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 2c2v_1_F DATA FIRST_RESID 36 DATA SEQUENCE VKVPRNFRLL EELEEGQKGV GDGTVSWGLE DDEDMTLTRW TGMILGPPRT DATA SEQUENCE IYENRIYSLK IECGPKYPEA PPFVRFVTKI NMNGVNSSNG VVDPRAISVL DATA SEQUENCE AKWQNSYSIK VVLQELRRLM MSKENMKLPQ PPEGQCYSN 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.073 176.094 -0.034 0.000 1.182 36 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 36 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 37 K N 3.799 124.183 120.400 -0.026 0.000 2.361 37 K HA 0.269 4.588 4.320 -0.002 0.000 0.283 37 K C 0.180 176.776 176.600 -0.007 0.000 1.078 37 K CA -0.044 56.230 56.287 -0.021 0.000 1.041 37 K CB 1.173 33.669 32.500 -0.007 0.000 0.932 37 K HN 0.801 nan 8.250 nan 0.000 0.462 38 V N 6.446 126.354 119.914 -0.010 0.000 2.540 38 V HA 0.006 4.125 4.120 -0.002 0.000 0.297 38 V C -1.272 174.867 176.094 0.075 0.000 1.024 38 V CA -1.032 61.281 62.300 0.022 0.000 1.105 38 V CB -0.110 31.728 31.823 0.025 0.000 0.938 38 V HN 0.655 nan 8.190 nan 0.000 0.482 39 P HA 0.262 nan 4.420 nan 0.000 0.278 39 P C 0.802 178.205 177.300 0.172 0.000 1.258 39 P CA -0.775 62.425 63.100 0.165 0.000 0.811 39 P CB 0.996 32.822 31.700 0.209 0.000 1.063 40 R N 1.748 122.313 120.500 0.109 0.000 2.196 40 R HA -0.288 4.051 4.340 -0.002 0.000 0.244 40 R C 1.402 177.768 176.300 0.109 0.000 1.121 40 R CA 2.611 58.779 56.100 0.113 0.000 0.930 40 R CB -0.831 29.541 30.300 0.121 0.000 0.890 40 R HN 0.425 nan 8.270 nan 0.000 0.435 41 N N -0.477 118.230 118.700 0.012 0.000 2.364 41 N HA -0.138 4.601 4.740 -0.002 0.000 0.183 41 N C 1.514 176.955 175.510 -0.114 0.000 1.022 41 N CA 1.360 54.352 53.050 -0.096 0.000 0.883 41 N CB -0.270 38.048 38.487 -0.281 0.000 0.965 41 N HN 0.304 nan 8.380 nan 0.000 0.438 42 F N 0.541 120.542 119.950 0.084 0.000 2.446 42 F HA 0.208 4.734 4.527 -0.001 0.000 0.292 42 F C 2.237 178.085 175.800 0.080 0.000 1.096 42 F CA -0.034 58.011 58.000 0.075 0.000 1.438 42 F CB 0.005 39.035 39.000 0.050 0.000 1.107 42 F HN -0.177 nan 8.300 nan 0.000 0.546 43 R N 0.914 121.556 120.500 0.236 0.000 2.119 43 R HA -0.168 4.171 4.340 -0.002 0.000 0.246 43 R C 2.073 178.477 176.300 0.173 0.000 1.146 43 R CA 1.443 57.633 56.100 0.150 0.000 0.962 43 R CB -1.139 29.203 30.300 0.070 0.000 0.863 43 R HN 0.338 nan 8.270 nan 0.000 0.442 44 L N -0.285 121.066 121.223 0.214 0.000 2.131 44 L HA -0.129 4.210 4.340 -0.002 0.000 0.206 44 L C 2.181 179.245 176.870 0.323 0.000 1.087 44 L CA 0.412 55.420 54.840 0.281 0.000 0.767 44 L CB -0.387 41.914 42.059 0.403 0.000 0.917 44 L HN 0.061 nan 8.230 nan 0.000 0.441 45 L N -0.057 121.313 121.223 0.246 0.000 2.191 45 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 45 L C 2.382 179.393 176.870 0.234 0.000 1.103 45 L CA 1.652 56.631 54.840 0.232 0.000 0.769 45 L CB -0.599 41.564 42.059 0.174 0.000 0.908 45 L HN 0.253 nan 8.230 nan 0.000 0.438 46 E N -1.015 119.312 120.200 0.212 0.000 2.112 46 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 46 E C 2.012 178.747 176.600 0.224 0.000 0.979 46 E CA 0.663 57.175 56.400 0.187 0.000 0.814 46 E CB -0.065 29.721 29.700 0.143 0.000 0.762 46 E HN 0.500 nan 8.360 nan 0.000 0.460 47 E N 0.578 120.907 120.200 0.216 0.000 2.130 47 E HA -0.226 4.123 4.350 -0.002 0.000 0.196 47 E C 2.052 178.986 176.600 0.557 0.000 0.998 47 E CA 0.827 57.370 56.400 0.239 0.000 0.806 47 E CB -0.034 29.636 29.700 -0.051 0.000 0.738 47 E HN 0.130 nan 8.360 nan 0.000 0.459 48 L N 1.322 122.859 121.223 0.523 0.000 2.023 48 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 48 L C 1.940 179.011 176.870 0.335 0.000 1.073 48 L CA 1.793 56.966 54.840 0.554 0.000 0.745 48 L CB -0.283 42.052 42.059 0.460 0.000 0.900 48 L HN -0.053 nan 8.230 nan 0.000 0.435 49 E N -0.479 119.873 120.200 0.253 0.000 2.097 49 E HA -0.325 4.024 4.350 -0.002 0.000 0.196 49 E C 2.000 178.698 176.600 0.164 0.000 1.000 49 E CA 1.615 58.115 56.400 0.166 0.000 0.804 49 E CB -0.096 29.687 29.700 0.138 0.000 0.740 49 E HN 0.673 nan 8.360 nan 0.000 0.454 50 E N 0.122 120.474 120.200 0.253 0.000 2.072 50 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 50 E C 2.095 178.767 176.600 0.120 0.000 0.985 50 E CA 1.532 58.091 56.400 0.265 0.000 0.801 50 E CB -0.496 29.424 29.700 0.367 0.000 0.750 50 E HN 0.208 nan 8.360 nan 0.000 0.452 51 G N 0.731 109.604 108.800 0.121 0.000 2.476 51 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.218 51 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.218 51 G C 1.515 176.199 174.900 -0.360 0.000 1.164 51 G CA 1.173 45.879 45.100 -0.657 0.000 0.768 51 G HN 0.430 nan 8.290 nan 0.000 0.560 52 Q N 1.039 120.773 119.800 -0.110 0.000 2.061 52 Q HA -0.172 4.167 4.340 -0.002 0.000 0.204 52 Q C 2.489 178.428 176.000 -0.102 0.000 0.984 52 Q CA 1.663 57.406 55.803 -0.099 0.000 0.846 52 Q CB -0.499 28.219 28.738 -0.033 0.000 0.902 52 Q HN 0.680 nan 8.270 nan 0.000 0.421 53 K N 0.838 121.201 120.400 -0.061 0.000 1.978 53 K HA 0.032 4.351 4.320 -0.002 0.000 0.214 53 K C 0.973 177.516 176.600 -0.095 0.000 1.049 53 K CA 1.023 57.281 56.287 -0.050 0.000 0.939 53 K CB -0.589 31.909 32.500 -0.004 0.000 0.721 53 K HN 0.265 nan 8.250 nan 0.000 0.441 54 G N 0.879 109.595 108.800 -0.140 0.000 2.895 54 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.686 54 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.686 54 G C -0.311 174.582 174.900 -0.012 0.000 1.108 54 G CA -0.519 44.465 45.100 -0.192 0.000 0.761 54 G HN 0.322 nan 8.290 nan 0.000 0.611 55 V N 3.013 122.990 119.914 0.104 0.000 2.843 55 V HA 0.560 4.679 4.120 -0.002 0.000 0.305 55 V C 2.311 178.441 176.094 0.060 0.000 1.065 55 V CA 0.671 63.030 62.300 0.099 0.000 1.116 55 V CB 0.284 32.173 31.823 0.111 0.000 0.968 55 V HN 2.530 nan 8.190 nan 0.000 0.487 56 G N 3.581 112.407 108.800 0.044 0.000 2.901 56 G HA2 -0.319 3.640 3.960 -0.002 0.000 1.000 56 G HA3 -0.319 3.640 3.960 -0.002 0.000 1.000 56 G C 0.381 175.294 174.900 0.021 0.000 1.121 56 G CA 0.849 45.966 45.100 0.029 0.000 0.808 56 G HN 1.459 nan 8.290 nan 0.000 0.911 57 D N -0.860 119.553 120.400 0.021 0.000 2.074 57 D HA -0.027 4.612 4.640 -0.002 0.000 0.106 57 D C 0.825 177.139 176.300 0.022 0.000 1.039 57 D CA 1.210 55.223 54.000 0.022 0.000 0.453 57 D CB -0.682 40.136 40.800 0.030 0.000 0.872 57 D HN 1.358 nan 8.370 nan 0.000 0.386 58 G N -2.141 106.674 108.800 0.026 0.000 4.331 58 G HA2 0.229 4.188 3.960 -0.002 0.000 0.299 58 G HA3 0.229 4.188 3.960 -0.002 0.000 0.299 58 G C 0.770 175.693 174.900 0.038 0.000 1.158 58 G CA 0.454 45.566 45.100 0.021 0.000 0.916 58 G HN 0.610 nan 8.290 nan 0.000 0.553 59 T N 0.109 114.698 114.554 0.058 0.000 2.976 59 T HA 0.197 4.546 4.350 -0.002 0.000 0.257 59 T C 1.134 175.894 174.700 0.099 0.000 1.051 59 T CA 1.423 63.568 62.100 0.075 0.000 1.141 59 T CB -0.036 68.876 68.868 0.072 0.000 0.881 59 T HN 0.391 nan 8.240 nan 0.000 0.461 60 V N -1.613 118.375 119.914 0.123 0.000 3.126 60 V HA 0.919 5.038 4.120 -0.002 0.000 0.314 60 V C -0.589 175.618 176.094 0.188 0.000 1.138 60 V CA -0.765 61.638 62.300 0.172 0.000 1.034 60 V CB 1.839 33.796 31.823 0.223 0.000 1.075 60 V HN 0.065 nan 8.190 nan 0.000 0.442 61 S N 0.439 116.283 115.700 0.239 0.000 2.565 61 S HA 0.877 5.347 4.470 -0.002 0.000 0.269 61 S C -2.077 172.657 174.600 0.223 0.000 1.153 61 S CA -0.089 58.128 58.200 0.028 0.000 0.835 61 S CB 1.715 64.921 63.200 0.010 0.000 1.122 61 S HN 1.972 nan 8.310 nan 0.000 0.462 62 W N 0.927 122.286 121.300 0.098 0.000 3.057 62 W HA 0.769 5.428 4.660 -0.003 0.000 0.328 62 W C -0.504 176.161 176.519 0.243 0.000 1.232 62 W CA -0.140 57.297 57.345 0.154 0.000 1.187 62 W CB 0.088 29.622 29.460 0.124 0.000 1.417 62 W HN 1.185 nan 8.180 nan 0.000 0.569 63 G N 0.066 109.221 108.800 0.591 0.000 2.323 63 G HA2 0.390 4.349 3.960 -0.002 0.000 0.291 63 G HA3 0.390 4.349 3.960 -0.002 0.000 0.291 63 G C -2.465 172.505 174.900 0.117 0.000 1.278 63 G CA -1.177 44.129 45.100 0.344 0.000 0.860 63 G HN 0.902 nan 8.290 nan 0.000 0.504 64 L N 0.891 121.999 121.223 -0.191 0.000 2.276 64 L HA 0.352 4.691 4.340 -0.002 0.000 0.286 64 L C 1.626 178.337 176.870 -0.266 0.000 1.061 64 L CA -0.368 54.160 54.840 -0.521 0.000 0.807 64 L CB 1.637 43.363 42.059 -0.555 0.000 1.177 64 L HN 1.009 nan 8.230 nan 0.000 0.429 65 E N 1.788 121.839 120.200 -0.247 0.000 2.058 65 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 65 E C -0.077 176.441 176.600 -0.136 0.000 0.997 65 E CA 1.347 57.673 56.400 -0.124 0.000 0.801 65 E CB 0.345 29.988 29.700 -0.095 0.000 0.746 65 E HN 0.555 nan 8.360 nan 0.000 0.450 66 D N -0.133 120.152 120.400 -0.191 0.000 2.471 66 D HA -0.018 4.621 4.640 -0.002 0.000 0.245 66 D C -0.588 175.617 176.300 -0.158 0.000 1.116 66 D CA -0.521 53.391 54.000 -0.147 0.000 0.853 66 D CB 1.174 41.908 40.800 -0.110 0.000 1.123 66 D HN 0.050 nan 8.370 nan 0.000 0.540 67 D N 3.032 123.359 120.400 -0.122 0.000 2.370 67 D HA -0.112 4.527 4.640 -0.002 0.000 0.256 67 D C -0.021 176.227 176.300 -0.087 0.000 1.197 67 D CA 0.582 54.515 54.000 -0.112 0.000 0.922 67 D CB 0.091 40.840 40.800 -0.086 0.000 0.911 67 D HN 0.682 nan 8.370 nan 0.000 0.517 68 E N -1.011 119.136 120.200 -0.087 0.000 2.614 68 E HA -0.033 4.316 4.350 -0.002 0.000 0.192 68 E C -0.525 176.035 176.600 -0.066 0.000 0.930 68 E CA -0.452 55.911 56.400 -0.063 0.000 1.346 68 E CB -0.060 29.612 29.700 -0.048 0.000 1.252 68 E HN 0.014 nan 8.360 nan 0.000 0.647 69 D N 2.215 122.562 120.400 -0.089 0.000 2.661 69 D HA -0.100 4.539 4.640 -0.002 0.000 0.283 69 D C 1.060 177.314 176.300 -0.078 0.000 1.470 69 D CA 0.586 54.531 54.000 -0.092 0.000 1.126 69 D CB 0.303 41.026 40.800 -0.130 0.000 1.145 69 D HN 0.184 nan 8.370 nan 0.000 0.572 70 M N 1.648 121.216 119.600 -0.052 0.000 2.202 70 M HA -0.178 4.301 4.480 -0.002 0.000 0.262 70 M C 2.087 178.367 176.300 -0.034 0.000 1.063 70 M CA 1.592 56.868 55.300 -0.041 0.000 1.097 70 M CB -0.345 32.235 32.600 -0.032 0.000 1.382 70 M HN 0.475 nan 8.290 nan 0.000 0.413 71 T N -0.804 113.733 114.554 -0.028 0.000 3.113 71 T HA 0.018 4.367 4.350 -0.002 0.000 0.263 71 T C 0.792 175.506 174.700 0.023 0.000 1.143 71 T CA -0.053 62.043 62.100 -0.006 0.000 1.090 71 T CB -0.849 68.019 68.868 -0.000 0.000 0.922 71 T HN 0.470 nan 8.240 nan 0.000 0.521 72 L N 1.552 122.772 121.223 -0.004 0.000 4.046 72 L HA -0.183 4.156 4.340 -0.002 0.000 0.501 72 L C 1.154 178.109 176.870 0.142 0.000 1.119 72 L CA 0.441 55.290 54.840 0.016 0.000 0.674 72 L CB -2.404 39.757 42.059 0.170 0.000 1.299 72 L HN 0.287 nan 8.230 nan 0.000 0.764 73 T N -1.770 112.807 114.554 0.039 0.000 3.040 73 T HA 0.140 4.489 4.350 -0.002 0.000 0.252 73 T C 0.927 175.743 174.700 0.194 0.000 1.064 73 T CA 0.592 62.768 62.100 0.127 0.000 1.110 73 T CB 0.164 69.071 68.868 0.065 0.000 0.921 73 T HN 0.365 nan 8.240 nan 0.000 0.480 74 R N 0.183 120.655 120.500 -0.047 0.000 2.480 74 R HA 0.466 4.805 4.340 -0.002 0.000 0.306 74 R C -1.855 174.364 176.300 -0.136 0.000 0.958 74 R CA -0.618 55.486 56.100 0.006 0.000 0.861 74 R CB 1.621 31.888 30.300 -0.056 0.000 1.171 74 R HN 0.160 nan 8.270 nan 0.000 0.445 75 W N 0.337 121.628 121.300 -0.015 0.000 2.950 75 W HA 0.399 5.058 4.660 -0.003 0.000 0.340 75 W C -0.296 176.237 176.519 0.024 0.000 1.139 75 W CA -0.502 56.854 57.345 0.019 0.000 1.188 75 W CB 2.041 31.515 29.460 0.024 0.000 1.426 75 W HN 0.242 nan 8.180 nan 0.000 0.531 76 T N 1.506 116.212 114.554 0.255 0.000 2.824 76 T HA 0.695 5.044 4.350 -0.002 0.000 0.280 76 T C 0.148 174.992 174.700 0.240 0.000 0.995 76 T CA -0.400 61.807 62.100 0.177 0.000 1.009 76 T CB 1.167 70.110 68.868 0.125 0.000 0.955 76 T HN 0.597 nan 8.240 nan 0.000 0.452 77 G N 1.890 110.789 108.800 0.165 0.000 2.644 77 G HA2 0.759 4.718 3.960 -0.002 0.000 0.307 77 G HA3 0.759 4.718 3.960 -0.002 0.000 0.307 77 G C -1.309 173.663 174.900 0.121 0.000 1.250 77 G CA -0.548 44.661 45.100 0.182 0.000 0.996 77 G HN 0.573 nan 8.290 nan 0.000 0.489 78 M N 0.354 120.037 119.600 0.138 0.000 2.484 78 M HA 0.593 5.072 4.480 -0.002 0.000 0.289 78 M C -1.999 174.387 176.300 0.143 0.000 1.206 78 M CA -0.659 54.716 55.300 0.125 0.000 0.892 78 M CB 2.112 34.770 32.600 0.096 0.000 1.712 78 M HN 0.428 nan 8.290 nan 0.000 0.462 79 I N 4.984 125.666 120.570 0.186 0.000 2.571 79 I HA 0.217 4.386 4.170 -0.002 0.000 0.286 79 I C -0.869 175.400 176.117 0.254 0.000 1.134 79 I CA -0.845 60.573 61.300 0.198 0.000 1.052 79 I CB 2.139 40.255 38.000 0.193 0.000 1.237 79 I HN 0.462 nan 8.210 nan 0.000 0.435 80 L N 4.966 126.297 121.223 0.181 0.000 2.477 80 L HA 0.177 4.516 4.340 -0.002 0.000 0.272 80 L C 1.271 178.280 176.870 0.230 0.000 1.157 80 L CA 0.519 55.466 54.840 0.178 0.000 0.889 80 L CB 0.192 42.320 42.059 0.115 0.000 1.158 80 L HN 0.734 nan 8.230 nan 0.000 0.473 81 G N 6.602 115.581 108.800 0.298 0.000 2.093 81 G HA2 0.027 3.986 3.960 -0.002 0.000 0.250 81 G HA3 0.027 3.986 3.960 -0.002 0.000 0.250 81 G C -2.241 172.780 174.900 0.201 0.000 1.056 81 G CA -0.473 44.821 45.100 0.323 0.000 0.916 81 G HN 0.473 nan 8.290 nan 0.000 0.421 82 P HA 0.237 nan 4.420 nan 0.000 0.278 82 P C -2.497 174.880 177.300 0.127 0.000 1.238 82 P CA -1.812 61.364 63.100 0.127 0.000 0.794 82 P CB 1.168 32.927 31.700 0.099 0.000 0.955 83 P HA 0.119 nan 4.420 nan 0.000 0.275 83 P C 0.413 177.755 177.300 0.071 0.000 1.228 83 P CA 0.176 63.321 63.100 0.076 0.000 0.786 83 P CB 0.584 32.318 31.700 0.056 0.000 0.927 84 R N -2.659 117.876 120.500 0.060 0.000 3.218 84 R HA -0.084 4.255 4.340 -0.002 0.000 0.397 84 R C 0.896 177.229 176.300 0.055 0.000 0.440 84 R CA 1.656 57.785 56.100 0.048 0.000 1.454 84 R CB -3.230 27.097 30.300 0.044 0.000 1.907 84 R HN 0.711 nan 8.270 nan 0.000 0.306 85 T N -0.652 113.957 114.554 0.093 0.000 2.816 85 T HA 0.410 4.759 4.350 -0.002 0.000 0.282 85 T C 1.440 176.145 174.700 0.009 0.000 0.993 85 T CA -0.238 61.924 62.100 0.102 0.000 0.994 85 T CB 0.970 70.023 68.868 0.309 0.000 1.025 85 T HN 0.057 nan 8.240 nan 0.000 0.529 86 I N 0.754 121.229 120.570 -0.158 0.000 2.567 86 I HA -0.002 4.167 4.170 -0.002 0.000 0.257 86 I C 1.046 177.040 176.117 -0.205 0.000 1.184 86 I CA 0.610 61.754 61.300 -0.260 0.000 1.451 86 I CB -1.144 36.580 38.000 -0.460 0.000 1.089 86 I HN 0.722 nan 8.210 nan 0.000 0.441 87 Y N 0.401 120.752 120.300 0.085 0.000 2.495 87 Y HA 0.234 4.783 4.550 -0.002 0.000 0.293 87 Y C 1.014 177.008 175.900 0.157 0.000 1.186 87 Y CA -0.429 57.772 58.100 0.169 0.000 1.266 87 Y CB -0.651 37.915 38.460 0.178 0.000 1.101 87 Y HN 0.194 nan 8.280 nan 0.000 0.517 88 E N 1.641 121.955 120.200 0.189 0.000 2.344 88 E HA 0.038 4.387 4.350 -0.002 0.000 0.270 88 E C -0.317 176.357 176.600 0.122 0.000 1.021 88 E CA -0.245 56.247 56.400 0.153 0.000 0.887 88 E CB 0.171 29.924 29.700 0.088 0.000 0.997 88 E HN 0.294 nan 8.360 nan 0.000 0.429 89 N N 3.098 121.870 118.700 0.121 0.000 2.648 89 N HA -0.191 4.548 4.740 -0.002 0.000 0.265 89 N C -1.519 174.020 175.510 0.047 0.000 1.100 89 N CA 0.733 53.830 53.050 0.079 0.000 0.715 89 N CB -0.693 37.823 38.487 0.049 0.000 0.881 89 N HN 0.531 nan 8.380 nan 0.000 0.548 90 R N 0.383 120.914 120.500 0.051 0.000 2.574 90 R HA 0.461 4.800 4.340 -0.002 0.000 0.288 90 R C -0.336 175.818 176.300 -0.244 0.000 1.004 90 R CA -0.886 55.131 56.100 -0.139 0.000 0.895 90 R CB 1.463 31.654 30.300 -0.182 0.000 1.191 90 R HN 0.145 nan 8.270 nan 0.000 0.444 91 I N 3.942 124.367 120.570 -0.241 0.000 2.352 91 I HA 0.202 4.371 4.170 -0.002 0.000 0.290 91 I C -0.531 175.477 176.117 -0.182 0.000 1.036 91 I CA -0.003 61.231 61.300 -0.110 0.000 1.336 91 I CB 0.304 38.284 38.000 -0.032 0.000 1.407 91 I HN 0.356 nan 8.210 nan 0.000 0.497 92 Y N 3.690 124.076 120.300 0.143 0.000 2.420 92 Y HA 0.584 5.131 4.550 -0.005 0.000 0.334 92 Y C 0.486 176.487 175.900 0.167 0.000 1.094 92 Y CA -0.599 57.630 58.100 0.214 0.000 1.126 92 Y CB 1.724 40.419 38.460 0.392 0.000 1.217 92 Y HN 0.410 nan 8.280 nan 0.000 0.462 93 S N 2.487 118.382 115.700 0.325 0.000 2.532 93 S HA 0.785 5.254 4.470 -0.002 0.000 0.301 93 S C -1.229 173.440 174.600 0.116 0.000 1.083 93 S CA -0.663 57.644 58.200 0.178 0.000 1.025 93 S CB 1.020 64.306 63.200 0.145 0.000 1.056 93 S HN 0.400 nan 8.310 nan 0.000 0.494 94 L N 2.054 123.290 121.223 0.022 0.000 2.354 94 L HA 0.603 4.942 4.340 -0.002 0.000 0.264 94 L C -0.361 176.503 176.870 -0.010 0.000 1.008 94 L CA -0.580 54.205 54.840 -0.092 0.000 0.819 94 L CB 1.474 43.359 42.059 -0.290 0.000 1.339 94 L HN 0.401 nan 8.230 nan 0.000 0.420 95 K N 1.863 122.254 120.400 -0.016 0.000 2.274 95 K HA 0.764 5.083 4.320 -0.002 0.000 0.262 95 K C -1.367 175.247 176.600 0.023 0.000 0.961 95 K CA -0.408 55.894 56.287 0.025 0.000 0.833 95 K CB 1.575 34.093 32.500 0.030 0.000 1.102 95 K HN 0.368 nan 8.250 nan 0.000 0.436 96 I N 1.894 122.507 120.570 0.072 0.000 2.569 96 I HA 0.260 4.429 4.170 -0.002 0.000 0.296 96 I C -0.465 175.714 176.117 0.103 0.000 1.028 96 I CA -0.546 60.785 61.300 0.052 0.000 1.082 96 I CB 2.018 40.027 38.000 0.015 0.000 1.264 96 I HN 0.548 nan 8.210 nan 0.000 0.429 97 E N 5.313 125.562 120.200 0.082 0.000 2.234 97 E HA 0.466 4.815 4.350 -0.002 0.000 0.266 97 E C -1.750 174.867 176.600 0.027 0.000 0.877 97 E CA -0.648 55.820 56.400 0.114 0.000 0.758 97 E CB 1.791 31.562 29.700 0.118 0.000 1.170 97 E HN 0.673 nan 8.360 nan 0.000 0.415 98 C N 4.329 123.615 119.300 -0.023 0.000 2.265 98 C HA 0.567 5.026 4.460 -0.002 0.000 0.332 98 C C 1.072 176.067 174.990 0.008 0.000 1.248 98 C CA -0.405 58.514 59.018 -0.164 0.000 1.727 98 C CB -0.218 27.296 27.740 -0.377 0.000 2.348 98 C HN 0.786 nan 8.230 nan 0.000 0.519 99 G N 4.491 113.300 108.800 0.016 0.000 2.712 99 G HA2 0.284 4.243 3.960 -0.002 0.000 0.258 99 G HA3 0.284 4.243 3.960 -0.002 0.000 0.258 99 G C -0.673 174.270 174.900 0.072 0.000 1.241 99 G CA -0.442 44.698 45.100 0.066 0.000 0.923 99 G HN 0.515 nan 8.290 nan 0.000 0.548 100 P HA -0.033 nan 4.420 nan 0.000 0.219 100 P C 0.821 178.159 177.300 0.063 0.000 1.150 100 P CA 1.080 64.216 63.100 0.061 0.000 0.814 100 P CB 0.195 31.923 31.700 0.047 0.000 0.787 101 K N -0.599 119.831 120.400 0.049 0.000 2.706 101 K HA -0.002 4.317 4.320 -0.002 0.000 0.217 101 K C 0.553 177.204 176.600 0.085 0.000 1.019 101 K CA -0.243 56.073 56.287 0.049 0.000 1.181 101 K CB -0.885 31.627 32.500 0.020 0.000 0.940 101 K HN 0.271 nan 8.250 nan 0.000 0.491 102 Y N 0.720 121.003 120.300 -0.029 0.000 2.307 102 Y HA 0.158 4.708 4.550 -0.001 0.000 0.324 102 Y C -2.038 173.883 175.900 0.034 0.000 1.238 102 Y CA -2.379 55.701 58.100 -0.034 0.000 1.280 102 Y CB 1.170 39.570 38.460 -0.100 0.000 1.248 102 Y HN -0.061 nan 8.280 nan 0.000 0.508 103 P HA 0.043 nan 4.420 nan 0.000 0.255 103 P C 0.604 177.960 177.300 0.093 0.000 1.248 103 P CA 0.474 63.338 63.100 -0.395 0.000 0.807 103 P CB 0.478 31.820 31.700 -0.597 0.000 1.150 104 E N 0.681 120.913 120.200 0.053 0.000 2.058 104 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 104 E C 1.133 177.839 176.600 0.175 0.000 0.997 104 E CA 0.986 57.449 56.400 0.105 0.000 0.801 104 E CB -0.803 28.923 29.700 0.042 0.000 0.746 104 E HN 0.205 nan 8.360 nan 0.000 0.450 105 A N 1.801 124.635 122.820 0.024 0.000 2.282 105 A HA 0.463 4.782 4.320 -0.002 0.000 0.319 105 A C -2.378 174.793 177.584 -0.688 0.000 1.121 105 A CA -1.598 50.306 52.037 -0.221 0.000 0.836 105 A CB 0.329 19.211 19.000 -0.197 0.000 1.146 105 A HN -0.103 nan 8.150 nan 0.000 0.494 106 P HA 0.199 nan 4.420 nan 0.000 0.267 106 P C -2.586 174.192 177.300 -0.870 0.000 1.200 106 P CA -0.471 61.708 63.100 -1.535 0.000 0.772 106 P CB -0.213 30.904 31.700 -0.972 0.000 0.855 107 P HA 0.388 nan 4.420 nan 0.000 0.284 107 P C -0.863 176.177 177.300 -0.433 0.000 1.287 107 P CA -0.678 62.093 63.100 -0.549 0.000 0.824 107 P CB 0.843 32.227 31.700 -0.528 0.000 1.180 108 F N -0.481 119.343 119.950 -0.211 0.000 2.404 108 F HA 0.351 4.877 4.527 -0.002 0.000 0.345 108 F C 0.184 175.903 175.800 -0.134 0.000 1.110 108 F CA -0.467 57.447 58.000 -0.144 0.000 1.130 108 F CB 1.342 40.276 39.000 -0.109 0.000 1.129 108 F HN -0.115 nan 8.300 nan 0.000 0.500 109 V N 4.663 124.634 119.914 0.095 0.000 2.483 109 V HA 0.540 4.659 4.120 -0.002 0.000 0.297 109 V C -0.536 175.550 176.094 -0.012 0.000 1.027 109 V CA -0.903 61.392 62.300 -0.009 0.000 0.855 109 V CB 1.606 33.385 31.823 -0.074 0.000 0.995 109 V HN 0.791 nan 8.190 nan 0.000 0.424 110 R N 3.195 123.672 120.500 -0.039 0.000 2.807 110 R HA 0.679 5.018 4.340 -0.002 0.000 0.276 110 R C -1.803 174.461 176.300 -0.061 0.000 0.979 110 R CA -0.697 55.389 56.100 -0.023 0.000 0.928 110 R CB 1.828 32.123 30.300 -0.009 0.000 1.191 110 R HN 0.378 nan 8.270 nan 0.000 0.471 111 F N 2.183 122.153 119.950 0.033 0.000 2.424 111 F HA 0.219 4.747 4.527 0.002 0.000 0.356 111 F C 1.097 177.032 175.800 0.225 0.000 1.110 111 F CA -0.181 57.905 58.000 0.144 0.000 1.161 111 F CB 1.860 40.975 39.000 0.191 0.000 1.115 111 F HN 0.334 nan 8.300 nan 0.000 0.507 112 V N 1.464 121.641 119.914 0.438 0.000 2.403 112 V HA -0.077 4.042 4.120 -0.002 0.000 0.239 112 V C 1.001 177.371 176.094 0.459 0.000 1.041 112 V CA 0.934 63.462 62.300 0.380 0.000 1.051 112 V CB -0.338 31.618 31.823 0.221 0.000 0.704 112 V HN 0.697 nan 8.190 nan 0.000 0.472 113 T N 2.043 116.835 114.554 0.396 0.000 2.937 113 T HA 0.067 4.416 4.350 -0.002 0.000 0.316 113 T C 0.153 175.035 174.700 0.304 0.000 1.079 113 T CA 0.356 62.641 62.100 0.309 0.000 1.131 113 T CB 0.218 69.314 68.868 0.379 0.000 1.000 113 T HN 0.224 nan 8.240 nan 0.000 0.549 114 K N 1.962 122.355 120.400 -0.010 0.000 2.154 114 K HA 0.652 4.971 4.320 -0.002 0.000 0.264 114 K C -0.294 176.316 176.600 0.017 0.000 1.008 114 K CA -0.471 55.616 56.287 -0.333 0.000 0.937 114 K CB 1.106 33.307 32.500 -0.498 0.000 1.002 114 K HN 0.508 nan 8.250 nan 0.000 0.469 115 I N 1.420 122.009 120.570 0.031 0.000 2.771 115 I HA 0.037 4.206 4.170 -0.002 0.000 0.291 115 I C -1.839 174.267 176.117 -0.020 0.000 1.527 115 I CA -0.640 60.644 61.300 -0.027 0.000 1.024 115 I CB 2.211 39.943 38.000 -0.447 0.000 1.388 115 I HN 0.525 nan 8.210 nan 0.000 0.447 116 N N 8.139 126.864 118.700 0.042 0.000 2.546 116 N HA 0.526 5.265 4.740 -0.002 0.000 0.238 116 N C -1.547 174.002 175.510 0.066 0.000 0.984 116 N CA -0.189 52.887 53.050 0.043 0.000 0.935 116 N CB 0.831 39.341 38.487 0.038 0.000 1.122 116 N HN 0.636 nan 8.380 nan 0.000 0.510 117 M N 1.806 121.400 119.600 -0.010 0.000 2.591 117 M HA 0.440 4.919 4.480 -0.002 0.000 0.306 117 M C -0.595 175.707 176.300 0.003 0.000 1.190 117 M CA -0.864 54.429 55.300 -0.012 0.000 0.889 117 M CB 1.409 33.925 32.600 -0.140 0.000 1.728 117 M HN 0.310 nan 8.290 nan 0.000 0.458 118 N N 1.109 119.819 118.700 0.018 0.000 2.458 118 N HA 0.181 4.920 4.740 -0.002 0.000 0.258 118 N C 0.545 176.064 175.510 0.014 0.000 1.219 118 N CA 1.465 54.525 53.050 0.017 0.000 0.902 118 N CB 0.832 39.331 38.487 0.020 0.000 1.076 118 N HN 0.969 nan 8.380 nan 0.000 0.455 119 G N 0.577 109.388 108.800 0.019 0.000 2.141 119 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.231 119 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.231 119 G C -0.254 174.669 174.900 0.038 0.000 0.984 119 G CA -0.252 44.865 45.100 0.027 0.000 0.660 119 G HN 0.461 nan 8.290 nan 0.000 0.525 120 V N 1.727 121.655 119.914 0.024 0.000 2.311 120 V HA 0.371 4.490 4.120 -0.002 0.000 0.275 120 V C 0.694 176.789 176.094 0.001 0.000 1.022 120 V CA -1.319 60.995 62.300 0.023 0.000 0.830 120 V CB 1.446 33.261 31.823 -0.013 0.000 1.012 120 V HN 0.401 nan 8.190 nan 0.000 0.452 121 N N 3.329 122.016 118.700 -0.021 0.000 2.386 121 N HA -0.090 4.649 4.740 -0.002 0.000 0.273 121 N C 1.536 177.009 175.510 -0.062 0.000 1.331 121 N CA 0.863 53.885 53.050 -0.047 0.000 0.891 121 N CB 1.195 39.639 38.487 -0.071 0.000 1.139 121 N HN 0.854 nan 8.380 nan 0.000 0.487 122 S N 1.762 117.467 115.700 0.009 0.000 2.481 122 S HA -0.094 4.375 4.470 -0.002 0.000 0.231 122 S C 1.476 176.159 174.600 0.138 0.000 0.996 122 S CA 1.128 59.378 58.200 0.085 0.000 0.942 122 S CB -0.060 63.184 63.200 0.073 0.000 0.768 122 S HN 0.551 nan 8.310 nan 0.000 0.520 123 S N 2.028 117.763 115.700 0.058 0.000 2.503 123 S HA 0.119 4.588 4.470 -0.002 0.000 0.215 123 S C 1.126 175.688 174.600 -0.063 0.000 1.003 123 S CA 0.189 58.443 58.200 0.090 0.000 0.910 123 S CB -0.359 62.892 63.200 0.086 0.000 0.790 123 S HN 0.779 nan 8.310 nan 0.000 0.514 124 N N 0.724 119.225 118.700 -0.332 0.000 2.181 124 N HA 0.338 5.077 4.740 -0.002 0.000 0.207 124 N C 1.054 176.019 175.510 -0.909 0.000 1.182 124 N CA 0.441 53.202 53.050 -0.482 0.000 0.893 124 N CB -0.142 38.219 38.487 -0.210 0.000 1.032 124 N HN 0.440 nan 8.380 nan 0.000 0.513 125 G N -0.109 108.062 108.800 -1.048 0.000 2.137 125 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.237 125 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.237 125 G C -0.416 174.392 174.900 -0.154 0.000 1.002 125 G CA 0.171 44.817 45.100 -0.756 0.000 0.702 125 G HN 0.257 nan 8.290 nan 0.000 0.515 126 V N 0.651 120.479 119.914 -0.143 0.000 2.614 126 V HA 0.373 4.492 4.120 -0.002 0.000 0.291 126 V C 1.178 177.292 176.094 0.035 0.000 1.049 126 V CA -0.432 61.851 62.300 -0.028 0.000 1.038 126 V CB 1.742 33.543 31.823 -0.036 0.000 0.980 126 V HN 0.250 nan 8.190 nan 0.000 0.481 127 V N 4.487 124.444 119.914 0.072 0.000 2.455 127 V HA 0.139 4.258 4.120 -0.002 0.000 0.273 127 V C 0.212 176.337 176.094 0.052 0.000 1.045 127 V CA -0.377 61.972 62.300 0.082 0.000 0.976 127 V CB 1.357 33.225 31.823 0.076 0.000 0.993 127 V HN 0.967 nan 8.190 nan 0.000 0.475 128 D N 8.077 128.503 120.400 0.043 0.000 2.317 128 D HA 0.209 4.848 4.640 -0.002 0.000 0.252 128 D C -1.180 175.136 176.300 0.027 0.000 1.174 128 D CA -2.100 51.920 54.000 0.034 0.000 0.866 128 D CB 1.770 42.587 40.800 0.028 0.000 1.127 128 D HN 0.304 nan 8.370 nan 0.000 0.467 129 P HA 0.009 nan 4.420 nan 0.000 0.245 129 P C 0.644 177.957 177.300 0.021 0.000 1.212 129 P CA 0.101 63.208 63.100 0.011 0.000 0.774 129 P CB 0.335 32.023 31.700 -0.020 0.000 0.999 130 R N 0.265 120.778 120.500 0.021 0.000 2.189 130 R HA 0.070 4.409 4.340 -0.002 0.000 0.223 130 R C 1.825 178.141 176.300 0.026 0.000 1.092 130 R CA 1.327 57.441 56.100 0.023 0.000 0.989 130 R CB -0.470 29.841 30.300 0.020 0.000 0.876 130 R HN 0.169 nan 8.270 nan 0.000 0.457 131 A N 1.025 123.860 122.820 0.026 0.000 2.390 131 A HA 0.212 4.531 4.320 -0.002 0.000 0.232 131 A C 0.821 178.420 177.584 0.026 0.000 1.233 131 A CA -0.340 51.712 52.037 0.024 0.000 0.907 131 A CB 0.455 19.469 19.000 0.023 0.000 0.967 131 A HN 0.250 nan 8.150 nan 0.000 0.512 132 I N 0.331 120.919 120.570 0.031 0.000 2.495 132 I HA 0.224 4.393 4.170 -0.002 0.000 0.277 132 I C 1.204 177.343 176.117 0.036 0.000 1.045 132 I CA 0.301 61.618 61.300 0.029 0.000 1.135 132 I CB 0.991 39.006 38.000 0.025 0.000 1.241 132 I HN 0.276 nan 8.210 nan 0.000 0.469 133 S N 5.439 121.156 115.700 0.028 0.000 2.472 133 S HA -0.324 4.145 4.470 -0.002 0.000 0.292 133 S C 1.657 176.296 174.600 0.066 0.000 1.175 133 S CA 2.206 60.428 58.200 0.037 0.000 1.249 133 S CB -1.179 62.028 63.200 0.011 0.000 1.208 133 S HN 0.667 nan 8.310 nan 0.000 0.442 134 V N 1.731 121.658 119.914 0.021 0.000 2.688 134 V HA -0.044 4.075 4.120 -0.002 0.000 0.256 134 V C 2.064 178.321 176.094 0.271 0.000 1.084 134 V CA 2.070 64.377 62.300 0.012 0.000 1.103 134 V CB -0.650 31.060 31.823 -0.189 0.000 0.688 134 V HN 0.623 nan 8.190 nan 0.000 0.480 135 L N -0.759 120.600 121.223 0.227 0.000 2.425 135 L HA 0.324 4.663 4.340 -0.002 0.000 0.215 135 L C 2.594 179.576 176.870 0.187 0.000 1.065 135 L CA 0.931 55.935 54.840 0.274 0.000 0.842 135 L CB -0.929 41.193 42.059 0.104 0.000 1.033 135 L HN 0.161 nan 8.230 nan 0.000 0.474 136 A N 0.101 122.993 122.820 0.120 0.000 2.084 136 A HA -0.125 4.194 4.320 -0.002 0.000 0.221 136 A C 1.393 179.054 177.584 0.128 0.000 1.161 136 A CA 1.549 53.644 52.037 0.097 0.000 0.653 136 A CB -0.179 18.858 19.000 0.061 0.000 0.802 136 A HN 0.236 nan 8.150 nan 0.000 0.457 137 K N -0.983 119.529 120.400 0.187 0.000 3.278 137 K HA 0.071 4.390 4.320 -0.002 0.000 0.200 137 K C -0.349 176.389 176.600 0.230 0.000 1.107 137 K CA -0.596 55.784 56.287 0.155 0.000 0.923 137 K CB -0.060 32.508 32.500 0.113 0.000 0.787 137 K HN 0.648 nan 8.250 nan 0.000 0.481 138 W N 1.997 123.338 121.300 0.067 0.000 2.055 138 W HA -0.046 4.613 4.660 -0.002 0.000 0.356 138 W C -0.403 176.040 176.519 -0.127 0.000 1.331 138 W CA 1.139 58.534 57.345 0.082 0.000 1.364 138 W CB 0.571 30.046 29.460 0.025 0.000 1.274 138 W HN 0.333 nan 8.180 nan 0.000 0.645 139 Q N 1.520 120.489 119.800 -1.385 0.000 2.593 139 Q HA 0.024 4.363 4.340 -0.002 0.000 0.242 139 Q C 0.361 175.453 176.000 -1.514 0.000 0.944 139 Q CA 0.063 55.102 55.803 -1.273 0.000 1.041 139 Q CB 0.195 27.977 28.738 -1.592 0.000 1.588 139 Q HN 0.596 nan 8.270 nan 0.000 0.464 140 N N 1.139 119.397 118.700 -0.736 0.000 2.580 140 N HA -0.227 4.512 4.740 -0.002 0.000 0.193 140 N C 0.349 175.576 175.510 -0.470 0.000 1.075 140 N CA 1.737 54.526 53.050 -0.435 0.000 0.921 140 N CB 0.242 38.582 38.487 -0.244 0.000 0.950 140 N HN 0.514 nan 8.380 nan 0.000 0.449 141 S N -2.269 113.030 115.700 -0.667 0.000 2.687 141 S HA 0.134 4.603 4.470 -0.002 0.000 0.247 141 S C 0.245 174.686 174.600 -0.265 0.000 1.050 141 S CA -0.898 57.075 58.200 -0.379 0.000 1.063 141 S CB -0.434 62.592 63.200 -0.289 0.000 1.039 141 S HN 0.287 nan 8.310 nan 0.000 0.580 142 Y N 3.600 123.545 120.300 -0.590 0.000 2.945 142 Y HA 0.137 4.686 4.550 -0.001 0.000 0.350 142 Y C 1.307 177.021 175.900 -0.310 0.000 1.279 142 Y CA 0.470 58.190 58.100 -0.633 0.000 1.475 142 Y CB 0.185 37.884 38.460 -1.268 0.000 1.330 142 Y HN 0.546 nan 8.280 nan 0.000 0.661 143 S N -0.655 115.141 115.700 0.160 0.000 2.672 143 S HA 0.353 4.822 4.470 -0.002 0.000 0.271 143 S C 0.005 174.646 174.600 0.070 0.000 1.171 143 S CA -0.896 57.408 58.200 0.172 0.000 0.817 143 S CB 0.590 63.739 63.200 -0.086 0.000 1.150 143 S HN 0.586 nan 8.310 nan 0.000 0.478 144 I N 1.540 121.987 120.570 -0.205 0.000 2.286 144 I HA -0.123 4.046 4.170 -0.002 0.000 0.248 144 I C 2.690 178.493 176.117 -0.523 0.000 1.115 144 I CA 1.659 62.707 61.300 -0.421 0.000 1.392 144 I CB -0.293 37.287 38.000 -0.699 0.000 1.065 144 I HN 0.833 nan 8.210 nan 0.000 0.418 145 K N 1.287 121.173 120.400 -0.857 0.000 2.032 145 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 145 K C 2.103 178.528 176.600 -0.291 0.000 1.048 145 K CA 1.750 57.588 56.287 -0.748 0.000 0.927 145 K CB -0.133 31.847 32.500 -0.868 0.000 0.712 145 K HN 0.124 nan 8.250 nan 0.000 0.441 146 V N 1.325 121.096 119.914 -0.238 0.000 2.287 146 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 146 V C 2.460 178.467 176.094 -0.144 0.000 1.053 146 V CA 1.816 64.010 62.300 -0.177 0.000 1.027 146 V CB -0.288 31.390 31.823 -0.240 0.000 0.646 146 V HN 0.220 nan 8.190 nan 0.000 0.447 147 V N -0.219 119.635 119.914 -0.099 0.000 2.427 147 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 147 V C 2.294 178.344 176.094 -0.073 0.000 1.051 147 V CA 1.722 63.987 62.300 -0.057 0.000 1.048 147 V CB -0.705 31.119 31.823 0.002 0.000 0.666 147 V HN 0.437 nan 8.190 nan 0.000 0.456 148 L N -0.292 120.883 121.223 -0.080 0.000 1.971 148 L HA -0.314 4.025 4.340 -0.002 0.000 0.215 148 L C 2.755 179.613 176.870 -0.019 0.000 1.072 148 L CA 2.110 56.928 54.840 -0.037 0.000 0.758 148 L CB -0.913 41.160 42.059 0.024 0.000 0.889 148 L HN 0.315 nan 8.230 nan 0.000 0.433 149 Q N -0.492 119.295 119.800 -0.021 0.000 2.112 149 Q HA -0.237 4.102 4.340 -0.002 0.000 0.206 149 Q C 2.299 178.278 176.000 -0.035 0.000 0.987 149 Q CA 1.471 57.266 55.803 -0.013 0.000 0.858 149 Q CB -0.119 28.608 28.738 -0.017 0.000 0.905 149 Q HN 0.356 nan 8.270 nan 0.000 0.420 150 E N 0.666 120.827 120.200 -0.065 0.000 2.077 150 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 150 E C 2.006 178.579 176.600 -0.045 0.000 0.989 150 E CA 0.821 57.180 56.400 -0.068 0.000 0.800 150 E CB -0.209 29.434 29.700 -0.096 0.000 0.746 150 E HN 0.373 nan 8.360 nan 0.000 0.452 151 L N 0.121 121.323 121.223 -0.036 0.000 2.012 151 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 151 L C 2.803 179.649 176.870 -0.039 0.000 1.073 151 L CA 1.456 56.285 54.840 -0.020 0.000 0.748 151 L CB -0.318 41.734 42.059 -0.011 0.000 0.891 151 L HN 0.096 nan 8.230 nan 0.000 0.431 152 R N -0.209 120.276 120.500 -0.026 0.000 2.073 152 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 152 R C 2.416 178.695 176.300 -0.035 0.000 1.134 152 R CA 1.361 57.444 56.100 -0.030 0.000 0.952 152 R CB -0.006 30.300 30.300 0.010 0.000 0.850 152 R HN 0.106 nan 8.270 nan 0.000 0.433 153 R N 0.430 120.915 120.500 -0.024 0.000 2.105 153 R HA -0.086 4.253 4.340 -0.002 0.000 0.239 153 R C 2.149 178.437 176.300 -0.020 0.000 1.135 153 R CA 1.146 57.236 56.100 -0.017 0.000 0.967 153 R CB -0.785 29.503 30.300 -0.020 0.000 0.861 153 R HN 0.264 nan 8.270 nan 0.000 0.442 154 L N -0.471 120.731 121.223 -0.034 0.000 2.127 154 L HA -0.175 4.164 4.340 -0.002 0.000 0.211 154 L C 2.167 179.004 176.870 -0.055 0.000 1.089 154 L CA 1.265 56.084 54.840 -0.035 0.000 0.757 154 L CB -0.250 41.788 42.059 -0.035 0.000 0.899 154 L HN 0.225 nan 8.230 nan 0.000 0.434 155 M N -1.595 117.929 119.600 -0.127 0.000 2.319 155 M HA -0.171 4.308 4.480 -0.002 0.000 0.265 155 M C 1.967 178.295 176.300 0.047 0.000 1.068 155 M CA 1.492 56.655 55.300 -0.229 0.000 1.118 155 M CB -0.048 32.245 32.600 -0.510 0.000 1.395 155 M HN 0.194 nan 8.290 nan 0.000 0.435 156 M N -0.448 119.173 119.600 0.035 0.000 2.686 156 M HA -0.031 4.448 4.480 -0.002 0.000 0.246 156 M C 1.163 177.499 176.300 0.061 0.000 1.096 156 M CA 0.184 55.525 55.300 0.069 0.000 1.076 156 M CB -0.343 32.284 32.600 0.046 0.000 1.504 156 M HN 0.221 nan 8.290 nan 0.000 0.524 157 S N 0.732 116.463 115.700 0.052 0.000 2.646 157 S HA 0.207 4.676 4.470 -0.002 0.000 0.273 157 S C 0.991 175.621 174.600 0.050 0.000 1.168 157 S CA -0.529 57.694 58.200 0.039 0.000 1.013 157 S CB 0.932 64.146 63.200 0.023 0.000 1.098 157 S HN 0.372 nan 8.310 nan 0.000 0.544 158 K N -0.251 120.171 120.400 0.036 0.000 2.356 158 K HA 0.332 4.651 4.320 -0.002 0.000 0.195 158 K C 0.995 177.618 176.600 0.037 0.000 1.037 158 K CA 0.416 56.725 56.287 0.035 0.000 1.014 158 K CB -0.086 32.428 32.500 0.024 0.000 0.815 158 K HN 0.436 nan 8.250 nan 0.000 0.507 159 E N 0.832 121.055 120.200 0.038 0.000 2.447 159 E HA -0.011 4.338 4.350 -0.002 0.000 0.195 159 E C 0.333 176.964 176.600 0.051 0.000 1.028 159 E CA 0.678 57.098 56.400 0.034 0.000 0.876 159 E CB -0.141 29.576 29.700 0.029 0.000 0.885 159 E HN 0.695 nan 8.360 nan 0.000 0.500 160 N N -0.090 118.660 118.700 0.084 0.000 2.239 160 N HA 0.024 4.763 4.740 -0.002 0.000 0.208 160 N C 1.370 177.001 175.510 0.200 0.000 1.200 160 N CA 0.314 53.448 53.050 0.141 0.000 0.895 160 N CB -0.551 38.056 38.487 0.198 0.000 1.085 160 N HN 0.134 nan 8.380 nan 0.000 0.500 161 M N -0.212 119.508 119.600 0.200 0.000 2.703 161 M HA 0.035 4.514 4.480 -0.002 0.000 0.253 161 M C 0.132 176.401 176.300 -0.053 0.000 1.060 161 M CA 1.415 56.803 55.300 0.146 0.000 1.059 161 M CB -0.370 32.305 32.600 0.126 0.000 1.399 161 M HN 0.004 nan 8.290 nan 0.000 0.526 162 K N 0.651 121.018 120.400 -0.055 0.000 2.469 162 K HA 0.402 4.721 4.320 -0.002 0.000 0.204 162 K C -0.567 175.965 176.600 -0.114 0.000 1.047 162 K CA -0.323 55.904 56.287 -0.099 0.000 1.072 162 K CB 0.351 32.820 32.500 -0.052 0.000 0.863 162 K HN 0.258 nan 8.250 nan 0.000 0.530 163 L N 4.020 125.178 121.223 -0.108 0.000 2.540 163 L HA 0.070 4.409 4.340 -0.002 0.000 0.276 163 L C -2.008 174.777 176.870 -0.141 0.000 1.212 163 L CA -1.607 53.180 54.840 -0.087 0.000 0.893 163 L CB -0.458 41.592 42.059 -0.015 0.000 1.138 163 L HN -0.082 nan 8.230 nan 0.000 0.491 164 P HA -0.059 nan 4.420 nan 0.000 0.258 164 P C -0.809 176.454 177.300 -0.062 0.000 1.172 164 P CA 0.210 63.267 63.100 -0.071 0.000 0.762 164 P CB 0.479 32.154 31.700 -0.041 0.000 0.764 165 Q N 3.695 123.457 119.800 -0.063 0.000 2.207 165 Q HA 0.578 4.917 4.340 -0.002 0.000 0.237 165 Q C -1.985 174.004 176.000 -0.017 0.000 0.998 165 Q CA -1.685 54.102 55.803 -0.026 0.000 0.951 165 Q CB -0.414 28.318 28.738 -0.010 0.000 1.213 165 Q HN 0.355 nan 8.270 nan 0.000 0.499 166 P HA 0.368 nan 4.420 nan 0.000 0.287 166 P C -2.461 174.821 177.300 -0.031 0.000 1.296 166 P CA -1.292 61.791 63.100 -0.028 0.000 0.811 166 P CB -0.496 31.173 31.700 -0.051 0.000 1.211 167 P HA -0.098 nan 4.420 nan 0.000 0.271 167 P C -0.138 177.135 177.300 -0.045 0.000 1.197 167 P CA 0.537 63.614 63.100 -0.038 0.000 0.777 167 P CB 0.330 32.006 31.700 -0.040 0.000 0.827 168 E N 0.606 120.778 120.200 -0.046 0.000 2.342 168 E HA 0.298 4.647 4.350 -0.002 0.000 0.257 168 E C 0.637 177.194 176.600 -0.071 0.000 1.150 168 E CA -0.558 55.806 56.400 -0.060 0.000 0.926 168 E CB 0.064 29.730 29.700 -0.057 0.000 1.074 168 E HN 0.619 nan 8.360 nan 0.000 0.449 169 G N 2.508 111.247 108.800 -0.102 0.000 1.980 169 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.241 169 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.241 169 G C 0.131 174.992 174.900 -0.064 0.000 0.728 169 G CA 1.333 46.377 45.100 -0.094 0.000 0.968 169 G HN 0.528 nan 8.290 nan 0.000 0.377 170 Q N -0.815 118.940 119.800 -0.075 0.000 2.185 170 Q HA 0.671 5.010 4.340 -0.002 0.000 0.225 170 Q C -0.173 175.757 176.000 -0.116 0.000 0.983 170 Q CA -0.687 55.066 55.803 -0.084 0.000 0.950 170 Q CB 1.304 29.980 28.738 -0.103 0.000 1.176 170 Q HN 0.377 nan 8.270 nan 0.000 0.510 171 C N 0.020 119.246 119.300 -0.124 0.000 3.171 171 C HA 0.490 4.949 4.460 -0.002 0.000 0.308 171 C C -1.387 173.556 174.990 -0.077 0.000 1.334 171 C CA -0.737 58.226 59.018 -0.091 0.000 1.473 171 C CB 1.179 28.929 27.740 0.017 0.000 1.866 171 C HN 0.865 nan 8.230 nan 0.000 0.465 172 Y N 0.811 121.148 120.300 0.063 0.000 2.320 172 Y HA 0.292 4.843 4.550 0.001 0.000 0.324 172 Y C 0.999 176.922 175.900 0.038 0.000 1.190 172 Y CA 0.250 58.381 58.100 0.052 0.000 1.215 172 Y CB 0.974 39.472 38.460 0.065 0.000 1.221 172 Y HN 0.596 nan 8.280 nan 0.000 0.486 173 S N 4.555 120.358 115.700 0.173 0.000 2.466 173 S HA 0.039 4.508 4.470 -0.002 0.000 0.286 173 S C -0.041 174.617 174.600 0.096 0.000 1.221 173 S CA -0.534 57.729 58.200 0.106 0.000 1.091 173 S CB -0.803 62.441 63.200 0.075 0.000 0.956 173 S HN 0.696 nan 8.310 nan 0.000 0.501 174 N N 0.000 118.746 118.700 0.077 0.000 1.763 174 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 174 N CA 0.000 53.081 53.050 0.052 0.000 0.885 174 N CB 0.000 38.519 38.487 0.054 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667