REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bz2_1_O DATA FIRST_RESID 30 DATA SEQUENCE TLTYDDIVGT GLANKcPTLD DTARGAYPID SSQTYRIARL cLQPTTFLVK DATA SEQUENCE EEPKNKRQEA EFVPTKLVTR ETTSLDQIQG ELKVNSDGSL TFVEEDGIDF DATA SEQUENCE QPVTVQMAGG ERIPLLFTVK NLVASTQPNV TSITTSTDFK GEFNVPSYRT DATA SEQUENCE ANFLDPKGRG LASGYDSAIA LPQAKEEELA RANVKRFSLT KGQISLNVAK DATA SEQUENCE VDGRTGEIAG TFESEQLSDD DMGAHEPHEV KIQGVFYASI EPA 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.699 174.700 -0.002 0.000 1.109 30 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 30 T CB 0.000 68.871 68.868 0.004 0.000 0.612 31 L N 1.770 122.993 121.223 0.001 0.000 2.381 31 L HA 0.819 5.161 4.340 0.002 0.000 0.268 31 L C 1.031 177.914 176.870 0.020 0.000 0.997 31 L CA -0.841 54.001 54.840 0.002 0.000 0.818 31 L CB 1.590 43.643 42.059 -0.011 0.000 1.310 31 L HN 1.076 nan 8.230 nan 0.000 0.416 32 T N -2.183 112.388 114.554 0.028 0.000 2.754 32 T HA 0.137 4.489 4.350 0.002 0.000 0.286 32 T C 1.123 175.877 174.700 0.090 0.000 0.997 32 T CA 0.138 62.276 62.100 0.062 0.000 0.982 32 T CB 0.390 69.295 68.868 0.061 0.000 1.027 32 T HN 0.532 nan 8.240 nan 0.000 0.529 33 Y N 1.426 121.726 120.300 -0.001 0.000 2.081 33 Y HA -0.186 4.365 4.550 0.002 0.000 0.280 33 Y C 1.997 177.896 175.900 -0.001 0.000 1.163 33 Y CA 2.526 60.626 58.100 -0.000 0.000 1.135 33 Y CB -1.051 37.409 38.460 0.001 0.000 0.970 33 Y HN 0.811 nan 8.280 nan 0.000 0.498 34 D N -0.062 120.336 120.400 -0.005 0.000 2.228 34 D HA -0.191 4.451 4.640 0.002 0.000 0.203 34 D C 1.376 177.607 176.300 -0.116 0.000 0.988 34 D CA 1.681 55.620 54.000 -0.101 0.000 0.864 34 D CB -0.302 40.501 40.800 0.006 0.000 0.928 34 D HN 0.455 nan 8.370 nan 0.000 0.469 35 D N -0.701 119.658 120.400 -0.068 0.000 2.378 35 D HA 0.006 4.647 4.640 0.002 0.000 0.227 35 D C 1.166 177.415 176.300 -0.085 0.000 1.012 35 D CA 0.457 54.422 54.000 -0.059 0.000 0.905 35 D CB 0.483 41.266 40.800 -0.027 0.000 0.895 35 D HN 0.293 nan 8.370 nan 0.000 0.532 36 I N -0.774 119.708 120.570 -0.146 0.000 4.398 36 I HA -0.064 4.107 4.170 0.002 0.000 0.310 36 I C 0.334 176.325 176.117 -0.209 0.000 1.232 36 I CA 0.154 61.367 61.300 -0.145 0.000 1.312 36 I CB 0.275 38.211 38.000 -0.106 0.000 1.347 36 I HN -0.307 nan 8.210 nan 0.000 0.454 37 V N 3.122 122.802 119.914 -0.390 0.000 2.742 37 V HA 0.117 4.238 4.120 0.002 0.000 0.302 37 V C 1.661 177.634 176.094 -0.201 0.000 1.133 37 V CA 1.348 63.400 62.300 -0.414 0.000 1.284 37 V CB -1.183 30.298 31.823 -0.569 0.000 0.850 37 V HN 0.800 nan 8.190 nan 0.000 0.494 38 G N 3.695 112.414 108.800 -0.134 0.000 2.212 38 G HA2 -0.347 3.614 3.960 0.002 0.000 0.266 38 G HA3 -0.347 3.614 3.960 0.002 0.000 0.266 38 G C 0.918 175.782 174.900 -0.060 0.000 0.978 38 G CA 1.206 46.260 45.100 -0.077 0.000 0.632 38 G HN 1.324 nan 8.290 nan 0.000 0.537 39 T N -2.394 112.118 114.554 -0.070 0.000 3.043 39 T HA 0.401 4.752 4.350 0.002 0.000 0.263 39 T C 2.593 177.271 174.700 -0.037 0.000 1.094 39 T CA 1.877 63.946 62.100 -0.051 0.000 1.127 39 T CB 0.088 68.922 68.868 -0.056 0.000 0.905 39 T HN 2.257 nan 8.240 nan 0.000 0.490 40 G N 0.754 109.533 108.800 -0.036 0.000 2.195 40 G HA2 -0.246 3.716 3.960 0.002 0.000 0.246 40 G HA3 -0.246 3.716 3.960 0.002 0.000 0.246 40 G C 0.611 175.502 174.900 -0.015 0.000 0.984 40 G CA 0.303 45.392 45.100 -0.018 0.000 0.633 40 G HN 0.500 nan 8.290 nan 0.000 0.525 41 L N 1.337 122.544 121.223 -0.027 0.000 2.187 41 L HA 0.335 4.677 4.340 0.002 0.000 0.213 41 L C 2.978 179.840 176.870 -0.013 0.000 1.100 41 L CA 2.900 57.725 54.840 -0.025 0.000 0.765 41 L CB -0.738 41.299 42.059 -0.037 0.000 0.904 41 L HN 0.720 nan 8.230 nan 0.000 0.437 42 A N -1.040 121.775 122.820 -0.009 0.000 2.070 42 A HA -0.183 4.138 4.320 0.002 0.000 0.220 42 A C 1.789 179.390 177.584 0.029 0.000 1.159 42 A CA 1.408 53.454 52.037 0.016 0.000 0.656 42 A CB -0.682 18.333 19.000 0.026 0.000 0.800 42 A HN 0.529 nan 8.150 nan 0.000 0.453 43 N N 0.228 118.943 118.700 0.025 0.000 2.376 43 N HA 0.085 4.826 4.740 0.002 0.000 0.249 43 N C -0.961 174.573 175.510 0.041 0.000 1.140 43 N CA 0.076 53.151 53.050 0.040 0.000 0.870 43 N CB 0.049 38.561 38.487 0.042 0.000 1.124 43 N HN 0.061 nan 8.380 nan 0.000 0.505 44 K N 0.450 120.867 120.400 0.028 0.000 2.507 44 K HA 0.312 4.634 4.320 0.002 0.000 0.252 44 K C -0.726 175.884 176.600 0.016 0.000 0.943 44 K CA -0.604 55.694 56.287 0.019 0.000 0.808 44 K CB 1.205 33.701 32.500 -0.008 0.000 1.142 44 K HN 0.043 nan 8.250 nan 0.000 0.426 45 c N 3.514 122.138 118.600 0.040 0.000 2.657 45 c HA 0.141 4.713 4.570 0.002 0.000 0.420 45 c C -1.474 172.573 174.090 -0.071 0.000 1.323 45 c CA -0.708 55.650 56.329 0.049 0.000 1.894 45 c CB -0.658 41.929 42.510 0.128 0.000 2.681 45 c HN 0.564 nan 8.230 nan 0.000 0.613 46 P HA 0.165 nan 4.420 nan 0.000 0.271 46 P C -0.230 176.784 177.300 -0.476 0.000 1.233 46 P CA 0.412 63.241 63.100 -0.451 0.000 0.795 46 P CB 0.331 31.510 31.700 -0.868 0.000 0.936 47 T N -1.757 112.557 114.554 -0.399 0.000 2.906 47 T HA 0.704 5.056 4.350 0.002 0.000 0.295 47 T C -0.554 173.998 174.700 -0.246 0.000 1.061 47 T CA -0.943 60.992 62.100 -0.275 0.000 1.000 47 T CB 0.742 69.511 68.868 -0.165 0.000 1.103 47 T HN 0.094 nan 8.240 nan 0.000 0.486 48 L N 1.236 122.361 121.223 -0.164 0.000 2.334 48 L HA 0.592 4.934 4.340 0.002 0.000 0.272 48 L C 0.148 176.971 176.870 -0.078 0.000 1.020 48 L CA -1.092 53.685 54.840 -0.104 0.000 0.812 48 L CB 1.581 43.605 42.059 -0.059 0.000 1.264 48 L HN 0.771 nan 8.230 nan 0.000 0.439 49 D N -0.102 120.264 120.400 -0.057 0.000 2.377 49 D HA -0.007 4.634 4.640 0.002 0.000 0.245 49 D C 0.765 177.044 176.300 -0.035 0.000 1.196 49 D CA -0.162 53.810 54.000 -0.045 0.000 0.962 49 D CB 0.917 41.696 40.800 -0.036 0.000 1.127 49 D HN 0.450 nan 8.370 nan 0.000 0.471 50 D N 0.055 120.437 120.400 -0.030 0.000 2.221 50 D HA -0.162 4.479 4.640 0.002 0.000 0.204 50 D C 1.757 178.047 176.300 -0.016 0.000 0.982 50 D CA 1.578 55.564 54.000 -0.024 0.000 0.857 50 D CB -0.338 40.449 40.800 -0.021 0.000 0.934 50 D HN 0.619 nan 8.370 nan 0.000 0.475 51 T N 0.370 114.915 114.554 -0.014 0.000 2.542 51 T HA -0.104 4.247 4.350 0.002 0.000 0.257 51 T C 1.533 176.231 174.700 -0.004 0.000 1.111 51 T CA 0.961 63.057 62.100 -0.007 0.000 1.203 51 T CB -0.803 68.061 68.868 -0.006 0.000 0.866 51 T HN 0.125 nan 8.240 nan 0.000 0.399 52 A N 2.296 125.114 122.820 -0.003 0.000 2.705 52 A HA 0.376 4.697 4.320 0.002 0.000 0.295 52 A C 1.250 178.837 177.584 0.005 0.000 1.518 52 A CA 0.838 52.878 52.037 0.004 0.000 1.127 52 A CB -1.540 17.461 19.000 0.002 0.000 0.894 52 A HN 1.001 nan 8.150 nan 0.000 0.558 53 R N 1.546 122.052 120.500 0.010 0.000 2.668 53 R HA 0.509 4.850 4.340 0.002 0.000 0.435 53 R C 0.814 177.127 176.300 0.022 0.000 1.059 53 R CA 0.730 56.837 56.100 0.012 0.000 1.073 53 R CB -0.640 29.664 30.300 0.007 0.000 1.401 53 R HN 1.224 nan 8.270 nan 0.000 0.590 54 G N -0.071 108.747 108.800 0.030 0.000 2.935 54 G HA2 0.570 4.532 3.960 0.002 0.000 0.157 54 G HA3 0.570 4.532 3.960 0.002 0.000 0.157 54 G C 0.382 175.311 174.900 0.049 0.000 1.712 54 G CA 0.563 45.686 45.100 0.038 0.000 1.071 54 G HN 1.473 nan 8.290 nan 0.000 0.539 55 A N -2.481 120.379 122.820 0.066 0.000 2.565 55 A HA 0.522 4.843 4.320 0.002 0.000 0.298 55 A C -1.836 175.823 177.584 0.125 0.000 1.062 55 A CA -0.503 51.584 52.037 0.082 0.000 0.723 55 A CB 0.820 19.850 19.000 0.049 0.000 1.282 55 A HN 0.859 nan 8.150 nan 0.000 0.400 56 Y N 4.253 124.547 120.300 -0.010 0.000 2.361 56 Y HA 0.694 5.245 4.550 0.003 0.000 0.332 56 Y C -2.381 173.496 175.900 -0.039 0.000 1.101 56 Y CA -1.965 56.120 58.100 -0.025 0.000 1.137 56 Y CB 2.056 40.489 38.460 -0.045 0.000 1.207 56 Y HN 0.512 nan 8.280 nan 0.000 0.463 57 P HA 0.265 nan 4.420 nan 0.000 0.290 57 P C -1.225 175.844 177.300 -0.386 0.000 1.275 57 P CA -0.226 62.677 63.100 -0.327 0.000 0.841 57 P CB 1.968 33.507 31.700 -0.268 0.000 1.042 58 I N 2.984 123.468 120.570 -0.145 0.000 2.382 58 I HA 0.106 4.277 4.170 0.002 0.000 0.285 58 I C 1.279 177.468 176.117 0.121 0.000 1.007 58 I CA -0.306 60.966 61.300 -0.048 0.000 1.142 58 I CB 0.830 38.810 38.000 -0.034 0.000 1.289 58 I HN 0.380 nan 8.210 nan 0.000 0.453 59 D N 4.089 124.662 120.400 0.288 0.000 2.263 59 D HA -0.186 4.455 4.640 0.002 0.000 0.208 59 D C 1.683 178.061 176.300 0.129 0.000 0.971 59 D CA 1.685 55.784 54.000 0.165 0.000 0.867 59 D CB 0.515 41.384 40.800 0.116 0.000 0.929 59 D HN 0.716 nan 8.370 nan 0.000 0.492 60 S N -2.248 113.568 115.700 0.195 0.000 3.017 60 S HA -0.351 4.120 4.470 0.002 0.000 0.283 60 S C 1.206 175.850 174.600 0.074 0.000 1.304 60 S CA 1.732 60.007 58.200 0.126 0.000 1.224 60 S CB -2.717 60.530 63.200 0.078 0.000 1.480 60 S HN 0.554 nan 8.310 nan 0.000 0.698 61 S N -0.592 115.135 115.700 0.046 0.000 2.780 61 S HA 0.471 4.943 4.470 0.002 0.000 0.248 61 S C -0.132 174.444 174.600 -0.041 0.000 1.036 61 S CA 0.172 58.375 58.200 0.005 0.000 1.061 61 S CB 0.486 63.688 63.200 0.003 0.000 1.037 61 S HN 0.816 nan 8.310 nan 0.000 0.584 62 Q N 2.743 122.488 119.800 -0.090 0.000 2.303 62 Q HA 0.382 4.724 4.340 0.002 0.000 0.267 62 Q C -0.515 175.233 176.000 -0.419 0.000 1.011 62 Q CA -0.431 55.217 55.803 -0.259 0.000 0.740 62 Q CB 1.571 30.095 28.738 -0.357 0.000 1.250 62 Q HN 0.457 nan 8.270 nan 0.000 0.458 63 T N 1.117 115.525 114.554 -0.243 0.000 2.939 63 T HA 0.145 4.496 4.350 0.002 0.000 0.319 63 T C -0.467 174.068 174.700 -0.274 0.000 1.082 63 T CA 0.375 62.391 62.100 -0.141 0.000 1.133 63 T CB 0.268 69.107 68.868 -0.048 0.000 1.019 63 T HN 0.429 nan 8.240 nan 0.000 0.548 64 Y N 0.681 121.030 120.300 0.081 0.000 2.581 64 Y HA 0.678 5.229 4.550 0.002 0.000 0.345 64 Y C 0.489 176.441 175.900 0.087 0.000 1.036 64 Y CA -1.292 56.865 58.100 0.095 0.000 1.042 64 Y CB 2.285 40.824 38.460 0.131 0.000 1.289 64 Y HN 0.998 nan 8.280 nan 0.000 0.471 65 R N 0.616 121.268 120.500 0.253 0.000 2.817 65 R HA 0.766 5.108 4.340 0.002 0.000 0.268 65 R C -2.058 174.288 176.300 0.075 0.000 1.027 65 R CA -0.890 55.308 56.100 0.164 0.000 0.928 65 R CB 1.523 31.896 30.300 0.121 0.000 1.228 65 R HN 0.652 nan 8.270 nan 0.000 0.469 66 I N 2.192 122.774 120.570 0.019 0.000 2.330 66 I HA 0.250 4.422 4.170 0.002 0.000 0.286 66 I C 0.963 177.021 176.117 -0.098 0.000 1.025 66 I CA -0.592 60.612 61.300 -0.161 0.000 1.197 66 I CB 1.814 39.519 38.000 -0.491 0.000 1.358 66 I HN 0.968 nan 8.210 nan 0.000 0.467 67 A N 6.481 129.243 122.820 -0.097 0.000 2.067 67 A HA -0.008 4.313 4.320 0.002 0.000 0.219 67 A C 1.211 178.748 177.584 -0.080 0.000 1.158 67 A CA 0.989 52.992 52.037 -0.058 0.000 0.661 67 A CB 0.030 19.004 19.000 -0.043 0.000 0.801 67 A HN 0.755 nan 8.150 nan 0.000 0.452 68 R N -0.649 119.756 120.500 -0.160 0.000 2.983 68 R HA 0.348 4.690 4.340 0.002 0.000 0.290 68 R C -2.000 174.154 176.300 -0.244 0.000 1.327 68 R CA -0.571 55.439 56.100 -0.150 0.000 1.062 68 R CB 0.384 30.632 30.300 -0.088 0.000 1.307 68 R HN 0.205 nan 8.270 nan 0.000 0.389 69 L N 4.050 125.142 121.223 -0.218 0.000 2.379 69 L HA 0.724 5.066 4.340 0.002 0.000 0.269 69 L C -1.188 175.627 176.870 -0.092 0.000 1.084 69 L CA -0.387 54.309 54.840 -0.240 0.000 0.802 69 L CB 1.654 43.504 42.059 -0.348 0.000 1.175 69 L HN 0.757 nan 8.230 nan 0.000 0.448 70 c N 5.279 123.874 118.600 -0.007 0.000 2.811 70 c HA 0.729 5.301 4.570 0.002 0.000 0.352 70 c C -1.501 172.666 174.090 0.129 0.000 1.098 70 c CA -0.757 55.614 56.329 0.070 0.000 1.295 70 c CB 0.674 43.274 42.510 0.150 0.000 1.758 70 c HN 0.758 nan 8.230 nan 0.000 0.488 71 L N 4.911 126.180 121.223 0.078 0.000 2.381 71 L HA 0.647 4.989 4.340 0.002 0.000 0.274 71 L C -0.265 176.774 176.870 0.280 0.000 0.988 71 L CA 0.069 54.979 54.840 0.117 0.000 0.824 71 L CB 1.677 43.546 42.059 -0.316 0.000 1.263 71 L HN 0.727 nan 8.230 nan 0.000 0.410 72 Q N 4.263 124.326 119.800 0.440 0.000 2.341 72 Q HA 0.521 4.863 4.340 0.002 0.000 0.268 72 Q C -2.585 173.580 176.000 0.275 0.000 1.013 72 Q CA -1.779 54.202 55.803 0.297 0.000 0.798 72 Q CB 2.435 31.276 28.738 0.172 0.000 1.253 72 Q HN 0.284 nan 8.270 nan 0.000 0.457 73 P HA 0.177 nan 4.420 nan 0.000 0.275 73 P C -0.489 176.661 177.300 -0.249 0.000 1.228 73 P CA -0.069 62.895 63.100 -0.226 0.000 0.786 73 P CB 1.428 32.778 31.700 -0.584 0.000 0.927 74 T N -1.050 113.280 114.554 -0.374 0.000 3.028 74 T HA 0.155 4.507 4.350 0.002 0.000 0.250 74 T C 0.154 174.700 174.700 -0.256 0.000 0.979 74 T CA 0.681 62.632 62.100 -0.249 0.000 1.004 74 T CB 0.232 68.961 68.868 -0.233 0.000 1.120 74 T HN 0.378 nan 8.240 nan 0.000 0.482 75 T N 1.353 115.664 114.554 -0.404 0.000 2.916 75 T HA 0.658 5.009 4.350 0.002 0.000 0.305 75 T C -1.899 172.517 174.700 -0.473 0.000 1.119 75 T CA -0.489 61.437 62.100 -0.289 0.000 1.008 75 T CB 1.747 70.510 68.868 -0.174 0.000 1.129 75 T HN 0.005 nan 8.240 nan 0.000 0.480 76 F N 1.956 121.871 119.950 -0.057 0.000 2.496 76 F HA 0.589 5.118 4.527 0.003 0.000 0.341 76 F C -0.519 175.294 175.800 0.020 0.000 1.134 76 F CA -0.855 57.125 58.000 -0.032 0.000 0.968 76 F CB 1.137 40.112 39.000 -0.042 0.000 1.205 76 F HN 0.184 nan 8.300 nan 0.000 0.436 77 L N 4.165 125.522 121.223 0.224 0.000 2.329 77 L HA 0.732 5.074 4.340 0.002 0.000 0.279 77 L C -0.776 176.306 176.870 0.352 0.000 1.014 77 L CA -1.109 53.882 54.840 0.250 0.000 0.814 77 L CB 1.989 44.191 42.059 0.239 0.000 1.257 77 L HN 0.217 nan 8.230 nan 0.000 0.424 78 V N 2.906 122.965 119.914 0.243 0.000 2.350 78 V HA 0.214 4.336 4.120 0.002 0.000 0.285 78 V C 0.219 176.313 176.094 0.000 0.000 1.014 78 V CA -0.847 61.548 62.300 0.160 0.000 0.831 78 V CB 1.363 33.219 31.823 0.056 0.000 1.000 78 V HN 0.640 nan 8.190 nan 0.000 0.433 79 K N 3.547 123.776 120.400 -0.285 0.000 2.484 79 K HA 0.321 4.642 4.320 0.002 0.000 0.280 79 K C 0.370 176.824 176.600 -0.243 0.000 1.013 79 K CA 0.417 56.295 56.287 -0.682 0.000 1.029 79 K CB 0.444 32.237 32.500 -1.179 0.000 0.902 79 K HN 0.881 nan 8.250 nan 0.000 0.481 80 E N 3.929 124.020 120.200 -0.181 0.000 2.301 80 E HA 0.107 4.458 4.350 0.002 0.000 0.275 80 E C -0.679 175.872 176.600 -0.082 0.000 1.030 80 E CA -0.731 55.627 56.400 -0.070 0.000 0.852 80 E CB 0.330 30.003 29.700 -0.045 0.000 1.060 80 E HN 0.706 nan 8.360 nan 0.000 0.401 81 E N 2.224 122.393 120.200 -0.052 0.000 2.265 81 E HA 0.218 4.569 4.350 0.002 0.000 0.272 81 E C -1.816 174.755 176.600 -0.048 0.000 1.067 81 E CA -1.569 54.791 56.400 -0.067 0.000 0.900 81 E CB 0.675 30.330 29.700 -0.075 0.000 1.017 81 E HN 0.277 nan 8.360 nan 0.000 0.431 82 P HA -0.165 nan 4.420 nan 0.000 0.278 82 P C -0.199 177.085 177.300 -0.026 0.000 1.366 82 P CA 0.531 63.610 63.100 -0.035 0.000 0.750 82 P CB -0.162 31.518 31.700 -0.033 0.000 1.271 83 K N -0.825 119.559 120.400 -0.027 0.000 1.550 83 K HA -0.339 3.982 4.320 0.002 0.000 0.655 83 K C 0.999 177.586 176.600 -0.021 0.000 1.846 83 K CA 1.204 57.478 56.287 -0.022 0.000 1.076 83 K CB -1.319 31.171 32.500 -0.016 0.000 1.876 83 K HN -0.047 nan 8.250 nan 0.000 0.594 84 N N -0.091 118.599 118.700 -0.017 0.000 2.120 84 N HA -0.086 4.656 4.740 0.002 0.000 0.188 84 N C 0.233 175.735 175.510 -0.013 0.000 1.024 84 N CA 2.258 55.299 53.050 -0.015 0.000 0.852 84 N CB -0.152 38.328 38.487 -0.011 0.000 1.003 84 N HN 0.518 nan 8.380 nan 0.000 0.424 85 K N 1.308 121.701 120.400 -0.012 0.000 1.985 85 K HA 0.039 4.360 4.320 0.002 0.000 0.234 85 K C -0.087 176.506 176.600 -0.011 0.000 1.140 85 K CA -0.135 56.146 56.287 -0.010 0.000 1.141 85 K CB -0.967 31.528 32.500 -0.008 0.000 1.165 85 K HN 0.378 nan 8.250 nan 0.000 0.301 86 R N 1.759 122.252 120.500 -0.012 0.000 2.513 86 R HA -0.102 4.239 4.340 0.002 0.000 0.333 86 R C 0.578 176.873 176.300 -0.009 0.000 0.925 86 R CA 1.345 57.437 56.100 -0.012 0.000 1.072 86 R CB -0.154 30.140 30.300 -0.010 0.000 0.914 86 R HN 0.806 nan 8.270 nan 0.000 0.408 87 Q N 2.409 122.203 119.800 -0.010 0.000 2.093 87 Q HA 0.154 4.495 4.340 0.002 0.000 0.217 87 Q C -0.953 175.044 176.000 -0.004 0.000 0.785 87 Q CA -0.369 55.430 55.803 -0.006 0.000 1.038 87 Q CB 0.416 29.151 28.738 -0.006 0.000 1.190 87 Q HN 0.728 nan 8.270 nan 0.000 0.468 88 E N 0.299 120.494 120.200 -0.007 0.000 7.527 88 E HA -0.134 4.218 4.350 0.002 0.000 0.372 88 E C -1.835 174.757 176.600 -0.015 0.000 0.613 88 E CA 0.833 57.230 56.400 -0.005 0.000 1.157 88 E CB -0.914 28.791 29.700 0.008 0.000 0.937 88 E HN 0.534 nan 8.360 nan 0.000 0.262 89 A N 5.023 127.823 122.820 -0.034 0.000 2.325 89 A HA 0.767 5.089 4.320 0.002 0.000 0.333 89 A C 0.023 177.560 177.584 -0.079 0.000 1.155 89 A CA -0.327 51.670 52.037 -0.065 0.000 0.814 89 A CB 1.008 19.945 19.000 -0.105 0.000 1.206 89 A HN 0.524 nan 8.150 nan 0.000 0.482 90 E N 0.050 120.208 120.200 -0.071 0.000 2.281 90 E HA 0.523 4.874 4.350 0.002 0.000 0.257 90 E C -1.380 175.148 176.600 -0.120 0.000 0.971 90 E CA -0.528 55.864 56.400 -0.013 0.000 0.839 90 E CB 1.378 31.123 29.700 0.075 0.000 1.238 90 E HN 0.557 nan 8.360 nan 0.000 0.412 91 F N 0.621 120.589 119.950 0.030 0.000 2.384 91 F HA 0.292 4.820 4.527 0.002 0.000 0.338 91 F C 0.156 175.973 175.800 0.028 0.000 1.103 91 F CA -0.553 57.469 58.000 0.037 0.000 1.157 91 F CB 1.031 40.055 39.000 0.039 0.000 1.167 91 F HN 0.006 nan 8.300 nan 0.000 0.529 92 V N 3.266 123.276 119.914 0.161 0.000 2.823 92 V HA 0.449 4.571 4.120 0.002 0.000 0.312 92 V C -2.196 173.959 176.094 0.102 0.000 1.072 92 V CA -2.129 60.231 62.300 0.099 0.000 0.937 92 V CB 1.988 33.839 31.823 0.047 0.000 1.013 92 V HN 0.532 nan 8.190 nan 0.000 0.430 93 P HA 0.315 nan 4.420 nan 0.000 0.272 93 P C -0.618 176.716 177.300 0.057 0.000 1.240 93 P CA 0.147 63.287 63.100 0.067 0.000 0.791 93 P CB 1.012 32.738 31.700 0.043 0.000 0.978 94 T N -2.640 111.953 114.554 0.065 0.000 2.894 94 T HA 0.440 4.792 4.350 0.002 0.000 0.309 94 T C -0.641 174.082 174.700 0.039 0.000 1.208 94 T CA -1.053 61.070 62.100 0.038 0.000 1.016 94 T CB 1.430 70.313 68.868 0.025 0.000 1.192 94 T HN 0.217 nan 8.240 nan 0.000 0.491 95 K N 0.923 121.328 120.400 0.009 0.000 2.249 95 K HA 0.477 4.798 4.320 0.002 0.000 0.280 95 K C -0.547 176.047 176.600 -0.011 0.000 1.033 95 K CA -0.873 55.418 56.287 0.007 0.000 0.946 95 K CB 0.819 33.316 32.500 -0.005 0.000 1.005 95 K HN 0.529 nan 8.250 nan 0.000 0.469 96 L N 5.628 126.854 121.223 0.006 0.000 2.363 96 L HA 0.070 4.411 4.340 0.002 0.000 0.286 96 L C 0.558 177.409 176.870 -0.031 0.000 1.106 96 L CA 0.408 55.233 54.840 -0.025 0.000 0.859 96 L CB 0.840 42.919 42.059 0.034 0.000 1.223 96 L HN 0.577 nan 8.230 nan 0.000 0.446 97 V N 3.702 123.583 119.914 -0.055 0.000 2.719 97 V HA -0.082 4.040 4.120 0.002 0.000 0.252 97 V C 1.546 177.622 176.094 -0.030 0.000 1.065 97 V CA 1.716 63.992 62.300 -0.040 0.000 1.086 97 V CB -0.315 31.480 31.823 -0.047 0.000 0.700 97 V HN 1.017 nan 8.190 nan 0.000 0.467 98 T N -1.473 113.057 114.554 -0.040 0.000 3.018 98 T HA 0.370 4.721 4.350 0.002 0.000 0.338 98 T C 0.570 175.266 174.700 -0.008 0.000 1.208 98 T CA -0.342 61.746 62.100 -0.020 0.000 0.963 98 T CB 0.915 69.770 68.868 -0.021 0.000 1.697 98 T HN 0.301 nan 8.240 nan 0.000 0.560 99 R N -0.067 120.436 120.500 0.004 0.000 3.412 99 R HA 0.358 4.700 4.340 0.002 0.000 0.216 99 R C -0.267 176.051 176.300 0.030 0.000 1.677 99 R CA -0.829 55.280 56.100 0.014 0.000 0.931 99 R CB 0.367 30.674 30.300 0.012 0.000 2.019 99 R HN 0.618 nan 8.270 nan 0.000 0.537 100 E N 1.951 122.169 120.200 0.030 0.000 1.972 100 E HA 0.029 4.381 4.350 0.002 0.000 0.292 100 E C -0.109 176.517 176.600 0.044 0.000 1.193 100 E CA 0.130 56.555 56.400 0.042 0.000 1.228 100 E CB 0.120 29.838 29.700 0.030 0.000 1.167 100 E HN 0.536 nan 8.360 nan 0.000 0.479 101 T N -3.413 111.173 114.554 0.054 0.000 3.144 101 T HA -0.032 4.319 4.350 0.002 0.000 0.290 101 T C 1.629 176.375 174.700 0.078 0.000 0.966 101 T CA 0.148 62.275 62.100 0.046 0.000 0.907 101 T CB 0.197 69.079 68.868 0.023 0.000 1.152 101 T HN 0.278 nan 8.240 nan 0.000 0.532 102 T N 0.279 114.910 114.554 0.127 0.000 2.821 102 T HA 0.070 4.422 4.350 0.002 0.000 0.267 102 T C 1.210 176.074 174.700 0.273 0.000 1.046 102 T CA 0.568 62.801 62.100 0.223 0.000 1.139 102 T CB -0.719 68.313 68.868 0.273 0.000 0.871 102 T HN 0.317 nan 8.240 nan 0.000 0.454 103 S N 1.609 117.424 115.700 0.192 0.000 2.558 103 S HA 0.343 4.814 4.470 0.002 0.000 0.288 103 S C 0.039 174.724 174.600 0.143 0.000 1.318 103 S CA -0.399 57.918 58.200 0.195 0.000 1.056 103 S CB 0.049 63.328 63.200 0.131 0.000 0.853 103 S HN 0.365 nan 8.310 nan 0.000 0.505 104 L N 3.014 124.315 121.223 0.130 0.000 2.295 104 L HA 0.602 4.943 4.340 0.002 0.000 0.285 104 L C -0.102 176.778 176.870 0.017 0.000 1.035 104 L CA -0.508 54.336 54.840 0.006 0.000 0.806 104 L CB 1.413 43.400 42.059 -0.120 0.000 1.214 104 L HN 0.587 nan 8.230 nan 0.000 0.426 105 D N 0.761 121.166 120.400 0.009 0.000 2.579 105 D HA 0.280 4.922 4.640 0.002 0.000 0.257 105 D C -0.592 175.716 176.300 0.014 0.000 1.176 105 D CA -0.029 53.985 54.000 0.024 0.000 0.914 105 D CB 1.330 42.157 40.800 0.044 0.000 1.431 105 D HN 0.472 nan 8.370 nan 0.000 0.454 106 Q N -0.253 119.557 119.800 0.018 0.000 2.460 106 Q HA -0.159 4.182 4.340 0.002 0.000 0.248 106 Q C -0.049 175.958 176.000 0.013 0.000 0.847 106 Q CA 0.541 56.353 55.803 0.015 0.000 1.214 106 Q CB -1.536 27.215 28.738 0.022 0.000 1.523 106 Q HN 0.468 nan 8.270 nan 0.000 0.602 107 I N 1.689 122.260 120.570 0.001 0.000 2.813 107 I HA -0.009 4.162 4.170 0.002 0.000 0.287 107 I C 1.051 177.197 176.117 0.049 0.000 1.196 107 I CA 1.114 62.432 61.300 0.031 0.000 1.421 107 I CB 0.458 38.468 38.000 0.017 0.000 1.365 107 I HN 0.263 nan 8.210 nan 0.000 0.591 108 Q N 3.545 123.429 119.800 0.139 0.000 2.472 108 Q HA 0.784 5.125 4.340 0.002 0.000 0.281 108 Q C -0.882 175.276 176.000 0.262 0.000 0.997 108 Q CA -1.051 54.845 55.803 0.155 0.000 0.828 108 Q CB 2.411 31.192 28.738 0.072 0.000 1.443 108 Q HN 0.860 nan 8.270 nan 0.000 0.390 109 G N 0.553 109.548 108.800 0.324 0.000 2.315 109 G HA2 0.329 4.291 3.960 0.002 0.000 0.294 109 G HA3 0.329 4.291 3.960 0.002 0.000 0.294 109 G C -1.849 173.224 174.900 0.288 0.000 1.300 109 G CA -0.399 44.849 45.100 0.248 0.000 0.843 109 G HN 0.936 nan 8.290 nan 0.000 0.527 110 E N -1.008 119.295 120.200 0.172 0.000 2.301 110 E HA 0.555 4.907 4.350 0.002 0.000 0.275 110 E C -0.615 176.148 176.600 0.272 0.000 1.030 110 E CA -0.837 55.673 56.400 0.183 0.000 0.852 110 E CB 2.030 31.793 29.700 0.105 0.000 1.060 110 E HN 0.540 nan 8.360 nan 0.000 0.401 111 L N 3.683 125.072 121.223 0.277 0.000 2.843 111 L HA 0.201 4.542 4.340 0.002 0.000 0.234 111 L C -0.406 176.611 176.870 0.246 0.000 1.264 111 L CA -0.625 54.396 54.840 0.302 0.000 1.052 111 L CB -0.323 41.887 42.059 0.251 0.000 1.372 111 L HN 0.546 nan 8.230 nan 0.000 0.466 112 K N 0.508 121.021 120.400 0.189 0.000 2.524 112 K HA 0.216 4.537 4.320 0.002 0.000 0.279 112 K C -0.559 176.130 176.600 0.147 0.000 0.993 112 K CA -0.413 55.964 56.287 0.150 0.000 1.030 112 K CB 0.396 32.954 32.500 0.097 0.000 0.891 112 K HN 0.180 nan 8.250 nan 0.000 0.488 113 V N 3.168 123.169 119.914 0.145 0.000 2.546 113 V HA 0.097 4.219 4.120 0.002 0.000 0.284 113 V C 0.194 176.335 176.094 0.078 0.000 1.050 113 V CA -0.847 61.525 62.300 0.120 0.000 0.981 113 V CB 0.958 32.865 31.823 0.141 0.000 0.990 113 V HN 0.817 nan 8.190 nan 0.000 0.474 114 N N 2.000 120.734 118.700 0.057 0.000 2.477 114 N HA 0.211 4.952 4.740 0.002 0.000 0.284 114 N C 1.371 176.899 175.510 0.030 0.000 1.182 114 N CA 0.174 53.247 53.050 0.039 0.000 0.949 114 N CB 1.768 40.273 38.487 0.029 0.000 1.204 114 N HN 0.742 nan 8.380 nan 0.000 0.526 115 S N 0.532 116.246 115.700 0.023 0.000 2.372 115 S HA -0.262 4.210 4.470 0.002 0.000 0.227 115 S C 1.111 175.720 174.600 0.015 0.000 1.044 115 S CA 1.834 60.045 58.200 0.018 0.000 1.050 115 S CB -0.512 62.696 63.200 0.014 0.000 0.901 115 S HN 0.776 nan 8.310 nan 0.000 0.447 116 D N 1.359 121.766 120.400 0.011 0.000 2.371 116 D HA 0.153 4.794 4.640 0.002 0.000 0.234 116 D C 1.344 177.647 176.300 0.005 0.000 1.049 116 D CA 0.791 54.794 54.000 0.006 0.000 0.907 116 D CB -0.983 39.818 40.800 0.002 0.000 0.891 116 D HN 0.831 nan 8.370 nan 0.000 0.531 117 G N -0.074 108.732 108.800 0.011 0.000 2.136 117 G HA2 -0.272 3.689 3.960 0.002 0.000 0.242 117 G HA3 -0.272 3.689 3.960 0.002 0.000 0.242 117 G C 0.347 175.248 174.900 0.002 0.000 0.989 117 G CA 0.539 45.646 45.100 0.012 0.000 0.682 117 G HN 0.820 nan 8.290 nan 0.000 0.522 118 S N -0.886 114.812 115.700 -0.002 0.000 2.713 118 S HA 0.869 5.340 4.470 0.002 0.000 0.277 118 S C -0.044 174.552 174.600 -0.006 0.000 1.168 118 S CA -0.853 57.332 58.200 -0.025 0.000 0.994 118 S CB 2.165 65.347 63.200 -0.031 0.000 1.054 118 S HN 0.718 nan 8.310 nan 0.000 0.555 119 L N 1.014 122.216 121.223 -0.035 0.000 2.386 119 L HA 0.617 4.959 4.340 0.002 0.000 0.271 119 L C -0.591 176.322 176.870 0.073 0.000 0.993 119 L CA -0.646 54.214 54.840 0.032 0.000 0.819 119 L CB 2.515 44.596 42.059 0.035 0.000 1.294 119 L HN 1.011 nan 8.230 nan 0.000 0.414 120 T N -0.864 113.784 114.554 0.157 0.000 2.881 120 T HA 0.482 4.834 4.350 0.002 0.000 0.291 120 T C -0.755 174.112 174.700 0.278 0.000 0.990 120 T CA -0.531 61.688 62.100 0.198 0.000 0.976 120 T CB 1.462 70.391 68.868 0.102 0.000 0.970 120 T HN 0.240 nan 8.240 nan 0.000 0.438 121 F N 3.941 124.008 119.950 0.194 0.000 2.384 121 F HA 0.668 5.197 4.527 0.002 0.000 0.338 121 F C -0.960 174.867 175.800 0.046 0.000 1.103 121 F CA -1.432 56.625 58.000 0.095 0.000 1.157 121 F CB 1.013 40.011 39.000 -0.004 0.000 1.167 121 F HN 0.483 nan 8.300 nan 0.000 0.529 122 V N 6.189 125.667 119.914 -0.725 0.000 2.419 122 V HA 0.197 4.318 4.120 0.002 0.000 0.287 122 V C -0.220 175.314 176.094 -0.933 0.000 1.017 122 V CA -1.029 60.850 62.300 -0.703 0.000 0.844 122 V CB 1.083 32.755 31.823 -0.252 0.000 1.011 122 V HN 0.818 nan 8.190 nan 0.000 0.429 123 E N 3.469 123.028 120.200 -1.068 0.000 2.398 123 E HA 0.182 4.534 4.350 0.002 0.000 0.263 123 E C 0.141 176.615 176.600 -0.210 0.000 1.046 123 E CA 0.063 56.146 56.400 -0.527 0.000 0.908 123 E CB 1.257 30.781 29.700 -0.294 0.000 0.963 123 E HN 0.774 nan 8.360 nan 0.000 0.431 124 E N 2.363 122.520 120.200 -0.071 0.000 2.280 124 E HA 0.094 4.446 4.350 0.002 0.000 0.197 124 E C -0.362 176.228 176.600 -0.016 0.000 0.913 124 E CA 0.013 56.391 56.400 -0.037 0.000 0.995 124 E CB 0.555 30.252 29.700 -0.005 0.000 0.991 124 E HN 0.500 nan 8.360 nan 0.000 0.484 125 D N -1.592 118.814 120.400 0.011 0.000 2.639 125 D HA 0.539 5.180 4.640 0.002 0.000 0.271 125 D C -0.993 175.327 176.300 0.034 0.000 1.254 125 D CA 0.238 54.248 54.000 0.017 0.000 0.810 125 D CB 1.988 42.797 40.800 0.015 0.000 1.351 125 D HN 0.241 nan 8.370 nan 0.000 0.427 126 G N 0.061 108.885 108.800 0.039 0.000 2.359 126 G HA2 0.123 4.085 3.960 0.002 0.000 0.314 126 G HA3 0.123 4.085 3.960 0.002 0.000 0.314 126 G C -1.006 173.933 174.900 0.065 0.000 1.364 126 G CA -0.732 44.394 45.100 0.044 0.000 0.978 126 G HN 0.457 nan 8.290 nan 0.000 0.615 127 I N 2.208 122.808 120.570 0.050 0.000 2.532 127 I HA 0.086 4.257 4.170 0.002 0.000 0.302 127 I C 1.128 177.269 176.117 0.041 0.000 1.176 127 I CA 0.523 61.852 61.300 0.049 0.000 1.975 127 I CB -0.697 37.302 38.000 -0.002 0.000 1.536 127 I HN 0.606 nan 8.210 nan 0.000 0.919 128 D N 3.315 123.787 120.400 0.120 0.000 2.325 128 D HA 0.030 4.672 4.640 0.002 0.000 0.234 128 D C 0.024 176.389 176.300 0.109 0.000 1.122 128 D CA -0.089 53.944 54.000 0.055 0.000 0.850 128 D CB -0.224 40.589 40.800 0.023 0.000 0.921 128 D HN 0.301 nan 8.370 nan 0.000 0.513 129 F N -2.159 117.706 119.950 -0.142 0.000 2.708 129 F HA 0.610 5.138 4.527 0.003 0.000 0.309 129 F C -2.071 173.705 175.800 -0.039 0.000 1.120 129 F CA -1.086 56.830 58.000 -0.140 0.000 0.978 129 F CB 0.942 39.893 39.000 -0.081 0.000 1.283 129 F HN -0.263 nan 8.300 nan 0.000 0.439 130 Q N 3.388 123.043 119.800 -0.241 0.000 2.268 130 Q HA 0.362 4.703 4.340 0.002 0.000 0.266 130 Q C -3.029 173.003 176.000 0.053 0.000 1.006 130 Q CA -1.691 53.976 55.803 -0.227 0.000 0.824 130 Q CB 3.244 31.968 28.738 -0.023 0.000 1.306 130 Q HN 0.533 nan 8.270 nan 0.000 0.424 131 P HA 0.135 nan 4.420 nan 0.000 0.270 131 P C -0.409 176.978 177.300 0.145 0.000 1.242 131 P CA -0.023 63.187 63.100 0.184 0.000 0.768 131 P CB 0.784 32.539 31.700 0.092 0.000 0.820 132 V N 4.429 124.420 119.914 0.129 0.000 2.815 132 V HA 0.532 4.653 4.120 0.002 0.000 0.314 132 V C 0.386 176.399 176.094 -0.136 0.000 1.064 132 V CA -0.218 62.046 62.300 -0.061 0.000 0.952 132 V CB 2.318 33.986 31.823 -0.259 0.000 1.020 132 V HN 0.493 nan 8.190 nan 0.000 0.439 133 T N 2.959 117.399 114.554 -0.190 0.000 2.937 133 T HA 0.590 4.941 4.350 0.002 0.000 0.297 133 T C -0.737 173.833 174.700 -0.216 0.000 0.991 133 T CA -0.438 61.553 62.100 -0.181 0.000 0.990 133 T CB 1.479 70.291 68.868 -0.094 0.000 0.991 133 T HN 0.759 nan 8.240 nan 0.000 0.440 134 V N 1.581 121.358 119.914 -0.229 0.000 2.769 134 V HA 0.694 4.816 4.120 0.002 0.000 0.312 134 V C -0.573 175.444 176.094 -0.129 0.000 1.061 134 V CA -1.002 61.188 62.300 -0.183 0.000 0.931 134 V CB 1.962 33.661 31.823 -0.207 0.000 1.010 134 V HN 0.791 nan 8.190 nan 0.000 0.433 135 Q N 2.709 122.456 119.800 -0.088 0.000 2.180 135 Q HA 0.698 5.040 4.340 0.002 0.000 0.241 135 Q C -0.809 175.152 176.000 -0.064 0.000 0.970 135 Q CA -0.774 54.983 55.803 -0.077 0.000 0.919 135 Q CB 2.271 30.976 28.738 -0.055 0.000 1.222 135 Q HN 0.804 nan 8.270 nan 0.000 0.482 136 M N -0.761 118.801 119.600 -0.064 0.000 2.788 136 M HA 0.393 4.874 4.480 0.002 0.000 0.291 136 M C 0.828 177.108 176.300 -0.034 0.000 1.213 136 M CA -0.546 54.724 55.300 -0.050 0.000 0.768 136 M CB 1.074 33.632 32.600 -0.070 0.000 1.766 136 M HN 0.803 nan 8.290 nan 0.000 0.460 137 A N 0.553 123.359 122.820 -0.024 0.000 1.870 137 A HA -0.151 4.171 4.320 0.002 0.000 0.219 137 A C 1.892 179.464 177.584 -0.020 0.000 1.224 137 A CA 2.827 54.854 52.037 -0.017 0.000 0.650 137 A CB -1.913 17.080 19.000 -0.012 0.000 0.836 137 A HN 1.064 nan 8.150 nan 0.000 0.454 138 G N -2.278 106.507 108.800 -0.024 0.000 2.440 138 G HA2 0.191 4.152 3.960 0.002 0.000 0.218 138 G HA3 0.191 4.152 3.960 0.002 0.000 0.218 138 G C 1.305 176.189 174.900 -0.027 0.000 1.154 138 G CA 1.609 46.695 45.100 -0.024 0.000 0.767 138 G HN 1.904 nan 8.290 nan 0.000 0.552 139 G N -1.041 107.738 108.800 -0.036 0.000 2.370 139 G HA2 -0.154 3.807 3.960 0.002 0.000 0.174 139 G HA3 -0.154 3.807 3.960 0.002 0.000 0.174 139 G C 0.009 174.879 174.900 -0.050 0.000 1.002 139 G CA 0.332 45.410 45.100 -0.036 0.000 0.730 139 G HN 0.623 nan 8.290 nan 0.000 0.497 140 E N 0.999 121.160 120.200 -0.065 0.000 2.366 140 E HA 0.401 4.752 4.350 0.002 0.000 0.266 140 E C 0.191 176.722 176.600 -0.114 0.000 1.015 140 E CA -0.315 56.030 56.400 -0.091 0.000 0.906 140 E CB 0.339 29.972 29.700 -0.112 0.000 0.979 140 E HN 0.215 nan 8.360 nan 0.000 0.443 141 R N 3.942 124.376 120.500 -0.110 0.000 2.265 141 R HA 0.290 4.631 4.340 0.002 0.000 0.314 141 R C -0.463 175.736 176.300 -0.169 0.000 1.053 141 R CA -0.261 55.767 56.100 -0.119 0.000 0.931 141 R CB 0.728 30.977 30.300 -0.085 0.000 1.024 141 R HN 0.477 nan 8.270 nan 0.000 0.457 142 I N 6.171 126.622 120.570 -0.198 0.000 2.412 142 I HA 0.254 4.425 4.170 0.002 0.000 0.279 142 I C -2.204 173.782 176.117 -0.218 0.000 1.063 142 I CA -2.712 58.443 61.300 -0.242 0.000 1.193 142 I CB 1.167 38.995 38.000 -0.287 0.000 1.370 142 I HN 0.373 nan 8.210 nan 0.000 0.479 143 P HA 0.448 nan 4.420 nan 0.000 0.285 143 P C -0.950 176.127 177.300 -0.371 0.000 1.259 143 P CA -0.337 62.552 63.100 -0.351 0.000 0.794 143 P CB 1.765 33.142 31.700 -0.538 0.000 0.940 144 L N 0.785 121.880 121.223 -0.213 0.000 2.415 144 L HA 0.649 4.990 4.340 0.002 0.000 0.256 144 L C -1.055 175.939 176.870 0.207 0.000 1.010 144 L CA -1.469 53.357 54.840 -0.023 0.000 0.826 144 L CB 2.028 44.131 42.059 0.073 0.000 1.405 144 L HN 0.099 nan 8.230 nan 0.000 0.410 145 L N 2.523 123.942 121.223 0.326 0.000 2.494 145 L HA 0.401 4.742 4.340 0.002 0.000 0.251 145 L C -0.492 176.601 176.870 0.372 0.000 1.119 145 L CA -0.400 54.682 54.840 0.403 0.000 1.026 145 L CB 0.276 42.562 42.059 0.379 0.000 1.370 145 L HN 0.575 nan 8.230 nan 0.000 0.426 146 F N 3.474 123.561 119.950 0.230 0.000 2.546 146 F HA 0.329 4.858 4.527 0.002 0.000 0.388 146 F C 0.385 176.292 175.800 0.178 0.000 1.051 146 F CA 0.686 58.824 58.000 0.230 0.000 1.130 146 F CB 0.051 39.220 39.000 0.282 0.000 1.044 146 F HN 0.478 nan 8.300 nan 0.000 0.553 147 T N 4.190 118.543 114.554 -0.334 0.000 2.731 147 T HA 0.596 4.947 4.350 0.002 0.000 0.300 147 T C -0.570 173.693 174.700 -0.729 0.000 1.283 147 T CA -0.010 61.833 62.100 -0.429 0.000 1.005 147 T CB 1.140 70.017 68.868 0.015 0.000 1.420 147 T HN 0.925 nan 8.240 nan 0.000 0.503 148 V N -0.402 119.147 119.914 -0.609 0.000 3.293 148 V HA 0.540 4.661 4.120 0.002 0.000 0.381 148 V C -0.028 175.932 176.094 -0.224 0.000 1.465 148 V CA -0.714 61.093 62.300 -0.822 0.000 1.331 148 V CB -0.402 30.974 31.823 -0.745 0.000 1.160 148 V HN 0.713 nan 8.190 nan 0.000 0.565 149 K N 2.816 123.194 120.400 -0.038 0.000 2.484 149 K HA 0.192 4.513 4.320 0.002 0.000 0.280 149 K C 0.317 176.948 176.600 0.052 0.000 1.013 149 K CA 0.840 57.130 56.287 0.005 0.000 1.029 149 K CB -0.009 32.489 32.500 -0.002 0.000 0.902 149 K HN 0.596 nan 8.250 nan 0.000 0.481 150 N N 0.996 119.688 118.700 -0.013 0.000 2.783 150 N HA -0.204 4.537 4.740 0.002 0.000 0.247 150 N C -0.616 174.883 175.510 -0.018 0.000 1.089 150 N CA 0.376 53.408 53.050 -0.030 0.000 0.690 150 N CB -1.355 37.128 38.487 -0.006 0.000 0.991 150 N HN 0.352 nan 8.380 nan 0.000 0.552 151 L N 0.188 121.374 121.223 -0.062 0.000 2.483 151 L HA 0.242 4.584 4.340 0.002 0.000 0.275 151 L C 0.375 177.165 176.870 -0.133 0.000 1.220 151 L CA 0.265 55.080 54.840 -0.042 0.000 0.833 151 L CB 1.012 43.029 42.059 -0.071 0.000 1.102 151 L HN 0.080 nan 8.230 nan 0.000 0.490 152 V N 5.151 125.047 119.914 -0.029 0.000 2.670 152 V HA 0.507 4.628 4.120 0.002 0.000 0.258 152 V C 0.070 176.204 176.094 0.066 0.000 0.906 152 V CA -0.272 62.008 62.300 -0.034 0.000 0.887 152 V CB 0.481 32.294 31.823 -0.017 0.000 1.059 152 V HN 0.987 nan 8.190 nan 0.000 0.484 153 A N 1.893 124.796 122.820 0.137 0.000 2.316 153 A HA 0.924 5.246 4.320 0.002 0.000 0.284 153 A C 0.282 178.055 177.584 0.314 0.000 1.115 153 A CA -0.109 52.090 52.037 0.270 0.000 0.812 153 A CB 1.032 20.253 19.000 0.368 0.000 1.064 153 A HN 0.625 nan 8.150 nan 0.000 0.489 154 S N -0.841 114.998 115.700 0.232 0.000 2.661 154 S HA 0.830 5.302 4.470 0.002 0.000 0.285 154 S C 0.058 174.574 174.600 -0.140 0.000 1.138 154 S CA -0.103 58.141 58.200 0.074 0.000 0.855 154 S CB 1.942 65.165 63.200 0.038 0.000 1.136 154 S HN 1.149 nan 8.310 nan 0.000 0.484 155 T N -0.998 113.400 114.554 -0.259 0.000 2.676 155 T HA 0.550 4.902 4.350 0.002 0.000 0.269 155 T C -0.923 173.672 174.700 -0.174 0.000 0.952 155 T CA -0.967 60.917 62.100 -0.360 0.000 1.040 155 T CB 0.368 68.891 68.868 -0.576 0.000 1.352 155 T HN 0.372 nan 8.240 nan 0.000 0.554 156 Q N 1.248 120.956 119.800 -0.154 0.000 2.394 156 Q HA 0.348 4.689 4.340 0.002 0.000 0.248 156 Q C -2.354 173.605 176.000 -0.068 0.000 0.992 156 Q CA -1.586 54.166 55.803 -0.085 0.000 0.888 156 Q CB 0.190 28.887 28.738 -0.068 0.000 1.257 156 Q HN 0.422 nan 8.270 nan 0.000 0.462 157 P HA -0.052 nan 4.420 nan 0.000 0.274 157 P C -0.340 176.945 177.300 -0.025 0.000 1.237 157 P CA -0.184 62.900 63.100 -0.028 0.000 0.793 157 P CB 0.452 32.142 31.700 -0.017 0.000 0.977 158 N N 0.962 119.653 118.700 -0.016 0.000 2.438 158 N HA -0.172 4.569 4.740 0.002 0.000 0.295 158 N C -1.466 174.032 175.510 -0.019 0.000 1.416 158 N CA 0.649 53.692 53.050 -0.012 0.000 0.646 158 N CB -0.643 37.839 38.487 -0.008 0.000 0.955 158 N HN 0.265 nan 8.380 nan 0.000 0.502 159 V N 4.622 124.525 119.914 -0.018 0.000 2.791 159 V HA 0.209 4.330 4.120 0.002 0.000 0.258 159 V C 1.605 177.693 176.094 -0.010 0.000 0.875 159 V CA 0.503 62.789 62.300 -0.024 0.000 0.922 159 V CB 0.418 32.209 31.823 -0.054 0.000 1.034 159 V HN 0.782 nan 8.190 nan 0.000 0.492 160 T N 0.839 115.391 114.554 -0.004 0.000 2.720 160 T HA -0.024 4.328 4.350 0.002 0.000 0.268 160 T C 0.802 175.496 174.700 -0.010 0.000 1.037 160 T CA 1.403 63.502 62.100 -0.002 0.000 1.144 160 T CB -0.272 68.594 68.868 -0.002 0.000 0.864 160 T HN 1.224 nan 8.240 nan 0.000 0.444 161 S N 0.200 115.898 115.700 -0.003 0.000 2.547 161 S HA 0.643 5.114 4.470 0.002 0.000 0.281 161 S C -0.663 173.960 174.600 0.039 0.000 1.118 161 S CA -1.167 57.038 58.200 0.009 0.000 0.947 161 S CB 1.356 64.555 63.200 -0.001 0.000 1.053 161 S HN 0.344 nan 8.310 nan 0.000 0.482 162 I N 3.953 124.576 120.570 0.088 0.000 2.389 162 I HA 0.156 4.328 4.170 0.002 0.000 0.295 162 I C 1.269 177.439 176.117 0.087 0.000 1.117 162 I CA -0.050 61.307 61.300 0.094 0.000 1.317 162 I CB 0.068 38.147 38.000 0.132 0.000 1.431 162 I HN 0.888 nan 8.210 nan 0.000 0.521 163 T N 1.680 116.270 114.554 0.060 0.000 2.849 163 T HA 0.319 4.670 4.350 0.002 0.000 0.276 163 T C 0.563 175.299 174.700 0.059 0.000 0.971 163 T CA -0.790 61.341 62.100 0.051 0.000 0.949 163 T CB 1.167 70.055 68.868 0.033 0.000 1.093 163 T HN 0.563 nan 8.240 nan 0.000 0.545 164 T N 0.112 114.695 114.554 0.048 0.000 2.940 164 T HA 0.315 4.667 4.350 0.002 0.000 0.309 164 T C 0.252 174.986 174.700 0.057 0.000 1.056 164 T CA -0.299 61.832 62.100 0.050 0.000 1.137 164 T CB -0.369 68.519 68.868 0.033 0.000 0.976 164 T HN 1.092 nan 8.240 nan 0.000 0.547 165 S N 1.846 117.593 115.700 0.078 0.000 3.310 165 S HA -0.116 4.355 4.470 0.002 0.000 0.431 165 S C 0.316 174.957 174.600 0.067 0.000 0.807 165 S CA 0.401 58.652 58.200 0.085 0.000 1.358 165 S CB -1.324 61.912 63.200 0.059 0.000 1.027 165 S HN 1.020 nan 8.310 nan 0.000 0.666 166 T N 2.875 117.482 114.554 0.089 0.000 3.542 166 T HA 0.166 4.518 4.350 0.002 0.000 0.276 166 T C -0.151 174.548 174.700 -0.001 0.000 1.412 166 T CA -0.673 61.440 62.100 0.022 0.000 1.664 166 T CB 0.114 68.994 68.868 0.020 0.000 0.863 166 T HN 0.767 nan 8.240 nan 0.000 0.661 167 D N 1.479 121.893 120.400 0.023 0.000 2.877 167 D HA -0.153 4.488 4.640 0.002 0.000 0.220 167 D C -0.734 175.534 176.300 -0.053 0.000 1.089 167 D CA 0.571 54.598 54.000 0.045 0.000 0.811 167 D CB 0.395 41.213 40.800 0.029 0.000 1.162 167 D HN 0.242 nan 8.370 nan 0.000 0.513 168 F N 1.625 121.581 119.950 0.009 0.000 2.458 168 F HA 0.446 4.975 4.527 0.003 0.000 0.336 168 F C 0.800 176.602 175.800 0.005 0.000 1.114 168 F CA -0.652 57.345 58.000 -0.005 0.000 0.987 168 F CB 1.943 40.907 39.000 -0.061 0.000 1.130 168 F HN 0.137 nan 8.300 nan 0.000 0.458 169 K N 1.981 122.499 120.400 0.195 0.000 2.502 169 K HA 0.848 5.169 4.320 0.002 0.000 0.257 169 K C -0.671 176.013 176.600 0.140 0.000 0.938 169 K CA -1.128 55.244 56.287 0.142 0.000 0.819 169 K CB 2.767 35.319 32.500 0.088 0.000 1.333 169 K HN 0.821 nan 8.250 nan 0.000 0.434 170 G N 1.143 110.026 108.800 0.139 0.000 2.349 170 G HA2 0.242 4.203 3.960 0.002 0.000 0.294 170 G HA3 0.242 4.203 3.960 0.002 0.000 0.294 170 G C -1.694 173.296 174.900 0.150 0.000 1.380 170 G CA -0.748 44.428 45.100 0.126 0.000 0.811 170 G HN 0.481 nan 8.290 nan 0.000 0.519 171 E N -1.086 119.178 120.200 0.107 0.000 2.264 171 E HA 0.788 5.139 4.350 0.002 0.000 0.260 171 E C -0.929 175.766 176.600 0.158 0.000 0.961 171 E CA -0.723 55.705 56.400 0.046 0.000 0.834 171 E CB 2.161 31.825 29.700 -0.060 0.000 1.230 171 E HN 0.556 nan 8.360 nan 0.000 0.412 172 F N -1.753 118.191 119.950 -0.011 0.000 2.789 172 F HA 0.497 5.026 4.527 0.002 0.000 0.319 172 F C -1.146 174.645 175.800 -0.015 0.000 1.168 172 F CA -1.258 56.724 58.000 -0.029 0.000 0.934 172 F CB 0.923 39.898 39.000 -0.043 0.000 1.375 172 F HN 0.207 nan 8.300 nan 0.000 0.480 173 N N -0.311 118.485 118.700 0.160 0.000 2.399 173 N HA 0.647 5.388 4.740 0.002 0.000 0.295 173 N C -1.773 173.825 175.510 0.148 0.000 1.048 173 N CA -0.954 52.127 53.050 0.053 0.000 0.886 173 N CB 2.513 41.023 38.487 0.038 0.000 1.185 173 N HN 0.449 nan 8.380 nan 0.000 0.487 174 V N 3.739 123.697 119.914 0.072 0.000 2.275 174 V HA 0.335 4.457 4.120 0.002 0.000 0.272 174 V C -1.941 174.198 176.094 0.076 0.000 1.028 174 V CA -1.474 60.897 62.300 0.118 0.000 0.810 174 V CB 0.526 32.414 31.823 0.110 0.000 1.043 174 V HN 0.613 nan 8.190 nan 0.000 0.453 175 P HA 0.134 nan 4.420 nan 0.000 0.274 175 P C 0.228 177.507 177.300 -0.035 0.000 1.246 175 P CA -0.023 63.125 63.100 0.080 0.000 0.795 175 P CB 0.965 32.717 31.700 0.087 0.000 1.006 176 S N 0.666 116.196 115.700 -0.284 0.000 2.561 176 S HA -0.133 4.338 4.470 0.002 0.000 0.294 176 S C 1.109 175.566 174.600 -0.239 0.000 1.294 176 S CA -0.151 57.726 58.200 -0.537 0.000 1.055 176 S CB -0.528 61.732 63.200 -1.565 0.000 0.819 176 S HN 0.479 nan 8.310 nan 0.000 0.503 177 Y N 5.459 125.615 120.300 -0.240 0.000 2.070 177 Y HA -0.014 4.537 4.550 0.002 0.000 0.280 177 Y C 1.262 177.063 175.900 -0.165 0.000 1.148 177 Y CA 1.729 59.745 58.100 -0.141 0.000 1.125 177 Y CB 0.070 38.451 38.460 -0.131 0.000 0.975 177 Y HN 0.529 nan 8.280 nan 0.000 0.492 178 R N 1.180 121.537 120.500 -0.240 0.000 2.404 178 R HA 0.217 4.558 4.340 0.002 0.000 0.291 178 R C 0.395 176.604 176.300 -0.152 0.000 1.025 178 R CA 0.270 56.166 56.100 -0.341 0.000 0.991 178 R CB 0.765 30.812 30.300 -0.422 0.000 1.053 178 R HN 0.385 nan 8.270 nan 0.000 0.479 179 T N -1.593 112.964 114.554 0.004 0.000 2.824 179 T HA 0.288 4.639 4.350 0.002 0.000 0.277 179 T C 1.611 176.498 174.700 0.312 0.000 0.975 179 T CA -0.066 62.173 62.100 0.233 0.000 0.966 179 T CB 1.099 70.077 68.868 0.183 0.000 1.054 179 T HN 0.499 nan 8.240 nan 0.000 0.533 180 A N 1.602 124.655 122.820 0.389 0.000 1.929 180 A HA -0.238 4.084 4.320 0.002 0.000 0.221 180 A C 2.145 179.833 177.584 0.173 0.000 1.211 180 A CA 2.517 54.708 52.037 0.257 0.000 0.657 180 A CB -1.560 17.499 19.000 0.098 0.000 0.827 180 A HN 0.876 nan 8.150 nan 0.000 0.462 181 N N -1.708 117.076 118.700 0.139 0.000 2.512 181 N HA 0.058 4.799 4.740 0.002 0.000 0.183 181 N C 0.220 175.789 175.510 0.098 0.000 1.073 181 N CA 0.050 53.155 53.050 0.092 0.000 0.911 181 N CB -0.396 38.127 38.487 0.061 0.000 0.964 181 N HN 0.500 nan 8.380 nan 0.000 0.447 182 F N 1.732 121.700 119.950 0.030 0.000 2.602 182 F HA 0.083 4.611 4.527 0.002 0.000 0.385 182 F C 0.013 175.825 175.800 0.019 0.000 1.063 182 F CA -0.162 57.851 58.000 0.020 0.000 1.233 182 F CB 0.247 39.260 39.000 0.021 0.000 1.067 182 F HN -0.133 nan 8.300 nan 0.000 0.564 183 L N 5.898 126.630 121.223 -0.818 0.000 2.317 183 L HA 0.304 4.646 4.340 0.002 0.000 0.281 183 L C -0.380 176.090 176.870 -0.667 0.000 1.024 183 L CA -1.299 53.214 54.840 -0.544 0.000 0.810 183 L CB 1.453 43.300 42.059 -0.353 0.000 1.240 183 L HN 0.597 nan 8.230 nan 0.000 0.427 184 D N 2.467 122.714 120.400 -0.255 0.000 2.358 184 D HA 0.172 4.813 4.640 0.002 0.000 0.244 184 D C -1.993 174.265 176.300 -0.070 0.000 1.163 184 D CA -1.886 52.061 54.000 -0.089 0.000 0.945 184 D CB 0.471 41.303 40.800 0.055 0.000 1.152 184 D HN 0.167 nan 8.370 nan 0.000 0.451 185 P HA -0.184 nan 4.420 nan 0.000 0.220 185 P C 0.573 177.889 177.300 0.026 0.000 1.142 185 P CA 1.387 64.495 63.100 0.013 0.000 0.801 185 P CB 0.123 31.849 31.700 0.044 0.000 0.764 186 K N -2.353 118.074 120.400 0.045 0.000 2.399 186 K HA 0.283 4.605 4.320 0.002 0.000 0.204 186 K C 1.261 177.966 176.600 0.174 0.000 1.023 186 K CA 0.663 57.005 56.287 0.091 0.000 1.127 186 K CB 0.317 32.866 32.500 0.082 0.000 0.856 186 K HN 0.162 nan 8.250 nan 0.000 0.514 187 G N 2.112 110.951 108.800 0.066 0.000 2.225 187 G HA2 -0.308 3.653 3.960 0.002 0.000 0.254 187 G HA3 -0.308 3.653 3.960 0.002 0.000 0.254 187 G C 0.083 174.950 174.900 -0.056 0.000 0.988 187 G CA -0.123 44.961 45.100 -0.027 0.000 0.625 187 G HN 0.313 nan 8.290 nan 0.000 0.527 188 R N 0.731 121.276 120.500 0.074 0.000 2.590 188 R HA 0.510 4.851 4.340 0.002 0.000 0.274 188 R C 0.703 177.006 176.300 0.005 0.000 1.061 188 R CA 0.742 56.886 56.100 0.074 0.000 1.081 188 R CB 0.868 31.228 30.300 0.101 0.000 0.984 188 R HN 0.547 nan 8.270 nan 0.000 0.448 189 G N 0.743 109.549 108.800 0.012 0.000 2.682 189 G HA2 0.332 4.293 3.960 0.002 0.000 0.290 189 G HA3 0.332 4.293 3.960 0.002 0.000 0.290 189 G C -0.657 174.271 174.900 0.048 0.000 1.425 189 G CA -0.708 44.402 45.100 0.017 0.000 0.807 189 G HN 0.437 nan 8.290 nan 0.000 0.482 190 L N 0.591 121.859 121.223 0.076 0.000 2.115 190 L HA 0.457 4.799 4.340 0.002 0.000 0.200 190 L C 2.760 179.663 176.870 0.055 0.000 1.094 190 L CA 2.600 57.490 54.840 0.083 0.000 0.769 190 L CB -0.805 41.335 42.059 0.136 0.000 0.931 190 L HN 0.677 nan 8.230 nan 0.000 0.455 191 A N -1.444 121.409 122.820 0.056 0.000 2.119 191 A HA 0.204 4.525 4.320 0.002 0.000 0.217 191 A C 1.427 179.015 177.584 0.007 0.000 1.153 191 A CA 1.059 53.111 52.037 0.026 0.000 0.692 191 A CB -0.469 18.547 19.000 0.026 0.000 0.799 191 A HN 0.538 nan 8.150 nan 0.000 0.458 192 S N -3.673 112.027 115.700 -0.000 0.000 2.752 192 S HA 0.602 5.074 4.470 0.002 0.000 0.284 192 S C -0.026 174.539 174.600 -0.059 0.000 1.189 192 S CA 0.627 58.807 58.200 -0.034 0.000 0.835 192 S CB 0.747 63.919 63.200 -0.048 0.000 1.192 192 S HN 2.166 nan 8.310 nan 0.000 0.506 193 G N 0.207 108.933 108.800 -0.124 0.000 2.728 193 G HA2 -0.134 3.828 3.960 0.002 0.000 0.294 193 G HA3 -0.134 3.828 3.960 0.002 0.000 0.294 193 G C -0.894 173.928 174.900 -0.129 0.000 1.342 193 G CA -0.303 44.672 45.100 -0.208 0.000 0.866 193 G HN 0.906 nan 8.290 nan 0.000 0.534 194 Y N -0.131 120.162 120.300 -0.012 0.000 2.457 194 Y HA 0.275 4.826 4.550 0.002 0.000 0.341 194 Y C 1.750 177.650 175.900 0.001 0.000 1.240 194 Y CA 0.574 58.670 58.100 -0.006 0.000 1.437 194 Y CB 0.785 39.240 38.460 -0.007 0.000 1.328 194 Y HN 0.684 nan 8.280 nan 0.000 0.588 195 D N -0.349 120.181 120.400 0.216 0.000 2.249 195 D HA -0.012 4.630 4.640 0.002 0.000 0.205 195 D C 0.087 176.432 176.300 0.075 0.000 0.962 195 D CA 0.974 55.039 54.000 0.107 0.000 0.860 195 D CB 0.328 41.174 40.800 0.078 0.000 0.955 195 D HN 0.494 nan 8.370 nan 0.000 0.505 196 S N -1.750 113.987 115.700 0.062 0.000 2.843 196 S HA 0.644 5.115 4.470 0.002 0.000 0.301 196 S C -0.764 173.832 174.600 -0.007 0.000 1.206 196 S CA -0.561 57.652 58.200 0.022 0.000 0.875 196 S CB 0.932 64.129 63.200 -0.004 0.000 1.248 196 S HN -0.029 nan 8.310 nan 0.000 0.555 197 A N 1.469 124.277 122.820 -0.019 0.000 2.990 197 A HA 0.450 4.771 4.320 0.002 0.000 0.282 197 A C 1.234 178.769 177.584 -0.082 0.000 1.688 197 A CA -0.538 51.480 52.037 -0.032 0.000 1.391 197 A CB -1.633 17.360 19.000 -0.012 0.000 1.112 197 A HN 1.118 nan 8.150 nan 0.000 0.588 198 I N -1.257 119.211 120.570 -0.169 0.000 3.010 198 I HA -0.123 4.048 4.170 0.002 0.000 0.271 198 I C 1.574 177.602 176.117 -0.149 0.000 1.293 198 I CA 1.509 62.672 61.300 -0.229 0.000 1.452 198 I CB -0.028 37.682 38.000 -0.484 0.000 1.082 198 I HN 0.401 nan 8.210 nan 0.000 0.484 199 A N 1.457 124.218 122.820 -0.098 0.000 2.169 199 A HA 0.337 4.658 4.320 0.002 0.000 0.212 199 A C 1.354 178.912 177.584 -0.043 0.000 1.153 199 A CA 0.396 52.398 52.037 -0.059 0.000 0.756 199 A CB -0.255 18.725 19.000 -0.033 0.000 0.813 199 A HN 0.536 nan 8.150 nan 0.000 0.471 200 L N 0.531 121.728 121.223 -0.043 0.000 2.637 200 L HA 0.242 4.583 4.340 0.002 0.000 0.241 200 L C -1.550 175.300 176.870 -0.034 0.000 1.398 200 L CA -1.330 53.492 54.840 -0.030 0.000 0.895 200 L CB 1.113 43.160 42.059 -0.019 0.000 1.183 200 L HN 0.093 nan 8.230 nan 0.000 0.497 201 P HA -0.242 nan 4.420 nan 0.000 0.219 201 P C 0.504 177.788 177.300 -0.027 0.000 1.153 201 P CA 1.510 64.586 63.100 -0.039 0.000 0.865 201 P CB 0.414 32.091 31.700 -0.038 0.000 0.788 202 Q N -1.122 118.665 119.800 -0.021 0.000 2.155 202 Q HA 0.453 4.794 4.340 0.002 0.000 0.273 202 Q C 0.167 176.160 176.000 -0.011 0.000 0.857 202 Q CA -0.364 55.430 55.803 -0.015 0.000 1.116 202 Q CB 1.139 29.870 28.738 -0.012 0.000 1.209 202 Q HN 0.186 nan 8.270 nan 0.000 0.460 203 A N 1.000 123.813 122.820 -0.012 0.000 2.293 203 A HA 0.484 4.806 4.320 0.002 0.000 0.302 203 A C 0.264 177.845 177.584 -0.005 0.000 1.119 203 A CA -0.469 51.563 52.037 -0.008 0.000 0.823 203 A CB 0.810 19.805 19.000 -0.008 0.000 1.097 203 A HN -0.052 nan 8.150 nan 0.000 0.491 204 K N 1.089 121.488 120.400 -0.002 0.000 2.382 204 K HA 0.084 4.406 4.320 0.002 0.000 0.275 204 K C 0.402 177.003 176.600 0.001 0.000 1.009 204 K CA 0.329 56.615 56.287 -0.000 0.000 0.970 204 K CB 0.705 33.205 32.500 0.001 0.000 0.934 204 K HN 0.802 nan 8.250 nan 0.000 0.479 205 E N 1.457 121.659 120.200 0.002 0.000 2.389 205 E HA -0.068 4.283 4.350 0.002 0.000 0.199 205 E C 0.933 177.538 176.600 0.008 0.000 0.978 205 E CA 0.180 56.583 56.400 0.005 0.000 0.912 205 E CB 0.302 30.004 29.700 0.004 0.000 0.907 205 E HN 0.444 nan 8.360 nan 0.000 0.494 206 E N 1.495 121.699 120.200 0.007 0.000 2.130 206 E HA -0.211 4.140 4.350 0.002 0.000 0.196 206 E C 1.727 178.333 176.600 0.010 0.000 0.998 206 E CA 0.996 57.401 56.400 0.009 0.000 0.806 206 E CB -0.037 29.667 29.700 0.007 0.000 0.738 206 E HN 0.154 nan 8.360 nan 0.000 0.459 207 E N 0.040 120.246 120.200 0.010 0.000 2.107 207 E HA -0.060 4.291 4.350 0.002 0.000 0.191 207 E C 1.979 178.588 176.600 0.015 0.000 0.982 207 E CA 0.648 57.054 56.400 0.011 0.000 0.809 207 E CB -0.013 29.693 29.700 0.010 0.000 0.756 207 E HN 0.345 nan 8.360 nan 0.000 0.459 208 L N 0.249 121.481 121.223 0.015 0.000 2.492 208 L HA 0.054 4.396 4.340 0.002 0.000 0.223 208 L C 2.363 179.247 176.870 0.022 0.000 1.132 208 L CA 0.246 55.097 54.840 0.019 0.000 0.850 208 L CB -0.451 41.618 42.059 0.016 0.000 0.966 208 L HN 0.001 nan 8.230 nan 0.000 0.454 209 A N 1.306 124.138 122.820 0.020 0.000 1.887 209 A HA -0.391 3.930 4.320 0.002 0.000 0.225 209 A C 2.353 179.952 177.584 0.025 0.000 1.464 209 A CA 2.789 54.839 52.037 0.021 0.000 0.717 209 A CB -0.844 18.166 19.000 0.018 0.000 0.848 209 A HN 0.434 nan 8.150 nan 0.000 0.477 210 R N -0.681 119.833 120.500 0.025 0.000 2.117 210 R HA -0.136 4.206 4.340 0.002 0.000 0.243 210 R C 2.021 178.340 176.300 0.032 0.000 1.143 210 R CA 1.783 57.899 56.100 0.026 0.000 0.968 210 R CB -0.392 29.924 30.300 0.026 0.000 0.863 210 R HN 0.539 nan 8.270 nan 0.000 0.444 211 A N -0.453 122.389 122.820 0.037 0.000 2.218 211 A HA 0.071 4.393 4.320 0.002 0.000 0.209 211 A C 1.217 178.830 177.584 0.049 0.000 1.168 211 A CA 0.412 52.476 52.037 0.045 0.000 0.804 211 A CB 0.019 19.048 19.000 0.048 0.000 0.834 211 A HN 0.331 nan 8.150 nan 0.000 0.482 212 N N -0.383 118.343 118.700 0.044 0.000 2.439 212 N HA 0.054 4.796 4.740 0.002 0.000 0.176 212 N C 0.010 175.551 175.510 0.051 0.000 1.029 212 N CA 0.595 53.675 53.050 0.049 0.000 0.886 212 N CB 0.344 38.856 38.487 0.041 0.000 1.057 212 N HN 0.159 nan 8.380 nan 0.000 0.437 213 V N 3.985 123.925 119.914 0.044 0.000 2.353 213 V HA 0.139 4.260 4.120 0.002 0.000 0.264 213 V C 0.127 176.251 176.094 0.049 0.000 1.049 213 V CA -0.550 61.777 62.300 0.045 0.000 0.896 213 V CB 0.668 32.513 31.823 0.036 0.000 1.025 213 V HN -0.020 nan 8.190 nan 0.000 0.475 214 K N 5.195 125.631 120.400 0.061 0.000 2.276 214 K HA 0.503 4.825 4.320 0.002 0.000 0.283 214 K C -0.127 176.522 176.600 0.082 0.000 1.044 214 K CA -0.252 56.078 56.287 0.072 0.000 0.944 214 K CB 1.268 33.824 32.500 0.095 0.000 1.012 214 K HN 0.529 nan 8.250 nan 0.000 0.472 215 R N 1.192 121.735 120.500 0.072 0.000 2.637 215 R HA 0.368 4.710 4.340 0.002 0.000 0.291 215 R C -0.773 175.597 176.300 0.117 0.000 0.963 215 R CA -0.619 55.536 56.100 0.091 0.000 0.901 215 R CB 1.126 31.458 30.300 0.054 0.000 1.160 215 R HN 0.464 nan 8.270 nan 0.000 0.457 216 F N 2.152 122.110 119.950 0.013 0.000 2.334 216 F HA 0.289 4.818 4.527 0.002 0.000 0.367 216 F C 0.215 176.019 175.800 0.007 0.000 1.115 216 F CA -0.311 57.697 58.000 0.013 0.000 1.116 216 F CB 1.023 40.029 39.000 0.010 0.000 1.230 216 F HN 0.453 nan 8.300 nan 0.000 0.484 217 S N 6.373 122.011 115.700 -0.102 0.000 2.565 217 S HA 0.546 5.018 4.470 0.002 0.000 0.276 217 S C -1.089 173.532 174.600 0.035 0.000 1.326 217 S CA -0.502 57.686 58.200 -0.020 0.000 1.045 217 S CB 1.054 64.209 63.200 -0.075 0.000 0.918 217 S HN 0.688 nan 8.310 nan 0.000 0.505 218 L N 4.564 125.842 121.223 0.092 0.000 2.476 218 L HA 0.718 5.059 4.340 0.002 0.000 0.269 218 L C -0.420 176.475 176.870 0.043 0.000 0.965 218 L CA 0.232 55.133 54.840 0.101 0.000 0.845 218 L CB 1.719 43.868 42.059 0.150 0.000 1.259 218 L HN 1.017 nan 8.230 nan 0.000 0.403 219 T N 0.857 115.423 114.554 0.020 0.000 2.812 219 T HA 0.671 5.022 4.350 0.002 0.000 0.294 219 T C -0.648 174.014 174.700 -0.063 0.000 1.159 219 T CA -1.079 61.013 62.100 -0.015 0.000 1.008 219 T CB 1.844 70.704 68.868 -0.012 0.000 1.289 219 T HN 0.371 nan 8.240 nan 0.000 0.514 220 K N -0.170 120.165 120.400 -0.109 0.000 2.106 220 K HA 0.792 5.113 4.320 0.002 0.000 0.246 220 K C 0.131 176.507 176.600 -0.373 0.000 0.987 220 K CA -0.521 55.635 56.287 -0.219 0.000 0.904 220 K CB 1.725 34.129 32.500 -0.159 0.000 1.071 220 K HN 0.985 nan 8.250 nan 0.000 0.453 221 G N 0.452 108.785 108.800 -0.778 0.000 2.619 221 G HA2 0.488 4.450 3.960 0.002 0.000 0.296 221 G HA3 0.488 4.450 3.960 0.002 0.000 0.296 221 G C -1.395 173.015 174.900 -0.817 0.000 1.334 221 G CA -0.466 43.976 45.100 -1.097 0.000 0.934 221 G HN 0.389 nan 8.290 nan 0.000 0.476 222 Q N -0.121 119.553 119.800 -0.210 0.000 2.353 222 Q HA 0.677 5.018 4.340 0.002 0.000 0.268 222 Q C -1.077 175.142 176.000 0.365 0.000 1.045 222 Q CA -0.600 55.257 55.803 0.091 0.000 0.811 222 Q CB 3.121 31.896 28.738 0.063 0.000 1.305 222 Q HN 0.536 nan 8.270 nan 0.000 0.447 223 I N 0.749 121.531 120.570 0.353 0.000 3.006 223 I HA 0.530 4.701 4.170 0.002 0.000 0.306 223 I C -1.539 174.687 176.117 0.181 0.000 1.250 223 I CA -0.552 60.919 61.300 0.284 0.000 0.996 223 I CB 2.345 40.464 38.000 0.200 0.000 1.261 223 I HN 0.749 nan 8.210 nan 0.000 0.442 224 S N 6.413 122.209 115.700 0.159 0.000 2.736 224 S HA 0.587 5.058 4.470 0.002 0.000 0.285 224 S C -1.392 173.277 174.600 0.114 0.000 1.163 224 S CA -0.727 57.551 58.200 0.131 0.000 1.025 224 S CB 1.291 64.562 63.200 0.118 0.000 1.030 224 S HN 0.404 nan 8.310 nan 0.000 0.486 225 L N 3.802 125.047 121.223 0.036 0.000 2.259 225 L HA 0.447 4.789 4.340 0.002 0.000 0.288 225 L C 0.058 177.009 176.870 0.136 0.000 1.051 225 L CA -0.023 54.728 54.840 -0.149 0.000 0.824 225 L CB 0.416 41.977 42.059 -0.829 0.000 1.206 225 L HN 0.728 nan 8.230 nan 0.000 0.429 226 N N 2.455 121.317 118.700 0.270 0.000 2.444 226 N HA 0.395 5.136 4.740 0.002 0.000 0.262 226 N C -0.531 175.210 175.510 0.385 0.000 0.974 226 N CA -0.733 52.488 53.050 0.286 0.000 0.933 226 N CB 1.955 40.548 38.487 0.176 0.000 1.137 226 N HN 0.206 nan 8.380 nan 0.000 0.498 227 V N 1.418 121.554 119.914 0.370 0.000 3.139 227 V HA 0.131 4.252 4.120 0.002 0.000 0.307 227 V C 1.052 177.224 176.094 0.130 0.000 1.095 227 V CA 0.673 63.139 62.300 0.277 0.000 1.160 227 V CB 1.241 33.210 31.823 0.244 0.000 1.003 227 V HN 0.929 nan 8.190 nan 0.000 0.489 228 A N 2.716 125.563 122.820 0.046 0.000 1.999 228 A HA 0.356 4.677 4.320 0.002 0.000 0.190 228 A C 0.580 178.161 177.584 -0.004 0.000 1.737 228 A CA -0.054 51.992 52.037 0.015 0.000 1.257 228 A CB 0.507 19.501 19.000 -0.010 0.000 1.401 228 A HN 0.660 nan 8.150 nan 0.000 0.430 229 K N 0.735 121.119 120.400 -0.027 0.000 2.507 229 K HA 0.628 4.950 4.320 0.002 0.000 0.252 229 K C -1.196 175.399 176.600 -0.008 0.000 0.943 229 K CA -0.361 55.913 56.287 -0.022 0.000 0.808 229 K CB 2.665 35.139 32.500 -0.043 0.000 1.142 229 K HN 0.093 nan 8.250 nan 0.000 0.426 230 V N 0.811 120.734 119.914 0.015 0.000 3.369 230 V HA 0.441 4.562 4.120 0.002 0.000 0.301 230 V C -0.177 175.935 176.094 0.030 0.000 1.184 230 V CA -0.508 61.809 62.300 0.028 0.000 1.013 230 V CB 1.646 33.501 31.823 0.054 0.000 1.230 230 V HN 0.910 nan 8.190 nan 0.000 0.464 231 D N -0.875 119.554 120.400 0.049 0.000 3.816 231 D HA 0.072 4.714 4.640 0.002 0.000 0.228 231 D C 1.095 177.458 176.300 0.106 0.000 1.508 231 D CA 0.534 54.569 54.000 0.058 0.000 1.093 231 D CB 0.151 40.975 40.800 0.040 0.000 1.326 231 D HN 0.641 nan 8.370 nan 0.000 0.787 232 G N 1.212 110.107 108.800 0.159 0.000 2.606 232 G HA2 -0.413 3.548 3.960 0.002 0.000 0.223 232 G HA3 -0.413 3.548 3.960 0.002 0.000 0.223 232 G C 1.692 176.742 174.900 0.251 0.000 1.106 232 G CA 2.157 47.427 45.100 0.283 0.000 0.745 232 G HN 0.616 nan 8.290 nan 0.000 0.597 233 R N 0.229 120.812 120.500 0.138 0.000 2.148 233 R HA -0.161 4.180 4.340 0.002 0.000 0.230 233 R C 2.850 179.229 176.300 0.132 0.000 1.120 233 R CA 2.919 59.084 56.100 0.107 0.000 0.902 233 R CB -2.129 28.212 30.300 0.068 0.000 0.839 233 R HN 0.751 nan 8.270 nan 0.000 0.431 234 T N -3.794 110.823 114.554 0.105 0.000 3.100 234 T HA 0.379 4.730 4.350 0.002 0.000 0.253 234 T C 1.495 176.230 174.700 0.059 0.000 1.118 234 T CA 0.971 63.124 62.100 0.088 0.000 1.058 234 T CB 0.065 68.969 68.868 0.060 0.000 0.953 234 T HN 1.874 nan 8.240 nan 0.000 0.515 235 G N 2.651 111.476 108.800 0.041 0.000 2.272 235 G HA2 -0.215 3.746 3.960 0.002 0.000 0.280 235 G HA3 -0.215 3.746 3.960 0.002 0.000 0.280 235 G C -0.367 174.312 174.900 -0.369 0.000 1.067 235 G CA 0.072 44.950 45.100 -0.370 0.000 0.902 235 G HN 0.936 nan 8.290 nan 0.000 0.500 236 E N -0.168 119.930 120.200 -0.171 0.000 2.220 236 E HA 0.615 4.967 4.350 0.002 0.000 0.256 236 E C 0.583 177.148 176.600 -0.058 0.000 0.881 236 E CA -1.332 54.993 56.400 -0.125 0.000 0.766 236 E CB 1.488 31.238 29.700 0.083 0.000 1.187 236 E HN 0.678 nan 8.360 nan 0.000 0.419 237 I N -0.163 120.327 120.570 -0.135 0.000 2.664 237 I HA 0.878 5.049 4.170 0.002 0.000 0.308 237 I C -0.323 175.728 176.117 -0.110 0.000 0.984 237 I CA -0.930 60.327 61.300 -0.072 0.000 1.213 237 I CB 1.635 39.621 38.000 -0.025 0.000 1.379 237 I HN 0.603 nan 8.210 nan 0.000 0.501 238 A N 2.448 125.156 122.820 -0.188 0.000 2.569 238 A HA 1.014 5.335 4.320 0.002 0.000 0.290 238 A C -0.256 176.960 177.584 -0.614 0.000 1.136 238 A CA -0.048 51.738 52.037 -0.419 0.000 0.710 238 A CB 1.452 20.349 19.000 -0.172 0.000 1.303 238 A HN 1.334 nan 8.150 nan 0.000 0.413 239 G N -1.077 107.215 108.800 -0.847 0.000 2.441 239 G HA2 0.664 4.625 3.960 0.002 0.000 0.225 239 G HA3 0.664 4.625 3.960 0.002 0.000 0.225 239 G C -0.557 174.285 174.900 -0.096 0.000 1.200 239 G CA 0.707 45.580 45.100 -0.379 0.000 0.947 239 G HN 2.003 nan 8.290 nan 0.000 0.484 240 T N -1.589 113.131 114.554 0.278 0.000 2.900 240 T HA 0.779 5.131 4.350 0.002 0.000 0.303 240 T C -0.814 174.110 174.700 0.372 0.000 1.142 240 T CA -0.434 61.809 62.100 0.238 0.000 1.007 240 T CB 1.983 70.867 68.868 0.026 0.000 1.156 240 T HN 1.713 nan 8.240 nan 0.000 0.490 241 F N -0.609 119.457 119.950 0.192 0.000 2.631 241 F HA 0.921 5.449 4.527 0.002 0.000 0.328 241 F C -0.581 175.241 175.800 0.036 0.000 1.067 241 F CA -1.187 56.865 58.000 0.086 0.000 0.969 241 F CB 1.878 40.897 39.000 0.032 0.000 1.332 241 F HN 0.874 nan 8.300 nan 0.000 0.490 242 E N 1.338 121.708 120.200 0.283 0.000 2.287 242 E HA 0.515 4.867 4.350 0.002 0.000 0.274 242 E C -1.848 174.930 176.600 0.297 0.000 0.896 242 E CA -0.588 55.904 56.400 0.153 0.000 0.788 242 E CB 1.885 31.595 29.700 0.017 0.000 1.244 242 E HN 0.969 nan 8.360 nan 0.000 0.408 243 S N 3.075 118.981 115.700 0.343 0.000 2.595 243 S HA 0.641 5.113 4.470 0.002 0.000 0.281 243 S C -0.773 174.003 174.600 0.292 0.000 1.117 243 S CA -0.870 57.541 58.200 0.352 0.000 0.873 243 S CB 1.924 65.376 63.200 0.420 0.000 1.108 243 S HN 0.484 nan 8.310 nan 0.000 0.477 244 E N 0.838 121.215 120.200 0.296 0.000 2.293 244 E HA 0.582 4.933 4.350 0.002 0.000 0.270 244 E C -0.941 175.820 176.600 0.268 0.000 0.879 244 E CA -0.789 55.754 56.400 0.239 0.000 0.756 244 E CB 2.191 31.978 29.700 0.144 0.000 1.208 244 E HN 0.795 nan 8.360 nan 0.000 0.428 245 Q N 1.627 121.590 119.800 0.271 0.000 2.782 245 Q HA 0.487 4.829 4.340 0.002 0.000 0.308 245 Q C -1.439 174.682 176.000 0.202 0.000 0.883 245 Q CA -0.912 55.023 55.803 0.220 0.000 0.755 245 Q CB 0.955 29.895 28.738 0.337 0.000 1.454 245 Q HN 0.388 nan 8.270 nan 0.000 0.452 246 L N 1.617 122.931 121.223 0.151 0.000 2.375 246 L HA 0.584 4.925 4.340 0.002 0.000 0.268 246 L C 0.358 177.309 176.870 0.135 0.000 1.058 246 L CA -0.644 54.273 54.840 0.129 0.000 0.803 246 L CB 1.783 43.888 42.059 0.076 0.000 1.212 246 L HN 0.937 nan 8.230 nan 0.000 0.451 247 S N -0.753 115.019 115.700 0.120 0.000 2.719 247 S HA 0.221 4.693 4.470 0.002 0.000 0.285 247 S C -0.502 174.109 174.600 0.018 0.000 1.137 247 S CA -0.894 57.349 58.200 0.073 0.000 1.012 247 S CB 1.327 64.568 63.200 0.068 0.000 1.134 247 S HN 0.610 nan 8.310 nan 0.000 0.544 248 D N 0.297 120.637 120.400 -0.099 0.000 2.458 248 D HA 0.110 4.751 4.640 0.002 0.000 0.243 248 D C 0.449 176.704 176.300 -0.074 0.000 1.146 248 D CA 0.031 53.937 54.000 -0.156 0.000 0.877 248 D CB 0.561 41.066 40.800 -0.491 0.000 1.176 248 D HN 0.586 nan 8.370 nan 0.000 0.461 249 D N 2.058 122.369 120.400 -0.148 0.000 2.369 249 D HA 0.044 4.686 4.640 0.002 0.000 0.211 249 D C -0.177 175.806 176.300 -0.528 0.000 1.077 249 D CA -0.316 53.507 54.000 -0.294 0.000 0.842 249 D CB -0.499 40.202 40.800 -0.165 0.000 0.947 249 D HN 0.570 nan 8.370 nan 0.000 0.509 250 D N 1.102 121.312 120.400 -0.316 0.000 3.278 250 D HA -0.248 4.393 4.640 0.002 0.000 0.233 250 D C 0.202 176.422 176.300 -0.134 0.000 1.149 250 D CA 0.305 54.186 54.000 -0.199 0.000 0.957 250 D CB -0.719 39.955 40.800 -0.211 0.000 0.913 250 D HN 0.020 nan 8.370 nan 0.000 0.409 251 M N 0.840 120.390 119.600 -0.083 0.000 2.375 251 M HA -0.203 4.279 4.480 0.002 0.000 0.197 251 M C 1.402 177.673 176.300 -0.048 0.000 0.414 251 M CA 1.847 57.126 55.300 -0.036 0.000 0.442 251 M CB -2.419 30.218 32.600 0.062 0.000 1.527 251 M HN 1.355 nan 8.290 nan 0.000 0.864 252 G N -1.268 107.466 108.800 -0.109 0.000 2.198 252 G HA2 -0.136 3.826 3.960 0.002 0.000 0.260 252 G HA3 -0.136 3.826 3.960 0.002 0.000 0.260 252 G C 0.878 175.728 174.900 -0.083 0.000 1.025 252 G CA 0.872 45.917 45.100 -0.092 0.000 0.769 252 G HN 1.219 nan 8.290 nan 0.000 0.507 253 A N -0.573 122.164 122.820 -0.138 0.000 2.030 253 A HA 0.542 4.863 4.320 0.002 0.000 0.215 253 A C 0.940 178.523 177.584 -0.002 0.000 1.164 253 A CA 2.024 54.029 52.037 -0.053 0.000 0.697 253 A CB -0.028 18.967 19.000 -0.008 0.000 0.827 253 A HN 1.823 nan 8.150 nan 0.000 0.457 254 H N -3.005 116.071 119.070 0.010 0.000 2.966 254 H HA 0.681 5.238 4.556 0.002 0.000 0.330 254 H C -1.089 174.229 175.328 -0.016 0.000 1.292 254 H CA -1.229 54.818 56.048 -0.001 0.000 1.127 254 H CB 0.299 30.066 29.762 0.008 0.000 1.863 254 H HN -0.101 nan 8.280 nan 0.000 0.543 255 E N 1.838 122.156 120.200 0.196 0.000 2.398 255 E HA 0.182 4.534 4.350 0.002 0.000 0.263 255 E C -2.160 174.517 176.600 0.130 0.000 1.046 255 E CA -1.727 54.720 56.400 0.078 0.000 0.908 255 E CB 0.469 30.156 29.700 -0.022 0.000 0.963 255 E HN 0.531 nan 8.360 nan 0.000 0.431 256 P HA 0.252 nan 4.420 nan 0.000 0.286 256 P C -0.801 176.503 177.300 0.008 0.000 1.261 256 P CA -0.379 62.767 63.100 0.077 0.000 0.821 256 P CB 0.774 32.499 31.700 0.041 0.000 1.013 257 H N -0.448 118.646 119.070 0.039 0.000 2.481 257 H HA 0.258 4.816 4.556 0.003 0.000 0.339 257 H C 0.360 175.712 175.328 0.041 0.000 1.131 257 H CA -0.107 55.951 56.048 0.016 0.000 1.301 257 H CB 0.687 30.448 29.762 -0.002 0.000 1.476 257 H HN 0.336 nan 8.280 nan 0.000 0.529 258 E N 1.569 121.849 120.200 0.134 0.000 2.289 258 E HA 0.322 4.673 4.350 0.002 0.000 0.278 258 E C -0.707 176.049 176.600 0.260 0.000 1.032 258 E CA -0.428 56.068 56.400 0.160 0.000 0.854 258 E CB 1.330 31.084 29.700 0.090 0.000 1.046 258 E HN 0.162 nan 8.360 nan 0.000 0.409 259 V N 3.039 123.154 119.914 0.334 0.000 2.823 259 V HA 0.401 4.522 4.120 0.002 0.000 0.312 259 V C -0.294 176.031 176.094 0.386 0.000 1.072 259 V CA -0.903 61.622 62.300 0.375 0.000 0.937 259 V CB 2.060 34.062 31.823 0.299 0.000 1.013 259 V HN 0.560 nan 8.190 nan 0.000 0.430 260 K N 3.296 123.886 120.400 0.316 0.000 2.371 260 K HA 0.788 5.109 4.320 0.002 0.000 0.251 260 K C -1.785 174.862 176.600 0.079 0.000 0.934 260 K CA -0.647 55.684 56.287 0.073 0.000 0.798 260 K CB 1.894 34.196 32.500 -0.331 0.000 1.204 260 K HN 0.682 nan 8.250 nan 0.000 0.427 261 I N 3.780 124.378 120.570 0.046 0.000 2.478 261 I HA 0.227 4.399 4.170 0.002 0.000 0.287 261 I C -0.875 175.137 176.117 -0.175 0.000 1.042 261 I CA -0.777 60.457 61.300 -0.109 0.000 1.067 261 I CB 2.168 40.130 38.000 -0.064 0.000 1.233 261 I HN 0.536 nan 8.210 nan 0.000 0.431 262 Q N 4.478 124.030 119.800 -0.413 0.000 2.337 262 Q HA 0.824 5.165 4.340 0.002 0.000 0.266 262 Q C -0.095 175.415 176.000 -0.817 0.000 1.023 262 Q CA -0.790 54.663 55.803 -0.584 0.000 0.829 262 Q CB 3.220 31.741 28.738 -0.362 0.000 1.306 262 Q HN 0.884 nan 8.270 nan 0.000 0.449 263 G N 0.269 108.304 108.800 -1.275 0.000 2.588 263 G HA2 0.592 4.554 3.960 0.002 0.000 0.281 263 G HA3 0.592 4.554 3.960 0.002 0.000 0.281 263 G C -1.372 173.173 174.900 -0.592 0.000 1.223 263 G CA -0.059 44.531 45.100 -0.849 0.000 0.871 263 G HN 0.667 nan 8.290 nan 0.000 0.492 264 V N -1.713 118.158 119.914 -0.072 0.000 3.040 264 V HA 0.963 5.085 4.120 0.002 0.000 0.312 264 V C -0.726 175.647 176.094 0.466 0.000 1.115 264 V CA -0.985 61.405 62.300 0.150 0.000 0.998 264 V CB 1.410 33.243 31.823 0.017 0.000 1.042 264 V HN 1.631 nan 8.190 nan 0.000 0.433 265 F N 1.189 121.280 119.950 0.235 0.000 2.650 265 F HA 0.929 5.457 4.527 0.002 0.000 0.320 265 F C -1.553 174.345 175.800 0.162 0.000 1.091 265 F CA -1.450 56.662 58.000 0.186 0.000 0.962 265 F CB 1.926 41.002 39.000 0.128 0.000 1.363 265 F HN 0.822 nan 8.300 nan 0.000 0.482 266 Y N 1.489 121.772 120.300 -0.028 0.000 2.401 266 Y HA 0.783 5.335 4.550 0.002 0.000 0.330 266 Y C -1.746 174.152 175.900 -0.004 0.000 1.071 266 Y CA -1.320 56.680 58.100 -0.168 0.000 1.049 266 Y CB 1.508 39.898 38.460 -0.116 0.000 1.239 266 Y HN 1.130 nan 8.280 nan 0.000 0.437 267 A N 3.300 125.735 122.820 -0.643 0.000 2.401 267 A HA 0.785 5.107 4.320 0.002 0.000 0.310 267 A C -1.195 175.891 177.584 -0.830 0.000 1.075 267 A CA -0.808 50.848 52.037 -0.635 0.000 0.746 267 A CB 1.282 20.083 19.000 -0.332 0.000 1.277 267 A HN 0.661 nan 8.150 nan 0.000 0.425 268 S N 1.904 117.225 115.700 -0.631 0.000 2.532 268 S HA 0.431 4.902 4.470 0.002 0.000 0.318 268 S C -0.243 174.177 174.600 -0.301 0.000 1.083 268 S CA -0.207 57.735 58.200 -0.429 0.000 1.131 268 S CB -0.150 62.880 63.200 -0.284 0.000 0.973 268 S HN 0.525 nan 8.310 nan 0.000 0.468 269 I N 3.807 124.178 120.570 -0.332 0.000 2.428 269 I HA 0.375 4.546 4.170 0.002 0.000 0.289 269 I C 0.408 176.425 176.117 -0.167 0.000 1.019 269 I CA -0.221 60.904 61.300 -0.291 0.000 1.351 269 I CB 0.991 38.691 38.000 -0.500 0.000 1.412 269 I HN 0.621 nan 8.210 nan 0.000 0.513 270 E N 7.152 127.371 120.200 0.031 0.000 2.372 270 E HA 0.365 4.717 4.350 0.002 0.000 0.279 270 E C -2.669 174.117 176.600 0.309 0.000 0.946 270 E CA -1.638 54.858 56.400 0.160 0.000 0.769 270 E CB 2.498 32.246 29.700 0.079 0.000 1.230 270 E HN 0.160 nan 8.360 nan 0.000 0.442 271 P HA -0.265 nan 4.420 nan 0.000 0.210 271 P C 0.715 178.033 177.300 0.031 0.000 1.185 271 P CA 2.255 65.436 63.100 0.135 0.000 0.924 271 P CB -0.317 31.413 31.700 0.049 0.000 0.786 272 A N 0.000 122.841 122.820 0.036 0.000 2.254 272 A HA 0.000 4.321 4.320 0.002 0.000 0.244 272 A CA 0.000 52.049 52.037 0.020 0.000 0.836 272 A CB 0.000 19.026 19.000 0.044 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486