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 1q92_1_A DATA FIRST_RESID 33 DATA SEQUENCE GRALRVLVDM DGVLADFEGG FLRKFRARFP DQPFIALEDR RGFWVSEQYG DATA SEQUENCE RLRPGLSEKA ISIWESKNFF FELEPLPGAV EAVKEMASLQ NTDVFICTSP DATA SEQUENCE IKMFKYCPYE KYAWVEKYFG PDFLEQIVLT RDKTVVSADL LIDDRPDITG DATA SEQUENCE AEPTPSWEHV LFTACHNQHL QLQPPRRRLH SWADDWKAIL DSKRP 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 33 G C 0.000 174.918 174.900 0.029 0.000 0.946 33 G CA 0.000 45.115 45.100 0.025 0.000 0.502 34 R N 0.179 120.697 120.500 0.031 0.000 2.491 34 R HA 0.564 4.905 4.340 0.001 0.000 0.283 34 R C 0.601 176.928 176.300 0.045 0.000 1.072 34 R CA 0.215 56.337 56.100 0.036 0.000 1.048 34 R CB 0.675 30.996 30.300 0.035 0.000 0.983 34 R HN 0.800 nan 8.270 nan 0.000 0.450 35 A N 4.501 127.352 122.820 0.052 0.000 2.388 35 A HA 0.158 4.479 4.320 0.001 0.000 0.257 35 A C -0.486 177.142 177.584 0.075 0.000 1.095 35 A CA -0.530 51.545 52.037 0.063 0.000 0.791 35 A CB 0.454 19.494 19.000 0.066 0.000 1.029 35 A HN 0.679 nan 8.150 nan 0.000 0.489 36 L N 2.121 123.393 121.223 0.082 0.000 2.410 36 L HA 0.318 4.659 4.340 0.001 0.000 0.273 36 L C 0.719 177.658 176.870 0.115 0.000 1.152 36 L CA 0.514 55.412 54.840 0.096 0.000 0.855 36 L CB 0.337 42.458 42.059 0.103 0.000 1.129 36 L HN 0.739 nan 8.230 nan 0.000 0.463 37 R N 4.051 124.627 120.500 0.127 0.000 2.387 37 R HA 0.671 5.011 4.340 0.001 0.000 0.314 37 R C -1.747 174.648 176.300 0.158 0.000 0.958 37 R CA -0.639 55.559 56.100 0.163 0.000 0.846 37 R CB 1.228 31.624 30.300 0.161 0.000 1.147 37 R HN 0.545 nan 8.270 nan 0.000 0.447 38 V N 6.529 126.544 119.914 0.167 0.000 2.487 38 V HA 0.375 4.496 4.120 0.001 0.000 0.298 38 V C -0.230 175.939 176.094 0.124 0.000 1.028 38 V CA -0.828 61.551 62.300 0.131 0.000 0.860 38 V CB 1.735 33.633 31.823 0.124 0.000 0.991 38 V HN 0.661 nan 8.190 nan 0.000 0.427 39 L N 5.153 126.407 121.223 0.052 0.000 2.289 39 L HA 0.667 5.007 4.340 0.001 0.000 0.285 39 L C -0.632 176.213 176.870 -0.041 0.000 1.049 39 L CA -0.715 54.124 54.840 -0.002 0.000 0.804 39 L CB 1.725 43.707 42.059 -0.128 0.000 1.195 39 L HN 0.358 nan 8.230 nan 0.000 0.428 40 V N 1.512 121.411 119.914 -0.024 0.000 2.444 40 V HA 0.195 4.315 4.120 0.001 0.000 0.294 40 V C -0.140 175.912 176.094 -0.071 0.000 1.022 40 V CA -0.743 61.543 62.300 -0.022 0.000 0.850 40 V CB 1.797 33.628 31.823 0.014 0.000 0.992 40 V HN 0.687 nan 8.190 nan 0.000 0.426 41 D N 3.090 123.425 120.400 -0.108 0.000 2.378 41 D HA 0.105 4.745 4.640 0.001 0.000 0.238 41 D C 0.658 176.889 176.300 -0.116 0.000 1.180 41 D CA 0.351 54.272 54.000 -0.131 0.000 0.895 41 D CB 1.071 41.779 40.800 -0.153 0.000 1.192 41 D HN 0.525 nan 8.370 nan 0.000 0.438 42 M N 0.915 120.438 119.600 -0.129 0.000 2.508 42 M HA 0.080 4.560 4.480 0.001 0.000 0.238 42 M C -0.177 176.025 176.300 -0.164 0.000 1.210 42 M CA 0.289 55.493 55.300 -0.159 0.000 1.231 42 M CB 0.279 32.770 32.600 -0.180 0.000 1.201 42 M HN 0.321 nan 8.290 nan 0.000 0.491 43 D N 0.697 121.020 120.400 -0.129 0.000 2.417 43 D HA 0.214 4.855 4.640 0.001 0.000 0.250 43 D C 0.712 176.971 176.300 -0.069 0.000 1.166 43 D CA 1.289 55.241 54.000 -0.080 0.000 0.881 43 D CB 0.831 41.550 40.800 -0.136 0.000 1.164 43 D HN 0.814 nan 8.370 nan 0.000 0.467 44 G N 1.212 110.015 108.800 0.005 0.000 2.176 44 G HA2 -0.296 3.665 3.960 0.001 0.000 0.253 44 G HA3 -0.296 3.665 3.960 0.001 0.000 0.253 44 G C 0.783 175.665 174.900 -0.031 0.000 0.979 44 G CA 0.366 45.497 45.100 0.052 0.000 0.641 44 G HN 0.477 nan 8.290 nan 0.000 0.530 45 V N -0.523 119.280 119.914 -0.184 0.000 3.102 45 V HA 0.350 4.471 4.120 0.001 0.000 0.225 45 V C 2.327 178.339 176.094 -0.138 0.000 1.301 45 V CA 1.177 63.160 62.300 -0.529 0.000 1.308 45 V CB -0.104 31.406 31.823 -0.522 0.000 1.129 45 V HN 0.206 nan 8.190 nan 0.000 0.502 46 L N 0.241 121.432 121.223 -0.053 0.000 2.286 46 L HA 0.506 4.846 4.340 0.001 0.000 0.203 46 L C 1.078 177.969 176.870 0.035 0.000 1.068 46 L CA 0.923 55.788 54.840 0.041 0.000 0.811 46 L CB -0.035 42.077 42.059 0.088 0.000 0.989 46 L HN 0.300 nan 8.230 nan 0.000 0.467 47 A N -0.211 122.518 122.820 -0.152 0.000 2.318 47 A HA 0.296 4.617 4.320 0.001 0.000 0.324 47 A C -0.917 176.643 177.584 -0.040 0.000 1.170 47 A CA -0.418 51.486 52.037 -0.220 0.000 0.810 47 A CB 0.798 19.376 19.000 -0.704 0.000 1.198 47 A HN 0.072 nan 8.150 nan 0.000 0.484 48 D N 2.569 122.978 120.400 0.015 0.000 2.600 48 D HA 0.077 4.717 4.640 0.001 0.000 0.226 48 D C 0.684 177.027 176.300 0.071 0.000 1.119 48 D CA -0.218 53.821 54.000 0.066 0.000 1.051 48 D CB -0.677 40.159 40.800 0.060 0.000 1.106 48 D HN 0.442 nan 8.370 nan 0.000 0.491 49 F N 2.139 122.077 119.950 -0.020 0.000 2.095 49 F HA -0.188 4.340 4.527 0.001 0.000 0.298 49 F C 1.937 177.836 175.800 0.165 0.000 1.104 49 F CA 1.463 59.490 58.000 0.044 0.000 1.232 49 F CB 0.339 39.350 39.000 0.018 0.000 0.987 49 F HN 0.223 nan 8.300 nan 0.000 0.475 50 E N 0.112 120.519 120.200 0.344 0.000 2.047 50 E HA -0.140 4.211 4.350 0.001 0.000 0.191 50 E C 2.512 179.256 176.600 0.239 0.000 0.987 50 E CA 1.232 57.816 56.400 0.307 0.000 0.799 50 E CB -1.127 28.735 29.700 0.270 0.000 0.752 50 E HN 0.541 nan 8.360 nan 0.000 0.449 51 G N 0.876 109.771 108.800 0.159 0.000 2.408 51 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 51 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 51 G C 1.674 176.617 174.900 0.071 0.000 1.150 51 G CA 0.938 46.104 45.100 0.110 0.000 0.776 51 G HN 0.387 nan 8.290 nan 0.000 0.542 52 G N 0.578 109.395 108.800 0.028 0.000 2.421 52 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 52 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 52 G C 1.602 176.583 174.900 0.136 0.000 1.171 52 G CA 0.968 46.048 45.100 -0.034 0.000 0.775 52 G HN 0.361 nan 8.290 nan 0.000 0.543 53 F N 1.101 121.107 119.950 0.092 0.000 2.069 53 F HA -0.095 4.433 4.527 0.001 0.000 0.298 53 F C 2.287 178.153 175.800 0.109 0.000 1.113 53 F CA 1.694 59.757 58.000 0.105 0.000 1.214 53 F CB -0.485 38.459 39.000 -0.093 0.000 0.978 53 F HN 0.118 nan 8.300 nan 0.000 0.474 54 L N 1.142 122.364 121.223 -0.002 0.000 2.046 54 L HA -0.155 4.186 4.340 0.001 0.000 0.208 54 L C 2.652 179.442 176.870 -0.133 0.000 1.077 54 L CA 2.213 57.001 54.840 -0.087 0.000 0.747 54 L CB -1.029 41.102 42.059 0.120 0.000 0.896 54 L HN 0.302 nan 8.230 nan 0.000 0.432 55 R N -0.513 119.940 120.500 -0.078 0.000 2.081 55 R HA -0.169 4.172 4.340 0.001 0.000 0.235 55 R C 2.261 178.499 176.300 -0.105 0.000 1.131 55 R CA 1.729 57.778 56.100 -0.084 0.000 0.960 55 R CB -0.166 30.104 30.300 -0.050 0.000 0.856 55 R HN 0.334 nan 8.270 nan 0.000 0.436 56 K N -0.590 119.752 120.400 -0.096 0.000 2.167 56 K HA -0.099 4.221 4.320 0.001 0.000 0.203 56 K C 1.825 178.317 176.600 -0.180 0.000 1.052 56 K CA 1.089 57.314 56.287 -0.103 0.000 0.956 56 K CB -0.152 32.353 32.500 0.008 0.000 0.735 56 K HN 0.136 nan 8.250 nan 0.000 0.451 57 F N 2.148 121.844 119.950 -0.423 0.000 2.075 57 F HA -0.194 4.334 4.527 0.001 0.000 0.297 57 F C 2.194 177.904 175.800 -0.149 0.000 1.113 57 F CA 1.474 59.262 58.000 -0.352 0.000 1.218 57 F CB 0.085 38.667 39.000 -0.697 0.000 0.984 57 F HN -0.146 nan 8.300 nan 0.000 0.472 58 R N 0.138 120.606 120.500 -0.054 0.000 2.096 58 R HA -0.153 4.188 4.340 0.001 0.000 0.235 58 R C 2.412 178.603 176.300 -0.182 0.000 1.127 58 R CA 1.189 57.215 56.100 -0.123 0.000 0.968 58 R CB -0.864 29.306 30.300 -0.217 0.000 0.861 58 R HN 0.423 nan 8.270 nan 0.000 0.440 59 A N 1.029 123.733 122.820 -0.193 0.000 1.873 59 A HA -0.184 4.137 4.320 0.001 0.000 0.215 59 A C 2.149 179.567 177.584 -0.276 0.000 1.186 59 A CA 1.400 53.323 52.037 -0.191 0.000 0.616 59 A CB -0.374 18.532 19.000 -0.157 0.000 0.823 59 A HN 0.216 nan 8.150 nan 0.000 0.442 60 R N -1.993 118.251 120.500 -0.426 0.000 2.075 60 R HA 0.023 4.363 4.340 0.001 0.000 0.226 60 R C -0.358 175.434 176.300 -0.846 0.000 1.114 60 R CA 0.966 56.652 56.100 -0.690 0.000 0.972 60 R CB -0.060 29.648 30.300 -0.987 0.000 0.869 60 R HN 0.400 nan 8.270 nan 0.000 0.437 61 F N 1.182 120.876 119.950 -0.426 0.000 2.664 61 F HA 0.381 4.909 4.527 0.001 0.000 0.322 61 F C -1.784 173.846 175.800 -0.284 0.000 1.324 61 F CA -2.688 55.049 58.000 -0.439 0.000 1.154 61 F CB 1.560 40.099 39.000 -0.769 0.000 1.236 61 F HN 0.022 nan 8.300 nan 0.000 0.532 62 P HA -0.148 nan 4.420 nan 0.000 0.225 62 P C 0.917 178.261 177.300 0.074 0.000 1.148 62 P CA 1.274 64.376 63.100 0.004 0.000 0.779 62 P CB 0.191 31.874 31.700 -0.028 0.000 0.780 63 D N -1.505 118.940 120.400 0.074 0.000 2.269 63 D HA -0.076 4.564 4.640 0.001 0.000 0.208 63 D C 0.757 177.126 176.300 0.115 0.000 0.963 63 D CA 0.768 54.818 54.000 0.084 0.000 0.864 63 D CB -0.221 40.621 40.800 0.070 0.000 0.936 63 D HN 0.205 nan 8.370 nan 0.000 0.505 64 Q N 0.991 120.888 119.800 0.161 0.000 2.248 64 Q HA 0.402 4.743 4.340 0.001 0.000 0.263 64 Q C -2.287 173.911 176.000 0.330 0.000 1.007 64 Q CA -1.884 54.044 55.803 0.208 0.000 0.877 64 Q CB 1.808 30.669 28.738 0.205 0.000 1.315 64 Q HN 0.115 nan 8.270 nan 0.000 0.454 65 P HA 0.304 nan 4.420 nan 0.000 0.274 65 P C -0.930 176.578 177.300 0.347 0.000 1.237 65 P CA -0.107 63.088 63.100 0.159 0.000 0.793 65 P CB 0.448 32.150 31.700 0.003 0.000 0.977 66 F N -1.316 118.721 119.950 0.145 0.000 2.692 66 F HA 0.707 5.235 4.527 0.001 0.000 0.320 66 F C -1.054 174.691 175.800 -0.092 0.000 1.123 66 F CA -1.566 56.497 58.000 0.105 0.000 0.961 66 F CB 0.861 40.061 39.000 0.334 0.000 1.383 66 F HN 0.003 nan 8.300 nan 0.000 0.483 67 I N 2.289 122.935 120.570 0.127 0.000 2.355 67 I HA 0.570 4.740 4.170 0.001 0.000 0.288 67 I C 0.154 176.480 176.117 0.348 0.000 0.999 67 I CA -0.971 60.354 61.300 0.041 0.000 1.163 67 I CB 1.357 39.276 38.000 -0.135 0.000 1.316 67 I HN 0.932 nan 8.210 nan 0.000 0.454 68 A N 6.412 129.402 122.820 0.284 0.000 2.425 68 A HA 0.310 4.631 4.320 0.001 0.000 0.242 68 A C 1.217 178.936 177.584 0.226 0.000 1.077 68 A CA -0.174 52.058 52.037 0.325 0.000 0.781 68 A CB 0.389 19.538 19.000 0.248 0.000 1.020 68 A HN 0.886 nan 8.150 nan 0.000 0.494 69 L N 0.736 122.085 121.223 0.210 0.000 2.131 69 L HA -0.160 4.181 4.340 0.001 0.000 0.210 69 L C 2.521 179.477 176.870 0.143 0.000 1.092 69 L CA 1.643 56.589 54.840 0.177 0.000 0.759 69 L CB -0.579 41.571 42.059 0.151 0.000 0.903 69 L HN 0.955 nan 8.230 nan 0.000 0.435 70 E N -0.377 119.900 120.200 0.129 0.000 2.338 70 E HA -0.205 4.145 4.350 0.001 0.000 0.197 70 E C 0.453 177.127 176.600 0.124 0.000 1.007 70 E CA 1.028 57.501 56.400 0.121 0.000 0.849 70 E CB -0.243 29.519 29.700 0.103 0.000 0.774 70 E HN 0.514 nan 8.360 nan 0.000 0.506 71 D N 0.579 121.043 120.400 0.108 0.000 2.369 71 D HA 0.077 4.717 4.640 0.001 0.000 0.211 71 D C 0.179 176.533 176.300 0.090 0.000 1.077 71 D CA -0.127 53.919 54.000 0.077 0.000 0.842 71 D CB 0.225 41.046 40.800 0.034 0.000 0.947 71 D HN -0.051 nan 8.370 nan 0.000 0.509 72 R N 1.741 122.320 120.500 0.132 0.000 2.489 72 R HA 0.240 4.580 4.340 0.001 0.000 0.287 72 R C 0.380 176.775 176.300 0.157 0.000 1.053 72 R CA 0.158 56.349 56.100 0.152 0.000 1.036 72 R CB 0.746 31.161 30.300 0.192 0.000 0.966 72 R HN -0.066 nan 8.270 nan 0.000 0.432 73 R N 0.581 121.165 120.500 0.140 0.000 2.651 73 R HA 0.475 4.815 4.340 0.001 0.000 0.278 73 R C -0.328 176.050 176.300 0.129 0.000 1.010 73 R CA -0.552 55.633 56.100 0.141 0.000 0.896 73 R CB 2.172 32.529 30.300 0.096 0.000 1.211 73 R HN 0.857 nan 8.270 nan 0.000 0.456 74 G N 1.579 110.462 108.800 0.138 0.000 2.777 74 G HA2 -0.282 3.679 3.960 0.001 0.000 0.686 74 G HA3 -0.282 3.679 3.960 0.001 0.000 0.686 74 G C 0.037 174.911 174.900 -0.043 0.000 1.177 74 G CA -0.174 44.981 45.100 0.091 0.000 0.775 74 G HN 0.535 nan 8.290 nan 0.000 0.613 75 F N 1.305 121.049 119.950 -0.343 0.000 2.102 75 F HA 0.196 4.724 4.527 0.000 0.000 0.298 75 F C 1.650 177.068 175.800 -0.637 0.000 1.105 75 F CA 1.372 58.891 58.000 -0.803 0.000 1.239 75 F CB -0.064 38.402 39.000 -0.890 0.000 0.991 75 F HN 0.505 nan 8.300 nan 0.000 0.474 76 W N 0.928 122.100 121.300 -0.215 0.000 2.437 76 W HA 0.323 4.983 4.660 0.000 0.000 0.312 76 W C 1.093 177.510 176.519 -0.170 0.000 1.242 76 W CA -0.738 56.455 57.345 -0.254 0.000 1.340 76 W CB 0.561 30.006 29.460 -0.025 0.000 1.327 76 W HN -0.256 nan 8.180 nan 0.000 0.476 77 V N 2.412 122.323 119.914 -0.005 0.000 2.278 77 V HA -0.405 3.715 4.120 0.001 0.000 0.251 77 V C 2.334 178.544 176.094 0.195 0.000 1.062 77 V CA 2.686 65.011 62.300 0.042 0.000 1.038 77 V CB -1.027 30.672 31.823 -0.207 0.000 0.646 77 V HN 0.790 nan 8.190 nan 0.000 0.447 78 S N -0.291 115.572 115.700 0.271 0.000 2.399 78 S HA -0.241 4.230 4.470 0.001 0.000 0.231 78 S C 1.785 176.501 174.600 0.194 0.000 1.022 78 S CA 1.671 60.006 58.200 0.224 0.000 0.983 78 S CB -0.506 62.842 63.200 0.247 0.000 0.803 78 S HN 0.738 nan 8.310 nan 0.000 0.480 79 E N 0.922 121.242 120.200 0.200 0.000 2.106 79 E HA -0.162 4.189 4.350 0.001 0.000 0.192 79 E C 2.370 179.059 176.600 0.148 0.000 0.984 79 E CA 1.134 57.627 56.400 0.155 0.000 0.806 79 E CB -0.201 29.607 29.700 0.179 0.000 0.750 79 E HN 0.690 nan 8.360 nan 0.000 0.458 80 Q N -0.128 119.777 119.800 0.175 0.000 2.083 80 Q HA -0.157 4.184 4.340 0.001 0.000 0.198 80 Q C 1.737 177.789 176.000 0.087 0.000 0.969 80 Q CA 1.159 57.034 55.803 0.120 0.000 0.838 80 Q CB -0.011 28.796 28.738 0.115 0.000 0.900 80 Q HN 0.370 nan 8.270 nan 0.000 0.436 81 Y N -0.571 119.743 120.300 0.023 0.000 2.224 81 Y HA -0.166 4.384 4.550 0.001 0.000 0.289 81 Y C 2.319 178.226 175.900 0.012 0.000 1.146 81 Y CA 1.073 59.176 58.100 0.005 0.000 1.182 81 Y CB -0.388 38.057 38.460 -0.025 0.000 0.983 81 Y HN 0.289 nan 8.280 nan 0.000 0.524 82 G N -0.186 108.710 108.800 0.160 0.000 2.422 82 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 82 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 82 G C 1.646 176.577 174.900 0.052 0.000 1.146 82 G CA 0.649 45.801 45.100 0.088 0.000 0.769 82 G HN 0.312 nan 8.290 nan 0.000 0.547 83 R N -0.741 119.782 120.500 0.040 0.000 2.189 83 R HA 0.092 4.433 4.340 0.001 0.000 0.223 83 R C 2.307 178.602 176.300 -0.008 0.000 1.092 83 R CA 0.591 56.700 56.100 0.014 0.000 0.989 83 R CB -0.269 30.038 30.300 0.012 0.000 0.876 83 R HN 0.368 nan 8.270 nan 0.000 0.457 84 L N -0.136 121.071 121.223 -0.027 0.000 2.179 84 L HA 0.056 4.397 4.340 0.001 0.000 0.208 84 L C 0.075 176.930 176.870 -0.025 0.000 1.096 84 L CA 1.418 56.221 54.840 -0.061 0.000 0.779 84 L CB 0.318 42.284 42.059 -0.155 0.000 0.922 84 L HN -0.040 nan 8.230 nan 0.000 0.443 85 R N -0.761 119.743 120.500 0.006 0.000 2.736 85 R HA 0.274 4.615 4.340 0.001 0.000 0.250 85 R C -2.721 173.594 176.300 0.025 0.000 1.098 85 R CA -1.412 54.698 56.100 0.017 0.000 0.978 85 R CB 0.824 31.142 30.300 0.031 0.000 1.263 85 R HN -0.217 nan 8.270 nan 0.000 0.460 86 P HA 0.064 nan 4.420 nan 0.000 0.265 86 P C 0.827 178.131 177.300 0.006 0.000 1.193 86 P CA 1.201 64.308 63.100 0.011 0.000 0.765 86 P CB 0.531 32.234 31.700 0.005 0.000 0.823 87 G N 1.932 110.732 108.800 0.001 0.000 2.241 87 G HA2 -0.293 3.667 3.960 0.001 0.000 0.244 87 G HA3 -0.293 3.667 3.960 0.001 0.000 0.244 87 G C 0.674 175.560 174.900 -0.023 0.000 0.998 87 G CA 0.094 45.182 45.100 -0.019 0.000 0.621 87 G HN 0.497 nan 8.290 nan 0.000 0.519 88 L N 1.546 122.784 121.223 0.025 0.000 2.270 88 L HA 0.341 4.682 4.340 0.001 0.000 0.210 88 L C 2.785 179.706 176.870 0.086 0.000 1.104 88 L CA 2.442 57.333 54.840 0.085 0.000 0.804 88 L CB -0.377 41.797 42.059 0.192 0.000 0.937 88 L HN 0.392 nan 8.230 nan 0.000 0.450 89 S N -0.386 115.351 115.700 0.060 0.000 2.359 89 S HA -0.230 4.241 4.470 0.001 0.000 0.224 89 S C 1.872 176.438 174.600 -0.057 0.000 1.035 89 S CA 1.740 59.956 58.200 0.026 0.000 1.018 89 S CB -0.028 63.190 63.200 0.030 0.000 0.876 89 S HN 0.502 nan 8.310 nan 0.000 0.448 90 E N 1.061 121.225 120.200 -0.060 0.000 2.106 90 E HA -0.028 4.323 4.350 0.001 0.000 0.192 90 E C 2.197 178.719 176.600 -0.129 0.000 0.984 90 E CA 1.045 57.390 56.400 -0.092 0.000 0.806 90 E CB -0.102 29.560 29.700 -0.063 0.000 0.750 90 E HN 0.532 nan 8.360 nan 0.000 0.458 91 K N 0.325 120.639 120.400 -0.144 0.000 2.057 91 K HA -0.036 4.285 4.320 0.001 0.000 0.206 91 K C 2.207 178.788 176.600 -0.031 0.000 1.050 91 K CA 1.092 57.245 56.287 -0.224 0.000 0.935 91 K CB -0.200 31.894 32.500 -0.676 0.000 0.715 91 K HN 0.117 nan 8.250 nan 0.000 0.439 92 A N 1.721 124.516 122.820 -0.042 0.000 1.865 92 A HA -0.183 4.138 4.320 0.001 0.000 0.217 92 A C 2.162 179.302 177.584 -0.740 0.000 1.191 92 A CA 1.470 53.423 52.037 -0.140 0.000 0.623 92 A CB -0.710 18.083 19.000 -0.344 0.000 0.826 92 A HN 0.186 nan 8.150 nan 0.000 0.444 93 I N 0.802 120.853 120.570 -0.866 0.000 2.264 93 I HA -0.284 3.887 4.170 0.001 0.000 0.248 93 I C 2.839 178.402 176.117 -0.923 0.000 1.111 93 I CA 1.645 62.187 61.300 -1.263 0.000 1.382 93 I CB -0.221 37.489 38.000 -0.483 0.000 1.060 93 I HN 0.529 nan 8.210 nan 0.000 0.418 94 S N 0.904 116.352 115.700 -0.420 0.000 2.442 94 S HA -0.134 4.336 4.470 0.001 0.000 0.236 94 S C 1.976 176.460 174.600 -0.192 0.000 1.007 94 S CA 0.736 58.818 58.200 -0.198 0.000 0.965 94 S CB -0.441 62.749 63.200 -0.016 0.000 0.773 94 S HN 0.298 nan 8.310 nan 0.000 0.504 95 I N 1.366 121.781 120.570 -0.258 0.000 2.202 95 I HA -0.044 4.127 4.170 0.001 0.000 0.242 95 I C 2.488 178.336 176.117 -0.449 0.000 1.091 95 I CA 1.029 62.188 61.300 -0.235 0.000 1.368 95 I CB -1.761 36.162 38.000 -0.129 0.000 1.058 95 I HN 0.724 nan 8.210 nan 0.000 0.410 96 W N 1.436 122.421 121.300 -0.526 0.000 2.905 96 W HA 0.148 4.808 4.660 0.000 0.000 0.251 96 W C 1.650 178.157 176.519 -0.021 0.000 1.305 96 W CA -0.102 56.782 57.345 -0.767 0.000 1.465 96 W CB -1.315 27.782 29.460 -0.606 0.000 1.122 96 W HN 0.064 nan 8.180 nan 0.000 0.659 97 E N 0.944 121.219 120.200 0.125 0.000 2.435 97 E HA 0.007 4.357 4.350 0.001 0.000 0.195 97 E C 0.415 177.206 176.600 0.317 0.000 1.029 97 E CA 0.318 56.883 56.400 0.274 0.000 0.865 97 E CB 0.057 29.828 29.700 0.120 0.000 0.833 97 E HN 0.056 nan 8.360 nan 0.000 0.510 98 S N 1.515 117.321 115.700 0.177 0.000 2.564 98 S HA 0.059 4.530 4.470 0.001 0.000 0.278 98 S C 0.160 174.782 174.600 0.037 0.000 1.333 98 S CA -0.355 57.910 58.200 0.108 0.000 1.048 98 S CB 1.059 64.281 63.200 0.036 0.000 0.900 98 S HN 0.121 nan 8.310 nan 0.000 0.505 99 K N 2.049 122.226 120.400 -0.372 0.000 2.524 99 K HA -0.086 4.235 4.320 0.001 0.000 0.279 99 K C 0.296 176.828 176.600 -0.114 0.000 0.993 99 K CA 0.407 56.297 56.287 -0.662 0.000 1.030 99 K CB 0.010 32.025 32.500 -0.808 0.000 0.891 99 K HN 0.638 nan 8.250 nan 0.000 0.488 100 N N 1.808 120.537 118.700 0.049 0.000 2.965 100 N HA -0.260 4.480 4.740 0.001 0.000 0.232 100 N C 0.505 176.150 175.510 0.225 0.000 0.913 100 N CA 1.260 54.430 53.050 0.199 0.000 0.981 100 N CB -1.346 37.227 38.487 0.144 0.000 1.077 100 N HN 0.617 nan 8.380 nan 0.000 0.589 101 F N 0.829 120.838 119.950 0.097 0.000 2.075 101 F HA -0.039 4.489 4.527 0.001 0.000 0.297 101 F C 2.094 177.862 175.800 -0.054 0.000 1.113 101 F CA 1.761 59.749 58.000 -0.020 0.000 1.218 101 F CB -0.539 38.396 39.000 -0.108 0.000 0.984 101 F HN 0.027 nan 8.300 nan 0.000 0.472 102 F N -0.898 119.165 119.950 0.187 0.000 2.146 102 F HA -0.132 4.395 4.527 0.001 0.000 0.298 102 F C 2.280 178.122 175.800 0.070 0.000 1.096 102 F CA 1.471 59.505 58.000 0.056 0.000 1.275 102 F CB -1.237 37.904 39.000 0.234 0.000 1.008 102 F HN 0.047 nan 8.300 nan 0.000 0.480 103 F N 1.313 121.416 119.950 0.254 0.000 2.171 103 F HA -0.154 4.373 4.527 0.001 0.000 0.300 103 F C 1.984 177.965 175.800 0.302 0.000 1.090 103 F CA 1.625 59.802 58.000 0.296 0.000 1.293 103 F CB -0.479 38.640 39.000 0.198 0.000 1.013 103 F HN 0.013 nan 8.300 nan 0.000 0.486 104 E N 0.367 120.595 120.200 0.047 0.000 2.479 104 E HA 0.082 4.433 4.350 0.001 0.000 0.193 104 E C 0.346 176.898 176.600 -0.080 0.000 1.049 104 E CA -0.260 56.106 56.400 -0.057 0.000 0.870 104 E CB 0.003 29.705 29.700 0.004 0.000 0.944 104 E HN 0.315 nan 8.360 nan 0.000 0.492 105 L N 2.393 123.552 121.223 -0.106 0.000 2.485 105 L HA -0.002 4.338 4.340 0.001 0.000 0.275 105 L C 0.854 177.826 176.870 0.170 0.000 1.207 105 L CA 0.244 55.020 54.840 -0.107 0.000 0.855 105 L CB 0.269 42.173 42.059 -0.259 0.000 1.114 105 L HN 0.025 nan 8.230 nan 0.000 0.485 106 E N 3.612 123.850 120.200 0.064 0.000 2.343 106 E HA 0.271 4.622 4.350 0.001 0.000 0.269 106 E C -2.197 174.458 176.600 0.091 0.000 1.047 106 E CA -1.967 54.472 56.400 0.065 0.000 0.874 106 E CB 0.693 30.397 29.700 0.008 0.000 1.033 106 E HN 0.271 nan 8.360 nan 0.000 0.409 107 P HA 0.063 nan 4.420 nan 0.000 0.269 107 P C -0.051 177.247 177.300 -0.003 0.000 1.209 107 P CA -0.031 63.047 63.100 -0.037 0.000 0.776 107 P CB 0.440 31.873 31.700 -0.445 0.000 0.876 108 L N 4.716 125.979 121.223 0.068 0.000 2.467 108 L HA 0.174 4.515 4.340 0.001 0.000 0.270 108 L C -1.786 175.149 176.870 0.108 0.000 1.205 108 L CA -1.543 53.373 54.840 0.127 0.000 0.828 108 L CB -0.561 41.642 42.059 0.240 0.000 1.101 108 L HN 0.267 nan 8.230 nan 0.000 0.479 109 P HA 0.062 nan 4.420 nan 0.000 0.267 109 P C 0.674 178.076 177.300 0.169 0.000 1.205 109 P CA 0.727 63.892 63.100 0.110 0.000 0.765 109 P CB 0.774 32.541 31.700 0.112 0.000 0.828 110 G N 2.831 111.675 108.800 0.074 0.000 2.212 110 G HA2 -0.366 3.594 3.960 0.001 0.000 0.266 110 G HA3 -0.366 3.594 3.960 0.001 0.000 0.266 110 G C 1.178 176.003 174.900 -0.124 0.000 0.978 110 G CA 0.528 45.671 45.100 0.071 0.000 0.632 110 G HN 0.661 nan 8.290 nan 0.000 0.537 111 A N -0.190 122.489 122.820 -0.235 0.000 1.873 111 A HA 0.296 4.616 4.320 0.001 0.000 0.215 111 A C 2.593 179.806 177.584 -0.618 0.000 1.186 111 A CA 2.643 54.222 52.037 -0.764 0.000 0.616 111 A CB -0.567 18.239 19.000 -0.322 0.000 0.823 111 A HN 1.065 nan 8.150 nan 0.000 0.442 112 V N 0.220 119.895 119.914 -0.398 0.000 2.295 112 V HA -0.257 3.863 4.120 0.001 0.000 0.246 112 V C 2.488 178.385 176.094 -0.328 0.000 1.049 112 V CA 2.448 64.485 62.300 -0.437 0.000 1.024 112 V CB -0.968 30.475 31.823 -0.633 0.000 0.648 112 V HN 0.615 nan 8.190 nan 0.000 0.447 113 E N 0.777 120.816 120.200 -0.269 0.000 2.110 113 E HA -0.118 4.232 4.350 0.001 0.000 0.193 113 E C 2.229 178.730 176.600 -0.165 0.000 0.988 113 E CA 1.424 57.726 56.400 -0.164 0.000 0.804 113 E CB -0.604 29.046 29.700 -0.084 0.000 0.745 113 E HN 0.582 nan 8.360 nan 0.000 0.458 114 A N 0.518 123.150 122.820 -0.313 0.000 1.873 114 A HA -0.126 4.195 4.320 0.001 0.000 0.215 114 A C 2.463 179.620 177.584 -0.712 0.000 1.186 114 A CA 1.308 53.052 52.037 -0.490 0.000 0.616 114 A CB -0.677 17.834 19.000 -0.815 0.000 0.823 114 A HN 0.157 nan 8.150 nan 0.000 0.442 115 V N 0.099 119.594 119.914 -0.700 0.000 2.453 115 V HA -0.226 3.895 4.120 0.001 0.000 0.247 115 V C 2.404 178.340 176.094 -0.264 0.000 1.048 115 V CA 2.175 64.162 62.300 -0.522 0.000 1.049 115 V CB -0.633 30.901 31.823 -0.481 0.000 0.672 115 V HN 0.525 nan 8.190 nan 0.000 0.457 116 K N -0.038 120.279 120.400 -0.138 0.000 2.032 116 K HA -0.256 4.064 4.320 0.001 0.000 0.209 116 K C 2.235 178.820 176.600 -0.026 0.000 1.048 116 K CA 1.950 58.195 56.287 -0.069 0.000 0.927 116 K CB -0.170 32.292 32.500 -0.064 0.000 0.712 116 K HN 0.534 nan 8.250 nan 0.000 0.441 117 E N 0.911 121.104 120.200 -0.011 0.000 2.077 117 E HA -0.209 4.141 4.350 0.001 0.000 0.193 117 E C 2.088 178.787 176.600 0.165 0.000 0.989 117 E CA 1.030 57.504 56.400 0.123 0.000 0.800 117 E CB 0.007 29.872 29.700 0.275 0.000 0.746 117 E HN 0.219 nan 8.360 nan 0.000 0.452 118 M N 0.182 119.797 119.600 0.025 0.000 2.108 118 M HA -0.170 4.310 4.480 0.001 0.000 0.261 118 M C 2.169 178.515 176.300 0.077 0.000 1.066 118 M CA 1.851 57.185 55.300 0.057 0.000 1.107 118 M CB -0.091 32.329 32.600 -0.300 0.000 1.356 118 M HN 0.223 nan 8.290 nan 0.000 0.406 119 A N -0.320 122.519 122.820 0.031 0.000 2.015 119 A HA -0.126 4.195 4.320 0.001 0.000 0.219 119 A C 2.132 179.760 177.584 0.073 0.000 1.163 119 A CA 1.804 53.884 52.037 0.071 0.000 0.646 119 A CB -0.854 18.256 19.000 0.183 0.000 0.806 119 A HN 0.723 nan 8.150 nan 0.000 0.448 120 S N -0.526 115.222 115.700 0.080 0.000 2.489 120 S HA 0.170 4.640 4.470 0.001 0.000 0.228 120 S C 0.698 175.345 174.600 0.079 0.000 0.995 120 S CA -0.231 58.013 58.200 0.074 0.000 0.934 120 S CB -0.686 62.557 63.200 0.071 0.000 0.771 120 S HN 0.387 nan 8.310 nan 0.000 0.522 121 L N 2.157 123.443 121.223 0.104 0.000 2.483 121 L HA 0.143 4.483 4.340 0.001 0.000 0.276 121 L C 0.760 177.677 176.870 0.079 0.000 1.213 121 L CA -0.250 54.654 54.840 0.106 0.000 0.843 121 L CB 0.227 42.377 42.059 0.152 0.000 1.107 121 L HN 0.344 nan 8.230 nan 0.000 0.487 122 Q N 2.705 122.545 119.800 0.066 0.000 2.349 122 Q HA -0.029 4.312 4.340 0.001 0.000 0.287 122 Q C 0.141 176.176 176.000 0.058 0.000 1.044 122 Q CA 0.006 55.841 55.803 0.054 0.000 0.918 122 Q CB 0.168 28.933 28.738 0.044 0.000 1.242 122 Q HN 0.509 nan 8.270 nan 0.000 0.405 123 N N 0.817 119.548 118.700 0.051 0.000 2.727 123 N HA -0.150 4.591 4.740 0.001 0.000 0.249 123 N C -1.293 174.258 175.510 0.067 0.000 1.048 123 N CA 1.301 54.383 53.050 0.054 0.000 0.714 123 N CB -1.229 37.288 38.487 0.051 0.000 0.959 123 N HN 0.511 nan 8.380 nan 0.000 0.544 124 T N 0.410 115.004 114.554 0.068 0.000 3.071 124 T HA 0.298 4.649 4.350 0.001 0.000 0.311 124 T C -0.996 173.735 174.700 0.052 0.000 1.042 124 T CA -0.732 61.416 62.100 0.080 0.000 1.028 124 T CB 2.246 71.177 68.868 0.105 0.000 1.068 124 T HN -0.078 nan 8.240 nan 0.000 0.451 125 D N 2.197 122.632 120.400 0.059 0.000 2.391 125 D HA 0.520 5.161 4.640 0.001 0.000 0.245 125 D C -0.623 175.675 176.300 -0.004 0.000 1.069 125 D CA -0.310 53.691 54.000 0.001 0.000 0.831 125 D CB 2.257 43.113 40.800 0.094 0.000 1.204 125 D HN 0.215 nan 8.370 nan 0.000 0.503 126 V N 3.000 122.808 119.914 -0.177 0.000 2.417 126 V HA 0.480 4.601 4.120 0.001 0.000 0.291 126 V C -0.551 175.281 176.094 -0.435 0.000 1.024 126 V CA -0.646 61.571 62.300 -0.138 0.000 0.861 126 V CB 0.857 32.646 31.823 -0.057 0.000 0.985 126 V HN 0.331 nan 8.190 nan 0.000 0.436 127 F N 3.925 123.811 119.950 -0.106 0.000 2.532 127 F HA 0.617 5.145 4.527 0.001 0.000 0.321 127 F C 0.174 175.903 175.800 -0.118 0.000 1.089 127 F CA -0.800 57.112 58.000 -0.146 0.000 0.926 127 F CB 1.753 40.687 39.000 -0.111 0.000 1.168 127 F HN 0.239 nan 8.300 nan 0.000 0.459 128 I N 2.744 123.328 120.570 0.023 0.000 2.312 128 I HA 0.214 4.385 4.170 0.001 0.000 0.291 128 I C -0.716 175.390 176.117 -0.018 0.000 1.031 128 I CA -0.317 60.972 61.300 -0.018 0.000 1.293 128 I CB 0.961 38.936 38.000 -0.042 0.000 1.403 128 I HN 0.495 nan 8.210 nan 0.000 0.484 129 C N 6.045 125.315 119.300 -0.051 0.000 2.335 129 C HA 0.652 5.112 4.460 0.001 0.000 0.318 129 C C 0.149 175.077 174.990 -0.103 0.000 1.150 129 C CA -0.007 58.967 59.018 -0.073 0.000 1.466 129 C CB 0.140 27.821 27.740 -0.098 0.000 2.024 129 C HN 0.871 nan 8.230 nan 0.000 0.429 130 T N 3.375 117.873 114.554 -0.092 0.000 2.896 130 T HA 0.715 5.065 4.350 0.001 0.000 0.297 130 T C -0.621 174.033 174.700 -0.078 0.000 1.108 130 T CA -0.141 61.898 62.100 -0.101 0.000 1.004 130 T CB 1.689 70.486 68.868 -0.119 0.000 1.159 130 T HN 0.632 nan 8.240 nan 0.000 0.499 131 S N 3.635 119.291 115.700 -0.074 0.000 2.537 131 S HA 0.712 5.182 4.470 0.001 0.000 0.301 131 S C -2.549 172.023 174.600 -0.048 0.000 1.092 131 S CA -1.055 57.123 58.200 -0.036 0.000 1.048 131 S CB 1.632 64.830 63.200 -0.003 0.000 1.053 131 S HN 0.705 nan 8.310 nan 0.000 0.501 132 P HA 0.378 nan 4.420 nan 0.000 0.279 132 P C -0.192 177.141 177.300 0.056 0.000 1.252 132 P CA -0.719 62.379 63.100 -0.004 0.000 0.811 132 P CB 0.385 32.124 31.700 0.066 0.000 1.035 133 I N -1.283 119.339 120.570 0.087 0.000 3.138 133 I HA 0.173 4.343 4.170 0.001 0.000 0.288 133 I C 1.393 177.634 176.117 0.207 0.000 1.148 133 I CA -0.540 60.878 61.300 0.197 0.000 1.315 133 I CB 0.261 38.478 38.000 0.360 0.000 1.426 133 I HN 0.230 nan 8.210 nan 0.000 0.615 134 K N 0.774 121.297 120.400 0.204 0.000 2.097 134 K HA 0.042 4.363 4.320 0.001 0.000 0.206 134 K C 0.833 177.542 176.600 0.182 0.000 1.049 134 K CA 1.212 57.609 56.287 0.182 0.000 0.933 134 K CB -0.063 32.515 32.500 0.129 0.000 0.717 134 K HN 0.542 nan 8.250 nan 0.000 0.442 135 M N 1.857 121.530 119.600 0.123 0.000 2.108 135 M HA 0.068 4.548 4.480 0.001 0.000 0.347 135 M C -0.375 175.904 176.300 -0.035 0.000 1.326 135 M CA -0.139 55.127 55.300 -0.058 0.000 1.126 135 M CB 0.141 32.737 32.600 -0.006 0.000 1.606 135 M HN 0.072 nan 8.290 nan 0.000 0.462 136 F N 2.381 122.359 119.950 0.046 0.000 2.664 136 F HA 0.300 4.827 4.527 0.001 0.000 0.303 136 F C 1.355 177.148 175.800 -0.013 0.000 1.092 136 F CA -0.452 57.571 58.000 0.038 0.000 1.305 136 F CB -0.433 38.586 39.000 0.032 0.000 1.054 136 F HN 0.417 nan 8.300 nan 0.000 0.565 137 K N 0.929 121.154 120.400 -0.292 0.000 2.057 137 K HA -0.128 4.192 4.320 0.001 0.000 0.207 137 K C 0.979 177.409 176.600 -0.283 0.000 1.049 137 K CA 2.155 58.200 56.287 -0.403 0.000 0.931 137 K CB -0.461 31.526 32.500 -0.854 0.000 0.714 137 K HN 0.444 nan 8.250 nan 0.000 0.440 138 Y N -1.998 118.443 120.300 0.237 0.000 2.581 138 Y HA 0.147 4.697 4.550 0.001 0.000 0.271 138 Y C 2.361 178.476 175.900 0.358 0.000 1.100 138 Y CA -0.178 58.119 58.100 0.327 0.000 1.281 138 Y CB -0.894 37.771 38.460 0.342 0.000 1.237 138 Y HN 0.207 nan 8.280 nan 0.000 0.514 139 C N 2.387 121.933 119.300 0.411 0.000 2.436 139 C HA -0.052 4.408 4.460 0.001 0.000 0.277 139 C C -0.202 174.861 174.990 0.122 0.000 1.241 139 C CA 1.293 60.421 59.018 0.183 0.000 1.721 139 C CB -1.238 26.489 27.740 -0.021 0.000 2.043 139 C HN 0.289 nan 8.230 nan 0.000 0.472 140 P HA -0.143 nan 4.420 nan 0.000 0.215 140 P C 1.485 179.009 177.300 0.374 0.000 1.157 140 P CA 1.708 64.961 63.100 0.254 0.000 0.868 140 P CB -0.488 31.362 31.700 0.250 0.000 0.788 141 Y N 1.525 121.981 120.300 0.261 0.000 2.114 141 Y HA -0.231 4.319 4.550 0.001 0.000 0.282 141 Y C 2.001 178.095 175.900 0.323 0.000 1.165 141 Y CA 1.729 59.979 58.100 0.250 0.000 1.148 141 Y CB -1.022 37.552 38.460 0.191 0.000 0.972 141 Y HN 0.017 nan 8.280 nan 0.000 0.504 142 E N -0.126 120.070 120.200 -0.007 0.000 2.152 142 E HA -0.159 4.191 4.350 0.001 0.000 0.192 142 E C 2.115 178.854 176.600 0.231 0.000 0.983 142 E CA 1.008 57.429 56.400 0.035 0.000 0.818 142 E CB -0.061 29.869 29.700 0.383 0.000 0.758 142 E HN 0.517 nan 8.360 nan 0.000 0.467 143 K N 0.070 120.579 120.400 0.182 0.000 2.057 143 K HA -0.145 4.175 4.320 0.001 0.000 0.206 143 K C 1.919 178.622 176.600 0.171 0.000 1.050 143 K CA 1.209 57.579 56.287 0.138 0.000 0.935 143 K CB -0.176 32.307 32.500 -0.029 0.000 0.715 143 K HN 0.127 nan 8.250 nan 0.000 0.439 144 Y N 0.826 121.192 120.300 0.111 0.000 2.128 144 Y HA -0.272 4.279 4.550 0.001 0.000 0.284 144 Y C 2.476 178.460 175.900 0.139 0.000 1.154 144 Y CA 1.495 59.668 58.100 0.121 0.000 1.149 144 Y CB -0.474 38.041 38.460 0.091 0.000 0.976 144 Y HN 0.109 nan 8.280 nan 0.000 0.505 145 A N -1.053 121.876 122.820 0.181 0.000 1.933 145 A HA -0.249 4.072 4.320 0.001 0.000 0.218 145 A C 2.014 179.846 177.584 0.414 0.000 1.175 145 A CA 1.534 53.680 52.037 0.180 0.000 0.628 145 A CB -1.345 17.562 19.000 -0.156 0.000 0.814 145 A HN 0.740 nan 8.150 nan 0.000 0.444 146 W N 0.359 121.824 121.300 0.274 0.000 2.379 146 W HA -0.152 4.509 4.660 0.001 0.000 0.307 146 W C 2.059 178.709 176.519 0.218 0.000 1.200 146 W CA 2.138 59.601 57.345 0.196 0.000 1.297 146 W CB -0.155 29.415 29.460 0.184 0.000 1.140 146 W HN 0.108 nan 8.180 nan 0.000 0.507 147 V N 0.627 120.882 119.914 0.568 0.000 2.343 147 V HA -0.340 3.780 4.120 0.001 0.000 0.247 147 V C 2.216 178.497 176.094 0.311 0.000 1.051 147 V CA 2.394 64.999 62.300 0.508 0.000 1.036 147 V CB -1.063 30.991 31.823 0.386 0.000 0.654 147 V HN 0.296 nan 8.190 nan 0.000 0.451 148 E N 0.493 120.827 120.200 0.224 0.000 2.085 148 E HA -0.322 4.028 4.350 0.001 0.000 0.194 148 E C 2.320 178.914 176.600 -0.010 0.000 0.994 148 E CA 1.906 58.387 56.400 0.135 0.000 0.801 148 E CB -0.122 29.662 29.700 0.140 0.000 0.743 148 E HN 0.607 nan 8.360 nan 0.000 0.453 149 K N -0.767 119.557 120.400 -0.127 0.000 2.026 149 K HA -0.191 4.129 4.320 0.001 0.000 0.208 149 K C 1.701 177.891 176.600 -0.683 0.000 1.048 149 K CA 1.682 57.708 56.287 -0.434 0.000 0.929 149 K CB -0.137 31.955 32.500 -0.680 0.000 0.713 149 K HN 0.182 nan 8.250 nan 0.000 0.439 150 Y N -1.623 118.371 120.300 -0.510 0.000 2.509 150 Y HA 0.126 4.677 4.550 0.001 0.000 0.270 150 Y C 1.095 176.463 175.900 -0.887 0.000 1.103 150 Y CA 0.355 57.971 58.100 -0.806 0.000 1.278 150 Y CB 0.505 38.221 38.460 -1.240 0.000 1.087 150 Y HN 0.006 nan 8.280 nan 0.000 0.542 151 F N -1.013 118.828 119.950 -0.181 0.000 2.746 151 F HA 0.511 5.038 4.527 0.001 0.000 0.313 151 F C 1.161 176.896 175.800 -0.107 0.000 1.095 151 F CA 0.271 58.120 58.000 -0.253 0.000 1.224 151 F CB 0.542 39.246 39.000 -0.494 0.000 1.060 151 F HN -0.081 nan 8.300 nan 0.000 0.584 152 G N 0.997 109.846 108.800 0.082 0.000 2.690 152 G HA2 -0.140 3.820 3.960 0.001 0.000 0.686 152 G HA3 -0.140 3.820 3.960 0.001 0.000 0.686 152 G C -2.268 172.720 174.900 0.145 0.000 1.277 152 G CA -0.845 44.303 45.100 0.080 0.000 0.799 152 G HN -0.057 nan 8.290 nan 0.000 0.613 153 P HA -0.012 nan 4.420 nan 0.000 0.218 153 P C 1.193 178.569 177.300 0.126 0.000 1.148 153 P CA 1.617 64.787 63.100 0.115 0.000 0.822 153 P CB 0.078 31.825 31.700 0.078 0.000 0.784 154 D N -1.980 118.492 120.400 0.121 0.000 2.310 154 D HA -0.085 4.556 4.640 0.001 0.000 0.212 154 D C 1.378 177.742 176.300 0.108 0.000 0.965 154 D CA 0.688 54.747 54.000 0.098 0.000 0.879 154 D CB -0.691 40.160 40.800 0.085 0.000 0.921 154 D HN 0.208 nan 8.370 nan 0.000 0.510 155 F N 0.500 120.463 119.950 0.021 0.000 2.710 155 F HA 0.113 4.640 4.527 0.001 0.000 0.298 155 F C 1.904 177.690 175.800 -0.023 0.000 1.137 155 F CA 0.129 58.113 58.000 -0.026 0.000 1.444 155 F CB 0.139 39.135 39.000 -0.006 0.000 1.111 155 F HN -0.126 nan 8.300 nan 0.000 0.580 156 L N 0.353 121.651 121.223 0.125 0.000 2.127 156 L HA -0.233 4.107 4.340 0.001 0.000 0.211 156 L C 2.399 179.302 176.870 0.054 0.000 1.089 156 L CA 1.693 56.612 54.840 0.130 0.000 0.757 156 L CB -0.795 41.395 42.059 0.218 0.000 0.899 156 L HN 0.273 nan 8.230 nan 0.000 0.434 157 E N -0.479 119.709 120.200 -0.021 0.000 2.472 157 E HA -0.203 4.148 4.350 0.001 0.000 0.200 157 E C 1.237 177.766 176.600 -0.119 0.000 1.046 157 E CA 0.523 56.901 56.400 -0.036 0.000 0.871 157 E CB -0.097 29.580 29.700 -0.040 0.000 0.806 157 E HN 0.530 nan 8.360 nan 0.000 0.533 158 Q N 0.592 120.195 119.800 -0.328 0.000 2.320 158 Q HA 0.264 4.604 4.340 0.001 0.000 0.201 158 Q C 0.465 176.381 176.000 -0.141 0.000 0.910 158 Q CA 0.133 55.645 55.803 -0.485 0.000 0.946 158 Q CB 0.387 28.443 28.738 -1.136 0.000 1.062 158 Q HN 0.414 nan 8.270 nan 0.000 0.503 159 I N 1.068 121.601 120.570 -0.062 0.000 2.395 159 I HA 0.148 4.318 4.170 0.001 0.000 0.289 159 I C -0.249 175.890 176.117 0.036 0.000 1.023 159 I CA -0.623 60.644 61.300 -0.057 0.000 1.350 159 I CB 1.394 39.245 38.000 -0.248 0.000 1.409 159 I HN -0.300 nan 8.210 nan 0.000 0.507 160 V N 7.695 127.621 119.914 0.020 0.000 2.376 160 V HA 0.331 4.451 4.120 0.001 0.000 0.287 160 V C -0.114 175.971 176.094 -0.016 0.000 1.015 160 V CA -0.521 61.786 62.300 0.011 0.000 0.834 160 V CB 1.710 33.521 31.823 -0.021 0.000 1.001 160 V HN 0.511 nan 8.190 nan 0.000 0.428 161 L N 4.505 125.736 121.223 0.012 0.000 2.265 161 L HA 0.730 5.070 4.340 0.001 0.000 0.289 161 L C -0.051 176.826 176.870 0.012 0.000 1.033 161 L CA 0.334 55.180 54.840 0.009 0.000 0.814 161 L CB 1.640 43.739 42.059 0.067 0.000 1.203 161 L HN 0.805 nan 8.230 nan 0.000 0.423 162 T N 2.930 117.482 114.554 -0.004 0.000 2.942 162 T HA 0.247 4.597 4.350 0.001 0.000 0.327 162 T C 0.392 175.094 174.700 0.003 0.000 1.360 162 T CA -0.561 61.539 62.100 0.001 0.000 1.055 162 T CB 1.808 70.674 68.868 -0.003 0.000 1.261 162 T HN 0.719 nan 8.240 nan 0.000 0.485 163 R N 1.161 121.671 120.500 0.016 0.000 2.275 163 R HA 0.154 4.494 4.340 0.001 0.000 0.199 163 R C -0.275 176.040 176.300 0.025 0.000 0.989 163 R CA 0.413 56.530 56.100 0.028 0.000 1.016 163 R CB 0.299 30.625 30.300 0.044 0.000 0.918 163 R HN 0.488 nan 8.270 nan 0.000 0.473 164 D N 0.175 120.588 120.400 0.021 0.000 2.462 164 D HA 0.110 4.751 4.640 0.001 0.000 0.245 164 D C -0.175 176.154 176.300 0.048 0.000 1.122 164 D CA -0.228 53.791 54.000 0.032 0.000 0.864 164 D CB 1.364 42.180 40.800 0.027 0.000 1.098 164 D HN -0.061 nan 8.370 nan 0.000 0.541 165 K N 0.951 121.394 120.400 0.071 0.000 2.418 165 K HA -0.022 4.299 4.320 0.001 0.000 0.195 165 K C 1.775 178.602 176.600 0.378 0.000 1.035 165 K CA 0.655 57.017 56.287 0.124 0.000 1.003 165 K CB 0.286 32.762 32.500 -0.041 0.000 0.793 165 K HN 0.438 nan 8.250 nan 0.000 0.494 166 T N -0.922 113.814 114.554 0.304 0.000 2.962 166 T HA -0.066 4.285 4.350 0.001 0.000 0.270 166 T C 1.907 176.622 174.700 0.025 0.000 1.088 166 T CA 0.982 63.183 62.100 0.169 0.000 1.127 166 T CB -0.403 68.467 68.868 0.004 0.000 0.883 166 T HN 0.090 nan 8.240 nan 0.000 0.493 167 V N -0.618 119.328 119.914 0.053 0.000 3.623 167 V HA 0.417 4.537 4.120 0.001 0.000 0.271 167 V C 0.609 176.714 176.094 0.019 0.000 1.248 167 V CA -0.580 61.723 62.300 0.006 0.000 1.156 167 V CB -0.795 31.026 31.823 -0.004 0.000 0.870 167 V HN 0.313 nan 8.190 nan 0.000 0.453 168 V N 2.662 122.632 119.914 0.093 0.000 2.407 168 V HA 0.527 4.648 4.120 0.001 0.000 0.278 168 V C 0.555 176.734 176.094 0.142 0.000 1.037 168 V CA 0.270 62.612 62.300 0.070 0.000 0.900 168 V CB 1.206 33.059 31.823 0.051 0.000 0.983 168 V HN 0.625 nan 8.190 nan 0.000 0.459 169 S N 3.907 119.628 115.700 0.034 0.000 2.525 169 S HA 0.912 5.383 4.470 0.001 0.000 0.278 169 S C -0.227 174.423 174.600 0.084 0.000 1.234 169 S CA 0.052 58.279 58.200 0.045 0.000 1.058 169 S CB 1.698 64.885 63.200 -0.021 0.000 0.983 169 S HN 1.558 nan 8.310 nan 0.000 0.495 170 A N 1.909 124.836 122.820 0.178 0.000 2.540 170 A HA 0.546 4.867 4.320 0.001 0.000 0.291 170 A C -0.106 177.600 177.584 0.202 0.000 1.083 170 A CA -0.676 51.465 52.037 0.174 0.000 0.650 170 A CB 0.102 19.212 19.000 0.183 0.000 1.292 170 A HN 0.691 nan 8.150 nan 0.000 0.435 171 D N -0.505 119.995 120.400 0.166 0.000 2.213 171 D HA 0.156 4.796 4.640 0.001 0.000 0.205 171 D C 0.086 176.508 176.300 0.204 0.000 0.961 171 D CA 1.382 55.478 54.000 0.161 0.000 0.853 171 D CB 0.281 41.155 40.800 0.123 0.000 0.967 171 D HN 0.355 nan 8.370 nan 0.000 0.496 172 L N 0.474 121.812 121.223 0.191 0.000 2.409 172 L HA 0.410 4.750 4.340 0.001 0.000 0.262 172 L C -1.415 175.478 176.870 0.038 0.000 0.992 172 L CA -0.954 53.978 54.840 0.153 0.000 0.817 172 L CB 3.060 45.196 42.059 0.128 0.000 1.350 172 L HN -0.176 nan 8.230 nan 0.000 0.411 173 L N 3.512 124.685 121.223 -0.083 0.000 2.404 173 L HA 0.594 4.934 4.340 0.001 0.000 0.272 173 L C -1.206 175.578 176.870 -0.142 0.000 0.980 173 L CA 0.011 54.640 54.840 -0.352 0.000 0.836 173 L CB 1.513 42.915 42.059 -1.096 0.000 1.238 173 L HN 0.383 nan 8.230 nan 0.000 0.408 174 I N 5.159 125.678 120.570 -0.085 0.000 2.307 174 I HA 0.453 4.624 4.170 0.001 0.000 0.289 174 I C -0.764 175.320 176.117 -0.054 0.000 1.021 174 I CA -0.150 61.149 61.300 -0.001 0.000 1.224 174 I CB 1.139 39.157 38.000 0.029 0.000 1.376 174 I HN 0.565 nan 8.210 nan 0.000 0.470 175 D N 5.517 125.933 120.400 0.026 0.000 2.886 175 D HA 0.037 4.678 4.640 0.001 0.000 0.216 175 D C -0.022 176.368 176.300 0.151 0.000 1.256 175 D CA -0.359 53.622 54.000 -0.032 0.000 0.844 175 D CB 2.208 42.832 40.800 -0.295 0.000 1.669 175 D HN 0.617 nan 8.370 nan 0.000 0.513 176 D N 2.205 122.680 120.400 0.125 0.000 2.363 176 D HA -0.083 4.557 4.640 0.001 0.000 0.220 176 D C 0.569 177.021 176.300 0.252 0.000 0.994 176 D CA -0.034 54.093 54.000 0.213 0.000 0.890 176 D CB 0.344 41.295 40.800 0.252 0.000 0.906 176 D HN 0.167 nan 8.370 nan 0.000 0.530 177 R N 1.152 121.681 120.500 0.048 0.000 2.267 177 R HA 0.181 4.521 4.340 0.001 0.000 0.319 177 R C -1.794 174.456 176.300 -0.083 0.000 1.067 177 R CA -1.305 54.615 56.100 -0.301 0.000 0.936 177 R CB 1.215 30.979 30.300 -0.893 0.000 1.006 177 R HN -0.172 nan 8.270 nan 0.000 0.452 178 P HA -0.079 nan 4.420 nan 0.000 0.217 178 P C -0.751 176.577 177.300 0.048 0.000 1.150 178 P CA 1.241 64.362 63.100 0.034 0.000 0.832 178 P CB 0.356 32.068 31.700 0.019 0.000 0.787 179 D N -0.016 120.343 120.400 -0.069 0.000 2.453 179 D HA 0.301 4.942 4.640 0.001 0.000 0.238 179 D C -0.196 176.052 176.300 -0.087 0.000 1.088 179 D CA -0.175 53.807 54.000 -0.029 0.000 0.854 179 D CB 1.296 42.079 40.800 -0.029 0.000 1.076 179 D HN 0.084 nan 8.370 nan 0.000 0.533 180 I N 2.281 122.838 120.570 -0.022 0.000 2.355 180 I HA 0.203 4.374 4.170 0.001 0.000 0.288 180 I C 0.544 176.703 176.117 0.071 0.000 0.999 180 I CA -0.271 61.000 61.300 -0.047 0.000 1.163 180 I CB 1.562 39.470 38.000 -0.153 0.000 1.316 180 I HN 0.219 nan 8.210 nan 0.000 0.454 181 T N 1.749 116.324 114.554 0.035 0.000 2.887 181 T HA 0.970 5.321 4.350 0.001 0.000 0.292 181 T C -0.180 174.543 174.700 0.039 0.000 1.087 181 T CA -0.702 61.423 62.100 0.041 0.000 1.009 181 T CB 2.574 71.456 68.868 0.024 0.000 1.203 181 T HN 0.806 nan 8.240 nan 0.000 0.518 182 G N -0.692 108.122 108.800 0.022 0.000 2.356 182 G HA2 0.557 4.517 3.960 0.001 0.000 0.281 182 G HA3 0.557 4.517 3.960 0.001 0.000 0.281 182 G C 0.583 175.481 174.900 -0.003 0.000 1.246 182 G CA 0.010 45.120 45.100 0.018 0.000 0.889 182 G HN 1.126 nan 8.290 nan 0.000 0.486 183 A N -0.888 121.929 122.820 -0.006 0.000 2.066 183 A HA 0.351 4.671 4.320 0.001 0.000 0.218 183 A C 1.060 178.622 177.584 -0.036 0.000 1.157 183 A CA 2.205 54.232 52.037 -0.017 0.000 0.670 183 A CB -0.225 18.766 19.000 -0.014 0.000 0.804 183 A HN 0.618 nan 8.150 nan 0.000 0.453 184 E N 0.523 120.690 120.200 -0.054 0.000 2.081 184 E HA 0.303 4.653 4.350 0.001 0.000 0.281 184 E C -1.788 174.746 176.600 -0.110 0.000 0.986 184 E CA -2.720 53.626 56.400 -0.090 0.000 0.796 184 E CB 1.143 30.767 29.700 -0.127 0.000 1.085 184 E HN 0.147 nan 8.360 nan 0.000 0.398 185 P HA -0.037 nan 4.420 nan 0.000 0.225 185 P C -0.151 177.075 177.300 -0.123 0.000 1.156 185 P CA 0.695 63.742 63.100 -0.088 0.000 0.787 185 P CB 0.211 31.874 31.700 -0.061 0.000 0.802 186 T N -2.622 111.839 114.554 -0.156 0.000 3.327 186 T HA 0.469 4.819 4.350 0.001 0.000 0.373 186 T C -2.898 171.628 174.700 -0.290 0.000 1.589 186 T CA -2.279 59.708 62.100 -0.188 0.000 1.497 186 T CB 0.557 69.348 68.868 -0.128 0.000 1.032 186 T HN -0.120 nan 8.240 nan 0.000 0.640 187 P HA 0.149 nan 4.420 nan 0.000 0.269 187 P C 1.168 178.097 177.300 -0.618 0.000 1.215 187 P CA -0.308 62.321 63.100 -0.784 0.000 0.780 187 P CB 0.742 31.422 31.700 -1.701 0.000 0.898 188 S N 0.290 115.672 115.700 -0.530 0.000 2.461 188 S HA -0.013 4.457 4.470 0.001 0.000 0.228 188 S C 0.672 175.207 174.600 -0.108 0.000 1.005 188 S CA -0.170 57.886 58.200 -0.240 0.000 0.942 188 S CB -0.680 62.448 63.200 -0.121 0.000 0.776 188 S HN 0.611 nan 8.310 nan 0.000 0.514 189 W N 1.864 123.162 121.300 -0.003 0.000 2.237 189 W HA 0.573 5.233 4.660 0.000 0.000 0.335 189 W C 0.079 176.615 176.519 0.029 0.000 1.230 189 W CA -0.999 56.354 57.345 0.013 0.000 1.253 189 W CB 0.267 29.731 29.460 0.007 0.000 1.129 189 W HN 0.124 nan 8.180 nan 0.000 0.590 190 E N 1.817 122.256 120.200 0.399 0.000 2.229 190 E HA -0.004 4.346 4.350 0.001 0.000 0.283 190 E C -0.768 176.073 176.600 0.403 0.000 1.030 190 E CA -0.428 56.174 56.400 0.336 0.000 0.836 190 E CB 0.553 30.364 29.700 0.186 0.000 1.068 190 E HN 0.530 nan 8.360 nan 0.000 0.401 191 H N 4.408 123.656 119.070 0.298 0.000 2.723 191 H HA 0.245 4.802 4.556 0.001 0.000 0.294 191 H C -1.013 174.330 175.328 0.024 0.000 1.079 191 H CA -0.878 55.221 56.048 0.085 0.000 1.411 191 H CB 0.724 30.550 29.762 0.108 0.000 1.439 191 H HN 0.206 nan 8.280 nan 0.000 0.474 192 V N 7.563 127.537 119.914 0.100 0.000 2.364 192 V HA 0.021 4.141 4.120 0.001 0.000 0.272 192 V C 0.082 176.089 176.094 -0.145 0.000 1.036 192 V CA -0.687 61.571 62.300 -0.071 0.000 0.880 192 V CB 0.988 32.815 31.823 0.005 0.000 0.991 192 V HN 0.577 nan 8.190 nan 0.000 0.460 193 L N 6.222 127.231 121.223 -0.356 0.000 2.361 193 L HA 0.369 4.710 4.340 0.001 0.000 0.278 193 L C -0.466 176.308 176.870 -0.161 0.000 1.113 193 L CA 0.377 55.050 54.840 -0.278 0.000 0.849 193 L CB 0.206 42.072 42.059 -0.323 0.000 1.155 193 L HN 0.545 nan 8.230 nan 0.000 0.452 194 F N 4.287 124.127 119.950 -0.184 0.000 2.420 194 F HA 0.319 4.847 4.527 0.001 0.000 0.352 194 F C 0.718 176.384 175.800 -0.223 0.000 1.108 194 F CA -0.194 57.661 58.000 -0.241 0.000 1.162 194 F CB 0.667 39.531 39.000 -0.226 0.000 1.118 194 F HN 0.546 nan 8.300 nan 0.000 0.510 195 T N 5.753 119.898 114.554 -0.681 0.000 2.916 195 T HA 0.540 4.890 4.350 0.001 0.000 0.303 195 T C -0.028 174.511 174.700 -0.269 0.000 1.025 195 T CA 0.136 61.974 62.100 -0.436 0.000 1.142 195 T CB 0.585 69.188 68.868 -0.442 0.000 0.947 195 T HN 0.759 nan 8.240 nan 0.000 0.544 196 A N 1.089 123.756 122.820 -0.256 0.000 2.569 196 A HA 0.552 4.873 4.320 0.001 0.000 0.290 196 A C 1.636 179.042 177.584 -0.297 0.000 1.136 196 A CA -0.582 51.301 52.037 -0.256 0.000 0.710 196 A CB 0.174 18.913 19.000 -0.435 0.000 1.303 196 A HN 1.052 nan 8.150 nan 0.000 0.413 197 C N -0.644 118.552 119.300 -0.173 0.000 2.401 197 C HA -0.186 4.274 4.460 0.001 0.000 0.276 197 C C 2.236 177.197 174.990 -0.048 0.000 1.233 197 C CA 2.048 61.026 59.018 -0.068 0.000 1.753 197 C CB -2.183 25.585 27.740 0.046 0.000 2.029 197 C HN 1.090 nan 8.230 nan 0.000 0.478 198 H N 2.618 121.721 119.070 0.054 0.000 2.546 198 H HA 0.062 4.619 4.556 0.001 0.000 0.277 198 H C 1.400 176.765 175.328 0.062 0.000 1.004 198 H CA 1.563 57.647 56.048 0.061 0.000 1.231 198 H CB -0.800 28.981 29.762 0.030 0.000 1.382 198 H HN 0.741 nan 8.280 nan 0.000 0.580 199 N N 0.361 118.981 118.700 -0.132 0.000 2.159 199 N HA -0.094 4.647 4.740 0.001 0.000 0.217 199 N C 1.363 176.822 175.510 -0.086 0.000 1.223 199 N CA 0.378 53.420 53.050 -0.013 0.000 0.896 199 N CB -0.220 38.263 38.487 -0.006 0.000 1.064 199 N HN 0.691 nan 8.380 nan 0.000 0.518 200 Q N -0.354 119.344 119.800 -0.170 0.000 2.291 200 Q HA -0.110 4.231 4.340 0.001 0.000 0.205 200 Q C 0.386 176.181 176.000 -0.340 0.000 0.970 200 Q CA 1.375 57.010 55.803 -0.281 0.000 0.876 200 Q CB -0.563 27.961 28.738 -0.356 0.000 0.935 200 Q HN 0.580 nan 8.270 nan 0.000 0.455 201 H N -0.237 118.826 119.070 -0.011 0.000 2.551 201 H HA 0.331 4.887 4.556 0.001 0.000 0.271 201 H C -0.180 175.148 175.328 0.000 0.000 0.984 201 H CA -0.429 55.619 56.048 -0.001 0.000 1.164 201 H CB 0.520 30.287 29.762 0.009 0.000 1.437 201 H HN 0.086 nan 8.280 nan 0.000 0.550 202 L N 2.011 123.276 121.223 0.069 0.000 2.410 202 L HA 0.063 4.404 4.340 0.001 0.000 0.273 202 L C 0.368 177.249 176.870 0.018 0.000 1.144 202 L CA 0.014 54.883 54.840 0.048 0.000 0.863 202 L CB 0.869 42.947 42.059 0.032 0.000 1.140 202 L HN 0.311 nan 8.230 nan 0.000 0.463 203 Q N 3.933 123.747 119.800 0.024 0.000 2.288 203 Q HA 0.414 4.755 4.340 0.001 0.000 0.258 203 Q C -1.052 174.947 176.000 -0.002 0.000 0.957 203 Q CA -0.475 55.334 55.803 0.009 0.000 0.919 203 Q CB 0.957 29.704 28.738 0.016 0.000 1.185 203 Q HN 0.539 nan 8.270 nan 0.000 0.408 204 L N 2.554 123.767 121.223 -0.017 0.000 2.375 204 L HA 0.339 4.680 4.340 0.001 0.000 0.268 204 L C 0.200 177.060 176.870 -0.016 0.000 1.058 204 L CA -1.083 53.741 54.840 -0.025 0.000 0.803 204 L CB 1.306 43.332 42.059 -0.055 0.000 1.212 204 L HN 0.537 nan 8.230 nan 0.000 0.451 205 Q N 1.763 121.556 119.800 -0.013 0.000 2.296 205 Q HA 0.246 4.587 4.340 0.001 0.000 0.262 205 Q C -2.211 173.784 176.000 -0.010 0.000 0.981 205 Q CA -1.654 54.145 55.803 -0.007 0.000 0.905 205 Q CB 0.955 29.692 28.738 -0.001 0.000 1.186 205 Q HN 0.236 nan 8.270 nan 0.000 0.399 206 P HA -0.025 nan 4.420 nan 0.000 0.265 206 P C -1.980 175.319 177.300 -0.002 0.000 1.187 206 P CA -0.550 62.547 63.100 -0.006 0.000 0.766 206 P CB 0.103 31.802 31.700 -0.003 0.000 0.820 207 P HA 0.205 nan 4.420 nan 0.000 0.254 207 P C -0.140 177.156 177.300 -0.008 0.000 1.620 207 P CA -0.154 62.945 63.100 -0.001 0.000 1.050 207 P CB 0.515 32.218 31.700 0.005 0.000 1.539 208 R N 1.680 122.168 120.500 -0.019 0.000 2.623 208 R HA 0.224 4.564 4.340 0.001 0.000 0.271 208 R C 1.074 177.337 176.300 -0.062 0.000 1.043 208 R CA 0.348 56.422 56.100 -0.044 0.000 1.083 208 R CB 0.505 30.767 30.300 -0.063 0.000 0.974 208 R HN 0.356 nan 8.270 nan 0.000 0.436 209 R N 1.502 121.952 120.500 -0.084 0.000 2.888 209 R HA 0.561 4.902 4.340 0.001 0.000 0.264 209 R C -0.719 175.482 176.300 -0.166 0.000 1.045 209 R CA -1.074 54.969 56.100 -0.094 0.000 0.962 209 R CB 1.669 31.941 30.300 -0.047 0.000 1.210 209 R HN 0.442 nan 8.270 nan 0.000 0.479 210 R N 0.245 120.621 120.500 -0.207 0.000 2.778 210 R HA 0.454 4.795 4.340 0.001 0.000 0.277 210 R C -1.239 174.846 176.300 -0.358 0.000 0.977 210 R CA -1.151 54.725 56.100 -0.373 0.000 0.950 210 R CB 1.798 31.698 30.300 -0.668 0.000 1.165 210 R HN 0.412 nan 8.270 nan 0.000 0.474 211 L N 2.039 123.025 121.223 -0.395 0.000 2.298 211 L HA 0.325 4.666 4.340 0.001 0.000 0.284 211 L C 0.168 176.651 176.870 -0.645 0.000 1.013 211 L CA -0.070 54.556 54.840 -0.355 0.000 0.824 211 L CB 1.086 43.007 42.059 -0.230 0.000 1.221 211 L HN 0.636 nan 8.230 nan 0.000 0.418 212 H N 1.414 120.243 119.070 -0.402 0.000 2.470 212 H HA 0.253 4.810 4.556 0.001 0.000 0.289 212 H C 0.443 175.403 175.328 -0.613 0.000 1.033 212 H CA 0.833 56.618 56.048 -0.438 0.000 1.331 212 H CB 0.244 29.858 29.762 -0.245 0.000 1.414 212 H HN 0.699 nan 8.280 nan 0.000 0.545 213 S N -2.899 112.498 115.700 -0.506 0.000 2.656 213 S HA -0.000 4.470 4.470 0.001 0.000 0.265 213 S C -0.620 173.908 174.600 -0.120 0.000 1.110 213 S CA -1.023 56.938 58.200 -0.400 0.000 0.821 213 S CB -0.422 62.726 63.200 -0.087 0.000 1.099 213 S HN 0.254 nan 8.310 nan 0.000 0.471 214 W N 0.639 122.112 121.300 0.287 0.000 2.595 214 W HA 0.258 4.919 4.660 0.001 0.000 0.257 214 W C 2.496 179.188 176.519 0.289 0.000 1.267 214 W CA 0.571 58.096 57.345 0.302 0.000 1.300 214 W CB -0.127 29.456 29.460 0.205 0.000 1.120 214 W HN 0.890 nan 8.180 nan 0.000 0.618 215 A N -0.348 122.684 122.820 0.353 0.000 2.066 215 A HA -0.102 4.218 4.320 0.001 0.000 0.218 215 A C 0.923 178.620 177.584 0.189 0.000 1.157 215 A CA 0.953 53.136 52.037 0.244 0.000 0.670 215 A CB -0.542 18.546 19.000 0.147 0.000 0.804 215 A HN 0.086 nan 8.150 nan 0.000 0.453 216 D N 0.084 120.584 120.400 0.167 0.000 2.371 216 D HA 0.119 4.759 4.640 0.001 0.000 0.242 216 D C -0.510 175.878 176.300 0.148 0.000 1.218 216 D CA -0.305 53.760 54.000 0.109 0.000 0.945 216 D CB 0.458 41.304 40.800 0.077 0.000 1.137 216 D HN 0.073 nan 8.370 nan 0.000 0.464 217 D N 1.975 122.409 120.400 0.057 0.000 2.517 217 D HA 0.018 4.658 4.640 0.001 0.000 0.220 217 D C 1.104 177.406 176.300 0.003 0.000 1.158 217 D CA -0.497 53.475 54.000 -0.046 0.000 0.992 217 D CB -0.306 40.456 40.800 -0.062 0.000 1.058 217 D HN 0.452 nan 8.370 nan 0.000 0.516 218 W N 2.971 124.343 121.300 0.120 0.000 2.402 218 W HA -0.071 4.589 4.660 0.001 0.000 0.286 218 W C 0.938 177.535 176.519 0.129 0.000 1.221 218 W CA 0.071 57.503 57.345 0.145 0.000 1.257 218 W CB -0.489 29.145 29.460 0.290 0.000 1.120 218 W HN 0.177 nan 8.180 nan 0.000 0.551 219 K N 1.117 121.204 120.400 -0.521 0.000 2.097 219 K HA -0.081 4.240 4.320 0.001 0.000 0.206 219 K C 2.592 179.131 176.600 -0.101 0.000 1.049 219 K CA 1.817 57.877 56.287 -0.378 0.000 0.933 219 K CB -0.450 31.670 32.500 -0.634 0.000 0.717 219 K HN 0.129 nan 8.250 nan 0.000 0.442 220 A N 1.445 124.210 122.820 -0.090 0.000 1.933 220 A HA -0.136 4.184 4.320 0.001 0.000 0.218 220 A C 2.083 179.687 177.584 0.033 0.000 1.175 220 A CA 1.198 53.221 52.037 -0.024 0.000 0.628 220 A CB -0.524 18.458 19.000 -0.030 0.000 0.814 220 A HN 0.165 nan 8.150 nan 0.000 0.444 221 I N -0.920 119.696 120.570 0.076 0.000 2.202 221 I HA -0.237 3.933 4.170 0.001 0.000 0.242 221 I C 2.264 178.454 176.117 0.122 0.000 1.091 221 I CA 0.938 62.300 61.300 0.103 0.000 1.368 221 I CB -0.375 37.704 38.000 0.131 0.000 1.058 221 I HN 0.223 nan 8.210 nan 0.000 0.410 222 L N 0.514 121.840 121.223 0.171 0.000 2.012 222 L HA -0.263 4.077 4.340 0.001 0.000 0.210 222 L C 2.095 179.032 176.870 0.112 0.000 1.073 222 L CA 1.879 56.822 54.840 0.172 0.000 0.748 222 L CB -0.914 41.294 42.059 0.247 0.000 0.891 222 L HN 0.210 nan 8.230 nan 0.000 0.431 223 D N -1.017 119.431 120.400 0.079 0.000 2.182 223 D HA -0.159 4.482 4.640 0.001 0.000 0.201 223 D C 2.354 178.682 176.300 0.047 0.000 0.986 223 D CA 1.476 55.507 54.000 0.051 0.000 0.847 223 D CB -0.195 40.618 40.800 0.021 0.000 0.942 223 D HN 0.437 nan 8.370 nan 0.000 0.467 224 S N -0.093 115.637 115.700 0.049 0.000 2.469 224 S HA -0.093 4.377 4.470 0.001 0.000 0.238 224 S C 1.465 176.094 174.600 0.050 0.000 0.998 224 S CA 0.677 58.903 58.200 0.043 0.000 0.957 224 S CB 0.029 63.254 63.200 0.041 0.000 0.764 224 S HN 0.062 nan 8.310 nan 0.000 0.514 225 K N 0.709 121.147 120.400 0.064 0.000 2.353 225 K HA 0.281 4.601 4.320 0.001 0.000 0.195 225 K C 0.432 177.070 176.600 0.062 0.000 1.031 225 K CA -0.042 56.285 56.287 0.067 0.000 1.079 225 K CB 0.255 32.807 32.500 0.086 0.000 0.857 225 K HN 0.452 nan 8.250 nan 0.000 0.535 226 R N 1.941 122.476 120.500 0.058 0.000 2.582 226 R HA 0.205 4.545 4.340 0.001 0.000 0.271 226 R C -1.784 174.541 176.300 0.041 0.000 1.078 226 R CA -1.311 54.821 56.100 0.053 0.000 1.127 226 R CB -0.473 29.858 30.300 0.052 0.000 1.038 226 R HN -0.057 nan 8.270 nan 0.000 0.500 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.118 63.100 0.029 0.000 0.800 227 P CB 0.000 31.717 31.700 0.028 0.000 0.726