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 2ivk_1_B DATA FIRST_RESID 19 DATA SEQUENCE APPSSFSAAK QQAVKIYQDH PISFYcGcDI EWQGKKGIPN LETcGYQVRK DATA SEQUENCE QQTRASRIEW EAVVPAWQFG HHRQcWQKGG RKNcSKNDQQ FRLMEADLHN DATA SEQUENCE LTPAIGEVNG DRSNFNFSQW NGVDGVSYGR cEMQVNFKQR KVMPPDRARG DATA SEQUENCE SIARTYLYMS QEYGFQLSKQ QQQLMQAWNK SYPVDEWEcT RDDRIAKIQG DATA SEQUENCE NHNPFVQQSc QTQ 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.576 177.584 -0.014 0.000 1.274 19 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 19 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 20 P HA 0.469 nan 4.420 nan 0.000 0.275 20 P C -2.399 174.895 177.300 -0.010 0.000 1.228 20 P CA -0.981 62.114 63.100 -0.009 0.000 0.786 20 P CB -0.155 31.552 31.700 0.012 0.000 0.927 21 P HA 0.049 nan 4.420 nan 0.000 0.269 21 P C -0.110 177.194 177.300 0.007 0.000 1.215 21 P CA 0.118 63.204 63.100 -0.022 0.000 0.780 21 P CB 0.887 32.557 31.700 -0.050 0.000 0.898 22 S N -0.041 115.669 115.700 0.018 0.000 2.591 22 S HA 0.043 4.514 4.470 0.001 0.000 0.235 22 S C 1.059 175.700 174.600 0.067 0.000 1.074 22 S CA 0.260 58.484 58.200 0.040 0.000 0.925 22 S CB -0.184 63.038 63.200 0.037 0.000 0.818 22 S HN 0.779 nan 8.310 nan 0.000 0.535 23 S N 0.962 116.705 115.700 0.071 0.000 2.672 23 S HA 0.416 4.886 4.470 0.001 0.000 0.276 23 S C 0.729 175.431 174.600 0.170 0.000 1.207 23 S CA -0.622 57.650 58.200 0.120 0.000 1.002 23 S CB 0.452 63.712 63.200 0.100 0.000 0.998 23 S HN 0.176 nan 8.310 nan 0.000 0.542 24 F N 2.488 122.459 119.950 0.035 0.000 2.120 24 F HA -0.106 4.422 4.527 0.001 0.000 0.300 24 F C 2.411 178.206 175.800 -0.008 0.000 1.095 24 F CA 2.045 60.058 58.000 0.022 0.000 1.249 24 F CB -1.313 37.728 39.000 0.068 0.000 0.995 24 F HN 0.662 nan 8.300 nan 0.000 0.480 25 S N 0.549 116.242 115.700 -0.011 0.000 2.353 25 S HA -0.218 4.253 4.470 0.001 0.000 0.222 25 S C 2.388 176.894 174.600 -0.155 0.000 1.035 25 S CA 1.425 59.529 58.200 -0.160 0.000 1.025 25 S CB -1.134 62.037 63.200 -0.049 0.000 0.902 25 S HN 0.577 nan 8.310 nan 0.000 0.440 26 A N 1.764 124.541 122.820 -0.071 0.000 1.915 26 A HA -0.168 4.153 4.320 0.001 0.000 0.220 26 A C 2.352 179.858 177.584 -0.130 0.000 1.198 26 A CA 2.295 54.286 52.037 -0.075 0.000 0.647 26 A CB -1.356 17.625 19.000 -0.031 0.000 0.825 26 A HN 0.575 nan 8.150 nan 0.000 0.456 27 A N -0.587 122.151 122.820 -0.136 0.000 1.845 27 A HA -0.184 4.136 4.320 0.001 0.000 0.215 27 A C 2.091 179.449 177.584 -0.376 0.000 1.195 27 A CA 1.898 53.816 52.037 -0.198 0.000 0.616 27 A CB -0.607 18.330 19.000 -0.106 0.000 0.832 27 A HN 0.543 nan 8.150 nan 0.000 0.443 28 K N -0.361 119.734 120.400 -0.508 0.000 2.077 28 K HA -0.265 4.056 4.320 0.001 0.000 0.213 28 K C 2.312 178.593 176.600 -0.531 0.000 1.051 28 K CA 1.908 57.751 56.287 -0.740 0.000 0.929 28 K CB -0.345 31.791 32.500 -0.606 0.000 0.715 28 K HN 0.641 nan 8.250 nan 0.000 0.451 29 Q N 0.536 120.153 119.800 -0.304 0.000 2.061 29 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 29 Q C 2.145 178.014 176.000 -0.219 0.000 0.984 29 Q CA 1.214 56.899 55.803 -0.197 0.000 0.846 29 Q CB -0.290 28.369 28.738 -0.133 0.000 0.902 29 Q HN 0.412 nan 8.270 nan 0.000 0.421 30 Q N 0.613 120.272 119.800 -0.234 0.000 2.050 30 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 30 Q C 2.229 178.083 176.000 -0.243 0.000 0.980 30 Q CA 1.483 57.166 55.803 -0.201 0.000 0.840 30 Q CB -0.569 28.061 28.738 -0.181 0.000 0.898 30 Q HN 0.429 nan 8.270 nan 0.000 0.424 31 A N 0.748 123.315 122.820 -0.422 0.000 1.903 31 A HA -0.214 4.106 4.320 0.001 0.000 0.219 31 A C 2.482 179.924 177.584 -0.237 0.000 1.191 31 A CA 2.168 53.869 52.037 -0.560 0.000 0.638 31 A CB -1.013 17.050 19.000 -1.561 0.000 0.823 31 A HN 0.223 nan 8.150 nan 0.000 0.451 32 V N 0.198 119.974 119.914 -0.231 0.000 2.231 32 V HA -0.357 3.763 4.120 0.001 0.000 0.248 32 V C 2.428 178.368 176.094 -0.255 0.000 1.054 32 V CA 2.586 64.724 62.300 -0.271 0.000 1.015 32 V CB -0.879 30.707 31.823 -0.396 0.000 0.638 32 V HN 0.614 nan 8.190 nan 0.000 0.444 33 K N -0.166 120.131 120.400 -0.172 0.000 2.160 33 K HA -0.156 4.165 4.320 0.001 0.000 0.206 33 K C 1.976 178.575 176.600 -0.001 0.000 1.047 33 K CA 1.588 57.816 56.287 -0.099 0.000 0.930 33 K CB -0.336 32.117 32.500 -0.079 0.000 0.720 33 K HN 0.444 nan 8.250 nan 0.000 0.450 34 I N -0.217 120.388 120.570 0.058 0.000 2.113 34 I HA -0.250 3.921 4.170 0.001 0.000 0.238 34 I C 1.527 177.843 176.117 0.330 0.000 1.070 34 I CA 1.559 62.957 61.300 0.163 0.000 1.332 34 I CB -0.741 37.364 38.000 0.174 0.000 1.044 34 I HN 0.106 nan 8.210 nan 0.000 0.402 35 Y N 1.952 122.434 120.300 0.305 0.000 2.488 35 Y HA 0.011 4.561 4.550 0.001 0.000 0.319 35 Y C 2.398 178.463 175.900 0.275 0.000 1.212 35 Y CA 0.006 58.352 58.100 0.411 0.000 1.273 35 Y CB -0.675 38.168 38.460 0.638 0.000 1.074 35 Y HN 0.212 nan 8.280 nan 0.000 0.503 36 Q N 0.714 120.630 119.800 0.193 0.000 2.045 36 Q HA -0.204 4.137 4.340 0.001 0.000 0.206 36 Q C 1.109 177.250 176.000 0.236 0.000 0.991 36 Q CA 1.895 57.778 55.803 0.134 0.000 0.851 36 Q CB -0.390 28.377 28.738 0.049 0.000 0.911 36 Q HN 0.683 nan 8.270 nan 0.000 0.418 37 D N -1.845 118.640 120.400 0.141 0.000 2.538 37 D HA -0.036 4.604 4.640 0.001 0.000 0.234 37 D C -0.193 176.095 176.300 -0.019 0.000 1.191 37 D CA -0.005 54.042 54.000 0.078 0.000 0.828 37 D CB -0.342 40.502 40.800 0.073 0.000 0.981 37 D HN 0.189 nan 8.370 nan 0.000 0.490 38 H N -0.026 118.941 119.070 -0.171 0.000 2.823 38 H HA 0.281 4.837 4.556 0.001 0.000 0.222 38 H C -2.696 172.555 175.328 -0.128 0.000 1.414 38 H CA -1.080 54.697 56.048 -0.451 0.000 1.289 38 H CB 0.692 29.556 29.762 -1.496 0.000 1.970 38 H HN -0.111 nan 8.280 nan 0.000 0.517 39 P HA 0.060 nan 4.420 nan 0.000 0.238 39 P C -0.819 176.273 177.300 -0.347 0.000 1.679 39 P CA 0.404 63.361 63.100 -0.238 0.000 1.080 39 P CB -0.316 31.197 31.700 -0.312 0.000 1.961 40 I N 0.537 120.935 120.570 -0.287 0.000 2.512 40 I HA 0.138 4.308 4.170 0.001 0.000 0.287 40 I C 0.678 176.751 176.117 -0.074 0.000 1.069 40 I CA -1.177 59.972 61.300 -0.253 0.000 1.056 40 I CB 1.603 39.371 38.000 -0.386 0.000 1.229 40 I HN 0.066 nan 8.210 nan 0.000 0.429 41 S N 4.589 120.216 115.700 -0.122 0.000 2.568 41 S HA 0.101 4.571 4.470 0.001 0.000 0.282 41 S C 1.049 175.654 174.600 0.008 0.000 1.338 41 S CA -0.061 58.097 58.200 -0.070 0.000 1.045 41 S CB 0.775 63.916 63.200 -0.097 0.000 0.873 41 S HN 0.492 nan 8.310 nan 0.000 0.516 42 F N 2.673 122.562 119.950 -0.102 0.000 2.046 42 F HA -0.056 4.472 4.527 0.001 0.000 0.297 42 F C 1.656 177.239 175.800 -0.361 0.000 1.123 42 F CA 1.593 59.459 58.000 -0.223 0.000 1.199 42 F CB -0.574 38.171 39.000 -0.425 0.000 0.972 42 F HN 0.765 nan 8.300 nan 0.000 0.474 43 Y N -1.650 118.686 120.300 0.060 0.000 2.177 43 Y HA -0.076 4.475 4.550 0.001 0.000 0.291 43 Y C 2.668 178.506 175.900 -0.103 0.000 1.117 43 Y CA 1.413 59.479 58.100 -0.056 0.000 1.114 43 Y CB -1.190 37.309 38.460 0.066 0.000 1.017 43 Y HN 0.003 nan 8.280 nan 0.000 0.505 44 c N -0.529 118.132 118.600 0.100 0.000 2.514 44 c HA 0.351 4.921 4.570 0.001 0.000 0.271 44 c C 1.971 176.049 174.090 -0.019 0.000 1.399 44 c CA 0.630 56.989 56.329 0.049 0.000 1.765 44 c CB -1.019 41.555 42.510 0.107 0.000 1.893 44 c HN 0.897 nan 8.230 nan 0.000 0.531 45 G N 0.231 108.992 108.800 -0.065 0.000 2.176 45 G HA2 -0.261 3.700 3.960 0.001 0.000 0.252 45 G HA3 -0.261 3.700 3.960 0.001 0.000 0.252 45 G C 0.044 174.884 174.900 -0.101 0.000 1.024 45 G CA 0.176 45.221 45.100 -0.093 0.000 0.755 45 G HN 0.563 nan 8.290 nan 0.000 0.507 46 c N 0.564 119.102 118.600 -0.104 0.000 2.604 46 c HA 0.458 5.028 4.570 0.001 0.000 0.396 46 c C 0.817 174.798 174.090 -0.182 0.000 1.282 46 c CA -0.980 55.274 56.329 -0.125 0.000 2.292 46 c CB 0.727 43.159 42.510 -0.130 0.000 2.633 46 c HN 0.518 nan 8.230 nan 0.000 0.620 47 D N 1.540 121.832 120.400 -0.179 0.000 2.350 47 D HA 0.367 5.008 4.640 0.001 0.000 0.249 47 D C 0.017 176.145 176.300 -0.287 0.000 1.119 47 D CA 0.457 54.324 54.000 -0.220 0.000 0.886 47 D CB 0.674 41.371 40.800 -0.172 0.000 1.195 47 D HN 0.337 nan 8.370 nan 0.000 0.437 48 I N 0.965 121.301 120.570 -0.391 0.000 2.750 48 I HA 0.296 4.467 4.170 0.001 0.000 0.308 48 I C 0.342 176.129 176.117 -0.550 0.000 1.016 48 I CA -0.744 60.212 61.300 -0.574 0.000 1.098 48 I CB 1.988 39.409 38.000 -0.965 0.000 1.279 48 I HN 0.116 nan 8.210 nan 0.000 0.454 49 E N 4.120 124.005 120.200 -0.525 0.000 2.220 49 E HA 0.266 4.616 4.350 0.001 0.000 0.256 49 E C -1.852 174.598 176.600 -0.250 0.000 0.881 49 E CA -0.529 55.688 56.400 -0.306 0.000 0.766 49 E CB 1.254 30.853 29.700 -0.169 0.000 1.187 49 E HN 0.445 nan 8.360 nan 0.000 0.419 50 W N 3.632 124.921 121.300 -0.018 0.000 2.335 50 W HA 0.257 4.918 4.660 0.001 0.000 0.306 50 W C 0.658 177.180 176.519 0.005 0.000 1.216 50 W CA -0.588 56.758 57.345 0.002 0.000 1.237 50 W CB 0.934 30.412 29.460 0.029 0.000 1.243 50 W HN 0.206 nan 8.180 nan 0.000 0.493 51 Q N 3.827 123.813 119.800 0.311 0.000 2.607 51 Q HA 0.337 4.678 4.340 0.001 0.000 0.247 51 Q C 0.731 176.818 176.000 0.145 0.000 1.033 51 Q CA -0.045 55.860 55.803 0.169 0.000 0.769 51 Q CB 1.378 30.179 28.738 0.104 0.000 1.169 51 Q HN 0.843 nan 8.270 nan 0.000 0.508 52 G N 2.429 111.297 108.800 0.112 0.000 2.574 52 G HA2 -0.403 3.557 3.960 0.001 0.000 0.301 52 G HA3 -0.403 3.557 3.960 0.001 0.000 0.301 52 G C 0.659 175.588 174.900 0.048 0.000 1.166 52 G CA 0.429 45.565 45.100 0.061 0.000 0.971 52 G HN 0.534 nan 8.290 nan 0.000 0.542 53 K N 1.087 121.518 120.400 0.051 0.000 2.400 53 K HA 0.142 4.462 4.320 0.001 0.000 0.194 53 K C 0.929 177.603 176.600 0.123 0.000 1.033 53 K CA 0.518 56.834 56.287 0.048 0.000 1.021 53 K CB 0.272 32.788 32.500 0.027 0.000 0.808 53 K HN 0.394 nan 8.250 nan 0.000 0.505 54 K N 0.374 120.869 120.400 0.158 0.000 2.123 54 K HA 0.397 4.717 4.320 0.001 0.000 0.248 54 K C -0.168 176.639 176.600 0.344 0.000 0.969 54 K CA -0.681 55.725 56.287 0.198 0.000 0.882 54 K CB 1.903 34.471 32.500 0.112 0.000 1.080 54 K HN -0.025 nan 8.250 nan 0.000 0.441 55 G N 1.527 110.498 108.800 0.284 0.000 2.666 55 G HA2 0.480 4.441 3.960 0.001 0.000 0.303 55 G HA3 0.480 4.441 3.960 0.001 0.000 0.303 55 G C -1.129 173.686 174.900 -0.142 0.000 1.412 55 G CA -0.474 44.696 45.100 0.117 0.000 0.979 55 G HN 0.239 nan 8.290 nan 0.000 0.507 56 I N 3.743 124.200 120.570 -0.189 0.000 2.365 56 I HA 0.390 4.560 4.170 0.001 0.000 0.291 56 I C -1.946 174.013 176.117 -0.264 0.000 1.004 56 I CA -3.798 57.394 61.300 -0.181 0.000 1.311 56 I CB 1.449 39.378 38.000 -0.120 0.000 1.401 56 I HN 0.230 nan 8.210 nan 0.000 0.491 57 P HA 0.230 nan 4.420 nan 0.000 0.298 57 P C -0.792 176.397 177.300 -0.184 0.000 1.314 57 P CA -0.673 62.280 63.100 -0.246 0.000 0.854 57 P CB 0.918 32.463 31.700 -0.259 0.000 1.019 58 N N 3.333 121.930 118.700 -0.172 0.000 2.868 58 N HA 0.123 4.864 4.740 0.001 0.000 0.252 58 N C 1.370 176.830 175.510 -0.084 0.000 1.130 58 N CA -0.396 52.584 53.050 -0.117 0.000 1.026 58 N CB -0.138 38.281 38.487 -0.113 0.000 1.335 58 N HN 0.293 nan 8.380 nan 0.000 0.516 59 L N 1.223 122.407 121.223 -0.066 0.000 1.989 59 L HA -0.202 4.139 4.340 0.001 0.000 0.211 59 L C 2.417 179.314 176.870 0.046 0.000 1.071 59 L CA 1.340 56.181 54.840 0.003 0.000 0.749 59 L CB -0.507 41.581 42.059 0.049 0.000 0.890 59 L HN 0.628 nan 8.230 nan 0.000 0.431 60 E N 0.266 120.480 120.200 0.023 0.000 2.097 60 E HA -0.260 4.090 4.350 0.001 0.000 0.196 60 E C 1.962 178.567 176.600 0.009 0.000 1.000 60 E CA 2.091 58.504 56.400 0.021 0.000 0.804 60 E CB 0.029 29.733 29.700 0.006 0.000 0.740 60 E HN 0.592 nan 8.360 nan 0.000 0.454 61 T N -2.096 112.451 114.554 -0.011 0.000 3.160 61 T HA -0.040 4.310 4.350 0.001 0.000 0.257 61 T C 1.621 176.312 174.700 -0.016 0.000 1.147 61 T CA 0.611 62.699 62.100 -0.020 0.000 1.064 61 T CB -0.590 68.254 68.868 -0.040 0.000 0.949 61 T HN 0.328 nan 8.240 nan 0.000 0.526 62 c N -0.064 118.538 118.600 0.003 0.000 2.969 62 c HA 0.784 5.355 4.570 0.001 0.000 0.260 62 c C 1.590 175.716 174.090 0.061 0.000 1.618 62 c CA -0.886 55.452 56.329 0.016 0.000 1.774 62 c CB -1.261 41.251 42.510 0.004 0.000 3.063 62 c HN 0.667 nan 8.230 nan 0.000 0.506 63 G N 1.585 110.419 108.800 0.056 0.000 2.424 63 G HA2 -0.310 3.650 3.960 0.001 0.000 0.294 63 G HA3 -0.310 3.650 3.960 0.001 0.000 0.294 63 G C -0.303 174.664 174.900 0.111 0.000 0.939 63 G CA 0.852 45.992 45.100 0.066 0.000 1.143 63 G HN 1.109 nan 8.290 nan 0.000 0.507 64 Y N -0.287 120.027 120.300 0.024 0.000 2.316 64 Y HA 0.513 5.064 4.550 0.001 0.000 0.331 64 Y C 0.526 176.465 175.900 0.065 0.000 1.083 64 Y CA -0.882 57.254 58.100 0.060 0.000 1.206 64 Y CB 1.194 39.685 38.460 0.052 0.000 1.195 64 Y HN 0.288 nan 8.280 nan 0.000 0.497 65 Q N 5.974 125.520 119.800 -0.424 0.000 2.466 65 Q HA 0.388 4.728 4.340 0.001 0.000 0.242 65 Q C -1.014 174.752 176.000 -0.390 0.000 1.046 65 Q CA -0.634 55.004 55.803 -0.276 0.000 0.841 65 Q CB 0.639 29.255 28.738 -0.203 0.000 1.193 65 Q HN 0.751 nan 8.270 nan 0.000 0.508 66 V N 3.890 123.784 119.914 -0.033 0.000 2.902 66 V HA -0.230 3.890 4.120 0.001 0.000 0.297 66 V C 1.421 177.518 176.094 0.006 0.000 1.230 66 V CA 1.258 63.664 62.300 0.176 0.000 1.344 66 V CB 0.676 32.625 31.823 0.210 0.000 0.889 66 V HN 0.867 nan 8.190 nan 0.000 0.515 67 R N 2.734 123.273 120.500 0.066 0.000 2.087 67 R HA 0.156 4.497 4.340 0.001 0.000 0.213 67 R C 1.480 177.801 176.300 0.035 0.000 1.137 67 R CA 0.711 56.800 56.100 -0.018 0.000 1.022 67 R CB 0.156 30.442 30.300 -0.022 0.000 0.920 67 R HN 0.763 nan 8.270 nan 0.000 0.451 68 K N -1.472 118.978 120.400 0.084 0.000 2.782 68 K HA 0.111 4.431 4.320 0.001 0.000 0.193 68 K C -0.090 176.552 176.600 0.069 0.000 1.592 68 K CA -0.011 56.312 56.287 0.061 0.000 1.247 68 K CB 0.958 33.488 32.500 0.051 0.000 1.691 68 K HN -0.003 nan 8.250 nan 0.000 0.605 69 Q N 2.188 122.047 119.800 0.097 0.000 2.566 69 Q HA 0.111 4.451 4.340 0.001 0.000 0.221 69 Q C 0.525 176.577 176.000 0.088 0.000 1.195 69 Q CA -0.168 55.684 55.803 0.082 0.000 0.967 69 Q CB 1.391 30.176 28.738 0.078 0.000 1.337 69 Q HN 0.079 nan 8.270 nan 0.000 0.553 70 Q N 0.672 120.513 119.800 0.069 0.000 2.096 70 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 70 Q C 1.324 177.348 176.000 0.040 0.000 0.982 70 Q CA 2.351 58.191 55.803 0.062 0.000 0.850 70 Q CB 0.111 28.875 28.738 0.045 0.000 0.901 70 Q HN 0.614 nan 8.270 nan 0.000 0.422 71 T N -0.206 114.366 114.554 0.031 0.000 2.643 71 T HA -0.164 4.187 4.350 0.001 0.000 0.264 71 T C 1.749 176.455 174.700 0.010 0.000 1.045 71 T CA 1.501 63.611 62.100 0.017 0.000 1.155 71 T CB -0.320 68.558 68.868 0.016 0.000 0.863 71 T HN 0.302 nan 8.240 nan 0.000 0.420 72 R N 0.805 121.317 120.500 0.020 0.000 2.120 72 R HA 0.030 4.370 4.340 0.001 0.000 0.234 72 R C 2.416 178.712 176.300 -0.008 0.000 1.123 72 R CA 1.147 57.255 56.100 0.013 0.000 0.975 72 R CB -0.356 29.962 30.300 0.030 0.000 0.866 72 R HN 0.383 nan 8.270 nan 0.000 0.446 73 A N -0.810 122.016 122.820 0.010 0.000 2.209 73 A HA -0.032 4.289 4.320 0.001 0.000 0.212 73 A C 1.742 179.254 177.584 -0.120 0.000 1.158 73 A CA 1.130 53.141 52.037 -0.044 0.000 0.742 73 A CB -0.072 18.982 19.000 0.090 0.000 0.790 73 A HN 0.278 nan 8.150 nan 0.000 0.472 74 S N -0.625 115.034 115.700 -0.069 0.000 2.572 74 S HA 0.185 4.656 4.470 0.001 0.000 0.228 74 S C 0.619 175.163 174.600 -0.093 0.000 0.963 74 S CA -0.395 57.756 58.200 -0.082 0.000 0.939 74 S CB -0.289 62.887 63.200 -0.041 0.000 0.804 74 S HN 0.760 nan 8.310 nan 0.000 0.480 75 R N -0.216 120.225 120.500 -0.098 0.000 2.888 75 R HA 0.603 4.943 4.340 0.001 0.000 0.264 75 R C -1.247 174.972 176.300 -0.134 0.000 1.045 75 R CA -0.968 55.075 56.100 -0.094 0.000 0.962 75 R CB 0.578 30.850 30.300 -0.046 0.000 1.210 75 R HN 0.044 nan 8.270 nan 0.000 0.479 76 I N 1.921 122.403 120.570 -0.147 0.000 2.328 76 I HA 0.255 4.426 4.170 0.001 0.000 0.287 76 I C -0.311 175.675 176.117 -0.218 0.000 1.012 76 I CA -0.418 60.747 61.300 -0.225 0.000 1.195 76 I CB 1.332 39.142 38.000 -0.317 0.000 1.350 76 I HN 0.709 nan 8.210 nan 0.000 0.464 77 E N 5.387 125.484 120.200 -0.172 0.000 2.156 77 E HA 0.201 4.551 4.350 0.001 0.000 0.279 77 E C -1.256 175.295 176.600 -0.082 0.000 0.965 77 E CA -0.595 55.763 56.400 -0.069 0.000 0.789 77 E CB 1.249 30.966 29.700 0.029 0.000 1.098 77 E HN 0.339 nan 8.360 nan 0.000 0.397 78 W N 2.843 124.194 121.300 0.084 0.000 2.446 78 W HA 0.070 4.730 4.660 0.001 0.000 0.316 78 W C 0.672 177.307 176.519 0.193 0.000 1.376 78 W CA -0.121 57.283 57.345 0.098 0.000 1.300 78 W CB 0.273 29.754 29.460 0.036 0.000 1.351 78 W HN 0.477 nan 8.180 nan 0.000 0.530 79 E N 2.949 123.380 120.200 0.386 0.000 2.166 79 E HA 0.600 4.950 4.350 0.001 0.000 0.275 79 E C -0.481 176.296 176.600 0.295 0.000 0.941 79 E CA -0.916 55.677 56.400 0.321 0.000 0.784 79 E CB 1.182 31.056 29.700 0.290 0.000 1.115 79 E HN 0.448 nan 8.360 nan 0.000 0.399 80 A N 4.828 127.799 122.820 0.252 0.000 2.444 80 A HA 0.165 4.485 4.320 0.001 0.000 0.287 80 A C 1.186 178.891 177.584 0.203 0.000 1.195 80 A CA -0.457 51.702 52.037 0.204 0.000 0.858 80 A CB 0.076 19.170 19.000 0.157 0.000 1.117 80 A HN 0.673 nan 8.150 nan 0.000 0.521 81 V N 3.506 123.538 119.914 0.196 0.000 2.233 81 V HA -0.222 3.899 4.120 0.001 0.000 0.252 81 V C 1.307 177.574 176.094 0.288 0.000 1.063 81 V CA 1.906 64.391 62.300 0.309 0.000 1.032 81 V CB -0.941 30.998 31.823 0.193 0.000 0.645 81 V HN 0.579 nan 8.190 nan 0.000 0.446 82 V N 2.560 122.505 119.914 0.051 0.000 2.389 82 V HA 0.237 4.358 4.120 0.001 0.000 0.264 82 V C -2.253 173.887 176.094 0.077 0.000 1.049 82 V CA -1.706 60.505 62.300 -0.149 0.000 0.932 82 V CB 0.547 32.244 31.823 -0.209 0.000 1.011 82 V HN 0.348 nan 8.190 nan 0.000 0.475 83 P HA -0.042 nan 4.420 nan 0.000 0.260 83 P C 0.850 178.009 177.300 -0.234 0.000 1.172 83 P CA 0.475 63.577 63.100 0.003 0.000 0.760 83 P CB 0.649 32.384 31.700 0.058 0.000 0.773 84 A N 3.671 126.280 122.820 -0.352 0.000 1.958 84 A HA -0.228 4.092 4.320 0.001 0.000 0.221 84 A C 1.979 179.118 177.584 -0.741 0.000 1.178 84 A CA 1.729 53.176 52.037 -0.984 0.000 0.642 84 A CB -1.885 17.010 19.000 -0.174 0.000 0.816 84 A HN 0.714 nan 8.150 nan 0.000 0.453 85 W N 0.329 121.399 121.300 -0.383 0.000 2.321 85 W HA -0.275 4.385 4.660 0.001 0.000 0.306 85 W C 2.346 178.429 176.519 -0.727 0.000 1.217 85 W CA 2.200 59.169 57.345 -0.627 0.000 1.257 85 W CB -0.275 29.052 29.460 -0.222 0.000 1.145 85 W HN 0.499 nan 8.180 nan 0.000 0.509 86 Q N -0.574 119.068 119.800 -0.263 0.000 2.364 86 Q HA -0.195 4.146 4.340 0.001 0.000 0.209 86 Q C 1.255 176.950 176.000 -0.509 0.000 0.977 86 Q CA 1.562 57.157 55.803 -0.346 0.000 0.885 86 Q CB -0.416 28.296 28.738 -0.043 0.000 0.941 86 Q HN 0.500 nan 8.270 nan 0.000 0.464 87 F N -4.565 115.071 119.950 -0.523 0.000 2.724 87 F HA 0.593 5.121 4.527 0.001 0.000 0.310 87 F C 0.815 176.414 175.800 -0.335 0.000 1.107 87 F CA -0.068 57.614 58.000 -0.530 0.000 1.218 87 F CB 0.117 38.685 39.000 -0.720 0.000 1.042 87 F HN -0.100 nan 8.300 nan 0.000 0.540 88 G N 0.186 108.640 108.800 -0.577 0.000 2.599 88 G HA2 -0.030 3.931 3.960 0.001 0.000 0.196 88 G HA3 -0.030 3.931 3.960 0.001 0.000 0.196 88 G C 1.363 175.682 174.900 -0.968 0.000 1.148 88 G CA 0.513 45.345 45.100 -0.448 0.000 0.809 88 G HN 0.503 nan 8.290 nan 0.000 0.764 89 H N 1.806 119.793 119.070 -1.806 0.000 2.518 89 H HA -0.116 4.441 4.556 0.001 0.000 0.292 89 H C 1.727 176.587 175.328 -0.780 0.000 1.068 89 H CA 1.498 56.454 56.048 -1.820 0.000 1.275 89 H CB -0.685 27.815 29.762 -2.102 0.000 1.375 89 H HN 0.588 nan 8.280 nan 0.000 0.563 90 H N 0.046 118.509 119.070 -1.012 0.000 2.551 90 H HA 0.272 4.828 4.556 0.001 0.000 0.266 90 H C 0.736 175.866 175.328 -0.329 0.000 0.964 90 H CA -0.338 55.285 56.048 -0.709 0.000 1.180 90 H CB 0.070 29.467 29.762 -0.608 0.000 1.408 90 H HN 0.144 nan 8.280 nan 0.000 0.563 91 R N 1.083 121.254 120.500 -0.550 0.000 2.801 91 R HA 0.003 4.343 4.340 0.001 0.000 0.273 91 R C 1.541 177.775 176.300 -0.110 0.000 1.080 91 R CA 0.023 55.954 56.100 -0.281 0.000 1.197 91 R CB 0.901 31.067 30.300 -0.224 0.000 1.109 91 R HN 0.314 nan 8.270 nan 0.000 0.535 92 Q N 0.423 120.188 119.800 -0.059 0.000 2.020 92 Q HA -0.161 4.179 4.340 0.001 0.000 0.198 92 Q C 2.331 178.329 176.000 -0.003 0.000 0.974 92 Q CA 2.003 57.793 55.803 -0.023 0.000 0.829 92 Q CB -0.076 28.651 28.738 -0.018 0.000 0.894 92 Q HN 0.906 nan 8.270 nan 0.000 0.433 93 c N -0.532 118.058 118.600 -0.017 0.000 2.403 93 c HA -0.144 4.427 4.570 0.001 0.000 0.277 93 c C 2.296 176.376 174.090 -0.018 0.000 1.248 93 c CA 0.299 56.604 56.329 -0.040 0.000 1.762 93 c CB -1.915 40.544 42.510 -0.084 0.000 2.014 93 c HN 0.709 nan 8.230 nan 0.000 0.486 94 W N 1.414 122.591 121.300 -0.206 0.000 2.467 94 W HA -0.009 4.652 4.660 0.001 0.000 0.275 94 W C 2.261 178.720 176.519 -0.100 0.000 1.239 94 W CA 1.472 58.707 57.345 -0.182 0.000 1.266 94 W CB -0.344 28.995 29.460 -0.201 0.000 1.112 94 W HN 0.474 nan 8.180 nan 0.000 0.576 95 Q N 0.585 120.494 119.800 0.182 0.000 2.046 95 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 95 Q C 2.063 178.093 176.000 0.050 0.000 0.975 95 Q CA 1.618 57.489 55.803 0.113 0.000 0.836 95 Q CB -0.504 28.265 28.738 0.051 0.000 0.896 95 Q HN 0.374 nan 8.270 nan 0.000 0.428 96 K N -0.596 119.811 120.400 0.012 0.000 2.001 96 K HA -0.010 4.311 4.320 0.001 0.000 0.208 96 K C 1.191 177.765 176.600 -0.044 0.000 1.048 96 K CA 1.285 57.562 56.287 -0.016 0.000 0.932 96 K CB 0.027 32.511 32.500 -0.028 0.000 0.715 96 K HN 0.169 nan 8.250 nan 0.000 0.437 97 G N 0.641 109.387 108.800 -0.090 0.000 4.412 97 G HA2 0.445 4.406 3.960 0.001 0.000 0.262 97 G HA3 0.445 4.406 3.960 0.001 0.000 0.262 97 G C 0.221 174.952 174.900 -0.282 0.000 1.142 97 G CA -0.228 44.785 45.100 -0.145 0.000 0.783 97 G HN 0.409 nan 8.290 nan 0.000 0.533 98 G N 1.248 109.821 108.800 -0.379 0.000 2.546 98 G HA2 -0.385 3.575 3.960 0.001 0.000 0.346 98 G HA3 -0.385 3.575 3.960 0.001 0.000 0.346 98 G C 1.291 175.517 174.900 -1.123 0.000 1.334 98 G CA 0.821 45.407 45.100 -0.857 0.000 0.925 98 G HN 0.856 nan 8.290 nan 0.000 0.537 99 R N -0.042 119.648 120.500 -1.351 0.000 2.083 99 R HA -0.099 4.241 4.340 0.001 0.000 0.237 99 R C 2.634 178.584 176.300 -0.584 0.000 1.137 99 R CA 2.209 57.643 56.100 -1.111 0.000 0.951 99 R CB -0.441 29.388 30.300 -0.785 0.000 0.851 99 R HN 0.548 nan 8.270 nan 0.000 0.434 100 K N 0.375 120.542 120.400 -0.387 0.000 2.074 100 K HA -0.176 4.145 4.320 0.001 0.000 0.209 100 K C 2.018 178.483 176.600 -0.225 0.000 1.048 100 K CA 1.729 57.881 56.287 -0.226 0.000 0.926 100 K CB -0.262 32.145 32.500 -0.156 0.000 0.713 100 K HN 0.191 nan 8.250 nan 0.000 0.444 101 N N 0.611 119.147 118.700 -0.274 0.000 2.013 101 N HA -0.174 4.567 4.740 0.001 0.000 0.195 101 N C 1.681 177.047 175.510 -0.240 0.000 1.051 101 N CA 1.636 54.556 53.050 -0.216 0.000 0.851 101 N CB -0.703 37.660 38.487 -0.208 0.000 1.044 101 N HN 0.183 nan 8.380 nan 0.000 0.422 102 c N -0.128 118.241 118.600 -0.385 0.000 2.385 102 c HA -0.111 4.460 4.570 0.001 0.000 0.275 102 c C 3.081 176.935 174.090 -0.394 0.000 1.207 102 c CA 1.444 57.471 56.329 -0.503 0.000 1.760 102 c CB -1.397 40.522 42.510 -0.986 0.000 2.051 102 c HN 0.564 nan 8.230 nan 0.000 0.467 103 S N -0.626 114.868 115.700 -0.343 0.000 2.474 103 S HA -0.140 4.330 4.470 0.001 0.000 0.235 103 S C 1.938 176.571 174.600 0.055 0.000 0.997 103 S CA 1.425 59.655 58.200 0.051 0.000 0.949 103 S CB -0.310 62.956 63.200 0.109 0.000 0.766 103 S HN 0.717 nan 8.310 nan 0.000 0.517 104 K N -0.181 120.204 120.400 -0.026 0.000 2.168 104 K HA 0.131 4.452 4.320 0.001 0.000 0.201 104 K C 0.930 177.534 176.600 0.007 0.000 1.049 104 K CA 1.019 57.304 56.287 -0.002 0.000 0.974 104 K CB 0.010 32.493 32.500 -0.028 0.000 0.792 104 K HN 0.301 nan 8.250 nan 0.000 0.463 105 N N 0.290 118.982 118.700 -0.014 0.000 2.332 105 N HA -0.034 4.706 4.740 0.001 0.000 0.190 105 N C -0.647 174.875 175.510 0.020 0.000 1.117 105 N CA 0.086 53.135 53.050 -0.001 0.000 0.883 105 N CB 0.600 39.076 38.487 -0.019 0.000 1.089 105 N HN 0.052 nan 8.380 nan 0.000 0.480 106 D N 0.893 121.310 120.400 0.029 0.000 2.479 106 D HA 0.041 4.681 4.640 0.001 0.000 0.218 106 D C 1.049 177.433 176.300 0.140 0.000 1.131 106 D CA -0.180 53.863 54.000 0.073 0.000 0.916 106 D CB 0.876 41.714 40.800 0.063 0.000 1.022 106 D HN -0.072 nan 8.370 nan 0.000 0.515 107 Q N 2.636 122.499 119.800 0.105 0.000 2.082 107 Q HA -0.277 4.064 4.340 0.001 0.000 0.211 107 Q C 1.526 177.608 176.000 0.137 0.000 1.002 107 Q CA 1.884 57.754 55.803 0.111 0.000 0.868 107 Q CB -0.086 28.699 28.738 0.078 0.000 0.931 107 Q HN 0.467 nan 8.270 nan 0.000 0.414 108 Q N -0.806 119.073 119.800 0.132 0.000 2.096 108 Q HA -0.200 4.141 4.340 0.001 0.000 0.208 108 Q C 2.035 178.129 176.000 0.157 0.000 0.993 108 Q CA 1.974 57.859 55.803 0.136 0.000 0.862 108 Q CB -0.676 28.139 28.738 0.129 0.000 0.915 108 Q HN 0.558 nan 8.270 nan 0.000 0.416 109 F N 1.362 121.348 119.950 0.060 0.000 2.095 109 F HA -0.216 4.311 4.527 0.001 0.000 0.298 109 F C 2.360 178.212 175.800 0.088 0.000 1.104 109 F CA 1.556 59.612 58.000 0.094 0.000 1.232 109 F CB -0.067 38.993 39.000 0.101 0.000 0.987 109 F HN 0.022 nan 8.300 nan 0.000 0.475 110 R N 0.274 120.958 120.500 0.307 0.000 2.117 110 R HA -0.224 4.116 4.340 0.001 0.000 0.243 110 R C 2.319 178.643 176.300 0.041 0.000 1.143 110 R CA 1.876 58.089 56.100 0.188 0.000 0.968 110 R CB -1.011 29.395 30.300 0.177 0.000 0.863 110 R HN 0.425 nan 8.270 nan 0.000 0.444 111 L N 0.513 121.753 121.223 0.027 0.000 2.027 111 L HA -0.162 4.178 4.340 0.001 0.000 0.206 111 L C 2.443 179.247 176.870 -0.110 0.000 1.074 111 L CA 1.348 56.196 54.840 0.013 0.000 0.745 111 L CB -0.055 42.050 42.059 0.077 0.000 0.898 111 L HN 0.212 nan 8.230 nan 0.000 0.433 112 M N -0.405 118.985 119.600 -0.351 0.000 2.067 112 M HA -0.234 4.246 4.480 0.001 0.000 0.260 112 M C 2.091 178.010 176.300 -0.635 0.000 1.069 112 M CA 2.256 57.018 55.300 -0.898 0.000 1.117 112 M CB -0.598 31.136 32.600 -1.444 0.000 1.334 112 M HN 0.328 nan 8.290 nan 0.000 0.407 113 E N 0.845 120.795 120.200 -0.416 0.000 2.268 113 E HA -0.103 4.248 4.350 0.001 0.000 0.195 113 E C 1.464 178.044 176.600 -0.032 0.000 0.995 113 E CA 1.173 57.450 56.400 -0.204 0.000 0.836 113 E CB -0.218 29.255 29.700 -0.379 0.000 0.763 113 E HN 0.462 nan 8.360 nan 0.000 0.491 114 A N 1.300 124.119 122.820 -0.000 0.000 2.302 114 A HA -0.005 4.316 4.320 0.001 0.000 0.219 114 A C 0.540 178.142 177.584 0.031 0.000 1.243 114 A CA -0.050 52.039 52.037 0.087 0.000 0.856 114 A CB -0.056 18.988 19.000 0.073 0.000 0.893 114 A HN 0.150 nan 8.150 nan 0.000 0.491 115 D N 0.784 121.186 120.400 0.005 0.000 2.348 115 D HA 0.146 4.786 4.640 0.001 0.000 0.259 115 D C 1.042 177.355 176.300 0.021 0.000 1.296 115 D CA -0.001 54.034 54.000 0.060 0.000 0.931 115 D CB 0.336 41.202 40.800 0.111 0.000 1.067 115 D HN 0.332 nan 8.370 nan 0.000 0.503 116 L N 3.627 124.796 121.223 -0.089 0.000 2.450 116 L HA -0.194 4.146 4.340 0.001 0.000 0.225 116 L C 1.850 178.580 176.870 -0.233 0.000 1.145 116 L CA 0.763 55.483 54.840 -0.201 0.000 0.801 116 L CB -0.318 41.562 42.059 -0.299 0.000 0.924 116 L HN 0.513 nan 8.230 nan 0.000 0.447 117 H N -1.657 117.394 119.070 -0.033 0.000 2.535 117 H HA 0.006 4.563 4.556 0.001 0.000 0.273 117 H C 1.465 176.791 175.328 -0.004 0.000 0.983 117 H CA 0.727 56.713 56.048 -0.103 0.000 1.238 117 H CB 0.171 29.698 29.762 -0.391 0.000 1.412 117 H HN 0.319 nan 8.280 nan 0.000 0.562 118 N N 0.213 119.003 118.700 0.150 0.000 2.236 118 N HA 0.062 4.802 4.740 0.001 0.000 0.196 118 N C -0.502 175.076 175.510 0.112 0.000 1.114 118 N CA 0.015 53.147 53.050 0.136 0.000 0.859 118 N CB 0.386 38.954 38.487 0.135 0.000 0.982 118 N HN 0.062 nan 8.380 nan 0.000 0.493 119 L N 0.912 122.198 121.223 0.105 0.000 2.272 119 L HA 0.487 4.828 4.340 0.001 0.000 0.289 119 L C -0.172 176.838 176.870 0.233 0.000 1.032 119 L CA -0.627 54.312 54.840 0.165 0.000 0.810 119 L CB 1.640 43.742 42.059 0.072 0.000 1.205 119 L HN 0.049 nan 8.230 nan 0.000 0.422 120 T N 0.333 115.072 114.554 0.308 0.000 2.909 120 T HA 0.557 4.908 4.350 0.001 0.000 0.299 120 T C -2.949 171.873 174.700 0.204 0.000 1.073 120 T CA -2.220 60.042 62.100 0.271 0.000 0.999 120 T CB 2.273 71.012 68.868 -0.214 0.000 1.098 120 T HN 0.257 nan 8.240 nan 0.000 0.477 121 P HA 0.500 nan 4.420 nan 0.000 0.276 121 P C -0.926 176.232 177.300 -0.237 0.000 1.235 121 P CA -0.100 62.517 63.100 -0.805 0.000 0.772 121 P CB 0.813 32.003 31.700 -0.851 0.000 0.871 122 A N 4.248 126.953 122.820 -0.190 0.000 2.609 122 A HA 0.540 4.861 4.320 0.001 0.000 0.291 122 A C -0.509 177.034 177.584 -0.068 0.000 1.096 122 A CA -0.910 51.144 52.037 0.028 0.000 0.684 122 A CB 0.819 20.033 19.000 0.357 0.000 1.282 122 A HN 0.431 nan 8.150 nan 0.000 0.412 123 I N 2.325 122.852 120.570 -0.071 0.000 2.578 123 I HA 0.102 4.273 4.170 0.001 0.000 0.286 123 I C 1.827 177.883 176.117 -0.102 0.000 1.126 123 I CA 0.719 61.913 61.300 -0.177 0.000 1.380 123 I CB 0.822 38.607 38.000 -0.358 0.000 1.408 123 I HN 0.933 nan 8.210 nan 0.000 0.532 124 G N 4.749 113.497 108.800 -0.087 0.000 2.547 124 G HA2 -0.323 3.638 3.960 0.001 0.000 0.221 124 G HA3 -0.323 3.638 3.960 0.001 0.000 0.221 124 G C 1.402 176.302 174.900 0.001 0.000 1.140 124 G CA 0.939 46.022 45.100 -0.030 0.000 0.760 124 G HN 0.779 nan 8.290 nan 0.000 0.583 125 E N -0.265 119.943 120.200 0.014 0.000 2.118 125 E HA -0.111 4.240 4.350 0.001 0.000 0.195 125 E C 2.644 179.303 176.600 0.099 0.000 0.992 125 E CA 1.118 57.581 56.400 0.104 0.000 0.804 125 E CB -0.084 29.753 29.700 0.229 0.000 0.741 125 E HN 0.317 nan 8.360 nan 0.000 0.458 126 V N 1.724 121.644 119.914 0.010 0.000 2.270 126 V HA -0.269 3.851 4.120 0.001 0.000 0.245 126 V C 2.393 178.429 176.094 -0.097 0.000 1.043 126 V CA 1.955 64.185 62.300 -0.117 0.000 1.014 126 V CB -0.828 30.869 31.823 -0.209 0.000 0.645 126 V HN 0.390 nan 8.190 nan 0.000 0.447 127 N N 0.934 119.606 118.700 -0.047 0.000 2.132 127 N HA -0.168 4.573 4.740 0.001 0.000 0.191 127 N C 1.696 177.189 175.510 -0.029 0.000 1.015 127 N CA 2.207 55.251 53.050 -0.010 0.000 0.864 127 N CB -0.568 37.949 38.487 0.051 0.000 1.006 127 N HN 0.464 nan 8.380 nan 0.000 0.430 128 G N -0.262 108.533 108.800 -0.008 0.000 2.425 128 G HA2 -0.158 3.802 3.960 0.001 0.000 0.213 128 G HA3 -0.158 3.802 3.960 0.001 0.000 0.213 128 G C 1.270 176.159 174.900 -0.018 0.000 1.201 128 G CA 0.654 45.749 45.100 -0.008 0.000 0.799 128 G HN 0.263 nan 8.290 nan 0.000 0.534 129 D N 0.165 120.604 120.400 0.065 0.000 2.133 129 D HA -0.123 4.517 4.640 0.001 0.000 0.195 129 D C 2.361 178.665 176.300 0.007 0.000 0.997 129 D CA 0.646 54.752 54.000 0.178 0.000 0.840 129 D CB -0.193 40.819 40.800 0.353 0.000 0.947 129 D HN 0.185 nan 8.370 nan 0.000 0.452 130 R N 0.770 121.187 120.500 -0.138 0.000 2.148 130 R HA -0.115 4.226 4.340 0.001 0.000 0.227 130 R C 1.302 177.187 176.300 -0.692 0.000 1.103 130 R CA 1.084 56.981 56.100 -0.339 0.000 0.983 130 R CB -0.107 30.042 30.300 -0.251 0.000 0.874 130 R HN 0.084 nan 8.270 nan 0.000 0.451 131 S N 0.490 115.909 115.700 -0.468 0.000 4.138 131 S HA -0.306 4.165 4.470 0.001 0.000 0.574 131 S C 0.526 174.882 174.600 -0.406 0.000 1.895 131 S CA 2.056 59.975 58.200 -0.469 0.000 4.239 131 S CB -1.435 61.346 63.200 -0.699 0.000 0.264 131 S HN 0.800 nan 8.310 nan 0.000 0.489 132 N N 1.221 119.647 118.700 -0.458 0.000 2.197 132 N HA 0.234 4.975 4.740 0.001 0.000 0.228 132 N C -0.281 175.177 175.510 -0.087 0.000 1.212 132 N CA -0.170 52.732 53.050 -0.248 0.000 0.883 132 N CB -0.415 37.880 38.487 -0.321 0.000 1.107 132 N HN 0.344 nan 8.380 nan 0.000 0.519 133 F N 1.878 121.724 119.950 -0.173 0.000 2.496 133 F HA 0.251 4.778 4.527 0.001 0.000 0.344 133 F C 1.145 176.844 175.800 -0.169 0.000 1.155 133 F CA -1.322 56.592 58.000 -0.143 0.000 1.302 133 F CB -0.325 38.623 39.000 -0.086 0.000 1.159 133 F HN -0.102 nan 8.300 nan 0.000 0.595 134 N N 0.807 119.588 118.700 0.134 0.000 2.508 134 N HA 0.218 4.959 4.740 0.001 0.000 0.264 134 N C -0.910 174.639 175.510 0.065 0.000 1.216 134 N CA -0.439 52.650 53.050 0.065 0.000 0.943 134 N CB 0.507 39.048 38.487 0.091 0.000 1.113 134 N HN 0.297 nan 8.380 nan 0.000 0.447 135 F N 0.559 120.613 119.950 0.172 0.000 2.399 135 F HA 0.258 4.785 4.527 0.001 0.000 0.342 135 F C 1.214 177.052 175.800 0.064 0.000 1.106 135 F CA 0.105 58.234 58.000 0.214 0.000 1.196 135 F CB 1.335 40.523 39.000 0.314 0.000 1.163 135 F HN 0.389 nan 8.300 nan 0.000 0.547 136 S N 1.154 117.090 115.700 0.393 0.000 3.642 136 S HA 0.605 5.075 4.470 0.001 0.000 0.312 136 S C -1.574 173.196 174.600 0.284 0.000 1.117 136 S CA -0.528 57.793 58.200 0.200 0.000 1.104 136 S CB 1.559 64.968 63.200 0.349 0.000 1.397 136 S HN 0.725 nan 8.310 nan 0.000 0.756 137 Q N -0.426 119.533 119.800 0.265 0.000 2.574 137 Q HA 0.502 4.842 4.340 0.001 0.000 0.265 137 Q C -2.216 173.903 176.000 0.200 0.000 0.975 137 Q CA -0.862 54.997 55.803 0.093 0.000 0.923 137 Q CB 0.908 29.828 28.738 0.304 0.000 1.518 137 Q HN 0.885 nan 8.270 nan 0.000 0.401 138 W N 0.679 122.059 121.300 0.132 0.000 2.982 138 W HA 0.541 5.202 4.660 0.001 0.000 0.344 138 W C -1.865 174.700 176.519 0.077 0.000 1.215 138 W CA -0.772 56.624 57.345 0.085 0.000 1.182 138 W CB 0.284 29.780 29.460 0.059 0.000 1.437 138 W HN 0.704 nan 8.180 nan 0.000 0.570 139 N N 0.732 119.639 118.700 0.345 0.000 2.483 139 N HA 0.487 5.227 4.740 0.001 0.000 0.269 139 N C 0.685 176.378 175.510 0.304 0.000 1.209 139 N CA 0.814 54.001 53.050 0.228 0.000 0.969 139 N CB 0.985 39.572 38.487 0.165 0.000 1.173 139 N HN 1.075 nan 8.380 nan 0.000 0.475 140 G N -0.273 108.631 108.800 0.172 0.000 2.552 140 G HA2 -0.269 3.691 3.960 0.001 0.000 0.265 140 G HA3 -0.269 3.691 3.960 0.001 0.000 0.265 140 G C -0.807 174.211 174.900 0.196 0.000 1.234 140 G CA -0.410 44.783 45.100 0.155 0.000 0.944 140 G HN 0.496 nan 8.290 nan 0.000 0.568 141 V N 1.159 121.187 119.914 0.190 0.000 2.409 141 V HA 0.603 4.724 4.120 0.001 0.000 0.290 141 V C -0.715 175.506 176.094 0.211 0.000 1.017 141 V CA 0.261 62.685 62.300 0.208 0.000 0.841 141 V CB 1.712 33.601 31.823 0.109 0.000 1.003 141 V HN 0.787 nan 8.190 nan 0.000 0.426 142 D N 3.611 124.216 120.400 0.342 0.000 2.772 142 D HA 0.595 5.235 4.640 0.001 0.000 0.326 142 D C 0.136 176.455 176.300 0.031 0.000 1.207 142 D CA 0.550 54.592 54.000 0.071 0.000 0.777 142 D CB 0.950 41.601 40.800 -0.248 0.000 1.169 142 D HN 0.806 nan 8.370 nan 0.000 0.506 143 G N -0.826 108.019 108.800 0.075 0.000 2.317 143 G HA2 0.286 4.246 3.960 0.001 0.000 0.293 143 G HA3 0.286 4.246 3.960 0.001 0.000 0.293 143 G C -1.679 173.219 174.900 -0.004 0.000 1.287 143 G CA -0.324 44.787 45.100 0.018 0.000 0.850 143 G HN 0.210 nan 8.290 nan 0.000 0.515 144 V N 0.125 119.987 119.914 -0.086 0.000 2.567 144 V HA 0.763 4.884 4.120 0.001 0.000 0.289 144 V C 0.523 176.526 176.094 -0.153 0.000 1.049 144 V CA 0.531 62.754 62.300 -0.129 0.000 0.969 144 V CB 1.235 32.965 31.823 -0.156 0.000 0.995 144 V HN 1.085 nan 8.190 nan 0.000 0.471 145 S N 3.977 119.534 115.700 -0.238 0.000 2.713 145 S HA 0.695 5.166 4.470 0.001 0.000 0.296 145 S C -1.293 172.908 174.600 -0.666 0.000 1.114 145 S CA -0.322 57.754 58.200 -0.206 0.000 0.997 145 S CB 1.054 64.221 63.200 -0.055 0.000 1.249 145 S HN 0.722 nan 8.310 nan 0.000 0.534 146 Y N 0.965 121.192 120.300 -0.121 0.000 2.512 146 Y HA 0.402 4.953 4.550 0.001 0.000 0.326 146 Y C 0.928 176.668 175.900 -0.266 0.000 1.008 146 Y CA -0.028 57.901 58.100 -0.285 0.000 1.139 146 Y CB 0.544 38.824 38.460 -0.301 0.000 1.137 146 Y HN 0.953 nan 8.280 nan 0.000 0.630 147 G N 1.373 110.089 108.800 -0.141 0.000 2.629 147 G HA2 -0.438 3.523 3.960 0.001 0.000 0.313 147 G HA3 -0.438 3.523 3.960 0.001 0.000 0.313 147 G C 1.202 176.090 174.900 -0.020 0.000 1.217 147 G CA 0.795 45.845 45.100 -0.082 0.000 0.994 147 G HN 0.523 nan 8.290 nan 0.000 0.549 148 R N 0.028 120.531 120.500 0.004 0.000 2.323 148 R HA 0.242 4.583 4.340 0.001 0.000 0.198 148 R C 1.109 177.436 176.300 0.045 0.000 0.988 148 R CA 0.635 56.748 56.100 0.022 0.000 1.041 148 R CB -0.726 29.588 30.300 0.023 0.000 0.926 148 R HN 0.558 nan 8.270 nan 0.000 0.476 149 c N 1.363 120.009 118.600 0.078 0.000 2.281 149 c HA 0.207 4.778 4.570 0.001 0.000 0.336 149 c C 0.776 174.926 174.090 0.101 0.000 1.217 149 c CA -0.628 55.769 56.329 0.113 0.000 1.730 149 c CB 0.104 42.740 42.510 0.210 0.000 2.338 149 c HN 0.497 nan 8.230 nan 0.000 0.521 150 E N 3.925 124.157 120.200 0.053 0.000 2.352 150 E HA -0.020 4.331 4.350 0.001 0.000 0.197 150 E C 0.422 177.048 176.600 0.044 0.000 1.224 150 E CA 0.053 56.474 56.400 0.035 0.000 1.118 150 E CB 0.012 29.707 29.700 -0.008 0.000 1.198 150 E HN 0.763 nan 8.360 nan 0.000 0.454 151 M N 0.933 120.602 119.600 0.114 0.000 2.277 151 M HA 0.177 4.658 4.480 0.001 0.000 0.350 151 M C -0.626 175.815 176.300 0.235 0.000 1.180 151 M CA -0.141 55.233 55.300 0.123 0.000 1.103 151 M CB 0.911 33.554 32.600 0.071 0.000 1.577 151 M HN -0.110 nan 8.290 nan 0.000 0.459 152 Q N 2.353 122.268 119.800 0.192 0.000 2.399 152 Q HA 0.771 5.112 4.340 0.001 0.000 0.276 152 Q C -1.673 174.530 176.000 0.339 0.000 1.098 152 Q CA -1.095 54.873 55.803 0.275 0.000 0.827 152 Q CB 3.057 31.996 28.738 0.336 0.000 1.386 152 Q HN 0.624 nan 8.270 nan 0.000 0.443 153 V N 1.900 121.961 119.914 0.245 0.000 2.655 153 V HA 0.287 4.408 4.120 0.001 0.000 0.301 153 V C -1.058 174.938 176.094 -0.163 0.000 1.082 153 V CA -0.930 61.442 62.300 0.121 0.000 0.899 153 V CB 1.929 33.775 31.823 0.039 0.000 1.014 153 V HN 0.682 nan 8.190 nan 0.000 0.429 154 N N 3.307 121.949 118.700 -0.098 0.000 2.425 154 N HA 0.460 5.201 4.740 0.001 0.000 0.268 154 N C 0.278 175.619 175.510 -0.281 0.000 0.991 154 N CA -0.348 52.538 53.050 -0.272 0.000 0.931 154 N CB 1.423 39.711 38.487 -0.333 0.000 1.130 154 N HN 0.522 nan 8.380 nan 0.000 0.493 155 F N 2.054 121.989 119.950 -0.026 0.000 2.317 155 F HA 0.133 4.661 4.527 0.001 0.000 0.293 155 F C 2.319 177.978 175.800 -0.235 0.000 1.085 155 F CA 0.239 58.210 58.000 -0.048 0.000 1.390 155 F CB 0.289 39.333 39.000 0.072 0.000 1.077 155 F HN 0.425 nan 8.300 nan 0.000 0.517 156 K N 0.683 121.081 120.400 -0.004 0.000 1.973 156 K HA -0.175 4.146 4.320 0.001 0.000 0.212 156 K C 1.584 178.063 176.600 -0.202 0.000 1.047 156 K CA 1.515 57.752 56.287 -0.083 0.000 0.937 156 K CB -0.269 32.189 32.500 -0.069 0.000 0.721 156 K HN 0.245 nan 8.250 nan 0.000 0.440 157 Q N 0.839 120.489 119.800 -0.251 0.000 2.452 157 Q HA 0.012 4.353 4.340 0.001 0.000 0.214 157 Q C -0.821 174.927 176.000 -0.420 0.000 0.966 157 Q CA 0.062 55.693 55.803 -0.286 0.000 0.964 157 Q CB -0.029 28.539 28.738 -0.283 0.000 0.992 157 Q HN 0.201 nan 8.270 nan 0.000 0.517 158 R N 1.892 121.975 120.500 -0.696 0.000 2.828 158 R HA -0.233 4.107 4.340 0.001 0.000 0.233 158 R C -0.629 175.124 176.300 -0.912 0.000 0.821 158 R CA 0.914 56.095 56.100 -1.532 0.000 0.563 158 R CB -1.991 27.666 30.300 -1.072 0.000 1.117 158 R HN 0.327 nan 8.270 nan 0.000 0.508 159 K N -1.653 118.474 120.400 -0.456 0.000 2.551 159 K HA 0.662 4.983 4.320 0.001 0.000 0.269 159 K C -1.240 175.556 176.600 0.326 0.000 0.949 159 K CA -1.106 55.214 56.287 0.055 0.000 0.849 159 K CB 2.446 34.954 32.500 0.013 0.000 1.411 159 K HN 0.026 nan 8.250 nan 0.000 0.432 160 V N 2.004 122.213 119.914 0.491 0.000 2.686 160 V HA 0.498 4.619 4.120 0.001 0.000 0.306 160 V C -1.249 175.177 176.094 0.554 0.000 1.065 160 V CA -0.859 61.791 62.300 0.583 0.000 0.894 160 V CB 1.809 33.873 31.823 0.400 0.000 1.004 160 V HN 0.988 nan 8.190 nan 0.000 0.424 161 M N 10.330 130.057 119.600 0.211 0.000 2.077 161 M HA 0.572 5.052 4.480 0.001 0.000 0.348 161 M C -2.596 173.702 176.300 -0.004 0.000 1.252 161 M CA -1.552 53.632 55.300 -0.194 0.000 1.096 161 M CB 1.495 33.377 32.600 -1.196 0.000 1.568 161 M HN 0.615 nan 8.290 nan 0.000 0.456 162 P HA 0.453 nan 4.420 nan 0.000 0.284 162 P C -2.949 174.227 177.300 -0.206 0.000 1.258 162 P CA -1.641 61.455 63.100 -0.006 0.000 0.824 162 P CB 0.573 32.262 31.700 -0.019 0.000 1.038 163 P HA -0.026 nan 4.420 nan 0.000 0.269 163 P C 0.565 177.632 177.300 -0.387 0.000 1.215 163 P CA 0.204 63.174 63.100 -0.216 0.000 0.780 163 P CB 0.716 32.344 31.700 -0.120 0.000 0.898 164 D N 2.432 122.617 120.400 -0.359 0.000 2.191 164 D HA -0.235 4.406 4.640 0.001 0.000 0.190 164 D C 1.938 177.960 176.300 -0.464 0.000 1.007 164 D CA 1.921 55.654 54.000 -0.445 0.000 0.865 164 D CB -0.251 40.511 40.800 -0.063 0.000 0.929 164 D HN 0.602 nan 8.370 nan 0.000 0.447 165 R N 1.001 121.323 120.500 -0.297 0.000 2.170 165 R HA -0.051 4.289 4.340 0.001 0.000 0.242 165 R C 2.027 178.061 176.300 -0.443 0.000 1.145 165 R CA 1.783 57.716 56.100 -0.279 0.000 0.984 165 R CB -0.311 29.859 30.300 -0.216 0.000 0.869 165 R HN 0.152 nan 8.270 nan 0.000 0.455 166 A N 1.069 123.535 122.820 -0.591 0.000 1.997 166 A HA 0.139 4.460 4.320 0.001 0.000 0.212 166 A C 2.007 179.264 177.584 -0.544 0.000 1.178 166 A CA 0.141 51.722 52.037 -0.760 0.000 0.698 166 A CB -0.123 18.409 19.000 -0.781 0.000 0.842 166 A HN 0.275 nan 8.150 nan 0.000 0.458 167 R N -0.188 119.811 120.500 -0.834 0.000 2.159 167 R HA -0.234 4.107 4.340 0.001 0.000 0.249 167 R C 2.272 178.312 176.300 -0.434 0.000 1.136 167 R CA 1.709 57.140 56.100 -1.116 0.000 0.951 167 R CB -0.914 28.023 30.300 -2.272 0.000 0.876 167 R HN 0.519 nan 8.270 nan 0.000 0.440 168 G N -0.256 108.366 108.800 -0.296 0.000 2.480 168 G HA2 -0.327 3.634 3.960 0.001 0.000 0.216 168 G HA3 -0.327 3.634 3.960 0.001 0.000 0.216 168 G C 1.428 176.403 174.900 0.125 0.000 1.200 168 G CA 1.016 46.154 45.100 0.064 0.000 0.782 168 G HN 0.387 nan 8.290 nan 0.000 0.554 169 S N -0.354 115.422 115.700 0.126 0.000 2.481 169 S HA 0.081 4.551 4.470 0.001 0.000 0.231 169 S C 2.293 177.070 174.600 0.296 0.000 0.996 169 S CA 0.433 58.767 58.200 0.223 0.000 0.942 169 S CB -0.241 63.148 63.200 0.315 0.000 0.768 169 S HN 0.366 nan 8.310 nan 0.000 0.520 170 I N 1.408 122.163 120.570 0.309 0.000 2.072 170 I HA -0.161 4.009 4.170 0.001 0.000 0.235 170 I C 2.792 179.153 176.117 0.408 0.000 1.058 170 I CA 1.228 62.748 61.300 0.367 0.000 1.320 170 I CB -0.634 37.494 38.000 0.213 0.000 1.047 170 I HN 0.355 nan 8.210 nan 0.000 0.397 171 A N 0.606 123.648 122.820 0.369 0.000 1.903 171 A HA -0.289 4.032 4.320 0.001 0.000 0.219 171 A C 2.331 180.011 177.584 0.160 0.000 1.191 171 A CA 2.000 54.205 52.037 0.281 0.000 0.638 171 A CB -0.842 18.330 19.000 0.288 0.000 0.823 171 A HN 0.374 nan 8.150 nan 0.000 0.451 172 R N -1.229 119.353 120.500 0.137 0.000 2.193 172 R HA -0.084 4.257 4.340 0.001 0.000 0.229 172 R C 2.070 178.400 176.300 0.050 0.000 1.110 172 R CA 1.629 57.751 56.100 0.036 0.000 0.988 172 R CB -0.464 29.907 30.300 0.119 0.000 0.871 172 R HN 0.611 nan 8.270 nan 0.000 0.458 173 T N -0.461 114.200 114.554 0.178 0.000 2.809 173 T HA -0.084 4.266 4.350 0.001 0.000 0.260 173 T C 1.315 176.176 174.700 0.268 0.000 1.039 173 T CA 0.909 63.144 62.100 0.224 0.000 1.141 173 T CB -0.292 68.714 68.868 0.231 0.000 0.869 173 T HN 0.217 nan 8.240 nan 0.000 0.437 174 Y N 0.799 121.198 120.300 0.165 0.000 2.333 174 Y HA -0.038 4.512 4.550 0.001 0.000 0.290 174 Y C 2.000 177.889 175.900 -0.018 0.000 1.144 174 Y CA 0.447 58.642 58.100 0.159 0.000 1.228 174 Y CB -0.178 38.396 38.460 0.191 0.000 0.985 174 Y HN 0.095 nan 8.280 nan 0.000 0.542 175 L N -1.652 119.526 121.223 -0.075 0.000 2.068 175 L HA -0.196 4.144 4.340 0.001 0.000 0.204 175 L C 2.165 178.855 176.870 -0.300 0.000 1.076 175 L CA 1.598 56.138 54.840 -0.500 0.000 0.753 175 L CB -1.516 39.622 42.059 -1.535 0.000 0.910 175 L HN 0.313 nan 8.230 nan 0.000 0.439 176 Y N -0.808 119.342 120.300 -0.250 0.000 2.181 176 Y HA -0.273 4.278 4.550 0.001 0.000 0.288 176 Y C 2.430 178.375 175.900 0.076 0.000 1.146 176 Y CA 1.706 59.859 58.100 0.088 0.000 1.164 176 Y CB -0.067 38.443 38.460 0.083 0.000 0.982 176 Y HN 0.069 nan 8.280 nan 0.000 0.515 177 M N -0.585 119.003 119.600 -0.020 0.000 2.132 177 M HA -0.174 4.307 4.480 0.001 0.000 0.263 177 M C 2.581 178.817 176.300 -0.106 0.000 1.065 177 M CA 1.694 57.009 55.300 0.024 0.000 1.122 177 M CB -1.479 31.297 32.600 0.292 0.000 1.365 177 M HN 0.385 nan 8.290 nan 0.000 0.411 178 S N 0.174 115.609 115.700 -0.442 0.000 2.353 178 S HA -0.250 4.221 4.470 0.001 0.000 0.222 178 S C 1.971 176.257 174.600 -0.523 0.000 1.035 178 S CA 2.051 59.645 58.200 -1.011 0.000 1.025 178 S CB -0.168 62.686 63.200 -0.577 0.000 0.902 178 S HN 0.582 nan 8.310 nan 0.000 0.440 179 Q N 0.258 119.896 119.800 -0.270 0.000 1.990 179 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 179 Q C 2.096 177.950 176.000 -0.242 0.000 0.980 179 Q CA 1.982 57.687 55.803 -0.163 0.000 0.832 179 Q CB -0.395 28.351 28.738 0.012 0.000 0.897 179 Q HN 0.629 nan 8.270 nan 0.000 0.427 180 E N -0.834 119.120 120.200 -0.410 0.000 2.204 180 E HA -0.179 4.172 4.350 0.001 0.000 0.195 180 E C 0.330 176.498 176.600 -0.719 0.000 0.990 180 E CA 1.316 57.337 56.400 -0.631 0.000 0.821 180 E CB 0.021 29.081 29.700 -1.067 0.000 0.750 180 E HN 0.596 nan 8.360 nan 0.000 0.477 181 Y N -1.078 119.130 120.300 -0.153 0.000 2.641 181 Y HA 0.374 4.924 4.550 0.001 0.000 0.248 181 Y C 0.640 176.602 175.900 0.104 0.000 1.170 181 Y CA -0.193 57.903 58.100 -0.007 0.000 1.201 181 Y CB 1.148 39.622 38.460 0.024 0.000 1.232 181 Y HN 0.064 nan 8.280 nan 0.000 0.537 182 G N 2.150 110.982 108.800 0.053 0.000 2.222 182 G HA2 -0.224 3.737 3.960 0.001 0.000 0.234 182 G HA3 -0.224 3.737 3.960 0.001 0.000 0.234 182 G C -0.592 174.414 174.900 0.177 0.000 0.698 182 G CA 0.663 45.783 45.100 0.033 0.000 1.094 182 G HN 0.488 nan 8.290 nan 0.000 0.316 183 F N -1.303 118.669 119.950 0.035 0.000 2.665 183 F HA 0.744 5.272 4.527 0.001 0.000 0.308 183 F C -0.444 175.369 175.800 0.022 0.000 1.112 183 F CA -1.644 56.360 58.000 0.007 0.000 0.972 183 F CB 0.967 39.986 39.000 0.032 0.000 1.295 183 F HN 0.372 nan 8.300 nan 0.000 0.440 184 Q N 2.063 121.907 119.800 0.074 0.000 2.199 184 Q HA 0.753 5.093 4.340 0.001 0.000 0.232 184 Q C -1.225 174.844 176.000 0.115 0.000 0.969 184 Q CA -1.066 54.743 55.803 0.011 0.000 0.925 184 Q CB 2.294 31.046 28.738 0.023 0.000 1.198 184 Q HN 0.685 nan 8.270 nan 0.000 0.494 185 L N 0.623 121.890 121.223 0.072 0.000 2.346 185 L HA 0.420 4.761 4.340 0.001 0.000 0.274 185 L C 0.270 177.187 176.870 0.078 0.000 1.007 185 L CA -0.859 54.057 54.840 0.127 0.000 0.818 185 L CB 1.896 44.016 42.059 0.102 0.000 1.284 185 L HN 0.774 nan 8.230 nan 0.000 0.424 186 S N 1.425 117.174 115.700 0.082 0.000 2.611 186 S HA 0.046 4.516 4.470 0.001 0.000 0.252 186 S C 0.945 175.561 174.600 0.026 0.000 1.369 186 S CA -0.157 58.073 58.200 0.051 0.000 0.975 186 S CB 0.623 63.852 63.200 0.049 0.000 0.937 186 S HN 0.663 nan 8.310 nan 0.000 0.584 187 K N 0.090 120.500 120.400 0.017 0.000 2.002 187 K HA -0.140 4.180 4.320 0.001 0.000 0.209 187 K C 2.577 179.175 176.600 -0.004 0.000 1.048 187 K CA 1.542 57.833 56.287 0.007 0.000 0.930 187 K CB -0.369 32.136 32.500 0.007 0.000 0.714 187 K HN 0.567 nan 8.250 nan 0.000 0.438 188 Q N 0.571 120.367 119.800 -0.006 0.000 2.096 188 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 188 Q C 2.219 178.187 176.000 -0.053 0.000 0.982 188 Q CA 1.531 57.320 55.803 -0.023 0.000 0.850 188 Q CB 0.131 28.861 28.738 -0.013 0.000 0.901 188 Q HN 0.337 nan 8.270 nan 0.000 0.422 189 Q N -0.114 119.662 119.800 -0.040 0.000 2.083 189 Q HA -0.174 4.166 4.340 0.001 0.000 0.198 189 Q C 1.937 177.885 176.000 -0.087 0.000 0.969 189 Q CA 1.298 57.056 55.803 -0.076 0.000 0.838 189 Q CB -0.123 28.607 28.738 -0.014 0.000 0.900 189 Q HN 0.352 nan 8.270 nan 0.000 0.436 190 Q N 0.795 120.574 119.800 -0.035 0.000 2.079 190 Q HA -0.151 4.189 4.340 0.001 0.000 0.200 190 Q C 1.934 177.910 176.000 -0.040 0.000 0.974 190 Q CA 1.521 57.309 55.803 -0.026 0.000 0.840 190 Q CB 0.056 28.793 28.738 -0.002 0.000 0.898 190 Q HN 0.335 nan 8.270 nan 0.000 0.430 191 Q N -0.101 119.673 119.800 -0.043 0.000 1.948 191 Q HA -0.207 4.133 4.340 0.001 0.000 0.205 191 Q C 2.207 178.159 176.000 -0.081 0.000 0.992 191 Q CA 1.726 57.505 55.803 -0.041 0.000 0.849 191 Q CB -0.529 28.188 28.738 -0.035 0.000 0.918 191 Q HN 0.474 nan 8.270 nan 0.000 0.421 192 L N 0.395 121.524 121.223 -0.155 0.000 2.010 192 L HA -0.315 4.025 4.340 0.001 0.000 0.219 192 L C 2.357 179.022 176.870 -0.342 0.000 1.077 192 L CA 1.780 56.432 54.840 -0.313 0.000 0.773 192 L CB -0.324 41.453 42.059 -0.469 0.000 0.892 192 L HN 0.317 nan 8.230 nan 0.000 0.436 193 M N -1.113 118.332 119.600 -0.258 0.000 2.065 193 M HA -0.274 4.207 4.480 0.001 0.000 0.259 193 M C 2.416 178.736 176.300 0.033 0.000 1.069 193 M CA 1.964 57.201 55.300 -0.105 0.000 1.110 193 M CB -1.417 31.138 32.600 -0.075 0.000 1.328 193 M HN 0.391 nan 8.290 nan 0.000 0.405 194 Q N -0.088 119.719 119.800 0.013 0.000 2.133 194 Q HA -0.165 4.176 4.340 0.001 0.000 0.208 194 Q C 2.007 178.065 176.000 0.097 0.000 0.991 194 Q CA 2.754 58.593 55.803 0.061 0.000 0.867 194 Q CB -0.263 28.501 28.738 0.044 0.000 0.911 194 Q HN 0.559 nan 8.270 nan 0.000 0.417 195 A N -1.288 121.581 122.820 0.082 0.000 1.874 195 A HA -0.138 4.182 4.320 0.001 0.000 0.214 195 A C 1.637 179.390 177.584 0.282 0.000 1.189 195 A CA 1.075 53.191 52.037 0.132 0.000 0.615 195 A CB -1.018 18.035 19.000 0.088 0.000 0.830 195 A HN 0.587 nan 8.150 nan 0.000 0.443 196 W N 1.228 122.599 121.300 0.120 0.000 2.350 196 W HA -0.149 4.511 4.660 0.001 0.000 0.289 196 W C 2.287 178.942 176.519 0.226 0.000 1.215 196 W CA 0.985 58.461 57.345 0.218 0.000 1.236 196 W CB -0.708 28.824 29.460 0.121 0.000 1.130 196 W HN 0.522 nan 8.180 nan 0.000 0.541 197 N N 0.966 119.879 118.700 0.356 0.000 2.043 197 N HA -0.191 4.550 4.740 0.001 0.000 0.193 197 N C 1.641 177.266 175.510 0.191 0.000 1.037 197 N CA 1.828 55.026 53.050 0.247 0.000 0.851 197 N CB -0.262 38.338 38.487 0.188 0.000 1.027 197 N HN -0.031 nan 8.380 nan 0.000 0.422 198 K N 0.474 120.968 120.400 0.157 0.000 2.044 198 K HA 0.023 4.344 4.320 0.001 0.000 0.210 198 K C 2.059 178.675 176.600 0.026 0.000 1.049 198 K CA 1.697 58.038 56.287 0.089 0.000 0.927 198 K CB -0.414 32.133 32.500 0.078 0.000 0.713 198 K HN 0.158 nan 8.250 nan 0.000 0.443 199 S N -0.953 114.750 115.700 0.005 0.000 2.562 199 S HA 0.033 4.503 4.470 0.001 0.000 0.221 199 S C -0.183 174.035 174.600 -0.636 0.000 0.975 199 S CA 0.297 58.334 58.200 -0.273 0.000 0.918 199 S CB 0.006 63.023 63.200 -0.304 0.000 0.772 199 S HN 0.238 nan 8.310 nan 0.000 0.531 200 Y N 1.854 122.162 120.300 0.013 0.000 2.470 200 Y HA 0.315 4.865 4.550 0.001 0.000 0.352 200 Y C -2.571 173.329 175.900 0.000 0.000 0.967 200 Y CA -2.708 55.373 58.100 -0.033 0.000 1.121 200 Y CB 0.337 38.731 38.460 -0.110 0.000 1.149 200 Y HN 0.066 nan 8.280 nan 0.000 0.641 201 P HA -0.049 nan 4.420 nan 0.000 0.267 201 P C 0.400 177.740 177.300 0.068 0.000 1.201 201 P CA 0.266 63.403 63.100 0.062 0.000 0.775 201 P CB 1.470 33.185 31.700 0.025 0.000 0.854 202 V N -0.239 119.713 119.914 0.063 0.000 3.032 202 V HA 0.134 4.254 4.120 0.001 0.000 0.307 202 V C 0.274 176.392 176.094 0.039 0.000 1.097 202 V CA 0.031 62.360 62.300 0.049 0.000 1.191 202 V CB -0.250 31.593 31.823 0.034 0.000 0.964 202 V HN 0.712 nan 8.190 nan 0.000 0.494 203 D N 1.171 121.595 120.400 0.040 0.000 2.650 203 D HA 0.272 4.913 4.640 0.001 0.000 0.255 203 D C 0.842 177.169 176.300 0.045 0.000 1.135 203 D CA -0.162 53.869 54.000 0.052 0.000 1.099 203 D CB 0.971 41.819 40.800 0.081 0.000 1.273 203 D HN 0.635 nan 8.370 nan 0.000 0.628 204 E N -0.832 119.412 120.200 0.072 0.000 2.077 204 E HA -0.150 4.201 4.350 0.001 0.000 0.193 204 E C 1.475 178.128 176.600 0.089 0.000 0.989 204 E CA 0.836 57.280 56.400 0.073 0.000 0.800 204 E CB -0.064 29.692 29.700 0.093 0.000 0.746 204 E HN 0.634 nan 8.360 nan 0.000 0.452 205 W N 1.689 122.935 121.300 -0.090 0.000 2.355 205 W HA -0.232 4.428 4.660 0.001 0.000 0.309 205 W C 1.944 178.347 176.519 -0.193 0.000 1.206 205 W CA 1.601 58.809 57.345 -0.228 0.000 1.284 205 W CB -0.142 29.034 29.460 -0.473 0.000 1.145 205 W HN 0.149 nan 8.180 nan 0.000 0.502 206 E N 0.239 120.238 120.200 -0.335 0.000 2.097 206 E HA -0.279 4.072 4.350 0.001 0.000 0.196 206 E C 2.109 178.501 176.600 -0.347 0.000 1.000 206 E CA 2.881 59.054 56.400 -0.378 0.000 0.804 206 E CB -0.634 29.002 29.700 -0.106 0.000 0.740 206 E HN 0.208 nan 8.360 nan 0.000 0.454 207 c N -0.104 118.369 118.600 -0.211 0.000 2.486 207 c HA -0.004 4.567 4.570 0.001 0.000 0.279 207 c C 2.757 176.724 174.090 -0.205 0.000 1.302 207 c CA 0.931 57.172 56.329 -0.146 0.000 1.720 207 c CB -1.065 41.408 42.510 -0.062 0.000 2.030 207 c HN 0.538 nan 8.230 nan 0.000 0.490 208 T N 0.848 115.255 114.554 -0.246 0.000 2.684 208 T HA -0.219 4.132 4.350 0.001 0.000 0.267 208 T C 2.064 176.480 174.700 -0.474 0.000 1.036 208 T CA 1.494 63.453 62.100 -0.235 0.000 1.148 208 T CB -0.374 68.454 68.868 -0.066 0.000 0.863 208 T HN 0.556 nan 8.240 nan 0.000 0.436 209 R N 0.932 120.816 120.500 -1.028 0.000 2.105 209 R HA -0.170 4.171 4.340 0.001 0.000 0.239 209 R C 2.126 178.106 176.300 -0.533 0.000 1.135 209 R CA 2.113 57.516 56.100 -1.161 0.000 0.967 209 R CB -0.435 28.833 30.300 -1.721 0.000 0.861 209 R HN 0.413 nan 8.270 nan 0.000 0.442 210 D N 0.185 120.362 120.400 -0.372 0.000 2.123 210 D HA -0.151 4.490 4.640 0.001 0.000 0.200 210 D C 1.401 177.619 176.300 -0.137 0.000 0.976 210 D CA 1.422 55.329 54.000 -0.156 0.000 0.831 210 D CB -0.081 40.687 40.800 -0.054 0.000 0.974 210 D HN 0.176 nan 8.370 nan 0.000 0.469 211 D N 0.042 120.377 120.400 -0.109 0.000 2.106 211 D HA -0.154 4.487 4.640 0.001 0.000 0.191 211 D C 2.211 178.428 176.300 -0.137 0.000 0.997 211 D CA 0.853 54.819 54.000 -0.057 0.000 0.834 211 D CB -0.216 40.576 40.800 -0.012 0.000 0.956 211 D HN 0.277 nan 8.370 nan 0.000 0.448 212 R N 0.266 120.676 120.500 -0.150 0.000 2.170 212 R HA -0.088 4.252 4.340 0.001 0.000 0.242 212 R C 2.445 178.643 176.300 -0.170 0.000 1.145 212 R CA 0.697 56.715 56.100 -0.136 0.000 0.984 212 R CB -0.179 30.046 30.300 -0.125 0.000 0.869 212 R HN 0.332 nan 8.270 nan 0.000 0.455 213 I N -0.063 120.367 120.570 -0.234 0.000 2.500 213 I HA -0.103 4.068 4.170 0.001 0.000 0.252 213 I C 2.141 178.099 176.117 -0.265 0.000 1.142 213 I CA 0.777 61.898 61.300 -0.299 0.000 1.451 213 I CB -0.350 37.341 38.000 -0.515 0.000 1.093 213 I HN 0.131 nan 8.210 nan 0.000 0.430 214 A N 0.441 123.072 122.820 -0.314 0.000 2.238 214 A HA -0.101 4.219 4.320 0.001 0.000 0.208 214 A C 2.218 179.684 177.584 -0.196 0.000 1.177 214 A CA 0.739 52.551 52.037 -0.375 0.000 0.804 214 A CB -0.302 18.029 19.000 -1.115 0.000 0.823 214 A HN 0.326 nan 8.150 nan 0.000 0.482 215 K N -0.513 119.800 120.400 -0.145 0.000 2.354 215 K HA 0.275 4.595 4.320 0.001 0.000 0.194 215 K C 1.123 177.682 176.600 -0.069 0.000 1.045 215 K CA 0.303 56.544 56.287 -0.077 0.000 1.026 215 K CB 0.081 32.546 32.500 -0.059 0.000 0.866 215 K HN 0.450 nan 8.250 nan 0.000 0.530 216 I N 0.003 120.516 120.570 -0.094 0.000 3.039 216 I HA -0.034 4.137 4.170 0.001 0.000 0.270 216 I C 1.753 177.827 176.117 -0.072 0.000 1.150 216 I CA 0.531 61.781 61.300 -0.083 0.000 1.448 216 I CB 0.030 37.967 38.000 -0.105 0.000 1.197 216 I HN 0.166 nan 8.210 nan 0.000 0.450 217 Q N 0.500 120.250 119.800 -0.084 0.000 2.392 217 Q HA 0.167 4.507 4.340 0.001 0.000 0.219 217 Q C 1.352 177.347 176.000 -0.009 0.000 0.895 217 Q CA 0.730 56.507 55.803 -0.043 0.000 0.929 217 Q CB 1.016 29.728 28.738 -0.044 0.000 1.077 217 Q HN 0.638 nan 8.270 nan 0.000 0.532 218 G N 2.240 111.024 108.800 -0.026 0.000 2.176 218 G HA2 -0.213 3.748 3.960 0.001 0.000 0.232 218 G HA3 -0.213 3.748 3.960 0.001 0.000 0.232 218 G C -0.111 174.808 174.900 0.032 0.000 0.986 218 G CA 0.328 45.428 45.100 0.001 0.000 0.643 218 G HN 0.421 nan 8.290 nan 0.000 0.522 219 N N -0.661 118.065 118.700 0.042 0.000 2.455 219 N HA 0.536 5.276 4.740 0.001 0.000 0.278 219 N C -1.251 174.294 175.510 0.057 0.000 1.291 219 N CA -0.800 52.312 53.050 0.104 0.000 0.780 219 N CB 1.143 39.716 38.487 0.143 0.000 1.520 219 N HN 0.201 nan 8.380 nan 0.000 0.486 220 H N -0.298 118.790 119.070 0.030 0.000 2.710 220 H HA 0.262 4.818 4.556 0.001 0.000 0.361 220 H C -0.673 174.484 175.328 -0.285 0.000 1.175 220 H CA -0.632 55.374 56.048 -0.070 0.000 1.206 220 H CB 1.994 31.728 29.762 -0.047 0.000 1.750 220 H HN 0.649 nan 8.280 nan 0.000 0.553 221 N N 2.396 120.885 118.700 -0.353 0.000 2.602 221 N HA 0.090 4.831 4.740 0.001 0.000 0.238 221 N C -1.931 173.576 175.510 -0.004 0.000 1.084 221 N CA -1.701 51.100 53.050 -0.414 0.000 0.952 221 N CB 0.912 39.019 38.487 -0.632 0.000 1.244 221 N HN 0.223 nan 8.380 nan 0.000 0.512 222 P HA -0.264 nan 4.420 nan 0.000 0.221 222 P C 0.537 177.791 177.300 -0.076 0.000 1.160 222 P CA 1.663 64.719 63.100 -0.074 0.000 0.933 222 P CB 0.022 31.589 31.700 -0.221 0.000 0.793 223 F N -1.486 118.479 119.950 0.026 0.000 2.161 223 F HA -0.172 4.355 4.527 0.001 0.000 0.300 223 F C 2.371 178.181 175.800 0.016 0.000 1.089 223 F CA 1.008 59.028 58.000 0.033 0.000 1.282 223 F CB -1.707 37.334 39.000 0.068 0.000 1.010 223 F HN -0.200 nan 8.300 nan 0.000 0.485 224 V N -0.364 119.663 119.914 0.189 0.000 2.244 224 V HA -0.267 3.854 4.120 0.001 0.000 0.244 224 V C 2.372 178.493 176.094 0.045 0.000 1.042 224 V CA 1.729 64.084 62.300 0.092 0.000 1.006 224 V CB -0.819 31.026 31.823 0.037 0.000 0.641 224 V HN 0.308 nan 8.190 nan 0.000 0.446 225 Q N -0.276 119.536 119.800 0.021 0.000 1.978 225 Q HA -0.362 3.978 4.340 0.001 0.000 0.211 225 Q C 2.400 178.385 176.000 -0.025 0.000 1.013 225 Q CA 2.604 58.395 55.803 -0.020 0.000 0.869 225 Q CB -0.480 28.212 28.738 -0.077 0.000 0.953 225 Q HN 0.650 nan 8.270 nan 0.000 0.415 226 Q N 0.077 119.855 119.800 -0.037 0.000 2.045 226 Q HA -0.299 4.042 4.340 0.001 0.000 0.215 226 Q C 2.167 178.164 176.000 -0.005 0.000 1.026 226 Q CA 2.419 58.201 55.803 -0.035 0.000 0.885 226 Q CB -0.498 28.210 28.738 -0.050 0.000 0.984 226 Q HN 0.279 nan 8.270 nan 0.000 0.414 227 S N -0.795 114.922 115.700 0.028 0.000 2.400 227 S HA -0.135 4.336 4.470 0.001 0.000 0.232 227 S C 1.281 175.893 174.600 0.020 0.000 1.025 227 S CA 1.080 59.303 58.200 0.038 0.000 0.993 227 S CB -0.333 62.909 63.200 0.070 0.000 0.808 227 S HN 0.595 nan 8.310 nan 0.000 0.478 228 c N 2.531 121.137 118.600 0.010 0.000 2.980 228 c HA 0.384 4.954 4.570 0.001 0.000 0.486 228 c C 0.619 174.704 174.090 -0.007 0.000 1.258 228 c CA -0.488 55.841 56.329 0.000 0.000 1.481 228 c CB -2.391 40.114 42.510 -0.008 0.000 1.742 228 c HN 0.487 nan 8.230 nan 0.000 0.617 229 Q N -1.040 118.758 119.800 -0.004 0.000 2.668 229 Q HA 0.383 4.723 4.340 0.001 0.000 0.298 229 Q C 0.380 176.379 176.000 -0.002 0.000 1.071 229 Q CA -0.303 55.495 55.803 -0.008 0.000 0.789 229 Q CB 1.114 29.844 28.738 -0.013 0.000 1.497 229 Q HN 0.207 nan 8.270 nan 0.000 0.460 230 T N 1.053 115.604 114.554 -0.004 0.000 3.341 230 T HA 0.241 4.592 4.350 0.001 0.000 0.234 230 T C -0.356 174.343 174.700 -0.002 0.000 0.890 230 T CA -0.056 62.043 62.100 -0.002 0.000 0.952 230 T CB -0.581 68.285 68.868 -0.003 0.000 1.146 230 T HN 0.526 nan 8.240 nan 0.000 0.591 231 Q N 0.000 119.800 119.800 0.000 0.000 2.315 231 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 231 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 231 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 231 Q HN 0.000 nan 8.270 nan 0.000 0.481