CA 3.014 54.958 52.037 -0.156 0.000 0.667 64 A CB -1.370 17.609 19.000 -0.035 0.000 0.826 64 A HN 0.778 nan 8.150 nan 0.000 0.472 65 S N -2.107 113.506 115.700 -0.144 0.000 2.399 65 S HA -0.299 4.170 4.470 -0.000 0.000 0.235 65 S C 1.828 176.349 174.600 -0.131 0.000 1.063 65 S CA 2.289 60.416 58.200 -0.122 0.000 1.070 65 S CB -0.811 62.304 63.200 -0.141 0.000 0.904 65 S HN 1.058 nan 8.310 nan 0.000 0.456 66 C N -0.690 118.499 119.300 -0.186 0.000 3.637 66 C HA 0.479 4.939 4.460 -0.000 0.000 0.439 66 C C 1.308 176.096 174.990 -0.337 0.000 1.443 66 C CA -0.209 58.649 59.018 -0.267 0.000 2.037 66 C CB -0.623 26.899 27.740 -0.363 0.000 2.957 66 C HN 0.709 nan 8.230 nan 0.000 0.669 67 H N 0.292 119.305 119.070 -0.094 0.000 2.486 67 H HA 0.221 4.777 4.556 0.000 0.000 0.284 67 H C 0.619 176.003 175.328 0.093 0.000 1.103 67 H CA 0.278 56.323 56.048 -0.005 0.000 1.089 67 H CB 0.174 29.983 29.762 0.077 0.000 1.603 67 H HN 0.245 nan 8.280 nan 0.000 0.557 68 V N 1.183 121.177 119.914 0.133 0.000 2.625 68 V HA 0.064 4.184 4.120 -0.000 0.000 0.305 68 V C 1.229 177.402 176.094 0.132 0.000 1.055 68 V CA 1.606 64.013 62.300 0.179 0.000 1.209 68 V CB -0.181 31.701 31.823 0.098 0.000 0.877 68 V HN 0.840 nan 8.190 nan 0.000 0.489 69 G N 4.290 113.191 108.800 0.168 0.000 2.225 69 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.267 69 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.267 69 G C 1.417 175.975 174.900 -0.569 0.000 1.024 69 G CA 0.807 45.906 45.100 -0.001 0.000 0.784 69 G HN 2.631 nan 8.290 nan 0.000 0.507 70 G N -1.311 106.866 108.800 -1.038 0.000 2.184 70 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 70 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 70 G C 0.805 175.382 174.900 -0.538 0.000 0.975 70 G CA 1.207 45.433 45.100 -1.457 0.000 0.642 70 G HN 2.119 nan 8.290 nan 0.000 0.536 71 I N -3.017 117.415 120.570 -0.231 0.000 3.842 71 I HA 0.888 5.058 4.170 -0.000 0.000 0.273 71 I C 0.140 176.269 176.117 0.021 0.000 1.348 71 I CA -0.585 60.659 61.300 -0.094 0.000 0.948 71 I CB 1.592 39.550 38.000 -0.070 0.000 1.534 71 I HN -0.049 nan 8.210 nan 0.000 0.656 72 T N 0.722 115.248 114.554 -0.048 0.000 3.176 72 T HA 0.284 4.634 4.350 -0.000 0.000 0.337 72 T C 0.303 174.913 174.700 -0.150 0.000 0.957 72 T CA -0.614 61.391 62.100 -0.159 0.000 1.092 72 T CB 1.155 69.984 68.868 -0.066 0.000 1.018 72 T HN 0.548 nan 8.240 nan 0.000 0.473 73 K N 1.138 121.437 120.400 -0.168 0.000 2.074 73 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 73 K C 1.997 178.536 176.600 -0.102 0.000 1.048 73 K CA 1.715 57.934 56.287 -0.113 0.000 0.926 73 K CB -0.153 32.285 32.500 -0.103 0.000 0.713 73 K HN 0.635 nan 8.250 nan 0.000 0.444 74 T N -1.198 113.279 114.554 -0.129 0.000 3.324 74 T HA 0.086 4.435 4.350 -0.000 0.000 0.250 74 T C 0.141 174.803 174.700 -0.063 0.000 1.059 74 T CA -0.299 61.748 62.100 -0.088 0.000 0.951 74 T CB -0.177 68.637 68.868 -0.091 0.000 1.030 74 T HN 0.045 nan 8.240 nan 0.000 0.576 75 N N 0.696 119.358 118.700 -0.064 0.000 4.004 75 N HA 0.094 4.834 4.740 -0.000 0.000 0.124 75 N C -3.083 172.399 175.510 -0.046 0.000 1.274 75 N CA -0.661 52.365 53.050 -0.040 0.000 1.629 75 N CB 0.544 39.021 38.487 -0.017 0.000 1.685 75 N HN -0.015 nan 8.380 nan 0.000 0.741 76 P HA 0.005 nan 4.420 nan 0.000 0.227 76 P C 0.962 178.229 177.300 -0.054 0.000 1.145 76 P CA 0.930 63.998 63.100 -0.053 0.000 0.769 76 P CB 0.385 32.054 31.700 -0.051 0.000 0.769 77 S N -1.177 114.489 115.700 -0.056 0.000 2.461 77 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 77 S C 0.739 175.271 174.600 -0.114 0.000 1.005 77 S CA 0.614 58.769 58.200 -0.075 0.000 0.942 77 S CB -0.319 62.839 63.200 -0.070 0.000 0.776 77 S HN 0.126 nan 8.310 nan 0.000 0.514 78 L N 2.733 123.897 121.223 -0.098 0.000 2.319 78 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 78 L C -0.684 176.158 176.870 -0.046 0.000 1.005 78 L CA -0.785 53.980 54.840 -0.125 0.000 0.828 78 L CB 1.580 43.572 42.059 -0.111 0.000 1.227 78 L HN 0.102 nan 8.230 nan 0.000 0.415 79 D N 2.419 122.782 120.400 -0.061 0.000 2.592 79 D HA 0.400 5.040 4.640 -0.000 0.000 0.259 79 D C 0.362 176.640 176.300 -0.037 0.000 1.144 79 D CA -0.699 53.271 54.000 -0.049 0.000 1.080 79 D CB 1.083 41.826 40.800 -0.095 0.000 1.225 79 D HN 0.289 nan 8.370 nan 0.000 0.619 80 L N -1.061 120.114 121.223 -0.081 0.000 2.700 80 L HA 0.268 4.608 4.340 -0.000 0.000 0.234 80 L C 0.705 177.689 176.870 0.191 0.000 1.156 80 L CA -0.446 54.414 54.840 0.034 0.000 0.946 80 L CB -0.370 41.744 42.059 0.091 0.000 1.216 80 L HN 0.093 nan 8.230 nan 0.000 0.493 81 R N 0.155 120.710 120.500 0.092 0.000 2.585 81 R HA -0.016 4.323 4.340 -0.000 0.000 0.275 81 R C 1.344 177.730 176.300 0.145 0.000 1.018 81 R CA 0.089 56.293 56.100 0.173 0.000 1.072 81 R CB 0.626 30.971 30.300 0.076 0.000 0.953 81 R HN 0.062 nan 8.270 nan 0.000 0.419 82 T N 2.588 117.219 114.554 0.130 0.000 2.699 82 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 82 T C 1.215 175.951 174.700 0.059 0.000 1.036 82 T CA 1.766 63.906 62.100 0.066 0.000 1.147 82 T CB -0.063 68.817 68.868 0.019 0.000 0.862 82 T HN 0.591 nan 8.240 nan 0.000 0.446 83 E N 0.939 121.174 120.200 0.058 0.000 2.077 83 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 83 E C 2.479 179.133 176.600 0.090 0.000 0.989 83 E CA 1.372 57.807 56.400 0.058 0.000 0.800 83 E CB -0.885 28.843 29.700 0.047 0.000 0.746 83 E HN 0.384 nan 8.360 nan 0.000 0.452 84 T N 1.053 115.668 114.554 0.101 0.000 2.684 84 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 84 T C 1.800 176.641 174.700 0.236 0.000 1.036 84 T CA 0.999 63.193 62.100 0.157 0.000 1.148 84 T CB -0.295 68.619 68.868 0.077 0.000 0.863 84 T HN 0.072 nan 8.240 nan 0.000 0.436 85 L N 0.545 121.857 121.223 0.147 0.000 2.275 85 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 85 L C 2.860 179.772 176.870 0.070 0.000 1.119 85 L CA 0.709 55.619 54.840 0.116 0.000 0.790 85 L CB -0.530 41.565 42.059 0.060 0.000 0.919 85 L HN 0.249 nan 8.230 nan 0.000 0.443 86 A N -0.194 122.664 122.820 0.064 0.000 1.897 86 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 86 A C 1.882 179.469 177.584 0.004 0.000 1.181 86 A CA 1.152 53.206 52.037 0.028 0.000 0.620 86 A CB -0.366 18.651 19.000 0.029 0.000 0.821 86 A HN 0.299 nan 8.150 nan 0.000 0.443 87 L N -0.056 121.187 121.223 0.033 0.000 2.591 87 L HA 0.282 4.622 4.340 -0.000 0.000 0.228 87 L C 1.446 178.143 176.870 -0.289 0.000 1.133 87 L CA 0.500 55.324 54.840 -0.027 0.000 0.880 87 L CB -0.977 41.133 42.059 0.085 0.000 1.033 87 L HN 0.355 nan 8.230 nan 0.000 0.450 88 A N -0.724 121.904 122.820 -0.320 0.000 2.325 88 A HA 0.525 4.845 4.320 -0.000 0.000 0.260 88 A C 0.218 177.558 177.584 -0.408 0.000 1.133 88 A CA 0.120 51.748 52.037 -0.683 0.000 0.801 88 A CB 0.031 18.940 19.000 -0.151 0.000 1.092 88 A HN 0.260 nan 8.150 nan 0.000 0.504 89 T N 2.217 116.575 114.554 -0.327 0.000 3.050 89 T HA 0.503 4.853 4.350 -0.000 0.000 0.310 89 T C -2.819 171.838 174.700 -0.072 0.000 0.978 89 T CA -0.651 61.350 62.100 -0.165 0.000 1.013 89 T CB 1.522 70.291 68.868 -0.165 0.000 1.000 89 T HN 0.613 nan 8.240 nan 0.000 0.447 90 P HA 0.313 nan 4.420 nan 0.000 0.274 90 P C -2.868 174.414 177.300 -0.029 0.000 1.260 90 P CA -1.697 61.384 63.100 -0.032 0.000 0.793 90 P CB -0.539 31.155 31.700 -0.010 0.000 1.048 91 P HA 0.164 nan 4.420 nan 0.000 0.263 91 P C 0.149 177.456 177.300 0.011 0.000 1.195 91 P CA 0.454 63.544 63.100 -0.017 0.000 0.762 91 P CB 0.079 31.771 31.700 -0.013 0.000 0.799 92 R N 1.910 122.422 120.500 0.019 0.000 2.652 92 R HA 0.105 4.445 4.340 -0.000 0.000 0.372 92 R C 0.046 176.355 176.300 0.016 0.000 1.104 92 R CA 0.068 56.188 56.100 0.033 0.000 1.072 92 R CB -0.257 30.067 30.300 0.041 0.000 1.367 92 R HN 0.429 nan 8.270 nan 0.000 0.577 93 D N -0.161 120.247 120.400 0.013 0.000 3.071 93 D HA 0.070 4.710 4.640 -0.000 0.000 0.259 93 D C -0.818 175.482 176.300 -0.001 0.000 1.331 93 D CA -0.424 53.580 54.000 0.008 0.000 0.861 93 D CB -0.405 40.402 40.800 0.011 0.000 1.059 93 D HN 0.203 nan 8.370 nan 0.000 0.486 94 N N -1.400 117.302 118.700 0.002 0.000 3.043 94 N HA 0.129 4.869 4.740 -0.000 0.000 0.243 94 N C 0.585 176.100 175.510 0.009 0.000 1.347 94 N CA -0.842 52.208 53.050 -0.000 0.000 0.896 94 N CB 0.469 38.956 38.487 0.001 0.000 1.501 94 N HN -0.275 nan 8.380 nan 0.000 0.504 95 I N 0.133 120.707 120.570 0.008 0.000 2.113 95 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 95 I C 1.921 178.054 176.117 0.027 0.000 1.064 95 I CA 1.661 62.972 61.300 0.018 0.000 1.320 95 I CB -1.166 36.844 38.000 0.016 0.000 1.028 95 I HN 0.676 nan 8.210 nan 0.000 0.406 96 E N 0.909 121.122 120.200 0.022 0.000 2.070 96 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 96 E C 2.253 178.875 176.600 0.037 0.000 1.004 96 E CA 1.548 57.964 56.400 0.026 0.000 0.805 96 E CB -0.778 28.933 29.700 0.018 0.000 0.744 96 E HN 0.586 nan 8.360 nan 0.000 0.451 97 G N 1.591 110.413 108.800 0.036 0.000 2.552 97 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 97 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 97 G C 1.783 176.733 174.900 0.084 0.000 1.240 97 G CA 1.109 46.241 45.100 0.053 0.000 0.796 97 G HN 0.212 nan 8.290 nan 0.000 0.568 98 L N 0.210 121.470 121.223 0.061 0.000 2.051 98 L HA -0.190 4.150 4.340 -0.000 0.000 0.214 98 L C 3.040 179.976 176.870 0.110 0.000 1.076 98 L CA 0.832 55.711 54.840 0.064 0.000 0.758 98 L CB -0.736 41.341 42.059 0.030 0.000 0.890 98 L HN 0.121 nan 8.230 nan 0.000 0.433 99 V N 0.198 120.162 119.914 0.084 0.000 2.255 99 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 99 V C 2.287 178.433 176.094 0.086 0.000 1.051 99 V CA 2.258 64.606 62.300 0.081 0.000 1.018 99 V CB -0.576 31.282 31.823 0.057 0.000 0.641 99 V HN 0.560 nan 8.190 nan 0.000 0.445 100 D N -1.030 119.416 120.400 0.078 0.000 2.106 100 D HA -0.303 4.337 4.640 -0.000 0.000 0.191 100 D C 2.054 178.392 176.300 0.063 0.000 0.997 100 D CA 1.885 55.919 54.000 0.056 0.000 0.834 100 D CB -0.330 40.496 40.800 0.044 0.000 0.956 100 D HN 0.480 nan 8.370 nan 0.000 0.448 101 Y N 0.610 120.896 120.300 -0.023 0.000 2.114 101 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 101 Y C 2.174 178.028 175.900 -0.076 0.000 1.165 101 Y CA 1.883 59.949 58.100 -0.056 0.000 1.148 101 Y CB -0.353 38.075 38.460 -0.054 0.000 0.972 101 Y HN 0.089 nan 8.280 nan 0.000 0.504 102 M N -0.507 119.226 119.600 0.220 0.000 2.632 102 M HA -0.165 4.315 4.480 -0.000 0.000 0.256 102 M C 1.602 177.942 176.300 0.067 0.000 1.080 102 M CA 1.381 56.770 55.300 0.149 0.000 1.084 102 M CB -0.069 32.614 32.600 0.138 0.000 1.439 102 M HN 0.201 nan 8.290 nan 0.000 0.509 103 K N -0.224 120.194 120.400 0.030 0.000 2.286 103 K HA 0.105 4.424 4.320 -0.000 0.000 0.203 103 K C 0.319 176.900 176.600 -0.033 0.000 1.078 103 K CA 0.484 56.778 56.287 0.011 0.000 0.957 103 K CB 0.332 32.842 32.500 0.018 0.000 1.018 103 K HN 0.105 nan 8.250 nan 0.000 0.484 104 N N 1.562 120.210 118.700 -0.088 0.000 2.690 104 N HA 0.154 4.894 4.740 -0.000 0.000 0.255 104 N C -2.943 172.388 175.510 -0.298 0.000 1.195 104 N CA -1.860 51.109 53.050 -0.136 0.000 0.790 104 N CB 1.289 39.725 38.487 -0.084 0.000 1.216 104 N HN -0.127 nan 8.380 nan 0.000 0.528 105 P HA 0.174 nan 4.420 nan 0.000 0.271 105 P C -0.525 176.429 177.300 -0.576 0.000 1.216 105 P CA 0.060 62.589 63.100 -0.951 0.000 0.776 105 P CB 1.264 32.436 31.700 -0.879 0.000 0.881 106 T N -1.543 112.646 114.554 -0.609 0.000 2.838 106 T HA 0.572 4.922 4.350 -0.000 0.000 0.292 106 T C 0.112 174.792 174.700 -0.033 0.000 1.113 106 T CA -0.629 61.344 62.100 -0.211 0.000 1.008 106 T CB 0.878 69.666 68.868 -0.132 0.000 1.259 106 T HN 0.494 nan 8.240 nan 0.000 0.520 107 T N -0.657 113.923 114.554 0.043 0.000 2.816 107 T HA 0.273 4.622 4.350 -0.000 0.000 0.282 107 T C 0.805 175.620 174.700 0.192 0.000 0.993 107 T CA -0.562 61.616 62.100 0.131 0.000 0.994 107 T CB 0.208 69.136 68.868 0.100 0.000 1.025 107 T HN 0.559 nan 8.240 nan 0.000 0.529 108 Y N 1.591 121.942 120.300 0.086 0.000 2.298 108 Y HA -0.156 4.394 4.550 0.000 0.000 0.287 108 Y C 1.892 177.825 175.900 0.056 0.000 1.164 108 Y CA 2.176 60.323 58.100 0.079 0.000 1.229 108 Y CB -0.505 37.994 38.460 0.065 0.000 0.977 108 Y HN 0.879 nan 8.280 nan 0.000 0.538 109 D N -2.976 117.469 120.400 0.074 0.000 2.360 109 D HA 0.157 4.797 4.640 -0.000 0.000 0.210 109 D C 1.886 178.178 176.300 -0.014 0.000 1.047 109 D CA 0.739 54.736 54.000 -0.006 0.000 0.854 109 D CB -0.453 40.366 40.800 0.031 0.000 0.936 109 D HN 0.252 nan 8.370 nan 0.000 0.514 110 G N 0.640 109.445 108.800 0.008 0.000 2.189 110 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.267 110 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.267 110 G C 0.685 175.581 174.900 -0.006 0.000 0.975 110 G CA 0.388 45.484 45.100 -0.006 0.000 0.644 110 G HN 0.465 nan 8.290 nan 0.000 0.537 111 E N 0.056 120.260 120.200 0.006 0.000 2.382 111 E HA 0.186 4.536 4.350 -0.000 0.000 0.190 111 E C 0.656 177.260 176.600 0.007 0.000 1.125 111 E CA 0.442 56.845 56.400 0.006 0.000 0.929 111 E CB 0.101 29.808 29.700 0.012 0.000 1.053 111 E HN 0.630 nan 8.360 nan 0.000 0.475 112 Q N 0.748 120.549 119.800 0.002 0.000 2.507 112 Q HA 0.059 4.399 4.340 -0.000 0.000 0.248 112 Q C -1.597 174.395 176.000 -0.015 0.000 0.941 112 Q CA -0.386 55.418 55.803 0.001 0.000 1.003 112 Q CB 1.254 30.002 28.738 0.017 0.000 1.517 112 Q HN 0.043 nan 8.270 nan 0.000 0.443 113 E N 4.638 124.824 120.200 -0.023 0.000 2.289 113 E HA 0.207 4.557 4.350 -0.000 0.000 0.278 113 E C 0.497 177.083 176.600 -0.024 0.000 1.032 113 E CA -0.029 56.344 56.400 -0.046 0.000 0.854 113 E CB 1.016 30.692 29.700 -0.040 0.000 1.046 113 E HN 0.617 nan 8.360 nan 0.000 0.409 114 I N -0.975 119.569 120.570 -0.043 0.000 3.856 114 I HA 0.307 4.477 4.170 -0.000 0.000 0.330 114 I C 1.343 177.489 176.117 0.048 0.000 1.546 114 I CA -0.375 60.934 61.300 0.016 0.000 1.132 114 I CB 0.593 38.620 38.000 0.045 0.000 1.157 114 I HN 0.375 nan 8.210 nan 0.000 0.440 115 A N 1.637 124.465 122.820 0.013 0.000 2.194 115 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 115 A C 2.212 179.905 177.584 0.181 0.000 1.162 115 A CA 2.134 54.209 52.037 0.063 0.000 0.674 115 A CB -0.495 18.522 19.000 0.029 0.000 0.789 115 A HN 0.719 nan 8.150 nan 0.000 0.470 116 E N -0.287 120.008 120.200 0.158 0.000 2.230 116 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 116 E C 1.161 177.925 176.600 0.274 0.000 0.987 116 E CA 1.355 57.863 56.400 0.179 0.000 0.841 116 E CB 0.062 29.818 29.700 0.093 0.000 0.783 116 E HN 0.543 nan 8.360 nan 0.000 0.481 117 V N -1.496 118.586 119.914 0.279 0.000 3.159 117 V HA 0.365 4.485 4.120 -0.000 0.000 0.333 117 V C -0.234 176.030 176.094 0.284 0.000 1.424 117 V CA -0.675 61.815 62.300 0.317 0.000 1.125 117 V CB 0.135 32.061 31.823 0.172 0.000 1.075 117 V HN 0.177 nan 8.190 nan 0.000 0.482 118 H N 0.886 120.003 119.070 0.078 0.000 2.856 118 H HA 0.548 5.104 4.556 0.000 0.000 0.355 118 H C -3.293 171.673 175.328 -0.603 0.000 1.079 118 H CA -1.904 54.006 56.048 -0.230 0.000 1.240 118 H CB 3.136 32.872 29.762 -0.043 0.000 1.701 118 H HN 0.065 nan 8.280 nan 0.000 0.527 119 P HA 0.067 nan 4.420 nan 0.000 0.265 119 P C -0.803 176.479 177.300 -0.031 0.000 1.187 119 P CA 0.620 63.236 63.100 -0.806 0.000 0.766 119 P CB 0.739 32.065 31.700 -0.624 0.000 0.820 120 S N 1.844 117.564 115.700 0.034 0.000 2.627 120 S HA 0.223 4.692 4.470 -0.000 0.000 0.268 120 S C 0.285 174.943 174.600 0.096 0.000 1.130 120 S CA -0.803 57.437 58.200 0.066 0.000 0.819 120 S CB 0.280 63.495 63.200 0.025 0.000 1.100 120 S HN 0.064 nan 8.310 nan 0.000 0.465 121 L N 1.387 122.654 121.223 0.074 0.000 2.046 121 L HA -0.012 4.327 4.340 -0.000 0.000 0.208 121 L C 2.617 179.531 176.870 0.074 0.000 1.077 121 L CA 2.581 57.466 54.840 0.075 0.000 0.747 121 L CB -1.473 40.620 42.059 0.057 0.000 0.896 121 L HN 0.981 nan 8.230 nan 0.000 0.432 122 R N 0.154 120.690 120.500 0.060 0.000 2.366 122 R HA -0.024 4.316 4.340 -0.000 0.000 0.201 122 R C 0.692 177.040 176.300 0.080 0.000 1.057 122 R CA 0.934 57.067 56.100 0.055 0.000 1.086 122 R CB -0.473 29.847 30.300 0.033 0.000 0.914 122 R HN 0.361 nan 8.270 nan 0.000 0.476 123 S N -2.211 113.563 115.700 0.125 0.000 3.041 123 S HA 0.427 4.897 4.470 -0.000 0.000 0.250 123 S C 0.985 175.712 174.600 0.212 0.000 0.898 123 S CA -0.302 58.002 58.200 0.174 0.000 1.100 123 S CB 1.058 64.422 63.200 0.273 0.000 1.149 123 S HN 0.270 nan 8.310 nan 0.000 0.540 124 A N 2.704 125.616 122.820 0.152 0.000 2.121 124 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 124 A C 2.030 179.669 177.584 0.091 0.000 1.154 124 A CA 1.511 53.636 52.037 0.147 0.000 0.679 124 A CB -0.551 18.515 19.000 0.111 0.000 0.795 124 A HN 0.736 nan 8.150 nan 0.000 0.458 125 D N 0.299 120.731 120.400 0.053 0.000 2.178 125 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 125 D C 1.617 177.890 176.300 -0.045 0.000 0.974 125 D CA 1.099 55.104 54.000 0.008 0.000 0.841 125 D CB -0.412 40.389 40.800 0.002 0.000 0.953 125 D HN 0.529 nan 8.370 nan 0.000 0.478 126 I N -1.447 119.071 120.570 -0.088 0.000 3.035 126 I HA 0.003 4.173 4.170 -0.000 0.000 0.271 126 I C 0.371 176.177 176.117 -0.518 0.000 1.190 126 I CA 0.267 61.376 61.300 -0.317 0.000 1.472 126 I CB 0.211 37.962 38.000 -0.416 0.000 1.116 126 I HN -0.216 nan 8.210 nan 0.000 0.443 127 F N 0.682 120.637 119.950 0.007 0.000 2.531 127 F HA 0.346 4.872 4.527 -0.001 0.000 0.333 127 F C -1.787 174.014 175.800 0.002 0.000 1.292 127 F CA -2.127 55.870 58.000 -0.004 0.000 1.184 127 F CB 0.163 39.166 39.000 0.004 0.000 1.426 127 F HN -0.215 nan 8.300 nan 0.000 0.559 128 P HA -0.283 nan 4.420 nan 0.000 0.219 128 P C 1.468 178.839 177.300 0.119 0.000 1.158 128 P CA 1.959 65.115 63.100 0.092 0.000 0.895 128 P CB 0.205 31.937 31.700 0.054 0.000 0.792 129 K N -1.469 118.979 120.400 0.081 0.000 2.304 129 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 129 K C 1.612 178.303 176.600 0.150 0.000 1.044 129 K CA 1.198 57.499 56.287 0.022 0.000 0.932 129 K CB -0.339 31.976 32.500 -0.308 0.000 0.735 129 K HN 0.198 nan 8.250 nan 0.000 0.468 130 M N -0.251 119.433 119.600 0.140 0.000 2.561 130 M HA 0.025 4.505 4.480 -0.000 0.000 0.238 130 M C 1.401 177.785 176.300 0.140 0.000 1.131 130 M CA 0.844 56.232 55.300 0.146 0.000 1.046 130 M CB -0.187 32.495 32.600 0.137 0.000 1.532 130 M HN 0.083 nan 8.290 nan 0.000 0.497 131 R N 0.432 121.014 120.500 0.137 0.000 2.062 131 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 131 R C 1.998 178.353 176.300 0.091 0.000 1.136 131 R CA 1.147 57.309 56.100 0.103 0.000 0.948 131 R CB -0.242 30.111 30.300 0.089 0.000 0.845 131 R HN 0.382 nan 8.270 nan 0.000 0.430 132 N N 1.310 120.072 118.700 0.103 0.000 2.018 132 N HA -0.145 4.594 4.740 -0.000 0.000 0.196 132 N C 0.469 176.016 175.510 0.061 0.000 1.043 132 N CA 0.824 53.913 53.050 0.063 0.000 0.856 132 N CB -0.595 37.911 38.487 0.033 0.000 1.042 132 N HN 0.103 nan 8.380 nan 0.000 0.423 133 L N 2.048 123.327 121.223 0.093 0.000 2.972 133 L HA -0.152 4.188 4.340 -0.000 0.000 0.312 133 L C 0.797 177.705 176.870 0.063 0.000 1.169 133 L CA 0.266 55.158 54.840 0.087 0.000 0.873 133 L CB -0.921 41.210 42.059 0.120 0.000 1.237 133 L HN 0.350 nan 8.230 nan 0.000 0.510 134 T N -1.538 113.045 114.554 0.048 0.000 2.942 134 T HA 0.257 4.607 4.350 -0.000 0.000 0.289 134 T C 0.880 175.605 174.700 0.041 0.000 1.044 134 T CA -0.998 61.126 62.100 0.039 0.000 1.023 134 T CB 2.147 71.031 68.868 0.027 0.000 1.123 134 T HN 0.510 nan 8.240 nan 0.000 0.512 135 E N 0.400 120.622 120.200 0.037 0.000 2.253 135 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 135 E C 1.739 178.360 176.600 0.036 0.000 1.014 135 E CA 1.384 57.806 56.400 0.037 0.000 0.823 135 E CB -0.056 29.662 29.700 0.030 0.000 0.736 135 E HN 0.737 nan 8.360 nan 0.000 0.478 136 K N 0.605 121.023 120.400 0.030 0.000 2.025 136 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 136 K C 1.570 178.191 176.600 0.035 0.000 1.049 136 K CA 1.532 57.836 56.287 0.028 0.000 0.933 136 K CB 0.102 32.614 32.500 0.020 0.000 0.714 136 K HN 0.005 nan 8.250 nan 0.000 0.438 137 D N 1.211 121.634 120.400 0.037 0.000 2.117 137 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 137 D C 2.093 178.434 176.300 0.067 0.000 0.987 137 D CA 1.053 55.081 54.000 0.047 0.000 0.829 137 D CB -0.184 40.645 40.800 0.049 0.000 0.961 137 D HN 0.273 nan 8.370 nan 0.000 0.460 138 L N 0.880 122.145 121.223 0.069 0.000 2.079 138 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 138 L C 2.603 179.519 176.870 0.077 0.000 1.081 138 L CA 0.646 55.534 54.840 0.081 0.000 0.752 138 L CB -0.429 41.674 42.059 0.074 0.000 0.896 138 L HN -0.055 nan 8.230 nan 0.000 0.433 139 V N -0.061 119.889 119.914 0.061 0.000 2.427 139 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 139 V C 2.708 178.839 176.094 0.062 0.000 1.051 139 V CA 1.630 63.962 62.300 0.055 0.000 1.048 139 V CB -0.761 31.087 31.823 0.041 0.000 0.666 139 V HN 0.455 nan 8.190 nan 0.000 0.456 140 A N 0.227 123.086 122.820 0.065 0.000 1.854 140 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 140 A C 2.180 179.826 177.584 0.103 0.000 1.192 140 A CA 1.659 53.740 52.037 0.072 0.000 0.611 140 A CB -0.516 18.515 19.000 0.052 0.000 0.832 140 A HN 0.451 nan 8.150 nan 0.000 0.442 141 I N 0.046 120.688 120.570 0.121 0.000 2.151 141 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 141 I C 2.992 179.218 176.117 0.182 0.000 1.080 141 I CA 1.307 62.721 61.300 0.191 0.000 1.339 141 I CB -0.396 37.730 38.000 0.211 0.000 1.039 141 I HN 0.378 nan 8.210 nan 0.000 0.409 142 A N 0.874 123.768 122.820 0.124 0.000 1.883 142 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 142 A C 2.452 180.065 177.584 0.048 0.000 1.186 142 A CA 2.034 54.119 52.037 0.081 0.000 0.624 142 A CB -1.504 17.534 19.000 0.062 0.000 0.822 142 A HN 0.486 nan 8.150 nan 0.000 0.444 143 G N -1.358 107.477 108.800 0.059 0.000 2.422 143 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.218 143 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.218 143 G C 1.466 176.384 174.900 0.030 0.000 1.146 143 G CA 1.480 46.603 45.100 0.039 0.000 0.769 143 G HN 0.779 nan 8.290 nan 0.000 0.547 144 H N 0.745 119.792 119.070 -0.038 0.000 2.319 144 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 144 H C 2.453 177.594 175.328 -0.312 0.000 1.092 144 H CA 1.626 57.603 56.048 -0.118 0.000 1.302 144 H CB -0.258 29.403 29.762 -0.169 0.000 1.373 144 H HN 0.325 nan 8.280 nan 0.000 0.497 145 I N -0.007 120.382 120.570 -0.303 0.000 2.335 145 I HA -0.254 3.915 4.170 -0.000 0.000 0.251 145 I C 1.812 177.704 176.117 -0.376 0.000 1.129 145 I CA 1.110 62.201 61.300 -0.348 0.000 1.402 145 I CB -0.119 37.865 38.000 -0.027 0.000 1.069 145 I HN 0.305 nan 8.210 nan 0.000 0.424 146 L N -0.972 120.095 121.223 -0.259 0.000 2.375 146 L HA -0.007 4.333 4.340 -0.000 0.000 0.215 146 L C 2.199 178.896 176.870 -0.287 0.000 1.108 146 L CA 0.182 54.893 54.840 -0.216 0.000 0.830 146 L CB -0.197 41.793 42.059 -0.115 0.000 0.959 146 L HN 0.021 nan 8.230 nan 0.000 0.457 147 V N -1.014 118.696 119.914 -0.339 0.000 2.599 147 V HA -0.070 4.049 4.120 -0.000 0.000 0.245 147 V C 2.403 178.219 176.094 -0.463 0.000 1.046 147 V CA 0.950 63.053 62.300 -0.329 0.000 1.065 147 V CB -0.160 31.529 31.823 -0.224 0.000 0.703 147 V HN 0.286 nan 8.190 nan 0.000 0.464 148 E N 0.803 120.542 120.200 -0.769 0.000 2.021 148 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 148 E C 0.085 176.243 176.600 -0.735 0.000 1.015 148 E CA 2.293 58.124 56.400 -0.948 0.000 0.824 148 E CB -1.784 26.758 29.700 -1.930 0.000 0.762 148 E HN 0.466 nan 8.360 nan 0.000 0.454 149 P HA -0.173 nan 4.420 nan 0.000 0.218 149 P C 1.178 178.345 177.300 -0.221 0.000 1.146 149 P CA 1.490 64.365 63.100 -0.375 0.000 0.813 149 P CB -0.088 31.474 31.700 -0.230 0.000 0.778 150 K N -0.712 119.532 120.400 -0.260 0.000 2.147 150 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 150 K C 2.250 178.757 176.600 -0.156 0.000 1.049 150 K CA 1.110 57.288 56.287 -0.182 0.000 0.936 150 K CB -0.284 32.099 32.500 -0.195 0.000 0.722 150 K HN 0.217 nan 8.250 nan 0.000 0.446 151 I N 0.092 120.553 120.570 -0.181 0.000 2.364 151 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 151 I C 1.968 178.040 176.117 -0.075 0.000 1.082 151 I CA 0.747 61.971 61.300 -0.127 0.000 1.401 151 I CB -0.024 37.899 38.000 -0.129 0.000 1.126 151 I HN 0.038 nan 8.210 nan 0.000 0.429 152 L N 0.213 121.395 121.223 -0.068 0.000 2.131 152 L HA 0.135 4.475 4.340 -0.000 0.000 0.206 152 L C 1.519 178.389 176.870 0.000 0.000 1.087 152 L CA 0.804 55.647 54.840 0.004 0.000 0.767 152 L CB -0.938 41.170 42.059 0.082 0.000 0.917 152 L HN 0.513 nan 8.230 nan 0.000 0.441 153 G N 0.310 109.098 108.800 -0.020 0.000 2.528 153 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.262 153 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.262 153 G C 0.268 175.144 174.900 -0.041 0.000 1.200 153 G CA 0.309 45.389 45.100 -0.033 0.000 0.951 153 G HN 0.231 nan 8.290 nan 0.000 0.566 154 D N 0.465 120.777 120.400 -0.147 0.000 2.191 154 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 154 D C 2.429 178.470 176.300 -0.432 0.000 1.003 154 D CA 1.872 55.658 54.000 -0.356 0.000 0.867 154 D CB -0.082 40.373 40.800 -0.574 0.000 0.926 154 D HN 0.554 nan 8.370 nan 0.000 0.450 155 K N -0.322 119.940 120.400 -0.230 0.000 2.034 155 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 155 K C 2.143 178.802 176.600 0.098 0.000 1.051 155 K CA 1.316 57.592 56.287 -0.018 0.000 0.931 155 K CB -0.530 32.043 32.500 0.123 0.000 0.715 155 K HN 0.399 nan 8.250 nan 0.000 0.446 156 W N 1.282 122.549 121.300 -0.055 0.000 2.290 156 W HA -0.281 4.379 4.660 -0.000 0.000 0.318 156 W C 1.784 178.298 176.519 -0.009 0.000 1.248 156 W CA 2.089 59.416 57.345 -0.030 0.000 1.263 156 W CB -0.497 28.916 29.460 -0.078 0.000 1.147 156 W HN 0.200 nan 8.180 nan 0.000 0.494 157 G N 0.099 108.861 108.800 -0.063 0.000 2.456 157 G HA2 0.005 3.965 3.960 -0.000 0.000 0.213 157 G HA3 0.005 3.965 3.960 -0.000 0.000 0.213 157 G C 0.933 175.771 174.900 -0.103 0.000 1.215 157 G CA 0.696 45.701 45.100 -0.160 0.000 0.805 157 G HN 0.426 nan 8.290 nan 0.000 0.537 158 G N -0.377 108.418 108.800 -0.007 0.000 2.744 158 G HA2 0.424 4.383 3.960 -0.000 0.000 0.257 158 G HA3 0.424 4.383 3.960 -0.000 0.000 0.257 158 G C 0.622 175.582 174.900 0.100 0.000 1.244 158 G CA 0.363 45.568 45.100 0.174 0.000 0.916 158 G HN 0.605 nan 8.290 nan 0.000 0.564 159 G N -1.160 107.645 108.800 0.009 0.000 3.134 159 G HA2 0.365 4.325 3.960 -0.000 0.000 0.158 159 G HA3 0.365 4.325 3.960 -0.000 0.000 0.158 159 G C 1.300 175.831 174.900 -0.615 0.000 1.334 159 G CA 0.333 45.299 45.100 -0.223 0.000 1.001 159 G HN 0.712 nan 8.290 nan 0.000 0.600 160 K N -0.392 119.455 120.400 -0.922 0.000 2.228 160 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 160 K C 2.063 178.332 176.600 -0.551 0.000 1.045 160 K CA 1.710 57.306 56.287 -1.153 0.000 0.931 160 K CB -0.681 31.498 32.500 -0.535 0.000 0.727 160 K HN 0.105 nan 8.250 nan 0.000 0.458 161 V N 0.822 120.482 119.914 -0.423 0.000 2.453 161 V HA -0.249 3.870 4.120 -0.000 0.000 0.252 161 V C 1.542 177.342 176.094 -0.490 0.000 1.068 161 V CA 1.755 63.788 62.300 -0.444 0.000 1.070 161 V CB -0.670 30.806 31.823 -0.578 0.000 0.664 161 V HN 0.350 nan 8.190 nan 0.000 0.461 162 Y N -3.273 116.968 120.300 -0.099 0.000 2.478 162 Y HA 0.244 4.794 4.550 -0.000 0.000 0.261 162 Y C 1.237 177.232 175.900 0.158 0.000 1.127 162 Y CA -1.315 56.799 58.100 0.024 0.000 1.288 162 Y CB -0.328 38.155 38.460 0.039 0.000 1.084 162 Y HN 0.121 nan 8.280 nan 0.000 0.530 163 Y N 0.000 120.371 120.300 0.118 0.000 2.660 163 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 163 Y CA 0.000 58.153 58.100 0.088 0.000 1.940 163 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 163 Y HN 0.000 nan 8.280 nan 0.000 0.758