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 2xtn_1_A DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRKQAFES KLGSQTLTKT CSKSQGSWGN DATA SEQUENCE REIVIIDTPD MFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAMGH TIVLFTHKED LXXGSLMDYM HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNRAEGSN QDDQVKELMD CIEDLLMEKN GDHYTNGLYS DATA SEQUENCE LIQRSKCGPV 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 0.000 174.601 174.600 0.002 0.000 1.055 21 S CA 0.000 58.208 58.200 0.014 0.000 1.107 21 S CB 0.000 63.210 63.200 0.016 0.000 0.593 22 E N 1.315 121.527 120.200 0.019 0.000 2.413 22 E HA 0.307 4.536 4.350 -0.203 0.000 0.263 22 E C -0.905 175.664 176.600 -0.051 0.000 1.015 22 E CA 0.112 56.526 56.400 0.022 0.000 0.916 22 E CB 0.947 30.683 29.700 0.060 0.000 0.947 22 E HN 0.466 nan 8.360 nan 0.000 0.440 23 L N 4.232 125.417 121.223 -0.063 0.000 2.342 23 L HA 0.336 4.554 4.340 -0.203 0.000 0.276 23 L C -0.675 176.233 176.870 0.063 0.000 0.997 23 L CA -0.446 54.295 54.840 -0.164 0.000 0.838 23 L CB 0.644 42.606 42.059 -0.161 0.000 1.224 23 L HN 0.381 nan 8.230 nan 0.000 0.416 24 R N 5.739 126.413 120.500 0.291 0.000 2.265 24 R HA 0.621 4.840 4.340 -0.203 0.000 0.319 24 R C -1.044 175.301 176.300 0.075 0.000 1.006 24 R CA -0.438 55.745 56.100 0.139 0.000 0.880 24 R CB 1.604 31.939 30.300 0.058 0.000 1.077 24 R HN 0.546 nan 8.270 nan 0.000 0.454 25 I N 4.631 125.212 120.570 0.018 0.000 2.436 25 I HA 0.371 4.419 4.170 -0.203 0.000 0.289 25 I C -0.282 175.797 176.117 -0.063 0.000 1.010 25 I CA -0.715 60.565 61.300 -0.033 0.000 1.098 25 I CB 1.958 39.941 38.000 -0.029 0.000 1.266 25 I HN 0.418 nan 8.210 nan 0.000 0.434 26 I N 6.678 127.171 120.570 -0.128 0.000 2.336 26 I HA 0.324 4.372 4.170 -0.203 0.000 0.292 26 I C -0.358 175.667 176.117 -0.153 0.000 0.991 26 I CA -0.642 60.580 61.300 -0.130 0.000 1.227 26 I CB 1.311 39.202 38.000 -0.183 0.000 1.366 26 I HN 0.309 nan 8.210 nan 0.000 0.466 27 L N 7.621 128.767 121.223 -0.128 0.000 2.315 27 L HA 0.397 4.615 4.340 -0.203 0.000 0.283 27 L C 0.099 176.903 176.870 -0.110 0.000 1.089 27 L CA -0.457 54.295 54.840 -0.148 0.000 0.833 27 L CB 0.566 42.518 42.059 -0.177 0.000 1.170 27 L HN 0.453 nan 8.230 nan 0.000 0.442 28 V N 0.451 120.233 119.914 -0.221 0.000 3.113 28 V HA 1.119 5.117 4.120 -0.203 0.000 0.316 28 V C 0.126 175.983 176.094 -0.394 0.000 1.125 28 V CA -0.082 61.954 62.300 -0.440 0.000 1.026 28 V CB 1.621 32.961 31.823 -0.806 0.000 1.080 28 V HN 0.926 nan 8.190 nan 0.000 0.444 29 G N 0.600 109.099 108.800 -0.502 0.000 2.353 29 G HA2 0.100 3.938 3.960 -0.203 0.000 0.424 29 G HA3 0.100 3.938 3.960 -0.203 0.000 0.424 29 G C -0.860 174.060 174.900 0.033 0.000 1.320 29 G CA -0.424 44.554 45.100 -0.203 0.000 0.995 29 G HN 1.162 nan 8.290 nan 0.000 0.580 30 K N -0.114 120.305 120.400 0.032 0.000 2.469 30 K HA 0.374 4.573 4.320 -0.203 0.000 0.274 30 K C 0.914 177.566 176.600 0.086 0.000 0.983 30 K CA 0.623 56.956 56.287 0.076 0.000 0.974 30 K CB 0.324 32.831 32.500 0.012 0.000 0.913 30 K HN 0.726 nan 8.250 nan 0.000 0.493 31 T N 1.963 116.582 114.554 0.108 0.000 2.940 31 T HA 0.191 4.419 4.350 -0.203 0.000 0.309 31 T C 1.024 175.761 174.700 0.062 0.000 1.056 31 T CA 1.315 63.468 62.100 0.089 0.000 1.137 31 T CB -0.081 68.842 68.868 0.092 0.000 0.976 31 T HN 0.837 nan 8.240 nan 0.000 0.547 32 G N 2.914 111.750 108.800 0.060 0.000 2.179 32 G HA2 -0.332 3.506 3.960 -0.203 0.000 0.260 32 G HA3 -0.332 3.506 3.960 -0.203 0.000 0.260 32 G C 0.989 175.937 174.900 0.080 0.000 0.977 32 G CA 1.174 46.312 45.100 0.062 0.000 0.641 32 G HN 1.286 nan 8.290 nan 0.000 0.533 33 T N -1.901 112.696 114.554 0.072 0.000 3.072 33 T HA 0.392 4.620 4.350 -0.203 0.000 0.266 33 T C 2.189 176.970 174.700 0.136 0.000 1.127 33 T CA 1.573 63.729 62.100 0.092 0.000 1.107 33 T CB 0.141 69.037 68.868 0.046 0.000 0.910 33 T HN 2.255 nan 8.240 nan 0.000 0.513 34 G N 1.250 110.111 108.800 0.102 0.000 2.173 34 G HA2 -0.193 3.646 3.960 -0.203 0.000 0.174 34 G HA3 -0.193 3.646 3.960 -0.203 0.000 0.174 34 G C 0.591 175.518 174.900 0.046 0.000 1.025 34 G CA 0.149 45.299 45.100 0.083 0.000 0.706 34 G HN 0.479 nan 8.290 nan 0.000 0.499 35 K N 0.325 120.736 120.400 0.018 0.000 1.985 35 K HA -0.067 4.131 4.320 -0.203 0.000 0.210 35 K C 2.650 179.220 176.600 -0.048 0.000 1.047 35 K CA 1.813 58.080 56.287 -0.032 0.000 0.932 35 K CB -0.275 32.199 32.500 -0.044 0.000 0.716 35 K HN 0.328 nan 8.250 nan 0.000 0.439 36 S N 1.020 116.703 115.700 -0.028 0.000 2.368 36 S HA -0.161 4.188 4.470 -0.203 0.000 0.225 36 S C 2.176 176.856 174.600 0.133 0.000 1.030 36 S CA 1.256 59.459 58.200 0.005 0.000 0.999 36 S CB -0.310 62.937 63.200 0.079 0.000 0.844 36 S HN 0.442 nan 8.310 nan 0.000 0.459 37 A N 1.678 124.561 122.820 0.104 0.000 1.940 37 A HA 0.031 4.229 4.320 -0.203 0.000 0.219 37 A C 2.361 180.033 177.584 0.146 0.000 1.176 37 A CA 1.803 53.906 52.037 0.110 0.000 0.631 37 A CB -1.098 17.942 19.000 0.065 0.000 0.814 37 A HN 0.529 nan 8.150 nan 0.000 0.446 38 A N -0.523 122.387 122.820 0.150 0.000 1.902 38 A HA 0.131 4.329 4.320 -0.203 0.000 0.217 38 A C 2.432 180.165 177.584 0.248 0.000 1.181 38 A CA 1.907 54.090 52.037 0.242 0.000 0.623 38 A CB -1.406 17.660 19.000 0.110 0.000 0.818 38 A HN 0.751 nan 8.150 nan 0.000 0.443 39 G N 0.082 108.997 108.800 0.191 0.000 2.440 39 G HA2 -0.290 3.548 3.960 -0.203 0.000 0.218 39 G HA3 -0.290 3.548 3.960 -0.203 0.000 0.218 39 G C 1.390 176.517 174.900 0.378 0.000 1.154 39 G CA 1.144 46.439 45.100 0.325 0.000 0.767 39 G HN 0.532 nan 8.290 nan 0.000 0.552 40 N N 0.916 119.815 118.700 0.332 0.000 2.120 40 N HA -0.069 4.549 4.740 -0.203 0.000 0.188 40 N C 2.528 178.100 175.510 0.104 0.000 1.024 40 N CA 1.276 54.432 53.050 0.177 0.000 0.852 40 N CB -0.440 38.131 38.487 0.140 0.000 1.003 40 N HN 0.219 nan 8.380 nan 0.000 0.424 41 S N 0.900 116.662 115.700 0.103 0.000 2.368 41 S HA 0.025 4.373 4.470 -0.203 0.000 0.225 41 S C 2.073 176.684 174.600 0.018 0.000 1.030 41 S CA 0.626 58.821 58.200 -0.008 0.000 0.999 41 S CB -0.130 62.993 63.200 -0.129 0.000 0.844 41 S HN 0.269 nan 8.310 nan 0.000 0.459 42 I N 1.021 121.681 120.570 0.150 0.000 2.252 42 I HA -0.099 3.949 4.170 -0.203 0.000 0.245 42 I C 1.689 177.868 176.117 0.104 0.000 1.102 42 I CA 1.098 62.482 61.300 0.139 0.000 1.385 42 I CB -0.188 37.912 38.000 0.167 0.000 1.064 42 I HN 0.207 nan 8.210 nan 0.000 0.414 43 L N -0.109 121.180 121.223 0.110 0.000 2.558 43 L HA 0.095 4.313 4.340 -0.203 0.000 0.225 43 L C 0.562 177.469 176.870 0.062 0.000 1.128 43 L CA 0.106 54.997 54.840 0.086 0.000 0.868 43 L CB -0.166 41.926 42.059 0.055 0.000 1.006 43 L HN 0.195 nan 8.230 nan 0.000 0.454 44 R N 0.954 121.485 120.500 0.052 0.000 3.416 44 R HA -0.204 4.014 4.340 -0.203 0.000 0.263 44 R C -0.354 175.952 176.300 0.010 0.000 1.053 44 R CA 0.904 57.021 56.100 0.028 0.000 0.705 44 R CB -1.841 28.484 30.300 0.043 0.000 1.124 44 R HN 0.531 nan 8.270 nan 0.000 0.444 45 K N -2.276 118.124 120.400 -0.001 0.000 2.607 45 K HA 0.248 4.446 4.320 -0.203 0.000 0.287 45 K C -0.896 175.681 176.600 -0.037 0.000 0.996 45 K CA -1.183 55.090 56.287 -0.023 0.000 0.876 45 K CB 1.081 33.559 32.500 -0.037 0.000 1.496 45 K HN -0.180 nan 8.250 nan 0.000 0.415 46 Q N 1.051 120.825 119.800 -0.043 0.000 3.184 46 Q HA 0.144 4.362 4.340 -0.203 0.000 0.288 46 Q C 0.594 176.525 176.000 -0.114 0.000 1.412 46 Q CA 0.241 56.019 55.803 -0.043 0.000 0.991 46 Q CB 0.651 29.377 28.738 -0.019 0.000 1.688 46 Q HN 0.729 nan 8.270 nan 0.000 0.554 47 A N 0.862 123.543 122.820 -0.233 0.000 1.968 47 A HA 0.032 4.231 4.320 -0.203 0.000 0.217 47 A C 0.241 177.447 177.584 -0.629 0.000 1.169 47 A CA 0.890 52.603 52.037 -0.540 0.000 0.638 47 A CB 0.305 18.761 19.000 -0.907 0.000 0.812 47 A HN 0.364 nan 8.150 nan 0.000 0.446 48 F N -0.295 119.672 119.950 0.028 0.000 2.507 48 F HA 0.408 4.812 4.527 -0.205 0.000 0.325 48 F C 0.142 175.958 175.800 0.027 0.000 1.116 48 F CA -1.335 56.682 58.000 0.030 0.000 0.930 48 F CB 1.211 40.232 39.000 0.036 0.000 1.146 48 F HN 0.121 nan 8.300 nan 0.000 0.447 49 E N 1.709 122.028 120.200 0.198 0.000 2.480 49 E HA 0.227 4.455 4.350 -0.203 0.000 0.258 49 E C -0.752 175.920 176.600 0.120 0.000 0.984 49 E CA 0.281 56.753 56.400 0.120 0.000 0.930 49 E CB 0.570 30.323 29.700 0.088 0.000 0.936 49 E HN 0.552 nan 8.360 nan 0.000 0.466 50 S N 4.294 120.049 115.700 0.092 0.000 2.668 50 S HA 0.470 4.818 4.470 -0.203 0.000 0.277 50 S C -1.536 173.098 174.600 0.058 0.000 1.170 50 S CA -0.820 57.429 58.200 0.080 0.000 0.994 50 S CB 0.503 63.759 63.200 0.093 0.000 1.051 50 S HN 0.580 nan 8.310 nan 0.000 0.484 51 K N 3.038 123.469 120.400 0.051 0.000 2.615 51 K HA 0.455 4.654 4.320 -0.203 0.000 0.291 51 K C -1.417 175.208 176.600 0.042 0.000 1.017 51 K CA -1.159 55.153 56.287 0.042 0.000 0.882 51 K CB 0.491 33.012 32.500 0.035 0.000 1.522 51 K HN 0.472 nan 8.250 nan 0.000 0.412 52 L N 0.882 122.128 121.223 0.037 0.000 2.453 52 L HA 0.452 4.670 4.340 -0.203 0.000 0.272 52 L C 0.353 177.243 176.870 0.032 0.000 1.182 52 L CA 1.104 55.967 54.840 0.038 0.000 0.858 52 L CB 0.758 42.837 42.059 0.034 0.000 1.120 52 L HN 0.984 nan 8.230 nan 0.000 0.474 53 G N 0.506 109.326 108.800 0.032 0.000 2.386 53 G HA2 0.129 3.968 3.960 -0.203 0.000 0.302 53 G HA3 0.129 3.968 3.960 -0.203 0.000 0.302 53 G C 0.066 174.980 174.900 0.023 0.000 1.629 53 G CA 0.027 45.142 45.100 0.025 0.000 0.917 53 G HN 0.590 nan 8.290 nan 0.000 0.676 54 S N -1.223 114.486 115.700 0.016 0.000 2.461 54 S HA 0.190 4.538 4.470 -0.203 0.000 0.228 54 S C 1.221 175.823 174.600 0.005 0.000 1.005 54 S CA 1.426 59.633 58.200 0.011 0.000 0.942 54 S CB -0.106 63.097 63.200 0.006 0.000 0.776 54 S HN 1.695 nan 8.310 nan 0.000 0.514 55 Q N 0.556 120.358 119.800 0.004 0.000 2.205 55 Q HA 0.534 4.752 4.340 -0.203 0.000 0.249 55 Q C -0.349 175.654 176.000 0.006 0.000 0.948 55 Q CA -0.742 55.058 55.803 -0.004 0.000 0.895 55 Q CB -0.385 28.348 28.738 -0.008 0.000 1.249 55 Q HN 0.320 nan 8.270 nan 0.000 0.458 56 T N 2.452 117.006 114.554 0.000 0.000 2.902 56 T HA 0.144 4.372 4.350 -0.203 0.000 0.301 56 T C 0.831 175.543 174.700 0.021 0.000 1.012 56 T CA 0.099 62.208 62.100 0.015 0.000 1.151 56 T CB 0.405 69.282 68.868 0.015 0.000 0.946 56 T HN 0.622 nan 8.240 nan 0.000 0.542 57 L N 3.915 125.157 121.223 0.031 0.000 2.185 57 L HA 0.238 4.457 4.340 -0.203 0.000 0.198 57 L C 1.292 178.186 176.870 0.039 0.000 1.079 57 L CA 1.319 56.180 54.840 0.035 0.000 0.780 57 L CB -0.417 41.668 42.059 0.043 0.000 0.955 57 L HN 0.556 nan 8.230 nan 0.000 0.462 58 T N 1.939 116.519 114.554 0.043 0.000 2.784 58 T HA 0.101 4.330 4.350 -0.203 0.000 0.291 58 T C 0.875 175.595 174.700 0.034 0.000 0.942 58 T CA -0.125 62.001 62.100 0.043 0.000 1.161 58 T CB 0.487 69.376 68.868 0.036 0.000 0.885 58 T HN 0.144 nan 8.240 nan 0.000 0.534 59 K N 1.345 121.764 120.400 0.032 0.000 2.380 59 K HA 0.186 4.384 4.320 -0.203 0.000 0.198 59 K C 0.859 177.469 176.600 0.016 0.000 1.070 59 K CA 0.153 56.453 56.287 0.022 0.000 1.040 59 K CB 1.108 33.621 32.500 0.021 0.000 0.903 59 K HN 0.562 nan 8.250 nan 0.000 0.549 60 T N -0.107 114.462 114.554 0.024 0.000 2.900 60 T HA 0.289 4.517 4.350 -0.203 0.000 0.303 60 T C -0.614 174.105 174.700 0.032 0.000 1.142 60 T CA -0.547 61.565 62.100 0.021 0.000 1.007 60 T CB 1.056 69.939 68.868 0.024 0.000 1.156 60 T HN 0.090 nan 8.240 nan 0.000 0.490 61 C N 3.346 122.662 119.300 0.027 0.000 2.703 61 C HA 0.664 5.002 4.460 -0.203 0.000 0.411 61 C C 0.920 175.956 174.990 0.076 0.000 1.290 61 C CA -0.297 58.747 59.018 0.043 0.000 2.054 61 C CB -0.615 27.152 27.740 0.045 0.000 2.732 61 C HN 0.931 nan 8.230 nan 0.000 0.650 62 S N 1.784 117.550 115.700 0.111 0.000 2.579 62 S HA 0.682 5.030 4.470 -0.203 0.000 0.272 62 S C -1.385 173.384 174.600 0.280 0.000 1.141 62 S CA -0.855 57.462 58.200 0.195 0.000 0.843 62 S CB 1.513 64.874 63.200 0.268 0.000 1.122 62 S HN 0.830 nan 8.310 nan 0.000 0.468 63 K N 0.574 121.133 120.400 0.265 0.000 2.378 63 K HA 0.713 4.911 4.320 -0.203 0.000 0.252 63 K C -1.185 175.531 176.600 0.193 0.000 0.931 63 K CA -0.364 56.074 56.287 0.251 0.000 0.794 63 K CB 2.007 34.590 32.500 0.138 0.000 1.181 63 K HN 0.748 nan 8.250 nan 0.000 0.425 64 S N 1.957 117.772 115.700 0.192 0.000 2.651 64 S HA 0.473 4.821 4.470 -0.203 0.000 0.279 64 S C -2.031 172.599 174.600 0.049 0.000 1.148 64 S CA -0.691 57.502 58.200 -0.012 0.000 0.837 64 S CB 1.497 64.474 63.200 -0.372 0.000 1.138 64 S HN 0.720 nan 8.310 nan 0.000 0.478 65 Q N 0.630 120.433 119.800 0.004 0.000 2.511 65 Q HA 0.807 5.025 4.340 -0.203 0.000 0.289 65 Q C -0.616 175.400 176.000 0.026 0.000 1.021 65 Q CA -1.285 54.540 55.803 0.036 0.000 0.785 65 Q CB 1.490 30.252 28.738 0.040 0.000 1.472 65 Q HN 0.912 nan 8.270 nan 0.000 0.411 66 G N 0.193 109.025 108.800 0.053 0.000 2.623 66 G HA2 0.499 4.337 3.960 -0.203 0.000 0.290 66 G HA3 0.499 4.337 3.960 -0.203 0.000 0.290 66 G C -1.250 173.704 174.900 0.090 0.000 1.437 66 G CA -0.381 44.755 45.100 0.061 0.000 0.798 66 G HN 0.836 nan 8.290 nan 0.000 0.488 67 S N -1.308 114.444 115.700 0.087 0.000 2.586 67 S HA 0.732 5.080 4.470 -0.203 0.000 0.274 67 S C -1.113 173.605 174.600 0.197 0.000 1.281 67 S CA -0.578 57.683 58.200 0.101 0.000 1.035 67 S CB 1.692 64.916 63.200 0.040 0.000 0.962 67 S HN 0.900 nan 8.310 nan 0.000 0.512 68 W N 1.454 122.754 121.300 0.001 0.000 3.326 68 W HA 0.508 5.166 4.660 -0.005 0.000 0.333 68 W C 0.506 177.024 176.519 -0.003 0.000 1.108 68 W CA 0.612 57.959 57.345 0.003 0.000 1.245 68 W CB 1.091 30.557 29.460 0.011 0.000 1.331 68 W HN 1.363 nan 8.180 nan 0.000 0.464 69 G N 3.764 112.319 108.800 -0.408 0.000 2.611 69 G HA2 -0.377 3.462 3.960 -0.203 0.000 0.301 69 G HA3 -0.377 3.462 3.960 -0.203 0.000 0.301 69 G C 0.425 175.277 174.900 -0.079 0.000 1.233 69 G CA 0.792 45.735 45.100 -0.261 0.000 0.993 69 G HN 0.636 nan 8.290 nan 0.000 0.553 70 N N 2.012 120.708 118.700 -0.006 0.000 2.453 70 N HA 0.223 4.841 4.740 -0.203 0.000 0.270 70 N C 0.192 175.724 175.510 0.037 0.000 1.195 70 N CA 0.181 53.234 53.050 0.006 0.000 0.902 70 N CB 0.351 38.836 38.487 -0.004 0.000 1.186 70 N HN 0.330 nan 8.380 nan 0.000 0.510 71 R N 0.432 120.977 120.500 0.075 0.000 2.740 71 R HA 0.293 4.511 4.340 -0.203 0.000 0.282 71 R C -0.369 175.978 176.300 0.079 0.000 0.969 71 R CA -0.726 55.414 56.100 0.068 0.000 0.918 71 R CB 1.713 32.055 30.300 0.069 0.000 1.175 71 R HN 0.038 nan 8.270 nan 0.000 0.464 72 E N 2.493 122.724 120.200 0.052 0.000 2.089 72 E HA 0.188 4.417 4.350 -0.203 0.000 0.284 72 E C -0.312 176.322 176.600 0.057 0.000 1.023 72 E CA -0.410 56.024 56.400 0.056 0.000 0.819 72 E CB 0.365 30.089 29.700 0.040 0.000 1.076 72 E HN 0.278 nan 8.360 nan 0.000 0.396 73 I N 5.498 126.116 120.570 0.080 0.000 2.396 73 I HA 0.142 4.190 4.170 -0.203 0.000 0.289 73 I C -0.268 175.892 176.117 0.071 0.000 1.056 73 I CA -0.500 60.842 61.300 0.069 0.000 1.365 73 I CB 0.605 38.654 38.000 0.082 0.000 1.407 73 I HN 0.266 nan 8.210 nan 0.000 0.509 74 V N 8.179 128.134 119.914 0.068 0.000 2.409 74 V HA 0.492 4.490 4.120 -0.203 0.000 0.291 74 V C 0.155 176.307 176.094 0.096 0.000 1.020 74 V CA -0.504 61.844 62.300 0.081 0.000 0.848 74 V CB 2.099 33.962 31.823 0.066 0.000 0.990 74 V HN 0.440 nan 8.190 nan 0.000 0.430 75 I N 5.807 126.469 120.570 0.155 0.000 2.465 75 I HA 0.517 4.565 4.170 -0.203 0.000 0.291 75 I C -1.055 175.186 176.117 0.207 0.000 1.014 75 I CA -0.665 60.742 61.300 0.178 0.000 1.093 75 I CB 2.221 40.384 38.000 0.272 0.000 1.267 75 I HN 0.408 nan 8.210 nan 0.000 0.431 76 I N 4.932 125.539 120.570 0.061 0.000 2.354 76 I HA 0.241 4.290 4.170 -0.203 0.000 0.286 76 I C -0.072 175.963 176.117 -0.136 0.000 1.007 76 I CA -0.146 61.170 61.300 0.027 0.000 1.167 76 I CB 1.023 39.053 38.000 0.049 0.000 1.320 76 I HN 0.433 nan 8.210 nan 0.000 0.458 77 D N 4.256 124.460 120.400 -0.326 0.000 2.283 77 D HA 0.526 5.045 4.640 -0.203 0.000 0.248 77 D C -0.308 175.913 176.300 -0.133 0.000 1.072 77 D CA -0.016 53.709 54.000 -0.458 0.000 0.929 77 D CB 1.146 41.373 40.800 -0.956 0.000 1.182 77 D HN 0.583 nan 8.370 nan 0.000 0.433 78 T N 0.141 114.664 114.554 -0.052 0.000 2.893 78 T HA 0.688 4.916 4.350 -0.203 0.000 0.291 78 T C -2.643 172.086 174.700 0.048 0.000 1.028 78 T CA -1.640 60.495 62.100 0.058 0.000 0.995 78 T CB 2.101 71.113 68.868 0.241 0.000 1.051 78 T HN 0.164 nan 8.240 nan 0.000 0.470 79 P HA 0.281 nan 4.420 nan 0.000 0.307 79 P C -0.381 176.930 177.300 0.018 0.000 1.306 79 P CA -0.230 62.880 63.100 0.016 0.000 0.742 79 P CB 0.411 32.106 31.700 -0.009 0.000 1.349 80 D N -0.323 120.090 120.400 0.022 0.000 2.934 80 D HA 0.082 4.600 4.640 -0.203 0.000 0.237 80 D C 1.184 177.447 176.300 -0.061 0.000 1.158 80 D CA -0.005 54.026 54.000 0.052 0.000 0.971 80 D CB -1.051 39.819 40.800 0.116 0.000 1.123 80 D HN 0.212 nan 8.370 nan 0.000 0.467 81 M N -1.980 117.452 119.600 -0.280 0.000 2.561 81 M HA 0.218 4.576 4.480 -0.203 0.000 0.238 81 M C -0.033 175.856 176.300 -0.685 0.000 1.131 81 M CA 0.471 55.455 55.300 -0.526 0.000 1.046 81 M CB -0.011 32.185 32.600 -0.673 0.000 1.532 81 M HN -0.075 nan 8.290 nan 0.000 0.497 82 F N 1.205 121.160 119.950 0.009 0.000 2.639 82 F HA 0.321 4.726 4.527 -0.203 0.000 0.302 82 F C 1.005 176.828 175.800 0.039 0.000 1.097 82 F CA -0.883 57.132 58.000 0.026 0.000 1.294 82 F CB -0.013 39.016 39.000 0.049 0.000 1.027 82 F HN 0.137 nan 8.300 nan 0.000 0.550 83 S N -0.294 115.456 115.700 0.083 0.000 2.592 83 S HA -0.051 4.298 4.470 -0.203 0.000 0.271 83 S C 1.095 175.704 174.600 0.014 0.000 1.326 83 S CA -0.823 57.403 58.200 0.042 0.000 1.024 83 S CB 0.739 63.866 63.200 -0.123 0.000 0.921 83 S HN 0.481 nan 8.310 nan 0.000 0.527 84 W N 2.549 123.779 121.300 -0.116 0.000 2.333 84 W HA -0.070 4.468 4.660 -0.204 0.000 0.316 84 W C 0.552 176.980 176.519 -0.153 0.000 1.215 84 W CA 0.878 58.164 57.345 -0.098 0.000 1.278 84 W CB -0.012 29.415 29.460 -0.055 0.000 1.154 84 W HN 0.633 nan 8.180 nan 0.000 0.486 85 K N 0.904 121.193 120.400 -0.185 0.000 2.090 85 K HA 0.025 4.224 4.320 -0.203 0.000 0.250 85 K C -0.484 175.850 176.600 -0.444 0.000 1.004 85 K CA -0.753 55.359 56.287 -0.292 0.000 0.919 85 K CB 0.515 32.940 32.500 -0.126 0.000 1.045 85 K HN -0.283 nan 8.250 nan 0.000 0.471 86 D N 1.342 121.581 120.400 -0.269 0.000 2.382 86 D HA -0.021 4.497 4.640 -0.203 0.000 0.259 86 D C -0.213 176.044 176.300 -0.071 0.000 1.224 86 D CA 0.567 54.456 54.000 -0.184 0.000 0.894 86 D CB 0.202 40.937 40.800 -0.108 0.000 1.127 86 D HN 0.484 nan 8.370 nan 0.000 0.487 87 H N 1.862 120.908 119.070 -0.039 0.000 2.581 87 H HA 0.271 4.706 4.556 -0.203 0.000 0.275 87 H C -0.269 175.041 175.328 -0.029 0.000 1.126 87 H CA -0.757 55.278 56.048 -0.022 0.000 1.097 87 H CB 0.515 30.273 29.762 -0.006 0.000 1.626 87 H HN 0.250 nan 8.280 nan 0.000 0.565 88 C N 0.525 119.860 119.300 0.059 0.000 2.411 88 C HA 0.107 4.445 4.460 -0.203 0.000 0.330 88 C C 1.692 176.688 174.990 0.009 0.000 1.224 88 C CA -0.597 58.429 59.018 0.015 0.000 1.770 88 C CB 1.933 29.654 27.740 -0.033 0.000 2.297 88 C HN 0.626 nan 8.230 nan 0.000 0.507 89 E N 1.308 121.512 120.200 0.007 0.000 2.110 89 E HA -0.076 4.152 4.350 -0.203 0.000 0.193 89 E C 0.789 177.390 176.600 0.002 0.000 0.988 89 E CA 1.124 57.528 56.400 0.006 0.000 0.804 89 E CB 0.131 29.835 29.700 0.006 0.000 0.745 89 E HN 0.729 nan 8.360 nan 0.000 0.458 90 A N 0.712 123.530 122.820 -0.003 0.000 3.266 90 A HA 0.213 4.411 4.320 -0.203 0.000 0.310 90 A C 0.480 178.055 177.584 -0.015 0.000 1.066 90 A CA -0.380 51.658 52.037 0.002 0.000 0.839 90 A CB 0.215 19.218 19.000 0.005 0.000 1.192 90 A HN 0.134 nan 8.150 nan 0.000 0.496 91 L N 1.277 122.488 121.223 -0.020 0.000 1.989 91 L HA -0.134 4.084 4.340 -0.203 0.000 0.211 91 L C 2.048 178.887 176.870 -0.050 0.000 1.071 91 L CA 2.902 57.708 54.840 -0.058 0.000 0.749 91 L CB -0.915 41.099 42.059 -0.075 0.000 0.890 91 L HN 0.755 nan 8.230 nan 0.000 0.431 92 Y N 0.538 120.774 120.300 -0.106 0.000 2.165 92 Y HA -0.327 4.102 4.550 -0.202 0.000 0.286 92 Y C 2.889 178.736 175.900 -0.088 0.000 1.155 92 Y CA 2.873 60.908 58.100 -0.107 0.000 1.164 92 Y CB -0.686 37.715 38.460 -0.098 0.000 0.978 92 Y HN 0.182 nan 8.280 nan 0.000 0.513 93 K N 0.358 120.631 120.400 -0.212 0.000 2.057 93 K HA -0.144 4.054 4.320 -0.203 0.000 0.207 93 K C 1.916 178.384 176.600 -0.219 0.000 1.049 93 K CA 1.876 58.007 56.287 -0.260 0.000 0.931 93 K CB -0.539 31.920 32.500 -0.068 0.000 0.714 93 K HN 0.600 nan 8.250 nan 0.000 0.440 94 E N 0.329 120.439 120.200 -0.149 0.000 2.106 94 E HA -0.043 4.185 4.350 -0.203 0.000 0.192 94 E C 2.179 178.703 176.600 -0.126 0.000 0.984 94 E CA 1.327 57.659 56.400 -0.113 0.000 0.806 94 E CB -0.478 29.166 29.700 -0.094 0.000 0.750 94 E HN 0.350 nan 8.360 nan 0.000 0.458 95 V N 1.842 121.647 119.914 -0.182 0.000 2.295 95 V HA -0.258 3.740 4.120 -0.203 0.000 0.246 95 V C 2.440 178.485 176.094 -0.082 0.000 1.049 95 V CA 1.572 63.782 62.300 -0.151 0.000 1.024 95 V CB -0.418 31.285 31.823 -0.200 0.000 0.648 95 V HN 0.199 nan 8.190 nan 0.000 0.447 96 Q N -0.050 119.589 119.800 -0.269 0.000 2.061 96 Q HA -0.185 4.033 4.340 -0.203 0.000 0.204 96 Q C 2.381 178.344 176.000 -0.062 0.000 0.984 96 Q CA 1.653 57.312 55.803 -0.241 0.000 0.846 96 Q CB -0.483 27.988 28.738 -0.446 0.000 0.902 96 Q HN 0.597 nan 8.270 nan 0.000 0.421 97 R N -0.269 120.189 120.500 -0.068 0.000 2.083 97 R HA -0.138 4.080 4.340 -0.203 0.000 0.237 97 R C 2.595 178.931 176.300 0.060 0.000 1.137 97 R CA 1.432 57.531 56.100 -0.003 0.000 0.951 97 R CB -0.806 29.485 30.300 -0.014 0.000 0.851 97 R HN 0.310 nan 8.270 nan 0.000 0.434 98 C N 0.064 119.407 119.300 0.071 0.000 2.413 98 C HA -0.176 4.162 4.460 -0.203 0.000 0.276 98 C C 2.414 177.511 174.990 0.178 0.000 1.236 98 C CA 0.761 59.856 59.018 0.128 0.000 1.735 98 C CB -1.000 26.826 27.740 0.144 0.000 2.031 98 C HN 0.468 nan 8.230 nan 0.000 0.474 99 Y N 0.927 121.272 120.300 0.074 0.000 2.128 99 Y HA -0.131 4.298 4.550 -0.201 0.000 0.284 99 Y C 2.383 178.377 175.900 0.157 0.000 1.154 99 Y CA 2.106 60.253 58.100 0.077 0.000 1.149 99 Y CB -0.445 37.904 38.460 -0.184 0.000 0.976 99 Y HN 0.289 nan 8.280 nan 0.000 0.505 100 L N -0.927 120.428 121.223 0.221 0.000 2.093 100 L HA -0.234 3.985 4.340 -0.203 0.000 0.208 100 L C 2.143 179.092 176.870 0.131 0.000 1.085 100 L CA 1.061 55.991 54.840 0.150 0.000 0.755 100 L CB -0.580 41.527 42.059 0.080 0.000 0.904 100 L HN 0.253 nan 8.230 nan 0.000 0.435 101 L N -0.704 120.592 121.223 0.122 0.000 2.217 101 L HA -0.114 4.104 4.340 -0.203 0.000 0.211 101 L C 2.390 179.315 176.870 0.092 0.000 1.107 101 L CA 1.246 56.144 54.840 0.097 0.000 0.783 101 L CB -0.300 41.814 42.059 0.092 0.000 0.919 101 L HN 0.365 nan 8.230 nan 0.000 0.442 102 S N -1.239 114.537 115.700 0.127 0.000 2.523 102 S HA 0.311 4.660 4.470 -0.203 0.000 0.217 102 S C 0.963 175.554 174.600 -0.014 0.000 0.996 102 S CA -0.119 58.116 58.200 0.059 0.000 0.921 102 S CB 0.060 63.301 63.200 0.068 0.000 0.829 102 S HN 0.155 nan 8.310 nan 0.000 0.495 103 A N 3.434 126.335 122.820 0.134 0.000 2.531 103 A HA 0.444 4.643 4.320 -0.203 0.000 0.236 103 A C -1.133 176.386 177.584 -0.109 0.000 1.062 103 A CA -0.960 51.131 52.037 0.089 0.000 0.760 103 A CB -0.059 19.074 19.000 0.222 0.000 0.995 103 A HN 0.369 nan 8.150 nan 0.000 0.501 104 P HA 0.270 nan 4.420 nan 0.000 0.257 104 P C 0.310 177.202 177.300 -0.682 0.000 1.325 104 P CA 0.970 63.908 63.100 -0.271 0.000 0.850 104 P CB 0.020 31.598 31.700 -0.204 0.000 1.324 105 G N 0.564 108.764 108.800 -1.001 0.000 2.318 105 G HA2 0.173 4.012 3.960 -0.203 0.000 0.302 105 G HA3 0.173 4.012 3.960 -0.203 0.000 0.302 105 G C -3.644 170.805 174.900 -0.752 0.000 1.633 105 G CA -0.895 43.460 45.100 -1.242 0.000 0.965 105 G HN -0.258 nan 8.290 nan 0.000 0.698 106 P HA 0.291 nan 4.420 nan 0.000 0.279 106 P C 0.150 177.301 177.300 -0.248 0.000 1.239 106 P CA -0.034 62.878 63.100 -0.314 0.000 0.789 106 P CB 1.158 32.681 31.700 -0.294 0.000 0.933 107 H N 0.261 119.310 119.070 -0.036 0.000 2.428 107 H HA 0.087 4.527 4.556 -0.192 0.000 0.296 107 H C 0.401 175.783 175.328 0.090 0.000 1.062 107 H CA 1.157 57.247 56.048 0.069 0.000 1.350 107 H CB 0.237 30.032 29.762 0.056 0.000 1.403 107 H HN 0.085 nan 8.280 nan 0.000 0.533 108 V N 1.287 121.248 119.914 0.078 0.000 2.733 108 V HA 0.203 4.201 4.120 -0.203 0.000 0.306 108 V C -0.835 175.174 176.094 -0.142 0.000 1.084 108 V CA -0.796 61.496 62.300 -0.013 0.000 0.905 108 V CB 2.581 34.385 31.823 -0.032 0.000 1.010 108 V HN 0.089 nan 8.190 nan 0.000 0.424 109 L N 4.975 126.072 121.223 -0.210 0.000 2.257 109 L HA 0.473 4.691 4.340 -0.203 0.000 0.290 109 L C -0.634 176.091 176.870 -0.241 0.000 1.044 109 L CA -0.556 54.103 54.840 -0.302 0.000 0.810 109 L CB 1.324 43.128 42.059 -0.425 0.000 1.193 109 L HN 0.423 nan 8.230 nan 0.000 0.425 110 L N 5.317 126.401 121.223 -0.232 0.000 2.259 110 L HA 0.306 4.524 4.340 -0.203 0.000 0.288 110 L C -0.397 176.322 176.870 -0.252 0.000 1.051 110 L CA -0.322 54.379 54.840 -0.231 0.000 0.824 110 L CB 1.085 43.014 42.059 -0.217 0.000 1.206 110 L HN 0.399 nan 8.230 nan 0.000 0.429 111 L N 6.916 127.984 121.223 -0.258 0.000 2.312 111 L HA 0.350 4.568 4.340 -0.203 0.000 0.287 111 L C -0.551 176.165 176.870 -0.257 0.000 1.091 111 L CA 0.121 54.806 54.840 -0.259 0.000 0.846 111 L CB 0.703 42.626 42.059 -0.227 0.000 1.219 111 L HN 0.313 nan 8.230 nan 0.000 0.439 112 V N 4.549 124.333 119.914 -0.218 0.000 2.461 112 V HA 0.486 4.484 4.120 -0.203 0.000 0.275 112 V C 0.537 176.553 176.094 -0.129 0.000 1.047 112 V CA -0.218 61.974 62.300 -0.180 0.000 0.955 112 V CB 0.974 32.723 31.823 -0.123 0.000 0.988 112 V HN 0.856 nan 8.190 nan 0.000 0.471 113 T N 4.105 118.575 114.554 -0.141 0.000 2.909 113 T HA 0.401 4.630 4.350 -0.203 0.000 0.299 113 T C -0.810 173.932 174.700 0.069 0.000 1.073 113 T CA -0.586 61.494 62.100 -0.033 0.000 0.999 113 T CB 1.849 70.724 68.868 0.011 0.000 1.098 113 T HN 0.797 nan 8.240 nan 0.000 0.477 114 Q N 3.461 123.335 119.800 0.125 0.000 2.279 114 Q HA 0.469 4.687 4.340 -0.203 0.000 0.256 114 Q C -0.546 175.573 176.000 0.198 0.000 0.937 114 Q CA -0.810 55.087 55.803 0.157 0.000 0.933 114 Q CB 0.911 29.650 28.738 0.003 0.000 1.189 114 Q HN 0.664 nan 8.270 nan 0.000 0.417 115 L N 4.979 126.334 121.223 0.220 0.000 2.559 115 L HA 0.190 4.408 4.340 -0.203 0.000 0.274 115 L C 1.093 177.954 176.870 -0.015 0.000 1.205 115 L CA 2.263 57.164 54.840 0.101 0.000 0.907 115 L CB 0.225 42.245 42.059 -0.067 0.000 1.153 115 L HN 0.967 nan 8.230 nan 0.000 0.490 116 G N 4.116 112.934 108.800 0.030 0.000 2.162 116 G HA2 -0.304 3.535 3.960 -0.203 0.000 0.260 116 G HA3 -0.304 3.535 3.960 -0.203 0.000 0.260 116 G C 0.756 175.731 174.900 0.126 0.000 0.976 116 G CA 0.511 45.683 45.100 0.121 0.000 0.655 116 G HN 0.643 nan 8.290 nan 0.000 0.533 117 R N -0.899 119.681 120.500 0.134 0.000 2.698 117 R HA 0.209 4.428 4.340 -0.203 0.000 0.422 117 R C -0.508 175.870 176.300 0.129 0.000 1.073 117 R CA -0.584 55.570 56.100 0.091 0.000 1.054 117 R CB 0.530 30.834 30.300 0.007 0.000 1.373 117 R HN 0.329 nan 8.270 nan 0.000 0.593 118 Y N 2.526 122.885 120.300 0.097 0.000 2.539 118 Y HA 0.054 4.482 4.550 -0.203 0.000 0.352 118 Y C 0.644 176.574 175.900 0.051 0.000 1.004 118 Y CA 0.129 58.279 58.100 0.083 0.000 1.278 118 Y CB 0.418 38.955 38.460 0.127 0.000 1.136 118 Y HN 0.129 nan 8.280 nan 0.000 0.528 119 T N -0.334 114.058 114.554 -0.270 0.000 2.919 119 T HA 0.249 4.477 4.350 -0.203 0.000 0.282 119 T C 1.254 175.797 174.700 -0.262 0.000 1.020 119 T CA -0.198 61.802 62.100 -0.166 0.000 0.994 119 T CB 1.105 69.912 68.868 -0.101 0.000 1.180 119 T HN 0.533 nan 8.240 nan 0.000 0.566 120 S N -0.103 115.513 115.700 -0.141 0.000 2.419 120 S HA -0.232 4.117 4.470 -0.203 0.000 0.235 120 S C 1.842 176.340 174.600 -0.170 0.000 1.019 120 S CA 1.263 59.376 58.200 -0.145 0.000 0.982 120 S CB -0.872 62.261 63.200 -0.112 0.000 0.789 120 S HN 0.761 nan 8.310 nan 0.000 0.490 121 Q N 0.898 120.611 119.800 -0.145 0.000 2.172 121 Q HA -0.045 4.173 4.340 -0.203 0.000 0.200 121 Q C 1.659 177.581 176.000 -0.130 0.000 0.964 121 Q CA 1.365 57.115 55.803 -0.088 0.000 0.855 121 Q CB -0.163 28.558 28.738 -0.029 0.000 0.918 121 Q HN 0.687 nan 8.270 nan 0.000 0.444 122 D N 0.562 120.778 120.400 -0.307 0.000 2.144 122 D HA -0.148 4.370 4.640 -0.203 0.000 0.200 122 D C 1.764 177.849 176.300 -0.358 0.000 0.978 122 D CA 0.957 54.684 54.000 -0.456 0.000 0.833 122 D CB 0.083 40.308 40.800 -0.957 0.000 0.961 122 D HN 0.348 nan 8.370 nan 0.000 0.470 123 Q N 0.673 120.269 119.800 -0.339 0.000 2.084 123 Q HA -0.173 4.045 4.340 -0.203 0.000 0.202 123 Q C 2.246 178.231 176.000 -0.024 0.000 0.978 123 Q CA 1.087 56.848 55.803 -0.070 0.000 0.844 123 Q CB -0.048 28.662 28.738 -0.046 0.000 0.898 123 Q HN 0.331 nan 8.270 nan 0.000 0.426 124 Q N 0.080 119.846 119.800 -0.057 0.000 2.096 124 Q HA -0.193 4.026 4.340 -0.203 0.000 0.204 124 Q C 2.118 178.248 176.000 0.218 0.000 0.982 124 Q CA 1.521 57.367 55.803 0.071 0.000 0.850 124 Q CB -0.259 28.527 28.738 0.080 0.000 0.901 124 Q HN 0.410 nan 8.270 nan 0.000 0.422 125 A N 0.884 123.784 122.820 0.134 0.000 1.908 125 A HA -0.179 4.020 4.320 -0.203 0.000 0.218 125 A C 2.272 179.931 177.584 0.124 0.000 1.181 125 A CA 1.707 53.844 52.037 0.166 0.000 0.627 125 A CB -0.893 18.152 19.000 0.075 0.000 0.818 125 A HN 0.425 nan 8.150 nan 0.000 0.445 126 A N -1.333 121.536 122.820 0.081 0.000 1.930 126 A HA -0.162 4.036 4.320 -0.203 0.000 0.217 126 A C 2.120 179.779 177.584 0.125 0.000 1.175 126 A CA 1.616 53.698 52.037 0.074 0.000 0.627 126 A CB -0.442 18.614 19.000 0.094 0.000 0.815 126 A HN 0.484 nan 8.150 nan 0.000 0.443 127 Q N -0.301 119.602 119.800 0.172 0.000 2.084 127 Q HA -0.135 4.084 4.340 -0.203 0.000 0.202 127 Q C 2.216 178.367 176.000 0.252 0.000 0.978 127 Q CA 1.188 57.128 55.803 0.228 0.000 0.844 127 Q CB -0.422 28.509 28.738 0.322 0.000 0.898 127 Q HN 0.543 nan 8.270 nan 0.000 0.426 128 R N 0.048 120.724 120.500 0.293 0.000 2.096 128 R HA -0.057 4.161 4.340 -0.203 0.000 0.235 128 R C 2.371 178.874 176.300 0.339 0.000 1.127 128 R CA 0.722 56.986 56.100 0.273 0.000 0.968 128 R CB -0.855 29.636 30.300 0.319 0.000 0.861 128 R HN 0.149 nan 8.270 nan 0.000 0.440 129 V N 1.725 121.841 119.914 0.338 0.000 2.287 129 V HA -0.281 3.717 4.120 -0.203 0.000 0.248 129 V C 2.323 178.597 176.094 0.301 0.000 1.053 129 V CA 1.853 64.348 62.300 0.324 0.000 1.027 129 V CB -0.399 31.461 31.823 0.061 0.000 0.646 129 V HN 0.339 nan 8.190 nan 0.000 0.447 130 K N -0.333 120.186 120.400 0.199 0.000 2.097 130 K HA -0.218 3.980 4.320 -0.203 0.000 0.206 130 K C 2.253 178.950 176.600 0.161 0.000 1.049 130 K CA 1.563 57.955 56.287 0.175 0.000 0.933 130 K CB -0.207 32.375 32.500 0.137 0.000 0.717 130 K HN 0.582 nan 8.250 nan 0.000 0.442 131 E N 1.230 121.508 120.200 0.130 0.000 2.051 131 E HA -0.203 4.026 4.350 -0.203 0.000 0.192 131 E C 1.945 178.562 176.600 0.029 0.000 0.991 131 E CA 1.194 57.634 56.400 0.066 0.000 0.799 131 E CB 0.009 29.721 29.700 0.020 0.000 0.748 131 E HN 0.263 nan 8.360 nan 0.000 0.449 132 I N -0.550 120.015 120.570 -0.008 0.000 2.406 132 I HA -0.164 3.885 4.170 -0.203 0.000 0.249 132 I C 1.433 177.412 176.117 -0.231 0.000 1.122 132 I CA 0.756 61.932 61.300 -0.208 0.000 1.431 132 I CB 0.049 37.813 38.000 -0.395 0.000 1.087 132 I HN 0.091 nan 8.210 nan 0.000 0.424 133 F N 0.244 120.328 119.950 0.223 0.000 2.717 133 F HA 0.446 4.853 4.527 -0.200 0.000 0.297 133 F C 1.050 177.046 175.800 0.327 0.000 1.113 133 F CA 0.201 58.356 58.000 0.259 0.000 1.319 133 F CB 0.276 39.323 39.000 0.079 0.000 1.097 133 F HN 0.011 nan 8.300 nan 0.000 0.595 134 G N 0.123 109.141 108.800 0.364 0.000 2.484 134 G HA2 0.202 4.040 3.960 -0.203 0.000 0.685 134 G HA3 0.202 4.040 3.960 -0.203 0.000 0.685 134 G C 0.279 175.331 174.900 0.254 0.000 1.294 134 G CA -0.316 44.973 45.100 0.315 0.000 0.879 134 G HN 0.152 nan 8.290 nan 0.000 0.646 135 E N -0.553 119.763 120.200 0.194 0.000 2.401 135 E HA -0.006 4.222 4.350 -0.203 0.000 0.199 135 E C 1.605 178.300 176.600 0.157 0.000 1.023 135 E CA 2.012 58.502 56.400 0.150 0.000 0.859 135 E CB -0.194 29.575 29.700 0.115 0.000 0.780 135 E HN 0.543 nan 8.360 nan 0.000 0.523 136 D N -1.235 119.302 120.400 0.230 0.000 2.349 136 D HA 0.332 4.850 4.640 -0.203 0.000 0.214 136 D C 1.974 178.418 176.300 0.240 0.000 1.063 136 D CA 0.694 54.848 54.000 0.256 0.000 0.847 136 D CB 0.364 41.354 40.800 0.316 0.000 0.933 136 D HN 0.416 nan 8.370 nan 0.000 0.513 137 A N 0.848 123.718 122.820 0.082 0.000 1.978 137 A HA -0.181 4.017 4.320 -0.203 0.000 0.220 137 A C 2.022 179.494 177.584 -0.186 0.000 1.170 137 A CA 1.025 52.871 52.037 -0.319 0.000 0.636 137 A CB -0.344 18.531 19.000 -0.207 0.000 0.810 137 A HN 0.115 nan 8.150 nan 0.000 0.448 138 M N -0.538 119.034 119.600 -0.047 0.000 2.279 138 M HA -0.105 4.254 4.480 -0.203 0.000 0.264 138 M C 2.138 178.419 176.300 -0.032 0.000 1.062 138 M CA 1.227 56.501 55.300 -0.043 0.000 1.099 138 M CB -1.685 30.910 32.600 -0.010 0.000 1.394 138 M HN 0.492 nan 8.290 nan 0.000 0.426 139 G N -1.494 107.319 108.800 0.023 0.000 2.509 139 G HA2 -0.158 3.680 3.960 -0.203 0.000 0.218 139 G HA3 -0.158 3.680 3.960 -0.203 0.000 0.218 139 G C 1.197 176.056 174.900 -0.069 0.000 1.124 139 G CA 0.398 45.510 45.100 0.021 0.000 0.776 139 G HN 0.557 nan 8.290 nan 0.000 0.547 140 H N -0.237 118.781 119.070 -0.087 0.000 2.512 140 H HA 0.178 4.611 4.556 -0.205 0.000 0.276 140 H C -0.114 175.114 175.328 -0.167 0.000 1.126 140 H CA -0.019 55.967 56.048 -0.104 0.000 1.060 140 H CB 0.746 30.451 29.762 -0.095 0.000 1.646 140 H HN 0.109 nan 8.280 nan 0.000 0.571 141 T N 1.830 116.326 114.554 -0.098 0.000 2.829 141 T HA 0.451 4.679 4.350 -0.203 0.000 0.282 141 T C 0.449 175.070 174.700 -0.132 0.000 0.990 141 T CA -0.355 61.660 62.100 -0.141 0.000 1.028 141 T CB 1.777 70.552 68.868 -0.154 0.000 0.951 141 T HN 0.109 nan 8.240 nan 0.000 0.460 142 I N 2.305 122.783 120.570 -0.153 0.000 2.433 142 I HA 0.363 4.411 4.170 -0.203 0.000 0.292 142 I C -0.348 175.649 176.117 -0.201 0.000 1.001 142 I CA -1.171 60.037 61.300 -0.154 0.000 1.119 142 I CB 2.023 39.933 38.000 -0.150 0.000 1.289 142 I HN 0.272 nan 8.210 nan 0.000 0.438 143 V N 6.749 126.538 119.914 -0.208 0.000 2.408 143 V HA 0.160 4.158 4.120 -0.203 0.000 0.267 143 V C -0.109 175.745 176.094 -0.400 0.000 1.047 143 V CA -0.369 61.727 62.300 -0.341 0.000 0.937 143 V CB 1.072 32.659 31.823 -0.394 0.000 0.999 143 V HN 0.370 nan 8.190 nan 0.000 0.472 144 L N 6.875 127.838 121.223 -0.432 0.000 2.265 144 L HA 0.573 4.791 4.340 -0.203 0.000 0.289 144 L C -0.670 175.958 176.870 -0.402 0.000 1.033 144 L CA 0.195 54.802 54.840 -0.388 0.000 0.814 144 L CB 0.647 42.456 42.059 -0.417 0.000 1.203 144 L HN 0.433 nan 8.230 nan 0.000 0.423 145 F N 3.313 123.211 119.950 -0.087 0.000 2.411 145 F HA 0.469 4.873 4.527 -0.204 0.000 0.355 145 F C 1.033 176.848 175.800 0.025 0.000 1.117 145 F CA -0.336 57.655 58.000 -0.015 0.000 1.139 145 F CB 1.263 40.253 39.000 -0.016 0.000 1.120 145 F HN 0.575 nan 8.300 nan 0.000 0.493 146 T N -0.830 113.862 114.554 0.231 0.000 2.912 146 T HA 0.304 4.532 4.350 -0.203 0.000 0.280 146 T C -0.012 174.875 174.700 0.312 0.000 0.989 146 T CA -0.535 61.701 62.100 0.228 0.000 0.995 146 T CB 0.796 69.784 68.868 0.201 0.000 1.077 146 T HN 0.774 nan 8.240 nan 0.000 0.531 147 H N -0.993 118.132 119.070 0.092 0.000 2.826 147 H HA -0.149 4.286 4.556 -0.202 0.000 0.306 147 H C 1.250 176.591 175.328 0.022 0.000 1.235 147 H CA 0.775 56.853 56.048 0.049 0.000 1.150 147 H CB -1.115 28.667 29.762 0.034 0.000 1.409 147 H HN 0.860 nan 8.280 nan 0.000 0.420 148 K N 1.583 122.046 120.400 0.105 0.000 2.113 148 K HA -0.176 4.022 4.320 -0.203 0.000 0.208 148 K C 2.063 178.671 176.600 0.015 0.000 1.047 148 K CA 1.880 58.198 56.287 0.051 0.000 0.928 148 K CB 0.116 32.660 32.500 0.072 0.000 0.716 148 K HN 0.512 nan 8.250 nan 0.000 0.446 149 E N 0.652 120.867 120.200 0.026 0.000 2.273 149 E HA -0.239 3.989 4.350 -0.203 0.000 0.198 149 E C 0.731 177.337 176.600 0.010 0.000 1.002 149 E CA 1.443 57.852 56.400 0.014 0.000 0.828 149 E CB -0.329 29.380 29.700 0.016 0.000 0.747 149 E HN 0.376 nan 8.360 nan 0.000 0.491 150 D N 0.890 121.299 120.400 0.014 0.000 2.371 150 D HA 0.100 4.618 4.640 -0.203 0.000 0.221 150 D C 1.022 177.291 176.300 -0.051 0.000 0.986 150 D CA 0.168 54.164 54.000 -0.006 0.000 0.899 150 D CB -0.044 40.757 40.800 0.002 0.000 0.902 150 D HN 0.203 nan 8.370 nan 0.000 0.530 155 S N -0.729 114.976 115.700 0.008 0.000 2.654 155 S HA 0.519 4.868 4.470 -0.203 0.000 0.283 155 S C 1.282 175.879 174.600 -0.005 0.000 1.180 155 S CA -0.032 58.167 58.200 -0.001 0.000 1.021 155 S CB 1.714 64.915 63.200 0.002 0.000 1.018 155 S HN 1.309 nan 8.310 nan 0.000 0.532 156 L N 1.852 123.056 121.223 -0.031 0.000 2.046 156 L HA -0.039 4.179 4.340 -0.203 0.000 0.208 156 L C 2.833 179.677 176.870 -0.043 0.000 1.077 156 L CA 2.423 57.217 54.840 -0.076 0.000 0.747 156 L CB -0.890 41.111 42.059 -0.097 0.000 0.896 156 L HN 0.885 nan 8.230 nan 0.000 0.432 157 M N 0.089 119.676 119.600 -0.022 0.000 2.117 157 M HA -0.145 4.213 4.480 -0.203 0.000 0.262 157 M C 2.384 178.676 176.300 -0.014 0.000 1.065 157 M CA 2.435 57.725 55.300 -0.018 0.000 1.114 157 M CB -1.811 30.783 32.600 -0.010 0.000 1.361 157 M HN 0.693 nan 8.290 nan 0.000 0.408 158 D N -2.242 118.159 120.400 0.002 0.000 2.144 158 D HA -0.256 4.262 4.640 -0.203 0.000 0.199 158 D C 1.750 178.054 176.300 0.006 0.000 0.984 158 D CA 1.731 55.732 54.000 0.002 0.000 0.834 158 D CB -1.081 39.726 40.800 0.013 0.000 0.955 158 D HN 0.846 nan 8.370 nan 0.000 0.465 159 Y N 0.250 120.493 120.300 -0.095 0.000 2.181 159 Y HA -0.120 4.308 4.550 -0.203 0.000 0.288 159 Y C 2.441 178.267 175.900 -0.123 0.000 1.146 159 Y CA 1.803 59.836 58.100 -0.112 0.000 1.164 159 Y CB -0.076 38.291 38.460 -0.155 0.000 0.982 159 Y HN 0.066 nan 8.280 nan 0.000 0.515 160 M N -1.051 118.501 119.600 -0.081 0.000 2.086 160 M HA -0.238 4.120 4.480 -0.203 0.000 0.261 160 M C 2.398 178.604 176.300 -0.157 0.000 1.067 160 M CA 2.107 57.325 55.300 -0.136 0.000 1.116 160 M CB -1.801 30.756 32.600 -0.071 0.000 1.348 160 M HN 0.463 nan 8.290 nan 0.000 0.407 161 H N -0.150 118.852 119.070 -0.113 0.000 2.423 161 H HA -0.086 4.348 4.556 -0.203 0.000 0.297 161 H C 1.223 176.477 175.328 -0.124 0.000 1.075 161 H CA 1.820 57.810 56.048 -0.096 0.000 1.342 161 H CB -0.084 29.641 29.762 -0.062 0.000 1.395 161 H HN 0.400 nan 8.280 nan 0.000 0.530 162 D N -0.278 120.022 120.400 -0.167 0.000 2.347 162 D HA 0.067 4.585 4.640 -0.203 0.000 0.213 162 D C 0.850 176.997 176.300 -0.255 0.000 0.985 162 D CA 0.456 54.348 54.000 -0.180 0.000 0.879 162 D CB -0.412 40.294 40.800 -0.157 0.000 0.919 162 D HN 0.337 nan 8.370 nan 0.000 0.526 163 S N 1.103 116.587 115.700 -0.360 0.000 2.531 163 S HA 0.038 4.386 4.470 -0.203 0.000 0.279 163 S C 0.199 174.683 174.600 -0.195 0.000 1.305 163 S CA -0.619 57.355 58.200 -0.377 0.000 1.058 163 S CB 0.602 63.526 63.200 -0.460 0.000 0.899 163 S HN 0.047 nan 8.310 nan 0.000 0.493 164 D N 2.645 122.960 120.400 -0.143 0.000 2.427 164 D HA 0.087 4.606 4.640 -0.203 0.000 0.224 164 D C -0.045 176.223 176.300 -0.053 0.000 1.157 164 D CA -0.272 53.679 54.000 -0.082 0.000 0.828 164 D CB -0.342 40.421 40.800 -0.061 0.000 0.974 164 D HN 0.290 nan 8.370 nan 0.000 0.498 165 N N 1.666 120.331 118.700 -0.059 0.000 2.555 165 N HA 0.050 4.668 4.740 -0.203 0.000 0.244 165 N C 0.619 176.115 175.510 -0.024 0.000 1.114 165 N CA -0.002 53.042 53.050 -0.009 0.000 0.963 165 N CB 0.576 39.080 38.487 0.029 0.000 1.276 165 N HN 0.110 nan 8.380 nan 0.000 0.510 166 K N 1.648 122.042 120.400 -0.011 0.000 2.097 166 K HA -0.093 4.106 4.320 -0.203 0.000 0.206 166 K C 1.753 178.346 176.600 -0.011 0.000 1.049 166 K CA 1.370 57.647 56.287 -0.017 0.000 0.933 166 K CB 0.082 32.577 32.500 -0.009 0.000 0.717 166 K HN 0.499 nan 8.250 nan 0.000 0.442 167 A N 1.459 124.298 122.820 0.031 0.000 1.908 167 A HA -0.177 4.021 4.320 -0.203 0.000 0.218 167 A C 2.107 179.655 177.584 -0.060 0.000 1.181 167 A CA 1.293 53.376 52.037 0.076 0.000 0.627 167 A CB -0.534 18.602 19.000 0.227 0.000 0.818 167 A HN 0.243 nan 8.150 nan 0.000 0.445 168 L N -0.172 120.911 121.223 -0.233 0.000 2.056 168 L HA -0.077 4.141 4.340 -0.203 0.000 0.207 168 L C 2.502 179.220 176.870 -0.253 0.000 1.078 168 L CA 2.539 57.041 54.840 -0.563 0.000 0.749 168 L CB -0.764 41.036 42.059 -0.432 0.000 0.901 168 L HN 0.279 nan 8.230 nan 0.000 0.433 169 S N -0.501 115.119 115.700 -0.132 0.000 2.368 169 S HA -0.193 4.155 4.470 -0.203 0.000 0.225 169 S C 1.931 176.493 174.600 -0.063 0.000 1.030 169 S CA 1.410 59.562 58.200 -0.079 0.000 0.999 169 S CB -0.227 62.936 63.200 -0.061 0.000 0.844 169 S HN 0.443 nan 8.310 nan 0.000 0.459 170 K N 0.532 120.899 120.400 -0.056 0.000 2.026 170 K HA -0.093 4.105 4.320 -0.203 0.000 0.208 170 K C 2.141 178.718 176.600 -0.039 0.000 1.048 170 K CA 1.165 57.432 56.287 -0.033 0.000 0.929 170 K CB -0.402 32.092 32.500 -0.010 0.000 0.713 170 K HN 0.211 nan 8.250 nan 0.000 0.439 171 L N 1.073 122.253 121.223 -0.071 0.000 1.989 171 L HA -0.192 4.027 4.340 -0.203 0.000 0.211 171 L C 2.059 178.887 176.870 -0.070 0.000 1.071 171 L CA 1.556 56.354 54.840 -0.071 0.000 0.749 171 L CB -0.464 41.517 42.059 -0.129 0.000 0.890 171 L HN -0.097 nan 8.230 nan 0.000 0.431 172 V N 0.352 120.220 119.914 -0.077 0.000 2.287 172 V HA -0.344 3.655 4.120 -0.203 0.000 0.248 172 V C 2.849 178.927 176.094 -0.027 0.000 1.053 172 V CA 1.825 64.105 62.300 -0.034 0.000 1.027 172 V CB -1.526 30.303 31.823 0.011 0.000 0.646 172 V HN 0.658 nan 8.190 nan 0.000 0.447 173 A N 0.036 122.839 122.820 -0.028 0.000 1.908 173 A HA -0.181 4.017 4.320 -0.203 0.000 0.218 173 A C 2.417 179.989 177.584 -0.019 0.000 1.181 173 A CA 2.284 54.308 52.037 -0.021 0.000 0.627 173 A CB -0.868 18.120 19.000 -0.019 0.000 0.818 173 A HN 0.624 nan 8.150 nan 0.000 0.445 174 A N -1.511 121.298 122.820 -0.019 0.000 2.019 174 A HA -0.127 4.071 4.320 -0.203 0.000 0.219 174 A C 1.807 179.378 177.584 -0.022 0.000 1.164 174 A CA 1.537 53.566 52.037 -0.012 0.000 0.644 174 A CB -0.952 18.045 19.000 -0.005 0.000 0.805 174 A HN 0.616 nan 8.150 nan 0.000 0.449 175 C N -0.387 118.892 119.300 -0.035 0.000 2.525 175 C HA 0.484 4.822 4.460 -0.203 0.000 0.313 175 C C 1.778 176.741 174.990 -0.045 0.000 1.311 175 C CA -0.238 58.750 59.018 -0.050 0.000 1.725 175 C CB -1.508 26.190 27.740 -0.069 0.000 1.926 175 C HN 0.989 nan 8.230 nan 0.000 0.595 176 G N 0.879 109.660 108.800 -0.033 0.000 2.258 176 G HA2 -0.026 3.812 3.960 -0.203 0.000 0.274 176 G HA3 -0.026 3.812 3.960 -0.203 0.000 0.274 176 G C 0.986 175.871 174.900 -0.025 0.000 1.021 176 G CA 0.548 45.631 45.100 -0.029 0.000 0.798 176 G HN 1.560 nan 8.290 nan 0.000 0.507 177 G N -1.466 107.323 108.800 -0.019 0.000 2.153 177 G HA2 -0.315 3.523 3.960 -0.203 0.000 0.252 177 G HA3 -0.315 3.523 3.960 -0.203 0.000 0.252 177 G C 0.429 175.327 174.900 -0.003 0.000 0.994 177 G CA 0.789 45.886 45.100 -0.006 0.000 0.698 177 G HN 1.081 nan 8.290 nan 0.000 0.521 178 R N 0.474 120.962 120.500 -0.020 0.000 2.272 178 R HA 0.521 4.739 4.340 -0.203 0.000 0.334 178 R C 0.775 177.063 176.300 -0.019 0.000 1.117 178 R CA 0.274 56.357 56.100 -0.030 0.000 0.966 178 R CB 0.061 30.326 30.300 -0.059 0.000 1.049 178 R HN 0.678 nan 8.270 nan 0.000 0.477 179 I N -1.793 118.791 120.570 0.024 0.000 2.828 179 I HA 0.681 4.729 4.170 -0.203 0.000 0.302 179 I C -0.875 175.288 176.117 0.077 0.000 1.101 179 I CA -1.065 60.292 61.300 0.094 0.000 1.031 179 I CB 2.399 40.564 38.000 0.276 0.000 1.231 179 I HN 0.455 nan 8.210 nan 0.000 0.427 180 C N 3.868 123.226 119.300 0.095 0.000 3.082 180 C HA 0.903 5.241 4.460 -0.203 0.000 0.324 180 C C -0.569 174.497 174.990 0.126 0.000 1.210 180 C CA 0.071 59.123 59.018 0.056 0.000 1.366 180 C CB 1.325 29.020 27.740 -0.075 0.000 1.756 180 C HN 1.153 nan 8.230 nan 0.000 0.485 181 A N 3.730 126.648 122.820 0.163 0.000 2.342 181 A HA 0.915 5.114 4.320 -0.203 0.000 0.323 181 A C -1.407 176.405 177.584 0.379 0.000 1.125 181 A CA -0.227 51.944 52.037 0.222 0.000 0.785 181 A CB 0.689 19.779 19.000 0.150 0.000 1.221 181 A HN 0.675 nan 8.150 nan 0.000 0.463 182 F N 1.437 121.416 119.950 0.049 0.000 2.532 182 F HA 0.449 4.851 4.527 -0.208 0.000 0.321 182 F C 0.142 175.938 175.800 -0.007 0.000 1.089 182 F CA -1.442 56.564 58.000 0.010 0.000 0.926 182 F CB 2.249 41.247 39.000 -0.004 0.000 1.168 182 F HN 0.612 nan 8.300 nan 0.000 0.459 183 N N 2.995 121.737 118.700 0.070 0.000 2.527 183 N HA 0.122 4.740 4.740 -0.203 0.000 0.236 183 N C 0.439 175.899 175.510 -0.082 0.000 0.999 183 N CA -0.024 53.015 53.050 -0.018 0.000 0.935 183 N CB 0.121 38.588 38.487 -0.033 0.000 1.132 183 N HN 0.405 nan 8.380 nan 0.000 0.511 184 N N 2.302 120.965 118.700 -0.062 0.000 2.443 184 N HA -0.062 4.556 4.740 -0.203 0.000 0.184 184 N C 0.557 176.021 175.510 -0.076 0.000 1.037 184 N CA 0.663 53.676 53.050 -0.061 0.000 0.896 184 N CB 0.198 38.676 38.487 -0.016 0.000 0.959 184 N HN 0.514 nan 8.380 nan 0.000 0.442 185 R N 0.554 121.005 120.500 -0.081 0.000 2.320 185 R HA 0.237 4.456 4.340 -0.203 0.000 0.211 185 R C 0.347 176.611 176.300 -0.061 0.000 0.931 185 R CA -0.213 55.851 56.100 -0.060 0.000 1.071 185 R CB -0.214 30.057 30.300 -0.048 0.000 1.025 185 R HN 0.033 nan 8.270 nan 0.000 0.495 186 A N 1.740 124.509 122.820 -0.086 0.000 2.462 186 A HA 0.414 4.613 4.320 -0.203 0.000 0.243 186 A C 0.436 177.973 177.584 -0.079 0.000 1.076 186 A CA 0.308 52.293 52.037 -0.087 0.000 0.773 186 A CB 0.141 19.066 19.000 -0.125 0.000 1.010 186 A HN 0.389 nan 8.150 nan 0.000 0.493 187 E N 0.235 120.401 120.200 -0.057 0.000 2.378 187 E HA 0.684 4.913 4.350 -0.203 0.000 0.265 187 E C 0.903 177.481 176.600 -0.037 0.000 0.932 187 E CA 0.044 56.418 56.400 -0.044 0.000 0.795 187 E CB 0.644 30.326 29.700 -0.030 0.000 1.296 187 E HN 2.615 nan 8.360 nan 0.000 0.438 188 G N 0.400 109.183 108.800 -0.027 0.000 2.622 188 G HA2 -0.306 3.532 3.960 -0.203 0.000 0.307 188 G HA3 -0.306 3.532 3.960 -0.203 0.000 0.307 188 G C 1.782 176.673 174.900 -0.016 0.000 1.226 188 G CA 2.565 47.654 45.100 -0.018 0.000 0.997 188 G HN 2.074 nan 8.290 nan 0.000 0.551 189 S N 0.385 116.078 115.700 -0.012 0.000 2.402 189 S HA -0.105 4.243 4.470 -0.203 0.000 0.229 189 S C 1.953 176.546 174.600 -0.012 0.000 1.021 189 S CA 1.896 60.092 58.200 -0.006 0.000 0.974 189 S CB -0.318 62.880 63.200 -0.003 0.000 0.800 189 S HN 0.651 nan 8.310 nan 0.000 0.484 190 N N 1.676 120.361 118.700 -0.024 0.000 2.120 190 N HA -0.122 4.496 4.740 -0.203 0.000 0.188 190 N C 1.929 177.397 175.510 -0.069 0.000 1.024 190 N CA 1.440 54.468 53.050 -0.037 0.000 0.852 190 N CB -0.557 37.907 38.487 -0.039 0.000 1.003 190 N HN 0.714 nan 8.380 nan 0.000 0.424 191 Q N 0.782 120.534 119.800 -0.080 0.000 2.050 191 Q HA -0.147 4.071 4.340 -0.203 0.000 0.202 191 Q C 0.844 176.789 176.000 -0.092 0.000 0.980 191 Q CA 1.398 57.124 55.803 -0.128 0.000 0.840 191 Q CB 0.105 28.782 28.738 -0.101 0.000 0.898 191 Q HN 0.248 nan 8.270 nan 0.000 0.424 192 D N 0.749 121.137 120.400 -0.019 0.000 2.104 192 D HA -0.165 4.353 4.640 -0.203 0.000 0.194 192 D C 1.540 177.879 176.300 0.064 0.000 0.994 192 D CA 1.355 55.385 54.000 0.050 0.000 0.830 192 D CB -0.335 40.501 40.800 0.060 0.000 0.959 192 D HN 0.342 nan 8.370 nan 0.000 0.452 193 D N 0.773 121.191 120.400 0.031 0.000 2.123 193 D HA -0.170 4.349 4.640 -0.203 0.000 0.196 193 D C 2.269 178.591 176.300 0.036 0.000 0.992 193 D CA 0.981 55.006 54.000 0.042 0.000 0.833 193 D CB -0.395 40.419 40.800 0.024 0.000 0.954 193 D HN 0.536 nan 8.370 nan 0.000 0.455 194 Q N 0.654 120.440 119.800 -0.023 0.000 2.119 194 Q HA -0.074 4.144 4.340 -0.203 0.000 0.201 194 Q C 2.105 178.153 176.000 0.079 0.000 0.972 194 Q CA 1.140 56.939 55.803 -0.007 0.000 0.847 194 Q CB -0.370 28.256 28.738 -0.186 0.000 0.903 194 Q HN 0.108 nan 8.270 nan 0.000 0.433 195 V N 1.796 121.684 119.914 -0.042 0.000 2.427 195 V HA -0.228 3.771 4.120 -0.203 0.000 0.248 195 V C 2.523 178.575 176.094 -0.070 0.000 1.051 195 V CA 2.033 64.336 62.300 0.004 0.000 1.048 195 V CB -0.724 31.078 31.823 -0.035 0.000 0.666 195 V HN 0.412 nan 8.190 nan 0.000 0.456 196 K N 0.325 120.761 120.400 0.060 0.000 2.032 196 K HA -0.258 3.941 4.320 -0.203 0.000 0.209 196 K C 2.117 178.729 176.600 0.020 0.000 1.048 196 K CA 2.090 58.446 56.287 0.114 0.000 0.927 196 K CB -0.145 32.499 32.500 0.239 0.000 0.712 196 K HN 0.583 nan 8.250 nan 0.000 0.441 197 E N 0.571 120.804 120.200 0.054 0.000 2.058 197 E HA -0.230 3.999 4.350 -0.203 0.000 0.194 197 E C 2.063 178.669 176.600 0.010 0.000 0.997 197 E CA 1.322 57.752 56.400 0.051 0.000 0.801 197 E CB -0.174 29.579 29.700 0.089 0.000 0.746 197 E HN 0.196 nan 8.360 nan 0.000 0.450 198 L N 0.676 121.915 121.223 0.027 0.000 2.017 198 L HA -0.194 4.024 4.340 -0.203 0.000 0.208 198 L C 2.147 178.921 176.870 -0.160 0.000 1.073 198 L CA 1.687 56.491 54.840 -0.061 0.000 0.745 198 L CB -0.274 41.764 42.059 -0.034 0.000 0.894 198 L HN 0.138 nan 8.230 nan 0.000 0.432 199 M N -0.788 118.637 119.600 -0.292 0.000 2.159 199 M HA -0.180 4.178 4.480 -0.203 0.000 0.263 199 M C 1.915 178.102 176.300 -0.188 0.000 1.063 199 M CA 1.317 56.370 55.300 -0.412 0.000 1.110 199 M CB -1.421 30.553 32.600 -1.043 0.000 1.374 199 M HN 0.283 nan 8.290 nan 0.000 0.411 200 D N -0.258 120.083 120.400 -0.100 0.000 2.097 200 D HA -0.157 4.361 4.640 -0.203 0.000 0.195 200 D C 2.191 178.470 176.300 -0.034 0.000 0.989 200 D CA 1.086 55.072 54.000 -0.023 0.000 0.827 200 D CB -0.505 40.301 40.800 0.011 0.000 0.966 200 D HN 0.391 nan 8.370 nan 0.000 0.456 201 C N 0.499 119.769 119.300 -0.051 0.000 2.429 201 C HA -0.093 4.246 4.460 -0.203 0.000 0.277 201 C C 2.837 177.789 174.990 -0.064 0.000 1.262 201 C CA 0.245 59.231 59.018 -0.053 0.000 1.733 201 C CB -1.193 26.510 27.740 -0.063 0.000 2.010 201 C HN 0.258 nan 8.230 nan 0.000 0.483 202 I N 0.610 121.130 120.570 -0.084 0.000 2.226 202 I HA -0.164 3.884 4.170 -0.203 0.000 0.245 202 I C 2.800 178.888 176.117 -0.047 0.000 1.100 202 I CA 2.072 63.327 61.300 -0.075 0.000 1.374 202 I CB -0.786 37.152 38.000 -0.102 0.000 1.057 202 I HN 0.472 nan 8.210 nan 0.000 0.413 203 E N 1.017 121.193 120.200 -0.040 0.000 2.085 203 E HA -0.273 3.956 4.350 -0.203 0.000 0.194 203 E C 1.673 178.267 176.600 -0.010 0.000 0.994 203 E CA 1.994 58.387 56.400 -0.011 0.000 0.801 203 E CB -0.463 29.245 29.700 0.013 0.000 0.743 203 E HN 0.515 nan 8.360 nan 0.000 0.453 204 D N 0.013 120.402 120.400 -0.018 0.000 2.117 204 D HA -0.098 4.420 4.640 -0.203 0.000 0.197 204 D C 2.028 178.309 176.300 -0.032 0.000 0.987 204 D CA 1.427 55.415 54.000 -0.019 0.000 0.829 204 D CB -0.604 40.184 40.800 -0.020 0.000 0.961 204 D HN 0.379 nan 8.370 nan 0.000 0.460 205 L N 0.436 121.631 121.223 -0.046 0.000 2.017 205 L HA -0.130 4.089 4.340 -0.203 0.000 0.208 205 L C 1.962 178.796 176.870 -0.059 0.000 1.073 205 L CA 1.333 56.129 54.840 -0.073 0.000 0.745 205 L CB -0.612 41.393 42.059 -0.090 0.000 0.894 205 L HN -0.047 nan 8.230 nan 0.000 0.432 206 L N -0.775 120.438 121.223 -0.017 0.000 2.079 206 L HA -0.225 3.993 4.340 -0.203 0.000 0.210 206 L C 2.585 179.463 176.870 0.013 0.000 1.081 206 L CA 2.196 57.050 54.840 0.023 0.000 0.752 206 L CB -1.044 41.034 42.059 0.032 0.000 0.896 206 L HN 0.474 nan 8.230 nan 0.000 0.433 207 M N -1.021 118.579 119.600 0.000 0.000 2.080 207 M HA -0.223 4.135 4.480 -0.203 0.000 0.260 207 M C 2.025 178.320 176.300 -0.007 0.000 1.068 207 M CA 1.708 57.008 55.300 0.001 0.000 1.109 207 M CB -0.136 32.463 32.600 -0.001 0.000 1.342 207 M HN 0.179 nan 8.290 nan 0.000 0.405 208 E N 0.535 120.720 120.200 -0.024 0.000 2.209 208 E HA -0.155 4.074 4.350 -0.203 0.000 0.196 208 E C 1.242 177.822 176.600 -0.033 0.000 0.993 208 E CA 1.002 57.381 56.400 -0.034 0.000 0.819 208 E CB -0.131 29.535 29.700 -0.057 0.000 0.745 208 E HN 0.478 nan 8.360 nan 0.000 0.477 209 K N 0.747 121.128 120.400 -0.032 0.000 2.440 209 K HA 0.099 4.297 4.320 -0.203 0.000 0.206 209 K C -0.060 176.559 176.600 0.032 0.000 1.025 209 K CA -0.290 55.995 56.287 -0.003 0.000 1.135 209 K CB 0.211 32.702 32.500 -0.015 0.000 0.856 209 K HN 0.014 nan 8.250 nan 0.000 0.502 210 N N 0.675 119.387 118.700 0.021 0.000 2.725 210 N HA -0.207 4.411 4.740 -0.203 0.000 0.249 210 N C 0.789 176.323 175.510 0.039 0.000 1.103 210 N CA 1.193 54.257 53.050 0.023 0.000 0.707 210 N CB -1.646 36.850 38.487 0.015 0.000 1.043 210 N HN 0.529 nan 8.380 nan 0.000 0.553 211 G N -1.232 107.604 108.800 0.060 0.000 2.179 211 G HA2 -0.313 3.525 3.960 -0.203 0.000 0.260 211 G HA3 -0.313 3.525 3.960 -0.203 0.000 0.260 211 G C -0.229 174.762 174.900 0.153 0.000 0.977 211 G CA 0.529 45.684 45.100 0.091 0.000 0.641 211 G HN 0.512 nan 8.290 nan 0.000 0.533 212 D N 0.934 121.399 120.400 0.108 0.000 2.372 212 D HA 0.477 4.996 4.640 -0.203 0.000 0.243 212 D C 1.069 177.413 176.300 0.074 0.000 1.121 212 D CA 0.309 54.319 54.000 0.016 0.000 0.898 212 D CB 0.498 41.260 40.800 -0.063 0.000 1.202 212 D HN 0.755 nan 8.370 nan 0.000 0.428 213 H N -0.958 118.044 119.070 -0.114 0.000 2.546 213 H HA 0.263 4.697 4.556 -0.205 0.000 0.365 213 H C -0.424 174.651 175.328 -0.421 0.000 1.220 213 H CA -0.870 54.924 56.048 -0.423 0.000 1.386 213 H CB 0.147 29.382 29.762 -0.878 0.000 1.510 213 H HN 0.357 nan 8.280 nan 0.000 0.591 214 Y N 0.853 120.752 120.300 -0.669 0.000 2.578 214 Y HA 0.266 4.693 4.550 -0.204 0.000 0.339 214 Y C 0.326 176.073 175.900 -0.256 0.000 1.231 214 Y CA 0.951 58.625 58.100 -0.710 0.000 1.461 214 Y CB 0.652 38.706 38.460 -0.677 0.000 1.323 214 Y HN 0.959 nan 8.280 nan 0.000 0.590 215 T N 4.812 118.863 114.554 -0.837 0.000 2.864 215 T HA 0.626 4.854 4.350 -0.203 0.000 0.299 215 T C -1.504 172.898 174.700 -0.497 0.000 1.166 215 T CA -0.646 61.200 62.100 -0.422 0.000 1.007 215 T CB 0.834 69.595 68.868 -0.179 0.000 1.219 215 T HN 0.949 nan 8.240 nan 0.000 0.506 216 N N -0.305 118.397 118.700 0.004 0.000 3.277 216 N HA 0.422 5.040 4.740 -0.203 0.000 0.278 216 N C 1.158 176.733 175.510 0.109 0.000 1.544 216 N CA -0.179 52.896 53.050 0.042 0.000 0.869 216 N CB 0.026 38.613 38.487 0.166 0.000 1.584 216 N HN 0.676 nan 8.380 nan 0.000 0.564 217 G N -0.378 108.462 108.800 0.067 0.000 2.422 217 G HA2 -0.202 3.636 3.960 -0.203 0.000 0.218 217 G HA3 -0.202 3.636 3.960 -0.203 0.000 0.218 217 G C 1.021 175.940 174.900 0.031 0.000 1.146 217 G CA 1.179 46.303 45.100 0.040 0.000 0.769 217 G HN 0.457 nan 8.290 nan 0.000 0.547 218 L N -0.688 120.532 121.223 -0.004 0.000 2.056 218 L HA 0.121 4.339 4.340 -0.203 0.000 0.207 218 L C 2.547 179.421 176.870 0.007 0.000 1.078 218 L CA 1.277 56.047 54.840 -0.116 0.000 0.749 218 L CB -0.746 41.052 42.059 -0.434 0.000 0.901 218 L HN 0.254 nan 8.230 nan 0.000 0.433 219 Y N 0.132 120.560 120.300 0.214 0.000 2.128 219 Y HA -0.258 4.172 4.550 -0.200 0.000 0.284 219 Y C 3.027 178.983 175.900 0.093 0.000 1.154 219 Y CA 1.715 59.931 58.100 0.195 0.000 1.149 219 Y CB -1.181 37.385 38.460 0.176 0.000 0.976 219 Y HN 0.466 nan 8.280 nan 0.000 0.505 220 S N -0.180 115.651 115.700 0.218 0.000 2.383 220 S HA -0.188 4.160 4.470 -0.203 0.000 0.227 220 S C 2.093 176.745 174.600 0.087 0.000 1.026 220 S CA 1.119 59.394 58.200 0.125 0.000 0.981 220 S CB -1.085 62.163 63.200 0.079 0.000 0.818 220 S HN 0.544 nan 8.310 nan 0.000 0.472 221 L N 0.937 122.200 121.223 0.066 0.000 2.017 221 L HA -0.017 4.202 4.340 -0.203 0.000 0.208 221 L C 2.426 179.321 176.870 0.042 0.000 1.073 221 L CA 1.597 56.458 54.840 0.034 0.000 0.745 221 L CB -0.405 41.656 42.059 0.003 0.000 0.894 221 L HN 0.298 nan 8.230 nan 0.000 0.432 222 I N -0.169 120.439 120.570 0.063 0.000 2.163 222 I HA -0.359 3.689 4.170 -0.203 0.000 0.243 222 I C 2.701 178.864 176.117 0.078 0.000 1.085 222 I CA 1.751 63.096 61.300 0.074 0.000 1.347 222 I CB -0.346 37.728 38.000 0.123 0.000 1.044 222 I HN 0.485 nan 8.210 nan 0.000 0.408 223 Q N 0.942 120.800 119.800 0.096 0.000 2.084 223 Q HA -0.266 3.953 4.340 -0.203 0.000 0.202 223 Q C 2.406 178.437 176.000 0.051 0.000 0.978 223 Q CA 1.642 57.489 55.803 0.073 0.000 0.844 223 Q CB -0.046 28.739 28.738 0.080 0.000 0.898 223 Q HN 0.339 nan 8.270 nan 0.000 0.426 224 R N -0.397 120.131 120.500 0.047 0.000 2.081 224 R HA -0.111 4.107 4.340 -0.203 0.000 0.235 224 R C 2.454 178.770 176.300 0.028 0.000 1.131 224 R CA 1.561 57.681 56.100 0.034 0.000 0.960 224 R CB -0.382 29.936 30.300 0.029 0.000 0.856 224 R HN 0.160 nan 8.270 nan 0.000 0.436 225 S N 0.197 115.914 115.700 0.028 0.000 2.382 225 S HA -0.126 4.222 4.470 -0.203 0.000 0.228 225 S C 1.680 176.294 174.600 0.023 0.000 1.027 225 S CA 1.403 59.617 58.200 0.022 0.000 0.991 225 S CB -0.021 63.190 63.200 0.019 0.000 0.823 225 S HN 0.340 nan 8.310 nan 0.000 0.469 226 K N -0.195 120.222 120.400 0.029 0.000 2.211 226 K HA -0.001 4.198 4.320 -0.203 0.000 0.203 226 K C 2.056 178.670 176.600 0.024 0.000 1.050 226 K CA 1.323 57.627 56.287 0.028 0.000 0.945 226 K CB -0.211 32.310 32.500 0.035 0.000 0.732 226 K HN 0.437 nan 8.250 nan 0.000 0.451 227 C N 0.249 119.563 119.300 0.024 0.000 2.481 227 C HA 0.204 4.542 4.460 -0.203 0.000 0.275 227 C C 1.150 176.150 174.990 0.017 0.000 1.419 227 C CA 0.206 59.236 59.018 0.020 0.000 1.773 227 C CB -1.220 26.532 27.740 0.021 0.000 1.862 227 C HN 0.716 nan 8.230 nan 0.000 0.530 228 G N 1.224 110.034 108.800 0.016 0.000 2.655 228 G HA2 0.002 3.840 3.960 -0.203 0.000 0.680 228 G HA3 0.002 3.840 3.960 -0.203 0.000 0.680 228 G C -2.821 172.086 174.900 0.011 0.000 1.302 228 G CA -0.780 44.328 45.100 0.013 0.000 0.872 228 G HN 0.152 nan 8.290 nan 0.000 0.540 229 P HA 0.520 nan 4.420 nan 0.000 0.275 229 P C 0.621 177.926 177.300 0.008 0.000 1.228 229 P CA 0.126 63.230 63.100 0.008 0.000 0.786 229 P CB 1.277 32.981 31.700 0.007 0.000 0.927 230 V N 0.000 119.918 119.914 0.007 0.000 2.409 230 V HA 0.000 3.998 4.120 -0.203 0.000 0.244 230 V CA 0.000 62.304 62.300 0.007 0.000 1.235 230 V CB 0.000 31.828 31.823 0.008 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556