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 3p1j_1_A DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRKQAFXX XXXXXTLTKT CSKSQGSWGN DATA SEQUENCE REIVIIDTPD MFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAMGH TIVLFTHKXX XXXGSLMDYM HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNXXXGSN QDDQVKELMD CIEDLLMEKN GDHYTNGLYS DATA SEQUENCE LIQRS 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.591 174.600 -0.015 0.000 1.055 21 S CA 0.000 58.203 58.200 0.005 0.000 1.107 21 S CB 0.000 63.201 63.200 0.002 0.000 0.593 22 E N 0.586 120.785 120.200 -0.002 0.000 2.383 22 E HA 0.589 4.939 4.350 0.000 0.000 0.264 22 E C -0.259 176.296 176.600 -0.075 0.000 1.050 22 E CA -0.693 55.700 56.400 -0.010 0.000 0.896 22 E CB 1.081 30.793 29.700 0.019 0.000 0.982 22 E HN 0.473 nan 8.360 nan 0.000 0.424 23 L N 2.682 123.848 121.223 -0.094 0.000 2.294 23 L HA 0.381 4.721 4.340 0.000 0.000 0.283 23 L C -0.897 176.000 176.870 0.044 0.000 1.015 23 L CA -0.467 54.260 54.840 -0.188 0.000 0.831 23 L CB 1.131 43.094 42.059 -0.160 0.000 1.217 23 L HN 0.515 nan 8.230 nan 0.000 0.420 24 R N 6.152 126.815 120.500 0.271 0.000 2.229 24 R HA 0.626 4.967 4.340 0.000 0.000 0.328 24 R C -1.019 175.342 176.300 0.100 0.000 1.009 24 R CA -0.390 55.804 56.100 0.156 0.000 0.864 24 R CB 1.179 31.532 30.300 0.088 0.000 1.085 24 R HN 0.634 nan 8.270 nan 0.000 0.453 25 I N 4.746 125.340 120.570 0.039 0.000 2.418 25 I HA 0.357 4.527 4.170 0.000 0.000 0.287 25 I C -0.165 175.926 176.117 -0.042 0.000 1.008 25 I CA -0.681 60.616 61.300 -0.006 0.000 1.104 25 I CB 1.800 39.793 38.000 -0.013 0.000 1.264 25 I HN 0.417 nan 8.210 nan 0.000 0.438 26 I N 6.766 127.279 120.570 -0.095 0.000 2.331 26 I HA 0.323 4.494 4.170 0.000 0.000 0.292 26 I C -0.361 175.679 176.117 -0.129 0.000 0.998 26 I CA -0.539 60.690 61.300 -0.118 0.000 1.267 26 I CB 1.204 39.096 38.000 -0.181 0.000 1.386 26 I HN 0.320 nan 8.210 nan 0.000 0.476 27 L N 7.620 128.753 121.223 -0.149 0.000 2.265 27 L HA 0.519 4.859 4.340 0.000 0.000 0.288 27 L C -0.319 176.466 176.870 -0.140 0.000 1.058 27 L CA -0.749 53.987 54.840 -0.173 0.000 0.809 27 L CB 1.133 43.041 42.059 -0.252 0.000 1.179 27 L HN 0.394 nan 8.230 nan 0.000 0.429 28 V N 0.133 119.990 119.914 -0.095 0.000 2.789 28 V HA 1.089 5.210 4.120 0.000 0.000 0.311 28 V C -0.073 175.989 176.094 -0.053 0.000 1.073 28 V CA -0.399 61.882 62.300 -0.031 0.000 0.921 28 V CB 1.494 33.361 31.823 0.075 0.000 1.009 28 V HN 0.892 nan 8.190 nan 0.000 0.426 29 G N 2.811 111.586 108.800 -0.042 0.000 2.340 29 G HA2 0.406 4.366 3.960 0.000 0.000 0.300 29 G HA3 0.406 4.366 3.960 0.000 0.000 0.300 29 G C -1.120 173.760 174.900 -0.033 0.000 1.488 29 G CA -0.518 44.556 45.100 -0.043 0.000 0.878 29 G HN 1.293 nan 8.290 nan 0.000 0.618 30 K N -0.594 119.800 120.400 -0.011 0.000 2.180 30 K HA 0.548 4.868 4.320 0.000 0.000 0.251 30 K C 0.177 176.796 176.600 0.031 0.000 1.014 30 K CA -0.104 56.204 56.287 0.034 0.000 0.913 30 K CB 0.317 32.835 32.500 0.030 0.000 1.008 30 K HN 0.346 nan 8.250 nan 0.000 0.490 31 T N 0.887 115.499 114.554 0.097 0.000 2.867 31 T HA 0.246 4.596 4.350 0.000 0.000 0.297 31 T C 1.063 175.789 174.700 0.043 0.000 0.989 31 T CA 0.696 62.847 62.100 0.085 0.000 1.159 31 T CB 0.278 69.255 68.868 0.181 0.000 0.928 31 T HN 0.922 nan 8.240 nan 0.000 0.538 32 G N 2.666 111.479 108.800 0.021 0.000 2.141 32 G HA2 -0.305 3.655 3.960 0.000 0.000 0.231 32 G HA3 -0.305 3.655 3.960 0.000 0.000 0.231 32 G C 0.832 175.736 174.900 0.007 0.000 0.984 32 G CA 0.391 45.500 45.100 0.014 0.000 0.660 32 G HN 1.001 nan 8.290 nan 0.000 0.525 33 T N -1.992 112.558 114.554 -0.006 0.000 3.081 33 T HA 0.429 4.779 4.350 0.000 0.000 0.255 33 T C 2.197 176.887 174.700 -0.015 0.000 1.113 33 T CA 1.375 63.468 62.100 -0.011 0.000 1.082 33 T CB 0.366 69.215 68.868 -0.032 0.000 0.939 33 T HN 2.167 nan 8.240 nan 0.000 0.506 34 G N 1.856 110.645 108.800 -0.019 0.000 2.182 34 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 34 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 34 G C 0.666 175.536 174.900 -0.050 0.000 1.042 34 G CA 0.462 45.553 45.100 -0.015 0.000 0.775 34 G HN 0.508 nan 8.290 nan 0.000 0.501 35 K N 0.125 120.474 120.400 -0.085 0.000 2.001 35 K HA -0.140 4.180 4.320 0.000 0.000 0.214 35 K C 2.716 179.228 176.600 -0.147 0.000 1.050 35 K CA 2.047 58.250 56.287 -0.139 0.000 0.934 35 K CB -0.342 32.064 32.500 -0.156 0.000 0.718 35 K HN 0.451 nan 8.250 nan 0.000 0.443 36 S N 0.656 116.280 115.700 -0.127 0.000 2.370 36 S HA -0.172 4.298 4.470 0.000 0.000 0.226 36 S C 2.072 176.718 174.600 0.077 0.000 1.033 36 S CA 1.298 59.455 58.200 -0.071 0.000 1.011 36 S CB -0.287 62.896 63.200 -0.028 0.000 0.852 36 S HN 0.485 nan 8.310 nan 0.000 0.457 37 A N 1.533 124.380 122.820 0.045 0.000 1.933 37 A HA 0.161 4.482 4.320 0.000 0.000 0.218 37 A C 2.345 179.977 177.584 0.080 0.000 1.175 37 A CA 1.599 53.681 52.037 0.074 0.000 0.628 37 A CB -0.971 18.067 19.000 0.063 0.000 0.814 37 A HN 0.528 nan 8.150 nan 0.000 0.444 38 A N -0.486 122.324 122.820 -0.017 0.000 1.930 38 A HA 0.192 4.512 4.320 0.000 0.000 0.217 38 A C 2.383 179.909 177.584 -0.097 0.000 1.175 38 A CA 1.717 53.647 52.037 -0.178 0.000 0.627 38 A CB -1.287 17.449 19.000 -0.439 0.000 0.815 38 A HN 0.677 nan 8.150 nan 0.000 0.443 39 G N 0.249 109.054 108.800 0.009 0.000 2.418 39 G HA2 -0.276 3.685 3.960 0.000 0.000 0.217 39 G HA3 -0.276 3.685 3.960 0.000 0.000 0.217 39 G C 1.353 176.379 174.900 0.210 0.000 1.158 39 G CA 1.103 46.312 45.100 0.182 0.000 0.771 39 G HN 0.530 nan 8.290 nan 0.000 0.545 40 N N 0.816 119.636 118.700 0.201 0.000 2.244 40 N HA -0.045 4.695 4.740 0.000 0.000 0.183 40 N C 2.475 178.045 175.510 0.099 0.000 1.016 40 N CA 1.129 54.242 53.050 0.106 0.000 0.866 40 N CB -0.246 38.300 38.487 0.097 0.000 0.980 40 N HN 0.228 nan 8.380 nan 0.000 0.430 41 S N 1.000 116.781 115.700 0.135 0.000 2.357 41 S HA 0.072 4.542 4.470 0.000 0.000 0.221 41 S C 2.087 176.772 174.600 0.142 0.000 1.031 41 S CA 0.484 58.791 58.200 0.179 0.000 0.982 41 S CB -0.099 63.319 63.200 0.363 0.000 0.853 41 S HN 0.236 nan 8.310 nan 0.000 0.458 42 I N 1.562 122.184 120.570 0.085 0.000 2.163 42 I HA -0.182 3.988 4.170 0.000 0.000 0.243 42 I C 1.814 177.980 176.117 0.083 0.000 1.085 42 I CA 1.259 62.563 61.300 0.007 0.000 1.347 42 I CB -0.372 37.599 38.000 -0.049 0.000 1.044 42 I HN 0.206 nan 8.210 nan 0.000 0.408 43 L N 0.447 121.721 121.223 0.085 0.000 2.492 43 L HA 0.070 4.411 4.340 0.000 0.000 0.223 43 L C 1.536 178.462 176.870 0.095 0.000 1.132 43 L CA 0.354 55.242 54.840 0.081 0.000 0.850 43 L CB -0.641 41.420 42.059 0.004 0.000 0.966 43 L HN 0.368 nan 8.230 nan 0.000 0.454 44 R N 1.565 122.131 120.500 0.110 0.000 3.264 44 R HA -0.210 4.130 4.340 0.000 0.000 0.251 44 R C 0.063 176.394 176.300 0.053 0.000 0.971 44 R CA 1.570 57.734 56.100 0.106 0.000 0.658 44 R CB -3.097 27.297 30.300 0.156 0.000 1.095 44 R HN 0.729 nan 8.270 nan 0.000 0.443 45 K N -2.993 117.420 120.400 0.023 0.000 2.642 45 K HA 0.485 4.806 4.320 0.000 0.000 0.290 45 K C -0.512 176.066 176.600 -0.036 0.000 1.006 45 K CA -0.341 55.939 56.287 -0.013 0.000 0.869 45 K CB 1.274 33.753 32.500 -0.036 0.000 1.499 45 K HN 0.309 nan 8.250 nan 0.000 0.403 46 Q N 0.897 120.672 119.800 -0.042 0.000 3.184 46 Q HA 0.244 4.585 4.340 0.000 0.000 0.288 46 Q C 0.855 176.782 176.000 -0.121 0.000 1.412 46 Q CA 0.607 56.382 55.803 -0.046 0.000 0.991 46 Q CB -0.712 28.015 28.738 -0.019 0.000 1.688 46 Q HN 0.646 nan 8.270 nan 0.000 0.554 47 A N 1.414 124.090 122.820 -0.240 0.000 1.930 47 A HA 0.179 4.499 4.320 0.000 0.000 0.217 47 A C 0.240 177.400 177.584 -0.707 0.000 1.175 47 A CA 1.116 52.821 52.037 -0.552 0.000 0.627 47 A CB 0.143 18.648 19.000 -0.825 0.000 0.815 47 A HN 0.652 nan 8.150 nan 0.000 0.443 57 L N 1.828 123.063 121.223 0.021 0.000 2.395 57 L HA 0.469 4.809 4.340 0.000 0.000 0.269 57 L C 0.673 177.518 176.870 -0.043 0.000 1.133 57 L CA -0.503 54.341 54.840 0.007 0.000 0.812 57 L CB 0.839 42.923 42.059 0.042 0.000 1.125 57 L HN 0.647 nan 8.230 nan 0.000 0.452 58 T N 2.333 116.830 114.554 -0.095 0.000 2.723 58 T HA 0.161 4.512 4.350 0.000 0.000 0.297 58 T C 0.856 175.444 174.700 -0.188 0.000 0.925 58 T CA -0.356 61.661 62.100 -0.139 0.000 1.030 58 T CB 0.829 69.587 68.868 -0.184 0.000 0.905 58 T HN 0.531 nan 8.240 nan 0.000 0.502 59 K N 1.467 121.779 120.400 -0.147 0.000 2.308 59 K HA 0.098 4.419 4.320 0.000 0.000 0.197 59 K C 1.237 177.739 176.600 -0.163 0.000 1.049 59 K CA 0.365 56.558 56.287 -0.156 0.000 0.991 59 K CB 0.525 32.973 32.500 -0.086 0.000 0.836 59 K HN 0.700 nan 8.250 nan 0.000 0.500 60 T N -2.342 112.125 114.554 -0.144 0.000 2.907 60 T HA 0.372 4.722 4.350 0.000 0.000 0.290 60 T C -0.008 174.592 174.700 -0.168 0.000 1.066 60 T CA -0.987 61.035 62.100 -0.131 0.000 1.012 60 T CB 1.413 70.243 68.868 -0.062 0.000 1.184 60 T HN -0.049 nan 8.240 nan 0.000 0.522 61 C N 2.002 121.215 119.300 -0.144 0.000 2.601 61 C HA 0.790 5.250 4.460 0.000 0.000 0.409 61 C C 1.222 176.184 174.990 -0.047 0.000 1.293 61 C CA 0.153 59.090 59.018 -0.134 0.000 2.101 61 C CB -0.774 26.923 27.740 -0.072 0.000 2.639 61 C HN 1.194 nan 8.230 nan 0.000 0.592 62 S N 2.356 118.042 115.700 -0.023 0.000 2.568 62 S HA 0.790 5.260 4.470 0.000 0.000 0.293 62 S C -0.680 174.053 174.600 0.221 0.000 1.089 62 S CA -0.615 57.660 58.200 0.125 0.000 0.945 62 S CB 1.022 64.374 63.200 0.253 0.000 1.077 62 S HN 0.782 nan 8.310 nan 0.000 0.485 63 K N 1.019 121.561 120.400 0.237 0.000 2.426 63 K HA 0.719 5.039 4.320 0.000 0.000 0.254 63 K C -0.990 175.694 176.600 0.140 0.000 0.936 63 K CA -0.311 56.102 56.287 0.210 0.000 0.801 63 K CB 1.231 33.797 32.500 0.110 0.000 1.139 63 K HN 0.893 nan 8.250 nan 0.000 0.424 64 S N 3.477 119.241 115.700 0.106 0.000 2.536 64 S HA 0.407 4.877 4.470 0.000 0.000 0.287 64 S C -0.814 173.762 174.600 -0.040 0.000 1.101 64 S CA -0.786 57.343 58.200 -0.119 0.000 0.950 64 S CB 1.357 64.219 63.200 -0.565 0.000 1.056 64 S HN 0.577 nan 8.310 nan 0.000 0.481 65 Q N 0.641 120.413 119.800 -0.047 0.000 2.274 65 Q HA 0.755 5.095 4.340 0.000 0.000 0.260 65 Q C 0.124 176.110 176.000 -0.023 0.000 0.974 65 Q CA -0.946 54.849 55.803 -0.014 0.000 0.876 65 Q CB 1.990 30.726 28.738 -0.004 0.000 1.297 65 Q HN 0.931 nan 8.270 nan 0.000 0.446 66 G N 0.434 109.237 108.800 0.005 0.000 2.650 66 G HA2 0.606 4.567 3.960 0.000 0.000 0.310 66 G HA3 0.606 4.567 3.960 0.000 0.000 0.310 66 G C -1.368 173.561 174.900 0.048 0.000 1.270 66 G CA -0.396 44.715 45.100 0.019 0.000 0.810 66 G HN 0.611 nan 8.290 nan 0.000 0.493 67 S N -1.392 114.354 115.700 0.077 0.000 2.618 67 S HA 0.779 5.250 4.470 0.000 0.000 0.277 67 S C -1.846 172.878 174.600 0.207 0.000 1.138 67 S CA -0.688 57.572 58.200 0.101 0.000 0.844 67 S CB 2.557 65.781 63.200 0.040 0.000 1.127 67 S HN 1.402 nan 8.310 nan 0.000 0.474 68 W N 1.445 122.745 121.300 -0.000 0.000 3.216 68 W HA 0.447 5.107 4.660 0.001 0.000 0.335 68 W C 0.402 176.922 176.519 0.002 0.000 1.077 68 W CA 0.272 57.621 57.345 0.007 0.000 1.252 68 W CB 0.917 30.386 29.460 0.015 0.000 1.312 68 W HN 1.531 nan 8.180 nan 0.000 0.446 69 G N 4.868 113.305 108.800 -0.605 0.000 2.611 69 G HA2 -0.452 3.509 3.960 0.000 0.000 0.301 69 G HA3 -0.452 3.509 3.960 0.000 0.000 0.301 69 G C 0.634 175.440 174.900 -0.157 0.000 1.233 69 G CA 1.198 46.058 45.100 -0.401 0.000 0.993 69 G HN 0.695 nan 8.290 nan 0.000 0.553 70 N N 0.044 118.696 118.700 -0.081 0.000 2.461 70 N HA 0.158 4.898 4.740 0.000 0.000 0.188 70 N C 0.936 176.445 175.510 -0.003 0.000 1.134 70 N CA 0.464 53.493 53.050 -0.036 0.000 0.878 70 N CB 0.078 38.550 38.487 -0.025 0.000 0.972 70 N HN 0.435 nan 8.380 nan 0.000 0.456 71 R N 0.708 121.224 120.500 0.027 0.000 2.407 71 R HA 0.263 4.604 4.340 0.000 0.000 0.303 71 R C -1.133 175.199 176.300 0.054 0.000 0.981 71 R CA -0.605 55.526 56.100 0.052 0.000 0.905 71 R CB 0.922 31.285 30.300 0.105 0.000 1.099 71 R HN 0.003 nan 8.270 nan 0.000 0.459 72 E N 3.873 124.091 120.200 0.030 0.000 2.130 72 E HA 0.279 4.629 4.350 0.000 0.000 0.284 72 E C -0.927 175.692 176.600 0.031 0.000 1.018 72 E CA -0.096 56.321 56.400 0.028 0.000 0.817 72 E CB 0.373 30.081 29.700 0.013 0.000 1.078 72 E HN 0.522 nan 8.360 nan 0.000 0.396 73 I N 4.839 125.438 120.570 0.048 0.000 2.378 73 I HA 0.322 4.492 4.170 0.000 0.000 0.291 73 I C -0.845 175.299 176.117 0.045 0.000 0.992 73 I CA -1.233 60.096 61.300 0.049 0.000 1.154 73 I CB 1.823 39.867 38.000 0.073 0.000 1.315 73 I HN 0.268 nan 8.210 nan 0.000 0.448 74 V N 7.517 127.459 119.914 0.048 0.000 2.384 74 V HA 0.481 4.601 4.120 0.000 0.000 0.287 74 V C -0.023 176.119 176.094 0.080 0.000 1.020 74 V CA -0.427 61.908 62.300 0.058 0.000 0.850 74 V CB 1.760 33.613 31.823 0.049 0.000 0.987 74 V HN 0.481 nan 8.190 nan 0.000 0.436 75 I N 5.762 126.411 120.570 0.131 0.000 2.406 75 I HA 0.494 4.664 4.170 0.000 0.000 0.290 75 I C -0.994 175.259 176.117 0.225 0.000 0.999 75 I CA -0.610 60.799 61.300 0.182 0.000 1.124 75 I CB 2.124 40.290 38.000 0.277 0.000 1.289 75 I HN 0.433 nan 8.210 nan 0.000 0.441 76 I N 5.064 125.675 120.570 0.069 0.000 2.330 76 I HA 0.225 4.395 4.170 0.000 0.000 0.286 76 I C -0.136 175.879 176.117 -0.170 0.000 1.025 76 I CA -0.203 61.102 61.300 0.007 0.000 1.197 76 I CB 0.812 38.827 38.000 0.025 0.000 1.358 76 I HN 0.408 nan 8.210 nan 0.000 0.467 77 D N 4.550 124.722 120.400 -0.381 0.000 2.304 77 D HA 0.403 5.043 4.640 0.000 0.000 0.250 77 D C -0.043 176.019 176.300 -0.395 0.000 1.107 77 D CA -0.026 53.618 54.000 -0.592 0.000 0.885 77 D CB 1.070 41.197 40.800 -1.121 0.000 1.192 77 D HN 0.594 nan 8.370 nan 0.000 0.436 78 T N 0.618 114.922 114.554 -0.417 0.000 2.940 78 T HA 0.712 5.062 4.350 0.000 0.000 0.288 78 T C -2.622 171.687 174.700 -0.652 0.000 1.033 78 T CA -2.113 59.627 62.100 -0.601 0.000 1.033 78 T CB 1.655 70.123 68.868 -0.667 0.000 1.079 78 T HN 0.087 nan 8.240 nan 0.000 0.496 79 P HA 0.231 nan 4.420 nan 0.000 0.272 79 P C 0.439 177.421 177.300 -0.531 0.000 1.230 79 P CA -0.344 62.402 63.100 -0.590 0.000 0.788 79 P CB 0.452 31.824 31.700 -0.547 0.000 0.949 80 D N 1.325 121.450 120.400 -0.459 0.000 2.178 80 D HA -0.129 4.512 4.640 0.000 0.000 0.201 80 D C 1.691 177.473 176.300 -0.863 0.000 0.980 80 D CA 1.461 55.194 54.000 -0.445 0.000 0.842 80 D CB -0.205 40.437 40.800 -0.263 0.000 0.948 80 D HN 0.504 nan 8.370 nan 0.000 0.472 81 M N -1.404 117.472 119.600 -1.208 0.000 2.446 81 M HA -0.070 4.410 4.480 0.000 0.000 0.263 81 M C 1.837 177.880 176.300 -0.429 0.000 1.066 81 M CA 1.208 55.705 55.300 -1.338 0.000 1.087 81 M CB -0.736 31.328 32.600 -0.892 0.000 1.406 81 M HN -0.134 nan 8.290 nan 0.000 0.459 82 F N 1.805 121.484 119.950 -0.453 0.000 2.216 82 F HA -0.169 4.359 4.527 0.000 0.000 0.300 82 F C 2.736 178.431 175.800 -0.176 0.000 1.085 82 F CA 1.042 58.885 58.000 -0.263 0.000 1.326 82 F CB -0.077 38.817 39.000 -0.176 0.000 1.027 82 F HN 0.462 nan 8.300 nan 0.000 0.497 83 S N -1.544 114.173 115.700 0.028 0.000 2.603 83 S HA -0.049 4.422 4.470 0.000 0.000 0.220 83 S C 0.225 174.974 174.600 0.248 0.000 0.967 83 S CA -0.404 57.856 58.200 0.101 0.000 0.920 83 S CB -0.357 62.907 63.200 0.107 0.000 0.773 83 S HN 0.122 nan 8.310 nan 0.000 0.529 84 W N 1.544 122.818 121.300 -0.044 0.000 2.253 84 W HA 0.650 5.311 4.660 0.001 0.000 0.348 84 W C 1.703 178.167 176.519 -0.091 0.000 1.229 84 W CA -1.195 56.110 57.345 -0.066 0.000 1.335 84 W CB 0.517 29.938 29.460 -0.065 0.000 1.165 84 W HN 0.157 nan 8.180 nan 0.000 0.631 85 K N 0.328 120.821 120.400 0.154 0.000 2.062 85 K HA -0.065 4.255 4.320 0.000 0.000 0.205 85 K C 0.496 177.132 176.600 0.059 0.000 1.051 85 K CA 1.369 57.698 56.287 0.070 0.000 0.941 85 K CB -0.702 31.819 32.500 0.036 0.000 0.719 85 K HN 0.508 nan 8.250 nan 0.000 0.440 86 D N -1.025 119.410 120.400 0.059 0.000 2.506 86 D HA 0.395 5.036 4.640 0.000 0.000 0.272 86 D C -0.693 175.530 176.300 -0.128 0.000 1.214 86 D CA -0.266 53.773 54.000 0.065 0.000 1.067 86 D CB 0.702 41.552 40.800 0.084 0.000 1.117 86 D HN 0.440 nan 8.370 nan 0.000 0.578 87 H N -1.870 117.202 119.070 0.004 0.000 2.768 87 H HA 0.514 5.070 4.556 0.000 0.000 0.371 87 H C -0.572 174.767 175.328 0.018 0.000 1.151 87 H CA -0.579 55.429 56.048 -0.067 0.000 1.165 87 H CB 1.550 31.264 29.762 -0.081 0.000 1.722 87 H HN 0.544 nan 8.280 nan 0.000 0.543 88 C N 0.458 119.811 119.300 0.088 0.000 3.321 88 C HA 0.348 4.808 4.460 0.000 0.000 0.329 88 C C 1.637 176.757 174.990 0.216 0.000 1.394 88 C CA -0.805 58.304 59.018 0.151 0.000 1.291 88 C CB 1.533 29.328 27.740 0.092 0.000 1.606 88 C HN 1.011 nan 8.230 nan 0.000 0.463 89 E N 0.829 121.157 120.200 0.213 0.000 2.086 89 E HA -0.247 4.104 4.350 0.000 0.000 0.200 89 E C 2.098 178.797 176.600 0.165 0.000 1.012 89 E CA 2.331 58.856 56.400 0.209 0.000 0.812 89 E CB -0.210 29.557 29.700 0.111 0.000 0.743 89 E HN 0.871 nan 8.360 nan 0.000 0.453 90 A N 0.943 123.818 122.820 0.091 0.000 1.933 90 A HA -0.179 4.142 4.320 0.000 0.000 0.218 90 A C 2.147 179.755 177.584 0.039 0.000 1.175 90 A CA 1.360 53.428 52.037 0.052 0.000 0.628 90 A CB -0.608 18.405 19.000 0.022 0.000 0.814 90 A HN 0.371 nan 8.150 nan 0.000 0.444 91 L N -1.574 119.641 121.223 -0.012 0.000 2.046 91 L HA -0.125 4.215 4.340 0.000 0.000 0.208 91 L C 2.300 179.109 176.870 -0.101 0.000 1.077 91 L CA 1.920 56.702 54.840 -0.097 0.000 0.747 91 L CB -0.743 41.137 42.059 -0.299 0.000 0.896 91 L HN 0.462 nan 8.230 nan 0.000 0.432 92 Y N -0.385 119.933 120.300 0.030 0.000 2.224 92 Y HA -0.240 4.310 4.550 0.000 0.000 0.289 92 Y C 2.955 178.860 175.900 0.009 0.000 1.146 92 Y CA 1.737 59.839 58.100 0.004 0.000 1.182 92 Y CB -0.954 37.505 38.460 -0.001 0.000 0.983 92 Y HN 0.104 nan 8.280 nan 0.000 0.524 93 K N 0.312 120.813 120.400 0.167 0.000 2.057 93 K HA -0.139 4.181 4.320 0.000 0.000 0.207 93 K C 1.834 178.498 176.600 0.107 0.000 1.049 93 K CA 1.706 58.058 56.287 0.108 0.000 0.931 93 K CB -0.363 32.186 32.500 0.081 0.000 0.714 93 K HN 0.327 nan 8.250 nan 0.000 0.440 94 E N 0.216 120.490 120.200 0.124 0.000 2.208 94 E HA -0.012 4.338 4.350 0.000 0.000 0.193 94 E C 2.087 178.870 176.600 0.305 0.000 0.988 94 E CA 1.019 57.519 56.400 0.167 0.000 0.828 94 E CB -0.339 29.439 29.700 0.131 0.000 0.763 94 E HN 0.316 nan 8.360 nan 0.000 0.478 95 V N 1.210 121.267 119.914 0.238 0.000 2.307 95 V HA -0.263 3.858 4.120 0.000 0.000 0.245 95 V C 2.547 178.772 176.094 0.219 0.000 1.045 95 V CA 1.847 64.243 62.300 0.160 0.000 1.024 95 V CB -0.416 31.344 31.823 -0.105 0.000 0.651 95 V HN 0.202 nan 8.190 nan 0.000 0.449 96 Q N 0.327 120.200 119.800 0.122 0.000 2.084 96 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 96 Q C 2.324 178.418 176.000 0.155 0.000 0.978 96 Q CA 1.812 57.671 55.803 0.093 0.000 0.844 96 Q CB -0.290 28.473 28.738 0.041 0.000 0.898 96 Q HN 0.465 nan 8.270 nan 0.000 0.426 97 R N -0.585 120.002 120.500 0.145 0.000 2.081 97 R HA -0.119 4.221 4.340 0.000 0.000 0.235 97 R C 2.605 179.006 176.300 0.169 0.000 1.131 97 R CA 1.219 57.397 56.100 0.130 0.000 0.960 97 R CB -1.247 29.106 30.300 0.089 0.000 0.856 97 R HN 0.431 nan 8.270 nan 0.000 0.436 98 C N 0.324 119.759 119.300 0.225 0.000 2.413 98 C HA -0.169 4.291 4.460 0.000 0.000 0.276 98 C C 2.502 177.647 174.990 0.259 0.000 1.236 98 C CA 0.677 59.845 59.018 0.250 0.000 1.735 98 C CB -1.119 26.851 27.740 0.383 0.000 2.031 98 C HN 0.442 nan 8.230 nan 0.000 0.474 99 Y N 0.974 121.373 120.300 0.166 0.000 2.145 99 Y HA -0.091 4.459 4.550 0.000 0.000 0.286 99 Y C 2.402 178.418 175.900 0.193 0.000 1.145 99 Y CA 2.090 60.258 58.100 0.113 0.000 1.148 99 Y CB -0.440 37.938 38.460 -0.136 0.000 0.981 99 Y HN 0.277 nan 8.280 nan 0.000 0.507 100 L N -0.850 120.537 121.223 0.274 0.000 2.046 100 L HA -0.253 4.087 4.340 0.000 0.000 0.208 100 L C 2.151 179.117 176.870 0.160 0.000 1.077 100 L CA 1.235 56.189 54.840 0.190 0.000 0.747 100 L CB -0.637 41.500 42.059 0.130 0.000 0.896 100 L HN 0.249 nan 8.230 nan 0.000 0.432 101 L N -0.804 120.508 121.223 0.149 0.000 2.217 101 L HA -0.099 4.241 4.340 0.000 0.000 0.211 101 L C 2.390 179.322 176.870 0.104 0.000 1.107 101 L CA 1.195 56.101 54.840 0.111 0.000 0.783 101 L CB -0.344 41.774 42.059 0.097 0.000 0.919 101 L HN 0.357 nan 8.230 nan 0.000 0.442 102 S N -0.990 114.796 115.700 0.143 0.000 2.540 102 S HA 0.313 4.783 4.470 0.000 0.000 0.218 102 S C 0.972 175.595 174.600 0.037 0.000 0.977 102 S CA -0.144 58.109 58.200 0.089 0.000 0.918 102 S CB 0.016 63.276 63.200 0.100 0.000 0.806 102 S HN 0.158 nan 8.310 nan 0.000 0.496 103 A N 3.616 126.531 122.820 0.159 0.000 2.531 103 A HA 0.397 4.717 4.320 0.000 0.000 0.236 103 A C -0.778 176.732 177.584 -0.123 0.000 1.062 103 A CA -0.870 51.224 52.037 0.094 0.000 0.760 103 A CB -0.045 19.082 19.000 0.211 0.000 0.995 103 A HN 0.405 nan 8.150 nan 0.000 0.501 104 P HA 0.226 nan 4.420 nan 0.000 0.253 104 P C 0.420 177.238 177.300 -0.804 0.000 1.260 104 P CA 1.097 63.986 63.100 -0.353 0.000 0.800 104 P CB -0.033 31.493 31.700 -0.291 0.000 1.162 105 G N 0.536 108.742 108.800 -0.990 0.000 2.329 105 G HA2 0.157 4.117 3.960 0.000 0.000 0.308 105 G HA3 0.157 4.117 3.960 0.000 0.000 0.308 105 G C -3.633 170.914 174.900 -0.590 0.000 1.587 105 G CA -0.913 43.508 45.100 -1.132 0.000 0.978 105 G HN -0.244 nan 8.290 nan 0.000 0.685 106 P HA 0.309 nan 4.420 nan 0.000 0.278 106 P C 0.066 177.243 177.300 -0.205 0.000 1.238 106 P CA -0.012 62.949 63.100 -0.231 0.000 0.794 106 P CB 1.224 32.794 31.700 -0.217 0.000 0.955 107 H N 1.247 120.320 119.070 0.005 0.000 2.415 107 H HA 0.245 4.801 4.556 0.000 0.000 0.297 107 H C 0.856 176.282 175.328 0.163 0.000 1.048 107 H CA 1.380 57.498 56.048 0.117 0.000 1.365 107 H CB 0.052 29.867 29.762 0.089 0.000 1.421 107 H HN 0.326 nan 8.280 nan 0.000 0.533 108 V N 0.289 120.294 119.914 0.150 0.000 2.888 108 V HA 0.461 4.581 4.120 0.000 0.000 0.309 108 V C -1.479 174.586 176.094 -0.049 0.000 1.114 108 V CA -1.054 61.284 62.300 0.063 0.000 0.940 108 V CB 2.081 33.931 31.823 0.044 0.000 1.021 108 V HN 0.020 nan 8.190 nan 0.000 0.426 109 L N 4.638 125.805 121.223 -0.094 0.000 2.319 109 L HA 0.620 4.960 4.340 0.000 0.000 0.281 109 L C -0.328 176.474 176.870 -0.113 0.000 1.005 109 L CA -0.245 54.501 54.840 -0.157 0.000 0.828 109 L CB 1.563 43.477 42.059 -0.241 0.000 1.227 109 L HN 0.613 nan 8.230 nan 0.000 0.415 110 L N 4.567 125.720 121.223 -0.116 0.000 2.255 110 L HA 0.336 4.677 4.340 0.000 0.000 0.289 110 L C -0.562 176.236 176.870 -0.119 0.000 1.046 110 L CA -0.672 54.096 54.840 -0.120 0.000 0.816 110 L CB 1.289 43.260 42.059 -0.146 0.000 1.197 110 L HN 0.442 nan 8.230 nan 0.000 0.427 111 L N 6.239 127.396 121.223 -0.109 0.000 2.282 111 L HA 0.288 4.628 4.340 0.000 0.000 0.287 111 L C -0.266 176.518 176.870 -0.144 0.000 1.075 111 L CA -0.010 54.772 54.840 -0.097 0.000 0.839 111 L CB 1.066 43.087 42.059 -0.063 0.000 1.219 111 L HN 0.189 nan 8.230 nan 0.000 0.434 112 V N 4.669 124.501 119.914 -0.136 0.000 2.432 112 V HA 0.456 4.576 4.120 0.000 0.000 0.271 112 V C 0.579 176.594 176.094 -0.132 0.000 1.046 112 V CA -0.155 62.053 62.300 -0.154 0.000 0.945 112 V CB 0.867 32.601 31.823 -0.148 0.000 0.992 112 V HN 0.852 nan 8.190 nan 0.000 0.471 113 T N 4.101 118.548 114.554 -0.178 0.000 2.906 113 T HA 0.436 4.786 4.350 0.000 0.000 0.295 113 T C -0.907 173.766 174.700 -0.044 0.000 1.075 113 T CA -0.500 61.527 62.100 -0.120 0.000 1.005 113 T CB 1.947 70.728 68.868 -0.145 0.000 1.136 113 T HN 0.735 nan 8.240 nan 0.000 0.498 114 Q N 2.007 121.840 119.800 0.055 0.000 2.290 114 Q HA 0.476 4.817 4.340 0.000 0.000 0.259 114 Q C -0.673 175.458 176.000 0.217 0.000 0.941 114 Q CA -0.802 55.075 55.803 0.123 0.000 0.912 114 Q CB 1.403 30.190 28.738 0.082 0.000 1.244 114 Q HN 0.565 nan 8.270 nan 0.000 0.441 115 L N 3.128 124.518 121.223 0.279 0.000 2.601 115 L HA 0.098 4.438 4.340 0.000 0.000 0.277 115 L C 1.090 178.022 176.870 0.102 0.000 1.219 115 L CA 2.144 57.137 54.840 0.255 0.000 0.915 115 L CB -0.021 42.122 42.059 0.140 0.000 1.160 115 L HN 0.908 nan 8.230 nan 0.000 0.494 116 G N 2.300 111.154 108.800 0.091 0.000 2.189 116 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 116 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 116 G C 0.498 175.446 174.900 0.081 0.000 0.975 116 G CA 0.680 45.802 45.100 0.037 0.000 0.644 116 G HN 1.251 nan 8.290 nan 0.000 0.537 117 R N -1.123 119.452 120.500 0.126 0.000 2.881 117 R HA 0.640 4.980 4.340 0.000 0.000 0.331 117 R C -0.263 176.114 176.300 0.129 0.000 1.207 117 R CA 0.097 56.258 56.100 0.101 0.000 1.265 117 R CB -0.126 30.210 30.300 0.060 0.000 1.351 117 R HN 0.889 nan 8.270 nan 0.000 0.613 118 Y N 2.213 122.551 120.300 0.063 0.000 2.556 118 Y HA 0.415 4.965 4.550 0.000 0.000 0.352 118 Y C 0.802 176.725 175.900 0.039 0.000 1.006 118 Y CA 0.299 58.432 58.100 0.055 0.000 1.277 118 Y CB 0.941 39.455 38.460 0.091 0.000 1.136 118 Y HN 0.524 nan 8.280 nan 0.000 0.523 119 T N 0.091 114.465 114.554 -0.300 0.000 2.870 119 T HA 0.495 4.845 4.350 0.000 0.000 0.277 119 T C 1.457 175.982 174.700 -0.291 0.000 1.000 119 T CA -0.197 61.785 62.100 -0.196 0.000 0.982 119 T CB 0.933 69.738 68.868 -0.105 0.000 1.249 119 T HN 0.578 nan 8.240 nan 0.000 0.589 120 S N -0.398 115.215 115.700 -0.146 0.000 2.419 120 S HA -0.147 4.323 4.470 0.000 0.000 0.235 120 S C 2.025 176.552 174.600 -0.122 0.000 1.019 120 S CA 1.675 59.809 58.200 -0.109 0.000 0.982 120 S CB -0.941 62.226 63.200 -0.055 0.000 0.789 120 S HN 0.772 nan 8.310 nan 0.000 0.490 121 Q N 0.405 120.129 119.800 -0.127 0.000 2.119 121 Q HA -0.103 4.238 4.340 0.000 0.000 0.201 121 Q C 1.290 177.219 176.000 -0.119 0.000 0.972 121 Q CA 1.352 57.106 55.803 -0.082 0.000 0.847 121 Q CB -0.112 28.593 28.738 -0.055 0.000 0.903 121 Q HN 0.681 nan 8.270 nan 0.000 0.433 122 D N 0.627 120.862 120.400 -0.276 0.000 2.149 122 D HA -0.135 4.505 4.640 0.000 0.000 0.201 122 D C 1.888 178.000 176.300 -0.314 0.000 0.972 122 D CA 0.912 54.690 54.000 -0.370 0.000 0.835 122 D CB 0.028 40.376 40.800 -0.753 0.000 0.966 122 D HN 0.340 nan 8.370 nan 0.000 0.476 123 Q N 0.498 120.080 119.800 -0.363 0.000 2.084 123 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 123 Q C 2.182 178.177 176.000 -0.008 0.000 0.978 123 Q CA 1.235 56.992 55.803 -0.077 0.000 0.844 123 Q CB -0.094 28.624 28.738 -0.034 0.000 0.898 123 Q HN 0.108 nan 8.270 nan 0.000 0.426 124 Q N 0.677 120.460 119.800 -0.030 0.000 2.050 124 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 124 Q C 1.898 177.913 176.000 0.024 0.000 0.980 124 Q CA 1.896 57.704 55.803 0.009 0.000 0.840 124 Q CB -0.439 28.309 28.738 0.017 0.000 0.898 124 Q HN 0.371 nan 8.270 nan 0.000 0.424 125 A N 0.288 123.119 122.820 0.018 0.000 1.908 125 A HA -0.097 4.224 4.320 0.000 0.000 0.218 125 A C 2.298 179.914 177.584 0.053 0.000 1.181 125 A CA 2.082 54.142 52.037 0.039 0.000 0.627 125 A CB -1.251 17.762 19.000 0.023 0.000 0.818 125 A HN 0.538 nan 8.150 nan 0.000 0.445 126 A N -1.172 121.682 122.820 0.058 0.000 1.877 126 A HA -0.186 4.134 4.320 0.000 0.000 0.216 126 A C 2.159 179.785 177.584 0.070 0.000 1.186 126 A CA 2.124 54.209 52.037 0.079 0.000 0.620 126 A CB -0.557 18.519 19.000 0.127 0.000 0.822 126 A HN 0.507 nan 8.150 nan 0.000 0.443 127 Q N -0.088 119.749 119.800 0.060 0.000 2.096 127 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 127 Q C 2.102 178.126 176.000 0.039 0.000 0.982 127 Q CA 1.731 57.564 55.803 0.050 0.000 0.850 127 Q CB -0.263 28.501 28.738 0.043 0.000 0.901 127 Q HN 0.548 nan 8.270 nan 0.000 0.422 128 R N -0.542 119.974 120.500 0.027 0.000 2.148 128 R HA -0.028 4.312 4.340 0.000 0.000 0.227 128 R C 2.217 178.525 176.300 0.013 0.000 1.103 128 R CA 1.054 57.144 56.100 -0.017 0.000 0.983 128 R CB -0.817 29.449 30.300 -0.057 0.000 0.874 128 R HN 0.242 nan 8.270 nan 0.000 0.451 129 V N 1.646 121.623 119.914 0.104 0.000 2.295 129 V HA -0.250 3.870 4.120 0.000 0.000 0.246 129 V C 2.296 178.523 176.094 0.221 0.000 1.049 129 V CA 1.776 64.218 62.300 0.236 0.000 1.024 129 V CB -0.392 31.525 31.823 0.156 0.000 0.648 129 V HN 0.303 nan 8.190 nan 0.000 0.447 130 K N -0.224 120.246 120.400 0.116 0.000 2.097 130 K HA -0.165 4.155 4.320 0.000 0.000 0.205 130 K C 2.163 178.809 176.600 0.077 0.000 1.050 130 K CA 1.572 57.918 56.287 0.098 0.000 0.938 130 K CB -0.159 32.383 32.500 0.069 0.000 0.718 130 K HN 0.571 nan 8.250 nan 0.000 0.442 131 E N 0.661 120.879 120.200 0.030 0.000 2.072 131 E HA -0.106 4.244 4.350 0.000 0.000 0.190 131 E C 2.038 178.596 176.600 -0.070 0.000 0.982 131 E CA 0.872 57.266 56.400 -0.011 0.000 0.803 131 E CB -0.004 29.683 29.700 -0.021 0.000 0.755 131 E HN 0.244 nan 8.360 nan 0.000 0.453 132 I N -0.233 120.231 120.570 -0.177 0.000 2.286 132 I HA -0.184 3.987 4.170 0.000 0.000 0.245 132 I C 1.402 177.280 176.117 -0.398 0.000 1.104 132 I CA 1.096 62.137 61.300 -0.432 0.000 1.397 132 I CB 0.059 37.568 38.000 -0.818 0.000 1.072 132 I HN 0.035 nan 8.210 nan 0.000 0.417 133 F N 0.464 120.494 119.950 0.134 0.000 2.704 133 F HA 0.453 4.980 4.527 0.000 0.000 0.304 133 F C 1.081 177.063 175.800 0.303 0.000 1.094 133 F CA 0.110 58.257 58.000 0.244 0.000 1.275 133 F CB 0.089 39.188 39.000 0.164 0.000 1.073 133 F HN 0.047 nan 8.300 nan 0.000 0.586 134 G N 0.609 109.593 108.800 0.308 0.000 2.712 134 G HA2 0.098 4.058 3.960 0.000 0.000 0.686 134 G HA3 0.098 4.058 3.960 0.000 0.000 0.686 134 G C 0.455 175.482 174.900 0.211 0.000 1.181 134 G CA -0.256 45.000 45.100 0.261 0.000 0.762 134 G HN 0.277 nan 8.290 nan 0.000 0.641 135 E N 0.232 120.520 120.200 0.148 0.000 2.130 135 E HA -0.218 4.132 4.350 0.000 0.000 0.196 135 E C 1.977 178.635 176.600 0.097 0.000 0.998 135 E CA 2.313 58.775 56.400 0.103 0.000 0.806 135 E CB -0.542 29.209 29.700 0.085 0.000 0.738 135 E HN 0.717 nan 8.360 nan 0.000 0.459 136 D N -0.342 120.158 120.400 0.168 0.000 2.309 136 D HA 0.060 4.700 4.640 0.000 0.000 0.212 136 D C 2.080 178.359 176.300 -0.035 0.000 0.968 136 D CA 1.070 55.185 54.000 0.193 0.000 0.882 136 D CB -0.341 40.691 40.800 0.387 0.000 0.918 136 D HN 0.527 nan 8.370 nan 0.000 0.503 137 A N 0.576 123.198 122.820 -0.329 0.000 2.070 137 A HA -0.165 4.155 4.320 0.000 0.000 0.220 137 A C 2.035 179.417 177.584 -0.337 0.000 1.159 137 A CA 0.934 52.479 52.037 -0.821 0.000 0.656 137 A CB -0.357 18.351 19.000 -0.486 0.000 0.800 137 A HN 0.108 nan 8.150 nan 0.000 0.453 138 M N -0.598 118.922 119.600 -0.134 0.000 2.279 138 M HA -0.092 4.389 4.480 0.000 0.000 0.264 138 M C 2.147 178.415 176.300 -0.054 0.000 1.062 138 M CA 1.228 56.489 55.300 -0.064 0.000 1.099 138 M CB -1.712 30.878 32.600 -0.018 0.000 1.394 138 M HN 0.480 nan 8.290 nan 0.000 0.426 139 G N -1.199 107.579 108.800 -0.037 0.000 2.498 139 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 139 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 139 G C 1.246 176.057 174.900 -0.149 0.000 1.119 139 G CA 0.504 45.581 45.100 -0.039 0.000 0.766 139 G HN 0.570 nan 8.290 nan 0.000 0.552 140 H N -0.566 118.415 119.070 -0.148 0.000 2.674 140 H HA 0.151 4.707 4.556 0.000 0.000 0.274 140 H C -0.040 175.209 175.328 -0.132 0.000 1.121 140 H CA -0.011 55.963 56.048 -0.124 0.000 1.132 140 H CB 0.857 30.528 29.762 -0.153 0.000 1.606 140 H HN 0.126 nan 8.280 nan 0.000 0.558 141 T N 2.212 116.736 114.554 -0.049 0.000 2.837 141 T HA 0.448 4.798 4.350 0.000 0.000 0.285 141 T C 0.447 175.118 174.700 -0.047 0.000 0.984 141 T CA -0.284 61.779 62.100 -0.062 0.000 1.049 141 T CB 1.677 70.503 68.868 -0.069 0.000 0.947 141 T HN 0.100 nan 8.240 nan 0.000 0.472 142 I N 2.532 123.072 120.570 -0.049 0.000 2.465 142 I HA 0.373 4.543 4.170 0.000 0.000 0.291 142 I C -0.451 175.635 176.117 -0.052 0.000 1.014 142 I CA -1.209 60.070 61.300 -0.034 0.000 1.093 142 I CB 2.073 40.055 38.000 -0.029 0.000 1.267 142 I HN 0.281 nan 8.210 nan 0.000 0.431 143 V N 6.679 126.573 119.914 -0.033 0.000 2.406 143 V HA 0.255 4.375 4.120 0.000 0.000 0.272 143 V C -0.131 175.886 176.094 -0.128 0.000 1.043 143 V CA -0.498 61.725 62.300 -0.128 0.000 0.915 143 V CB 1.289 33.018 31.823 -0.157 0.000 0.988 143 V HN 0.393 nan 8.190 nan 0.000 0.466 144 L N 5.981 127.070 121.223 -0.223 0.000 2.282 144 L HA 0.578 4.918 4.340 0.000 0.000 0.288 144 L C -0.776 175.960 176.870 -0.223 0.000 1.033 144 L CA 0.193 54.959 54.840 -0.123 0.000 0.807 144 L CB 0.897 42.858 42.059 -0.164 0.000 1.209 144 L HN 0.489 nan 8.230 nan 0.000 0.423 145 F N 3.256 123.264 119.950 0.096 0.000 2.293 145 F HA 0.342 4.870 4.527 0.000 0.000 0.370 145 F C 0.710 176.639 175.800 0.214 0.000 1.090 145 F CA -0.680 57.399 58.000 0.131 0.000 1.133 145 F CB 1.049 40.118 39.000 0.115 0.000 1.360 145 F HN 0.495 nan 8.300 nan 0.000 0.489 146 T N 0.843 115.554 114.554 0.262 0.000 2.910 146 T HA 0.480 4.830 4.350 0.000 0.000 0.293 146 T C -0.322 174.535 174.700 0.261 0.000 1.015 146 T CA -0.373 61.865 62.100 0.230 0.000 1.094 146 T CB 1.197 70.136 68.868 0.118 0.000 0.968 146 T HN 0.732 nan 8.240 nan 0.000 0.521 147 H N -1.680 117.464 119.070 0.123 0.000 2.928 147 H HA 0.842 5.398 4.556 0.000 0.000 0.285 147 H C -0.773 174.586 175.328 0.050 0.000 1.438 147 H CA -1.062 55.028 56.048 0.070 0.000 1.176 147 H CB 0.831 30.625 29.762 0.054 0.000 1.864 147 H HN 0.984 nan 8.280 nan 0.000 0.567 155 S N 0.215 115.873 115.700 -0.071 0.000 2.419 155 S HA 0.219 4.689 4.470 0.000 0.000 0.233 155 S C 2.237 176.809 174.600 -0.047 0.000 1.016 155 S CA 2.061 60.211 58.200 -0.084 0.000 0.974 155 S CB -0.185 63.004 63.200 -0.018 0.000 0.786 155 S HN 0.766 nan 8.310 nan 0.000 0.492 156 L N 0.410 121.608 121.223 -0.042 0.000 2.072 156 L HA 0.101 4.441 4.340 0.000 0.000 0.205 156 L C 2.145 178.945 176.870 -0.117 0.000 1.079 156 L CA 1.507 56.307 54.840 -0.067 0.000 0.752 156 L CB -0.449 41.543 42.059 -0.112 0.000 0.906 156 L HN 0.272 nan 8.230 nan 0.000 0.436 157 M N -0.496 119.036 119.600 -0.113 0.000 2.279 157 M HA -0.159 4.321 4.480 0.000 0.000 0.264 157 M C 1.676 177.890 176.300 -0.143 0.000 1.062 157 M CA 1.170 56.401 55.300 -0.115 0.000 1.099 157 M CB -1.185 31.364 32.600 -0.085 0.000 1.394 157 M HN 0.289 nan 8.290 nan 0.000 0.426 158 D N -0.753 119.523 120.400 -0.206 0.000 2.144 158 D HA -0.141 4.499 4.640 0.000 0.000 0.200 158 D C 1.862 177.933 176.300 -0.381 0.000 0.978 158 D CA 1.314 55.123 54.000 -0.318 0.000 0.833 158 D CB -0.273 40.253 40.800 -0.458 0.000 0.961 158 D HN 0.345 nan 8.370 nan 0.000 0.470 159 Y N 0.130 120.360 120.300 -0.117 0.000 2.314 159 Y HA 0.003 4.553 4.550 0.000 0.000 0.294 159 Y C 2.354 178.179 175.900 -0.125 0.000 1.119 159 Y CA 0.472 58.502 58.100 -0.116 0.000 1.179 159 Y CB -0.268 38.111 38.460 -0.134 0.000 1.025 159 Y HN -0.121 nan 8.280 nan 0.000 0.541 160 M N -0.443 119.126 119.600 -0.053 0.000 2.080 160 M HA -0.215 4.266 4.480 0.000 0.000 0.260 160 M C 2.476 178.740 176.300 -0.060 0.000 1.068 160 M CA 2.351 57.596 55.300 -0.092 0.000 1.109 160 M CB -1.906 30.607 32.600 -0.144 0.000 1.342 160 M HN 0.650 nan 8.290 nan 0.000 0.405 161 H N -0.390 118.637 119.070 -0.072 0.000 2.352 161 H HA -0.146 4.411 4.556 0.000 0.000 0.299 161 H C 1.530 176.832 175.328 -0.043 0.000 1.097 161 H CA 2.145 58.157 56.048 -0.061 0.000 1.311 161 H CB -0.841 28.874 29.762 -0.080 0.000 1.377 161 H HN 0.366 nan 8.280 nan 0.000 0.504 162 D N -0.254 120.123 120.400 -0.039 0.000 2.339 162 D HA 0.126 4.766 4.640 0.000 0.000 0.217 162 D C 0.593 176.903 176.300 0.017 0.000 1.050 162 D CA 0.431 54.424 54.000 -0.012 0.000 0.856 162 D CB -0.214 40.577 40.800 -0.014 0.000 0.922 162 D HN 0.495 nan 8.370 nan 0.000 0.518 163 S N 0.373 116.082 115.700 0.015 0.000 2.525 163 S HA 0.203 4.673 4.470 0.000 0.000 0.285 163 S C 0.840 175.452 174.600 0.020 0.000 1.283 163 S CA 0.346 58.561 58.200 0.026 0.000 1.072 163 S CB 0.606 63.812 63.200 0.010 0.000 0.867 163 S HN 0.335 nan 8.310 nan 0.000 0.492 164 D N 3.693 124.111 120.400 0.031 0.000 2.358 164 D HA 0.179 4.819 4.640 0.000 0.000 0.224 164 D C 0.282 176.604 176.300 0.037 0.000 1.123 164 D CA -0.347 53.670 54.000 0.029 0.000 0.833 164 D CB -0.153 40.665 40.800 0.030 0.000 0.946 164 D HN 0.536 nan 8.370 nan 0.000 0.505 165 N N 0.431 119.156 118.700 0.040 0.000 2.500 165 N HA 0.073 4.814 4.740 0.000 0.000 0.236 165 N C 1.224 176.755 175.510 0.035 0.000 1.022 165 N CA -0.176 52.908 53.050 0.057 0.000 0.935 165 N CB 1.327 39.867 38.487 0.088 0.000 1.147 165 N HN 0.072 nan 8.380 nan 0.000 0.512 166 K N 2.031 122.457 120.400 0.043 0.000 2.057 166 K HA -0.076 4.244 4.320 0.000 0.000 0.207 166 K C 1.954 178.576 176.600 0.036 0.000 1.049 166 K CA 1.329 57.636 56.287 0.033 0.000 0.931 166 K CB -0.657 31.864 32.500 0.036 0.000 0.714 166 K HN 0.684 nan 8.250 nan 0.000 0.440 167 A N 0.856 123.723 122.820 0.078 0.000 1.902 167 A HA -0.078 4.242 4.320 0.000 0.000 0.217 167 A C 2.220 179.809 177.584 0.008 0.000 1.181 167 A CA 1.736 53.847 52.037 0.124 0.000 0.623 167 A CB -0.567 18.593 19.000 0.266 0.000 0.818 167 A HN 0.326 nan 8.150 nan 0.000 0.443 168 L N 0.134 121.252 121.223 -0.176 0.000 2.046 168 L HA -0.095 4.245 4.340 0.000 0.000 0.208 168 L C 2.487 179.221 176.870 -0.225 0.000 1.077 168 L CA 2.580 57.089 54.840 -0.553 0.000 0.747 168 L CB -0.709 41.044 42.059 -0.510 0.000 0.896 168 L HN 0.302 nan 8.230 nan 0.000 0.432 169 S N -0.354 115.287 115.700 -0.099 0.000 2.368 169 S HA -0.210 4.260 4.470 0.000 0.000 0.225 169 S C 1.911 176.492 174.600 -0.032 0.000 1.030 169 S CA 1.565 59.737 58.200 -0.047 0.000 0.999 169 S CB -0.309 62.877 63.200 -0.023 0.000 0.844 169 S HN 0.460 nan 8.310 nan 0.000 0.459 170 K N 0.583 120.970 120.400 -0.022 0.000 2.057 170 K HA -0.056 4.265 4.320 0.000 0.000 0.207 170 K C 2.130 178.728 176.600 -0.003 0.000 1.049 170 K CA 1.062 57.349 56.287 -0.000 0.000 0.931 170 K CB -0.328 32.185 32.500 0.023 0.000 0.714 170 K HN 0.197 nan 8.250 nan 0.000 0.440 171 L N 0.714 121.921 121.223 -0.027 0.000 2.027 171 L HA -0.138 4.202 4.340 0.000 0.000 0.206 171 L C 1.974 178.834 176.870 -0.016 0.000 1.074 171 L CA 1.444 56.272 54.840 -0.019 0.000 0.745 171 L CB -0.285 41.741 42.059 -0.054 0.000 0.898 171 L HN -0.115 nan 8.230 nan 0.000 0.433 172 V N 0.299 120.200 119.914 -0.021 0.000 2.343 172 V HA -0.282 3.839 4.120 0.000 0.000 0.247 172 V C 2.816 178.914 176.094 0.007 0.000 1.051 172 V CA 1.630 63.939 62.300 0.015 0.000 1.036 172 V CB -1.401 30.443 31.823 0.035 0.000 0.654 172 V HN 0.617 nan 8.190 nan 0.000 0.451 173 A N -0.028 122.792 122.820 -0.001 0.000 1.930 173 A HA -0.065 4.255 4.320 0.000 0.000 0.217 173 A C 2.392 179.977 177.584 0.002 0.000 1.175 173 A CA 1.883 53.920 52.037 0.000 0.000 0.627 173 A CB -0.686 18.314 19.000 -0.000 0.000 0.815 173 A HN 0.569 nan 8.150 nan 0.000 0.443 174 A N -1.471 121.352 122.820 0.004 0.000 2.015 174 A HA -0.091 4.229 4.320 0.000 0.000 0.219 174 A C 1.752 179.335 177.584 -0.001 0.000 1.163 174 A CA 1.477 53.518 52.037 0.006 0.000 0.646 174 A CB -0.859 18.149 19.000 0.013 0.000 0.806 174 A HN 0.584 nan 8.150 nan 0.000 0.448 175 C N -0.343 118.955 119.300 -0.003 0.000 2.525 175 C HA 0.481 4.942 4.460 0.000 0.000 0.313 175 C C 1.768 176.752 174.990 -0.009 0.000 1.311 175 C CA -0.310 58.702 59.018 -0.010 0.000 1.725 175 C CB -1.458 26.279 27.740 -0.006 0.000 1.926 175 C HN 0.949 nan 8.230 nan 0.000 0.595 176 G N 0.996 109.791 108.800 -0.008 0.000 2.321 176 G HA2 -0.034 3.926 3.960 0.000 0.000 0.287 176 G HA3 -0.034 3.926 3.960 0.000 0.000 0.287 176 G C 1.031 175.929 174.900 -0.002 0.000 1.018 176 G CA 0.596 45.691 45.100 -0.009 0.000 0.855 176 G HN 1.549 nan 8.290 nan 0.000 0.507 177 G N -1.457 107.346 108.800 0.006 0.000 2.168 177 G HA2 -0.331 3.630 3.960 0.000 0.000 0.257 177 G HA3 -0.331 3.630 3.960 0.000 0.000 0.257 177 G C 0.477 175.392 174.900 0.026 0.000 0.997 177 G CA 0.778 45.886 45.100 0.014 0.000 0.708 177 G HN 1.071 nan 8.290 nan 0.000 0.520 178 R N 0.474 120.989 120.500 0.024 0.000 2.325 178 R HA 0.482 4.822 4.340 0.000 0.000 0.323 178 R C 0.785 177.126 176.300 0.068 0.000 1.177 178 R CA 0.332 56.449 56.100 0.029 0.000 1.018 178 R CB -0.093 30.209 30.300 0.004 0.000 1.070 178 R HN 0.685 nan 8.270 nan 0.000 0.495 179 I N -1.875 118.756 120.570 0.102 0.000 2.828 179 I HA 0.652 4.822 4.170 0.000 0.000 0.302 179 I C -0.865 175.358 176.117 0.178 0.000 1.101 179 I CA -1.070 60.353 61.300 0.206 0.000 1.031 179 I CB 2.380 40.544 38.000 0.274 0.000 1.231 179 I HN 0.396 nan 8.210 nan 0.000 0.427 180 C N 4.402 123.858 119.300 0.260 0.000 2.811 180 C HA 0.853 5.313 4.460 0.000 0.000 0.352 180 C C 0.235 175.423 174.990 0.330 0.000 1.098 180 C CA 0.010 59.161 59.018 0.221 0.000 1.295 180 C CB 0.815 28.649 27.740 0.157 0.000 1.758 180 C HN 1.142 nan 8.230 nan 0.000 0.488 181 A N 3.895 126.889 122.820 0.291 0.000 2.302 181 A HA 0.872 5.192 4.320 0.000 0.000 0.285 181 A C -1.080 176.778 177.584 0.457 0.000 1.105 181 A CA -0.133 52.127 52.037 0.372 0.000 0.816 181 A CB 0.472 19.611 19.000 0.233 0.000 1.067 181 A HN 1.047 nan 8.150 nan 0.000 0.489 182 F N 1.314 121.425 119.950 0.269 0.000 2.651 182 F HA 0.293 4.820 4.527 0.000 0.000 0.329 182 F C -0.531 175.107 175.800 -0.269 0.000 1.186 182 F CA -0.604 57.424 58.000 0.048 0.000 1.046 182 F CB 1.677 40.688 39.000 0.019 0.000 1.296 182 F HN 0.596 nan 8.300 nan 0.000 0.497 183 N N 4.068 122.434 118.700 -0.556 0.000 2.439 183 N HA 0.366 5.106 4.740 0.000 0.000 0.249 183 N C -0.457 174.883 175.510 -0.283 0.000 1.003 183 N CA 0.438 53.093 53.050 -0.658 0.000 0.942 183 N CB 0.783 38.955 38.487 -0.526 0.000 1.115 183 N HN 0.895 nan 8.380 nan 0.000 0.505 189 S N 0.247 115.957 115.700 0.017 0.000 2.353 189 S HA -0.061 4.409 4.470 0.000 0.000 0.222 189 S C 2.230 176.840 174.600 0.016 0.000 1.035 189 S CA 3.061 61.275 58.200 0.022 0.000 1.025 189 S CB -1.439 61.770 63.200 0.015 0.000 0.902 189 S HN 1.599 nan 8.310 nan 0.000 0.440 190 N N 0.274 118.971 118.700 -0.005 0.000 2.223 190 N HA 0.021 4.761 4.740 0.000 0.000 0.185 190 N C 2.238 177.708 175.510 -0.066 0.000 1.016 190 N CA 2.514 55.548 53.050 -0.028 0.000 0.863 190 N CB -1.390 37.077 38.487 -0.033 0.000 0.983 190 N HN 0.914 nan 8.380 nan 0.000 0.429 191 Q N -0.921 118.844 119.800 -0.059 0.000 2.079 191 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 191 Q C 2.256 178.236 176.000 -0.032 0.000 0.974 191 Q CA 2.165 57.914 55.803 -0.089 0.000 0.840 191 Q CB -1.881 26.835 28.738 -0.036 0.000 0.898 191 Q HN 0.916 nan 8.270 nan 0.000 0.430 192 D N 1.210 121.647 120.400 0.062 0.000 2.144 192 D HA -0.203 4.438 4.640 0.000 0.000 0.199 192 D C 1.791 178.194 176.300 0.171 0.000 0.984 192 D CA 1.234 55.351 54.000 0.195 0.000 0.834 192 D CB -0.550 40.367 40.800 0.195 0.000 0.955 192 D HN 0.611 nan 8.370 nan 0.000 0.465 193 D N 0.226 120.668 120.400 0.070 0.000 2.117 193 D HA -0.147 4.493 4.640 0.000 0.000 0.198 193 D C 2.602 178.898 176.300 -0.006 0.000 0.982 193 D CA 1.638 55.666 54.000 0.047 0.000 0.828 193 D CB -0.419 40.393 40.800 0.021 0.000 0.967 193 D HN 0.817 nan 8.370 nan 0.000 0.464 194 Q N 0.508 120.247 119.800 -0.102 0.000 2.230 194 Q HA -0.033 4.308 4.340 0.000 0.000 0.202 194 Q C 2.072 178.023 176.000 -0.082 0.000 0.963 194 Q CA 0.856 56.556 55.803 -0.171 0.000 0.866 194 Q CB -0.216 28.243 28.738 -0.465 0.000 0.931 194 Q HN 0.070 nan 8.270 nan 0.000 0.452 195 V N 1.198 121.040 119.914 -0.120 0.000 2.358 195 V HA -0.237 3.883 4.120 0.000 0.000 0.246 195 V C 2.472 178.303 176.094 -0.439 0.000 1.047 195 V CA 1.930 64.082 62.300 -0.248 0.000 1.035 195 V CB -0.531 31.012 31.823 -0.467 0.000 0.658 195 V HN 0.371 nan 8.190 nan 0.000 0.452 196 K N -0.020 120.255 120.400 -0.208 0.000 2.032 196 K HA -0.228 4.092 4.320 0.000 0.000 0.209 196 K C 2.412 179.016 176.600 0.007 0.000 1.048 196 K CA 2.095 58.409 56.287 0.046 0.000 0.927 196 K CB -0.492 32.168 32.500 0.267 0.000 0.712 196 K HN 0.634 nan 8.250 nan 0.000 0.441 197 E N 0.050 120.257 120.200 0.012 0.000 2.058 197 E HA -0.144 4.206 4.350 0.000 0.000 0.194 197 E C 2.065 178.679 176.600 0.024 0.000 0.997 197 E CA 1.515 57.934 56.400 0.031 0.000 0.801 197 E CB -0.584 29.143 29.700 0.045 0.000 0.746 197 E HN 0.483 nan 8.360 nan 0.000 0.450 198 L N 0.120 121.354 121.223 0.019 0.000 2.056 198 L HA -0.043 4.297 4.340 0.000 0.000 0.207 198 L C 2.382 179.207 176.870 -0.075 0.000 1.078 198 L CA 2.081 56.921 54.840 0.001 0.000 0.749 198 L CB -0.555 41.525 42.059 0.036 0.000 0.901 198 L HN 0.259 nan 8.230 nan 0.000 0.433 199 M N -0.646 118.850 119.600 -0.173 0.000 2.279 199 M HA -0.170 4.311 4.480 0.000 0.000 0.264 199 M C 1.783 178.064 176.300 -0.031 0.000 1.062 199 M CA 1.199 56.395 55.300 -0.172 0.000 1.099 199 M CB -1.382 30.991 32.600 -0.379 0.000 1.394 199 M HN 0.276 nan 8.290 nan 0.000 0.426 200 D N -0.123 120.277 120.400 0.000 0.000 2.117 200 D HA -0.083 4.558 4.640 0.000 0.000 0.198 200 D C 2.178 178.488 176.300 0.017 0.000 0.982 200 D CA 1.063 55.081 54.000 0.030 0.000 0.828 200 D CB -0.278 40.547 40.800 0.042 0.000 0.967 200 D HN 0.335 nan 8.370 nan 0.000 0.464 201 C N 0.543 119.848 119.300 0.008 0.000 2.436 201 C HA -0.081 4.379 4.460 0.000 0.000 0.277 201 C C 2.825 177.813 174.990 -0.002 0.000 1.241 201 C CA 0.003 59.025 59.018 0.007 0.000 1.721 201 C CB -1.060 26.687 27.740 0.012 0.000 2.043 201 C HN 0.314 nan 8.230 nan 0.000 0.472 202 I N 0.962 121.525 120.570 -0.012 0.000 2.118 202 I HA -0.227 3.943 4.170 0.000 0.000 0.241 202 I C 2.676 178.795 176.117 0.003 0.000 1.070 202 I CA 1.558 62.852 61.300 -0.010 0.000 1.327 202 I CB -0.565 37.420 38.000 -0.026 0.000 1.034 202 I HN 0.333 nan 8.210 nan 0.000 0.405 203 E N 0.486 120.692 120.200 0.010 0.000 2.110 203 E HA -0.232 4.119 4.350 0.000 0.000 0.193 203 E C 1.803 178.412 176.600 0.015 0.000 0.988 203 E CA 1.177 57.588 56.400 0.020 0.000 0.804 203 E CB -0.403 29.319 29.700 0.037 0.000 0.745 203 E HN 0.462 nan 8.360 nan 0.000 0.458 204 D N 0.407 120.813 120.400 0.011 0.000 2.117 204 D HA -0.137 4.503 4.640 0.000 0.000 0.197 204 D C 2.094 178.390 176.300 -0.006 0.000 0.987 204 D CA 0.502 54.505 54.000 0.005 0.000 0.829 204 D CB -0.136 40.666 40.800 0.005 0.000 0.961 204 D HN 0.097 nan 8.370 nan 0.000 0.460 205 L N 0.750 121.965 121.223 -0.014 0.000 2.017 205 L HA -0.114 4.226 4.340 0.000 0.000 0.208 205 L C 2.281 179.134 176.870 -0.028 0.000 1.073 205 L CA 1.425 56.242 54.840 -0.038 0.000 0.745 205 L CB -0.716 41.316 42.059 -0.044 0.000 0.894 205 L HN 0.020 nan 8.230 nan 0.000 0.432 206 L N -1.391 119.838 121.223 0.010 0.000 2.042 206 L HA -0.265 4.076 4.340 0.000 0.000 0.210 206 L C 2.600 179.487 176.870 0.029 0.000 1.076 206 L CA 1.816 56.681 54.840 0.041 0.000 0.749 206 L CB -0.412 41.671 42.059 0.040 0.000 0.893 206 L HN 0.350 nan 8.230 nan 0.000 0.432 207 M N -0.725 118.885 119.600 0.016 0.000 2.117 207 M HA -0.231 4.249 4.480 0.000 0.000 0.262 207 M C 2.524 178.828 176.300 0.007 0.000 1.065 207 M CA 1.928 57.236 55.300 0.014 0.000 1.114 207 M CB -0.208 32.400 32.600 0.012 0.000 1.361 207 M HN 0.176 nan 8.290 nan 0.000 0.408 208 E N 0.387 120.584 120.200 -0.006 0.000 2.118 208 E HA -0.179 4.171 4.350 0.000 0.000 0.195 208 E C 1.521 178.111 176.600 -0.017 0.000 0.992 208 E CA 1.236 57.626 56.400 -0.017 0.000 0.804 208 E CB -0.214 29.465 29.700 -0.035 0.000 0.741 208 E HN 0.371 nan 8.360 nan 0.000 0.458 209 K N 0.645 121.035 120.400 -0.017 0.000 2.458 209 K HA 0.150 4.470 4.320 0.000 0.000 0.194 209 K C 0.463 177.088 176.600 0.041 0.000 1.024 209 K CA 0.346 56.636 56.287 0.005 0.000 1.108 209 K CB -0.316 32.186 32.500 0.003 0.000 0.846 209 K HN 0.364 nan 8.250 nan 0.000 0.518 210 N N 0.848 119.568 118.700 0.032 0.000 2.716 210 N HA -0.218 4.522 4.740 0.000 0.000 0.250 210 N C 0.690 176.235 175.510 0.059 0.000 1.033 210 N CA 0.951 54.023 53.050 0.036 0.000 0.727 210 N CB -1.419 37.084 38.487 0.027 0.000 0.950 210 N HN 0.523 nan 8.380 nan 0.000 0.541 211 G N -0.665 108.184 108.800 0.081 0.000 2.189 211 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 211 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 211 G C -0.191 174.841 174.900 0.220 0.000 0.975 211 G CA 0.596 45.770 45.100 0.123 0.000 0.644 211 G HN 0.551 nan 8.290 nan 0.000 0.537 212 D N 0.808 121.308 120.400 0.165 0.000 2.350 212 D HA 0.435 5.075 4.640 0.000 0.000 0.249 212 D C 1.047 177.427 176.300 0.133 0.000 1.119 212 D CA 0.249 54.305 54.000 0.093 0.000 0.886 212 D CB 0.568 41.365 40.800 -0.005 0.000 1.195 212 D HN 0.759 nan 8.370 nan 0.000 0.437 213 H N -0.666 118.338 119.070 -0.110 0.000 2.505 213 H HA 0.280 4.836 4.556 0.000 0.000 0.355 213 H C -0.555 174.559 175.328 -0.357 0.000 1.179 213 H CA -0.910 54.876 56.048 -0.436 0.000 1.343 213 H CB 0.351 29.578 29.762 -0.892 0.000 1.501 213 H HN 0.336 nan 8.280 nan 0.000 0.569 214 Y N 1.095 120.982 120.300 -0.689 0.000 2.346 214 Y HA 0.337 4.887 4.550 0.001 0.000 0.330 214 Y C 0.061 175.770 175.900 -0.318 0.000 1.178 214 Y CA 0.360 58.017 58.100 -0.739 0.000 1.331 214 Y CB 0.983 38.907 38.460 -0.894 0.000 1.253 214 Y HN 0.947 nan 8.280 nan 0.000 0.529 215 T N 5.086 119.119 114.554 -0.869 0.000 2.864 215 T HA 0.612 4.963 4.350 0.000 0.000 0.299 215 T C -1.487 172.896 174.700 -0.529 0.000 1.166 215 T CA -0.707 61.094 62.100 -0.499 0.000 1.007 215 T CB 0.821 69.550 68.868 -0.231 0.000 1.219 215 T HN 0.946 nan 8.240 nan 0.000 0.506 216 N N -0.375 118.319 118.700 -0.009 0.000 3.039 216 N HA 0.420 5.160 4.740 0.000 0.000 0.257 216 N C 1.168 176.742 175.510 0.107 0.000 1.497 216 N CA -0.161 52.907 53.050 0.030 0.000 0.861 216 N CB 0.100 38.662 38.487 0.126 0.000 1.479 216 N HN 0.660 nan 8.380 nan 0.000 0.547 217 G N -0.457 108.376 108.800 0.056 0.000 2.450 217 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 217 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 217 G C 0.967 175.871 174.900 0.006 0.000 1.130 217 G CA 1.089 46.205 45.100 0.026 0.000 0.760 217 G HN 0.439 nan 8.290 nan 0.000 0.557 218 L N -0.557 120.644 121.223 -0.037 0.000 2.109 218 L HA 0.197 4.537 4.340 0.000 0.000 0.207 218 L C 2.514 179.350 176.870 -0.058 0.000 1.086 218 L CA 1.111 55.843 54.840 -0.181 0.000 0.760 218 L CB -0.848 40.886 42.059 -0.541 0.000 0.910 218 L HN 0.369 nan 8.230 nan 0.000 0.437 219 Y N -0.281 120.131 120.300 0.186 0.000 2.181 219 Y HA -0.229 4.322 4.550 0.000 0.000 0.288 219 Y C 2.797 178.744 175.900 0.079 0.000 1.146 219 Y CA 1.614 59.821 58.100 0.179 0.000 1.164 219 Y CB -0.572 37.978 38.460 0.149 0.000 0.982 219 Y HN 0.406 nan 8.280 nan 0.000 0.515 220 S N 0.201 116.014 115.700 0.188 0.000 2.382 220 S HA -0.196 4.274 4.470 0.000 0.000 0.228 220 S C 1.922 176.560 174.600 0.065 0.000 1.027 220 S CA 1.608 59.869 58.200 0.101 0.000 0.991 220 S CB -0.773 62.464 63.200 0.062 0.000 0.823 220 S HN 0.334 nan 8.310 nan 0.000 0.469 221 L N 0.597 121.843 121.223 0.038 0.000 2.046 221 L HA 0.020 4.360 4.340 0.000 0.000 0.208 221 L C 2.076 178.958 176.870 0.018 0.000 1.077 221 L CA 1.325 56.168 54.840 0.005 0.000 0.747 221 L CB -0.398 41.638 42.059 -0.038 0.000 0.896 221 L HN 0.405 nan 8.230 nan 0.000 0.432 222 I N -0.179 120.417 120.570 0.043 0.000 2.179 222 I HA -0.324 3.847 4.170 0.000 0.000 0.242 222 I C 3.010 179.170 176.117 0.071 0.000 1.088 222 I CA 1.943 63.282 61.300 0.065 0.000 1.357 222 I CB -1.042 37.032 38.000 0.123 0.000 1.051 222 I HN 0.466 nan 8.210 nan 0.000 0.409 223 Q N 0.419 120.271 119.800 0.088 0.000 2.234 223 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 223 Q C 2.339 178.366 176.000 0.045 0.000 0.980 223 Q CA 2.012 57.857 55.803 0.069 0.000 0.869 223 Q CB -1.013 27.771 28.738 0.076 0.000 0.912 223 Q HN 0.559 nan 8.270 nan 0.000 0.436 224 R N -0.121 120.401 120.500 0.036 0.000 2.100 224 R HA 0.223 4.564 4.340 0.000 0.000 0.220 224 R C 1.831 178.143 176.300 0.019 0.000 1.091 224 R CA 0.699 56.813 56.100 0.023 0.000 0.986 224 R CB -0.048 30.262 30.300 0.016 0.000 0.888 224 R HN 0.566 nan 8.270 nan 0.000 0.444 225 S N 0.000 115.711 115.700 0.019 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.209 58.200 0.014 0.000 1.107 225 S CB 0.000 63.204 63.200 0.007 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517