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 1yzv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLLKHYGSC KTAFFCCDIQ EKFMGRIANS ANCVFVANRF AGLHTALGTA DATA SEQUENCE HSVYIVTEQY PKGLGATSAD IRLPPDAHVF SKKRFAMLVP QVMPLVDLPE DATA SEQUENCE VEQVVLWGFE THVCILQTAA ALLDMKKKVV IAVDGCGSQS QGDHCTAIQL DATA SEQUENCE MQSWSGDGCY ISTSESILMQ LLKDASDPVF KTIAPLMKQT HPIRI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 R N 3.307 123.790 120.500 -0.028 0.000 2.127 3 R HA 0.330 4.670 4.340 -0.000 0.000 0.217 3 R C 0.445 176.656 176.300 -0.148 0.000 1.074 3 R CA 0.309 56.362 56.100 -0.079 0.000 0.991 3 R CB -0.290 29.940 30.300 -0.115 0.000 0.895 3 R HN 0.485 nan 8.270 nan 0.000 0.450 4 L N 1.343 122.518 121.223 -0.080 0.000 2.376 4 L HA 0.377 4.717 4.340 -0.000 0.000 0.267 4 L C 0.214 177.169 176.870 0.142 0.000 1.035 4 L CA -1.427 53.408 54.840 -0.008 0.000 0.800 4 L CB 1.124 43.177 42.059 -0.010 0.000 1.290 4 L HN -0.019 nan 8.230 nan 0.000 0.462 5 L N 1.231 122.587 121.223 0.221 0.000 2.514 5 L HA 0.015 4.355 4.340 -0.000 0.000 0.280 5 L C 0.389 177.308 176.870 0.082 0.000 1.223 5 L CA 0.296 55.212 54.840 0.127 0.000 0.864 5 L CB -0.130 41.987 42.059 0.096 0.000 1.118 5 L HN 0.485 nan 8.230 nan 0.000 0.494 6 K N 1.702 122.137 120.400 0.058 0.000 2.180 6 K HA 0.102 4.422 4.320 -0.000 0.000 0.251 6 K C 0.172 176.807 176.600 0.057 0.000 1.014 6 K CA -0.696 55.626 56.287 0.057 0.000 0.913 6 K CB 0.307 32.834 32.500 0.046 0.000 1.008 6 K HN 0.466 nan 8.250 nan 0.000 0.490 7 H N 2.002 121.054 119.070 -0.031 0.000 2.972 7 H HA -0.110 4.446 4.556 -0.000 0.000 0.343 7 H C 0.798 176.058 175.328 -0.113 0.000 1.054 7 H CA 0.683 56.675 56.048 -0.094 0.000 1.412 7 H CB 0.510 30.156 29.762 -0.193 0.000 1.385 7 H HN 0.672 nan 8.280 nan 0.000 0.600 8 Y N 2.360 122.409 120.300 -0.418 0.000 2.298 8 Y HA -0.070 4.480 4.550 -0.000 0.000 0.287 8 Y C 2.046 177.846 175.900 -0.167 0.000 1.164 8 Y CA 0.939 58.904 58.100 -0.225 0.000 1.229 8 Y CB -0.733 37.565 38.460 -0.270 0.000 0.977 8 Y HN 0.528 nan 8.280 nan 0.000 0.538 9 G N -0.824 107.806 108.800 -0.285 0.000 2.650 9 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 9 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 9 G C 1.683 176.607 174.900 0.040 0.000 1.136 9 G CA 0.585 45.588 45.100 -0.163 0.000 0.789 9 G HN 0.467 nan 8.290 nan 0.000 0.536 10 S N -0.815 114.913 115.700 0.047 0.000 2.406 10 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 10 S C 1.023 175.665 174.600 0.070 0.000 1.020 10 S CA 1.045 59.273 58.200 0.046 0.000 0.965 10 S CB -0.357 62.867 63.200 0.041 0.000 0.798 10 S HN 0.806 nan 8.310 nan 0.000 0.488 11 C N -0.572 118.785 119.300 0.095 0.000 3.306 11 C HA 0.698 5.158 4.460 -0.000 0.000 0.335 11 C C -0.805 174.267 174.990 0.136 0.000 1.382 11 C CA -1.699 57.375 59.018 0.094 0.000 1.254 11 C CB 1.023 28.793 27.740 0.050 0.000 1.555 11 C HN 0.340 nan 8.230 nan 0.000 0.463 12 K N 0.583 121.054 120.400 0.119 0.000 2.174 12 K HA 0.658 4.978 4.320 -0.000 0.000 0.275 12 K C -0.444 176.193 176.600 0.061 0.000 1.015 12 K CA 0.285 56.652 56.287 0.134 0.000 0.933 12 K CB 0.928 33.499 32.500 0.119 0.000 1.025 12 K HN 0.854 nan 8.250 nan 0.000 0.463 13 T N 2.010 116.600 114.554 0.060 0.000 2.807 13 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 13 T C -1.039 173.588 174.700 -0.122 0.000 0.993 13 T CA -0.712 61.327 62.100 -0.102 0.000 0.970 13 T CB 1.615 70.377 68.868 -0.177 0.000 0.950 13 T HN 0.640 nan 8.240 nan 0.000 0.441 14 A N 2.842 125.524 122.820 -0.230 0.000 2.292 14 A HA 0.772 5.092 4.320 -0.000 0.000 0.319 14 A C -0.840 176.563 177.584 -0.303 0.000 1.206 14 A CA -0.618 51.367 52.037 -0.086 0.000 0.835 14 A CB 0.171 19.187 19.000 0.027 0.000 1.164 14 A HN 0.763 nan 8.150 nan 0.000 0.505 15 F N 2.381 122.394 119.950 0.105 0.000 2.371 15 F HA 0.433 4.960 4.527 -0.000 0.000 0.363 15 F C -0.531 175.316 175.800 0.079 0.000 1.122 15 F CA -0.208 57.832 58.000 0.066 0.000 1.129 15 F CB 0.935 39.901 39.000 -0.057 0.000 1.173 15 F HN 0.414 nan 8.300 nan 0.000 0.489 16 F N 3.097 122.942 119.950 -0.175 0.000 2.334 16 F HA 0.243 4.770 4.527 -0.000 0.000 0.367 16 F C 0.251 175.476 175.800 -0.958 0.000 1.115 16 F CA -1.612 56.149 58.000 -0.398 0.000 1.116 16 F CB 0.838 39.685 39.000 -0.256 0.000 1.230 16 F HN 0.327 nan 8.300 nan 0.000 0.484 17 C N 5.542 124.280 119.300 -0.938 0.000 2.168 17 C HA 0.409 4.868 4.460 -0.000 0.000 0.333 17 C C 0.396 174.989 174.990 -0.661 0.000 1.106 17 C CA -0.808 57.478 59.018 -1.219 0.000 1.574 17 C CB -1.414 25.951 27.740 -0.624 0.000 2.055 17 C HN 0.871 nan 8.230 nan 0.000 0.473 18 C N 7.666 126.573 119.300 -0.654 0.000 2.289 18 C HA 0.317 4.777 4.460 -0.000 0.000 0.340 18 C C 0.443 175.235 174.990 -0.329 0.000 1.152 18 C CA 0.096 58.895 59.018 -0.365 0.000 1.650 18 C CB -1.882 25.701 27.740 -0.262 0.000 2.203 18 C HN 0.984 nan 8.230 nan 0.000 0.511 19 D N 3.671 123.946 120.400 -0.209 0.000 2.689 19 D HA -0.199 4.441 4.640 -0.000 0.000 0.237 19 D C 0.011 176.190 176.300 -0.202 0.000 1.148 19 D CA 0.958 54.896 54.000 -0.103 0.000 0.656 19 D CB -0.986 39.785 40.800 -0.048 0.000 1.050 19 D HN 0.710 nan 8.370 nan 0.000 0.426 20 I N 0.950 121.344 120.570 -0.293 0.000 2.213 20 I HA 0.038 4.208 4.170 -0.000 0.000 0.295 20 I C 0.916 177.063 176.117 0.050 0.000 1.172 20 I CA 0.096 61.138 61.300 -0.430 0.000 1.443 20 I CB -0.038 37.661 38.000 -0.502 0.000 1.491 20 I HN -0.073 nan 8.210 nan 0.000 0.652 21 Q N 2.748 122.776 119.800 0.379 0.000 2.297 21 Q HA 0.276 4.616 4.340 -0.000 0.000 0.269 21 Q C 0.787 177.029 176.000 0.403 0.000 1.051 21 Q CA -0.874 55.162 55.803 0.388 0.000 0.869 21 Q CB 2.002 31.000 28.738 0.434 0.000 1.346 21 Q HN 0.261 nan 8.270 nan 0.000 0.457 22 E N 0.842 121.170 120.200 0.212 0.000 2.097 22 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 22 E C 1.180 177.850 176.600 0.116 0.000 1.000 22 E CA 1.337 57.824 56.400 0.144 0.000 0.804 22 E CB 0.142 29.883 29.700 0.070 0.000 0.740 22 E HN 0.369 nan 8.360 nan 0.000 0.454 23 K N -0.049 120.368 120.400 0.029 0.000 2.365 23 K HA -0.011 4.309 4.320 -0.000 0.000 0.199 23 K C 1.844 178.377 176.600 -0.111 0.000 1.045 23 K CA 0.375 56.604 56.287 -0.096 0.000 0.962 23 K CB -0.303 32.068 32.500 -0.216 0.000 0.759 23 K HN 0.165 nan 8.250 nan 0.000 0.469 24 F N 0.264 120.255 119.950 0.067 0.000 2.512 24 F HA 0.029 4.556 4.527 -0.000 0.000 0.296 24 F C 2.051 177.806 175.800 -0.075 0.000 1.110 24 F CA 0.378 58.356 58.000 -0.037 0.000 1.446 24 F CB -0.249 38.744 39.000 -0.012 0.000 1.092 24 F HN -0.130 nan 8.300 nan 0.000 0.554 25 M N -0.263 119.491 119.600 0.255 0.000 2.149 25 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 25 M C 2.246 178.601 176.300 0.092 0.000 1.064 25 M CA 1.454 56.877 55.300 0.205 0.000 1.102 25 M CB -1.775 30.944 32.600 0.198 0.000 1.369 25 M HN 0.200 nan 8.290 nan 0.000 0.408 26 G N -0.739 108.095 108.800 0.057 0.000 3.141 26 G HA2 0.041 4.001 3.960 -0.000 0.000 0.218 26 G HA3 0.041 4.001 3.960 -0.000 0.000 0.218 26 G C 1.610 176.510 174.900 0.000 0.000 1.170 26 G CA -0.168 44.947 45.100 0.024 0.000 0.769 26 G HN 0.439 nan 8.290 nan 0.000 0.546 27 R N -0.739 119.754 120.500 -0.013 0.000 2.469 27 R HA 0.330 4.670 4.340 -0.000 0.000 0.250 27 R C -0.066 176.194 176.300 -0.067 0.000 0.909 27 R CA -0.120 55.963 56.100 -0.028 0.000 1.050 27 R CB 0.873 31.165 30.300 -0.013 0.000 1.256 27 R HN 0.190 nan 8.270 nan 0.000 0.550 28 I N 1.512 122.003 120.570 -0.132 0.000 2.354 28 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 28 I C 1.190 177.247 176.117 -0.100 0.000 1.007 28 I CA -0.282 60.893 61.300 -0.208 0.000 1.167 28 I CB 1.532 39.189 38.000 -0.572 0.000 1.320 28 I HN 0.082 nan 8.210 nan 0.000 0.458 29 A N 6.499 129.276 122.820 -0.072 0.000 1.927 29 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 29 A C 1.504 179.080 177.584 -0.013 0.000 1.185 29 A CA 2.127 54.141 52.037 -0.040 0.000 0.639 29 A CB -0.508 18.462 19.000 -0.049 0.000 0.820 29 A HN 0.860 nan 8.150 nan 0.000 0.451 30 N N 0.175 118.870 118.700 -0.009 0.000 2.295 30 N HA -0.008 4.732 4.740 -0.000 0.000 0.221 30 N C 1.006 176.601 175.510 0.141 0.000 1.129 30 N CA 1.028 54.102 53.050 0.040 0.000 0.836 30 N CB -0.567 37.925 38.487 0.009 0.000 1.040 30 N HN 0.477 nan 8.380 nan 0.000 0.494 31 S N 0.234 116.034 115.700 0.167 0.000 2.392 31 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 31 S C 2.032 176.803 174.600 0.285 0.000 1.041 31 S CA 1.049 59.460 58.200 0.351 0.000 1.026 31 S CB -0.643 62.740 63.200 0.305 0.000 0.845 31 S HN 0.430 nan 8.310 nan 0.000 0.465 32 A N 2.606 125.531 122.820 0.177 0.000 1.933 32 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 32 A C 2.132 179.814 177.584 0.164 0.000 1.175 32 A CA 1.671 53.795 52.037 0.145 0.000 0.628 32 A CB -0.867 18.184 19.000 0.086 0.000 0.814 32 A HN 0.566 nan 8.150 nan 0.000 0.444 33 N N -0.336 118.462 118.700 0.164 0.000 2.244 33 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 33 N C 1.549 177.218 175.510 0.265 0.000 1.016 33 N CA 1.428 54.608 53.050 0.215 0.000 0.866 33 N CB -0.726 37.876 38.487 0.192 0.000 0.980 33 N HN 0.546 nan 8.380 nan 0.000 0.430 34 C N -0.533 118.920 119.300 0.255 0.000 2.457 34 C HA 0.081 4.541 4.460 -0.000 0.000 0.278 34 C C 2.746 177.862 174.990 0.210 0.000 1.309 34 C CA 0.018 59.187 59.018 0.252 0.000 1.735 34 C CB -0.803 27.069 27.740 0.220 0.000 1.992 34 C HN 0.192 nan 8.230 nan 0.000 0.493 35 V N 0.725 120.748 119.914 0.181 0.000 2.295 35 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 35 V C 2.106 178.271 176.094 0.118 0.000 1.049 35 V CA 2.421 64.810 62.300 0.149 0.000 1.024 35 V CB -0.866 31.041 31.823 0.140 0.000 0.648 35 V HN 0.553 nan 8.190 nan 0.000 0.447 36 F N 0.658 120.593 119.950 -0.025 0.000 2.120 36 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 36 F C 2.202 177.853 175.800 -0.249 0.000 1.095 36 F CA 2.090 60.013 58.000 -0.128 0.000 1.249 36 F CB -0.318 38.594 39.000 -0.147 0.000 0.995 36 F HN -0.028 nan 8.300 nan 0.000 0.480 37 V N 0.421 120.226 119.914 -0.181 0.000 2.427 37 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 37 V C 2.733 178.391 176.094 -0.726 0.000 1.051 37 V CA 1.599 63.534 62.300 -0.608 0.000 1.048 37 V CB -1.438 30.090 31.823 -0.492 0.000 0.666 37 V HN 0.512 nan 8.190 nan 0.000 0.456 38 A N 0.475 123.196 122.820 -0.165 0.000 1.908 38 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 38 A C 2.070 179.693 177.584 0.065 0.000 1.181 38 A CA 2.139 54.328 52.037 0.255 0.000 0.627 38 A CB -0.644 18.656 19.000 0.500 0.000 0.818 38 A HN 0.584 nan 8.150 nan 0.000 0.445 39 N N -0.606 118.015 118.700 -0.132 0.000 2.188 39 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 39 N C 1.842 177.143 175.510 -0.349 0.000 1.018 39 N CA 1.394 54.314 53.050 -0.216 0.000 0.858 39 N CB -0.456 37.898 38.487 -0.221 0.000 0.989 39 N HN 0.679 nan 8.380 nan 0.000 0.426 40 R N -0.006 120.141 120.500 -0.588 0.000 2.073 40 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 40 R C 1.592 177.644 176.300 -0.414 0.000 1.134 40 R CA 1.281 56.999 56.100 -0.637 0.000 0.952 40 R CB -0.270 29.458 30.300 -0.954 0.000 0.850 40 R HN 0.029 nan 8.270 nan 0.000 0.433 41 F N 0.794 120.498 119.950 -0.410 0.000 2.293 41 F HA 0.084 4.611 4.527 -0.000 0.000 0.300 41 F C 2.433 178.054 175.800 -0.298 0.000 1.086 41 F CA 0.665 58.384 58.000 -0.469 0.000 1.375 41 F CB -0.882 37.751 39.000 -0.612 0.000 1.045 41 F HN 0.186 nan 8.300 nan 0.000 0.516 42 A N 0.414 123.258 122.820 0.040 0.000 1.877 42 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 42 A C 2.647 180.147 177.584 -0.141 0.000 1.186 42 A CA 1.840 53.763 52.037 -0.189 0.000 0.620 42 A CB -1.514 17.296 19.000 -0.316 0.000 0.822 42 A HN 0.382 nan 8.150 nan 0.000 0.443 43 G N -0.308 108.397 108.800 -0.159 0.000 2.418 43 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 43 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 43 G C 1.493 176.313 174.900 -0.134 0.000 1.158 43 G CA 1.193 46.204 45.100 -0.149 0.000 0.771 43 G HN 0.461 nan 8.290 nan 0.000 0.545 44 L N 0.507 121.644 121.223 -0.144 0.000 1.989 44 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 44 L C 2.589 179.380 176.870 -0.131 0.000 1.071 44 L CA 2.782 57.541 54.840 -0.134 0.000 0.749 44 L CB -1.108 40.892 42.059 -0.099 0.000 0.890 44 L HN 0.492 nan 8.230 nan 0.000 0.431 45 H N -1.259 117.640 119.070 -0.286 0.000 2.321 45 H HA -0.189 4.367 4.556 -0.000 0.000 0.295 45 H C 1.931 177.222 175.328 -0.062 0.000 1.102 45 H CA 2.600 58.564 56.048 -0.140 0.000 1.266 45 H CB -0.423 29.305 29.762 -0.056 0.000 1.363 45 H HN 0.391 nan 8.280 nan 0.000 0.492 46 T N 0.120 114.600 114.554 -0.123 0.000 2.821 46 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 46 T C 2.202 176.804 174.700 -0.162 0.000 1.046 46 T CA 1.160 63.159 62.100 -0.168 0.000 1.139 46 T CB -0.604 68.216 68.868 -0.079 0.000 0.871 46 T HN 0.592 nan 8.240 nan 0.000 0.454 47 A N 1.194 123.928 122.820 -0.143 0.000 1.930 47 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 47 A C 2.241 179.729 177.584 -0.160 0.000 1.175 47 A CA 1.002 52.958 52.037 -0.136 0.000 0.627 47 A CB -0.664 18.255 19.000 -0.135 0.000 0.815 47 A HN 0.478 nan 8.150 nan 0.000 0.443 48 L N -1.231 119.875 121.223 -0.195 0.000 2.156 48 L HA 0.188 4.528 4.340 -0.000 0.000 0.208 48 L C 1.449 178.287 176.870 -0.053 0.000 1.095 48 L CA 0.529 55.245 54.840 -0.207 0.000 0.770 48 L CB -1.185 40.764 42.059 -0.185 0.000 0.914 48 L HN 0.640 nan 8.230 nan 0.000 0.439 49 G N -0.163 108.552 108.800 -0.141 0.000 2.746 49 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.685 49 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.685 49 G C 0.549 175.374 174.900 -0.126 0.000 1.350 49 G CA -0.120 44.897 45.100 -0.138 0.000 0.837 49 G HN 0.221 nan 8.290 nan 0.000 0.564 50 T N -1.760 112.732 114.554 -0.104 0.000 3.035 50 T HA 0.298 4.648 4.350 -0.000 0.000 0.268 50 T C 2.555 177.229 174.700 -0.043 0.000 1.109 50 T CA 1.898 63.981 62.100 -0.029 0.000 1.119 50 T CB -0.101 68.775 68.868 0.014 0.000 0.900 50 T HN 2.039 nan 8.240 nan 0.000 0.503 51 A N 1.512 124.234 122.820 -0.164 0.000 2.019 51 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 51 A C 2.053 179.439 177.584 -0.330 0.000 1.164 51 A CA 1.300 53.134 52.037 -0.339 0.000 0.644 51 A CB -0.543 18.083 19.000 -0.623 0.000 0.805 51 A HN 0.727 nan 8.150 nan 0.000 0.449 52 H N -2.536 116.597 119.070 0.106 0.000 3.360 52 H HA 0.322 4.878 4.556 -0.000 0.000 0.262 52 H C -0.344 175.086 175.328 0.169 0.000 1.149 52 H CA 0.645 56.784 56.048 0.151 0.000 1.181 52 H CB 0.511 30.393 29.762 0.200 0.000 1.564 52 H HN 0.389 nan 8.280 nan 0.000 0.565 53 S N 0.739 116.602 115.700 0.270 0.000 2.536 53 S HA 0.531 5.001 4.470 -0.000 0.000 0.271 53 S C -1.449 173.440 174.600 0.480 0.000 1.134 53 S CA -0.552 57.893 58.200 0.408 0.000 0.897 53 S CB 1.975 65.459 63.200 0.474 0.000 1.094 53 S HN 0.005 nan 8.310 nan 0.000 0.473 54 V N 5.171 125.417 119.914 0.554 0.000 2.709 54 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 54 V C -2.050 174.347 176.094 0.505 0.000 1.062 54 V CA -0.539 62.088 62.300 0.544 0.000 0.901 54 V CB 1.953 33.982 31.823 0.343 0.000 1.003 54 V HN 0.945 nan 8.190 nan 0.000 0.425 55 Y N 6.705 127.116 120.300 0.185 0.000 2.345 55 Y HA 0.674 5.224 4.550 -0.000 0.000 0.331 55 Y C -0.245 175.733 175.900 0.131 0.000 0.959 55 Y CA -0.757 57.362 58.100 0.031 0.000 1.204 55 Y CB 1.332 39.476 38.460 -0.528 0.000 1.135 55 Y HN 0.563 nan 8.280 nan 0.000 0.477 56 I N 7.146 127.754 120.570 0.063 0.000 2.389 56 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 56 I C -1.060 174.955 176.117 -0.170 0.000 0.999 56 I CA -1.072 60.222 61.300 -0.010 0.000 1.129 56 I CB 1.515 39.373 38.000 -0.236 0.000 1.288 56 I HN 0.221 nan 8.210 nan 0.000 0.444 57 V N 4.517 124.405 119.914 -0.043 0.000 2.495 57 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 57 V C 0.242 176.312 176.094 -0.040 0.000 1.031 57 V CA -0.501 61.754 62.300 -0.076 0.000 0.871 57 V CB 1.936 33.767 31.823 0.014 0.000 0.988 57 V HN 0.867 nan 8.190 nan 0.000 0.432 58 T N 1.157 115.661 114.554 -0.083 0.000 2.912 58 T HA 0.768 5.118 4.350 -0.000 0.000 0.288 58 T C -0.739 173.967 174.700 0.010 0.000 1.030 58 T CA -0.846 61.252 62.100 -0.004 0.000 1.020 58 T CB 2.209 71.056 68.868 -0.034 0.000 1.056 58 T HN 0.658 nan 8.240 nan 0.000 0.480 59 E N 1.090 121.328 120.200 0.062 0.000 2.218 59 E HA 0.288 4.638 4.350 -0.000 0.000 0.263 59 E C -1.113 175.571 176.600 0.139 0.000 0.879 59 E CA -0.817 55.641 56.400 0.096 0.000 0.762 59 E CB 2.181 31.924 29.700 0.072 0.000 1.166 59 E HN 0.613 nan 8.360 nan 0.000 0.415 60 Q N 2.651 122.575 119.800 0.206 0.000 2.296 60 Q HA 0.012 4.352 4.340 -0.000 0.000 0.263 60 Q C -0.965 175.205 176.000 0.283 0.000 1.026 60 Q CA -0.206 55.754 55.803 0.262 0.000 0.912 60 Q CB 0.039 28.989 28.738 0.353 0.000 1.198 60 Q HN 0.558 nan 8.270 nan 0.000 0.407 61 Y N 5.927 126.287 120.300 0.100 0.000 2.976 61 Y HA -0.217 4.333 4.550 -0.000 0.000 0.204 61 Y C -1.857 174.078 175.900 0.058 0.000 1.257 61 Y CA 0.633 58.774 58.100 0.069 0.000 0.856 61 Y CB -0.550 37.949 38.460 0.066 0.000 1.222 61 Y HN 0.716 nan 8.280 nan 0.000 0.442 62 P HA -0.164 nan 4.420 nan 0.000 0.225 62 P C 1.365 178.489 177.300 -0.293 0.000 1.148 62 P CA 1.629 64.645 63.100 -0.140 0.000 0.779 62 P CB 0.161 31.834 31.700 -0.045 0.000 0.780 63 K N 0.119 120.225 120.400 -0.490 0.000 2.103 63 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 63 K C 2.182 178.449 176.600 -0.556 0.000 1.048 63 K CA 1.796 57.796 56.287 -0.478 0.000 0.930 63 K CB -0.631 31.612 32.500 -0.428 0.000 0.716 63 K HN 0.142 nan 8.250 nan 0.000 0.444 64 G N -0.514 107.704 108.800 -0.970 0.000 2.608 64 G HA2 0.018 3.978 3.960 -0.000 0.000 0.210 64 G HA3 0.018 3.978 3.960 -0.000 0.000 0.210 64 G C 1.135 175.904 174.900 -0.218 0.000 1.139 64 G CA -0.106 44.725 45.100 -0.449 0.000 0.812 64 G HN 0.148 nan 8.290 nan 0.000 0.529 65 L N 0.312 121.405 121.223 -0.217 0.000 2.693 65 L HA 0.382 4.722 4.340 -0.000 0.000 0.235 65 L C 1.233 178.049 176.870 -0.090 0.000 1.127 65 L CA 0.246 54.993 54.840 -0.155 0.000 0.914 65 L CB -0.058 41.929 42.059 -0.121 0.000 1.193 65 L HN 0.356 nan 8.230 nan 0.000 0.502 66 G N 0.616 109.365 108.800 -0.084 0.000 2.746 66 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.685 66 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.685 66 G C -0.208 174.699 174.900 0.010 0.000 1.350 66 G CA -0.513 44.567 45.100 -0.033 0.000 0.837 66 G HN 0.332 nan 8.290 nan 0.000 0.564 67 A N -0.193 122.636 122.820 0.014 0.000 2.310 67 A HA 0.776 5.096 4.320 -0.000 0.000 0.260 67 A C 1.255 178.877 177.584 0.063 0.000 1.112 67 A CA 1.044 53.097 52.037 0.027 0.000 0.804 67 A CB -0.096 18.909 19.000 0.010 0.000 1.081 67 A HN 1.949 nan 8.150 nan 0.000 0.499 68 T N 1.482 116.068 114.554 0.054 0.000 2.933 68 T HA 0.177 4.527 4.350 -0.000 0.000 0.306 68 T C 0.858 175.596 174.700 0.063 0.000 1.045 68 T CA 0.929 63.064 62.100 0.058 0.000 1.143 68 T CB 0.027 68.914 68.868 0.033 0.000 1.003 68 T HN 0.968 nan 8.240 nan 0.000 0.540 69 S N 2.109 117.860 115.700 0.084 0.000 2.563 69 S HA 0.118 4.588 4.470 -0.000 0.000 0.294 69 S C 1.549 176.183 174.600 0.057 0.000 1.279 69 S CA -0.308 57.945 58.200 0.087 0.000 1.069 69 S CB 0.135 63.403 63.200 0.113 0.000 0.828 69 S HN 0.808 nan 8.310 nan 0.000 0.497 70 A N 4.007 126.855 122.820 0.047 0.000 2.172 70 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 70 A C 1.606 179.206 177.584 0.026 0.000 1.154 70 A CA 1.299 53.353 52.037 0.028 0.000 0.701 70 A CB -0.388 18.625 19.000 0.021 0.000 0.789 70 A HN 0.889 nan 8.150 nan 0.000 0.465 71 D N -0.260 120.165 120.400 0.042 0.000 2.347 71 D HA 0.074 4.714 4.640 -0.000 0.000 0.215 71 D C 0.444 176.763 176.300 0.032 0.000 0.976 71 D CA 0.427 54.451 54.000 0.040 0.000 0.884 71 D CB -0.012 40.824 40.800 0.060 0.000 0.915 71 D HN 0.461 nan 8.370 nan 0.000 0.526 72 I N 1.268 121.859 120.570 0.035 0.000 2.371 72 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 72 I C 0.554 176.665 176.117 -0.009 0.000 1.028 72 I CA -0.299 61.017 61.300 0.028 0.000 1.345 72 I CB 0.919 38.958 38.000 0.066 0.000 1.407 72 I HN -0.456 nan 8.210 nan 0.000 0.501 73 R N 6.973 127.448 120.500 -0.042 0.000 2.391 73 R HA 0.410 4.750 4.340 -0.000 0.000 0.310 73 R C -0.721 175.504 176.300 -0.126 0.000 1.174 73 R CA -0.543 55.513 56.100 -0.073 0.000 1.118 73 R CB 0.301 30.554 30.300 -0.079 0.000 1.134 73 R HN 0.540 nan 8.270 nan 0.000 0.524 74 L N 4.144 125.291 121.223 -0.126 0.000 2.461 74 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 74 L C -1.626 175.090 176.870 -0.256 0.000 1.197 74 L CA -1.717 52.992 54.840 -0.219 0.000 0.836 74 L CB 0.095 42.072 42.059 -0.138 0.000 1.105 74 L HN 0.206 nan 8.230 nan 0.000 0.477 75 P HA 0.070 nan 4.420 nan 0.000 0.270 75 P C -2.087 175.121 177.300 -0.153 0.000 1.223 75 P CA -1.167 61.792 63.100 -0.235 0.000 0.785 75 P CB -0.120 31.443 31.700 -0.227 0.000 0.923 76 P HA -0.118 nan 4.420 nan 0.000 0.223 76 P C 0.446 177.691 177.300 -0.092 0.000 1.151 76 P CA 1.387 64.437 63.100 -0.083 0.000 0.787 76 P CB -0.075 31.588 31.700 -0.061 0.000 0.788 77 D N -0.983 119.377 120.400 -0.067 0.000 2.388 77 D HA 0.196 4.836 4.640 -0.000 0.000 0.221 77 D C 0.400 176.581 176.300 -0.197 0.000 1.133 77 D CA -0.699 53.236 54.000 -0.108 0.000 0.831 77 D CB -0.714 40.084 40.800 -0.004 0.000 0.962 77 D HN -0.014 nan 8.370 nan 0.000 0.502 78 A N 0.866 123.589 122.820 -0.163 0.000 2.540 78 A HA 0.101 4.421 4.320 -0.000 0.000 0.239 78 A C -0.025 177.434 177.584 -0.209 0.000 1.061 78 A CA 0.019 51.998 52.037 -0.097 0.000 0.758 78 A CB -0.076 18.883 19.000 -0.068 0.000 0.991 78 A HN 0.389 nan 8.150 nan 0.000 0.502 79 H N 1.865 120.914 119.070 -0.035 0.000 2.597 79 H HA 0.390 4.946 4.556 -0.000 0.000 0.303 79 H C -0.847 174.197 175.328 -0.474 0.000 1.057 79 H CA -0.315 55.588 56.048 -0.242 0.000 1.261 79 H CB 0.984 30.733 29.762 -0.021 0.000 1.397 79 H HN 0.350 nan 8.280 nan 0.000 0.461 80 V N 5.718 125.281 119.914 -0.586 0.000 2.417 80 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 80 V C -0.459 175.225 176.094 -0.682 0.000 1.024 80 V CA -0.568 61.466 62.300 -0.444 0.000 0.861 80 V CB 0.784 32.476 31.823 -0.218 0.000 0.985 80 V HN 0.480 nan 8.190 nan 0.000 0.436 81 F N 1.025 120.966 119.950 -0.016 0.000 2.588 81 F HA 0.587 5.114 4.527 -0.000 0.000 0.314 81 F C 0.494 176.286 175.800 -0.013 0.000 1.069 81 F CA -0.627 57.362 58.000 -0.017 0.000 0.931 81 F CB 2.173 41.149 39.000 -0.040 0.000 1.260 81 F HN 0.312 nan 8.300 nan 0.000 0.465 82 S N 1.595 117.412 115.700 0.194 0.000 2.585 82 S HA 0.678 5.148 4.470 -0.000 0.000 0.277 82 S C -0.635 174.037 174.600 0.120 0.000 1.241 82 S CA -0.830 57.447 58.200 0.130 0.000 1.041 82 S CB 1.006 64.268 63.200 0.104 0.000 0.987 82 S HN 0.634 nan 8.310 nan 0.000 0.512 83 K N 0.971 121.436 120.400 0.108 0.000 2.533 83 K HA 0.521 4.841 4.320 -0.000 0.000 0.272 83 K C -0.726 175.928 176.600 0.090 0.000 0.985 83 K CA -1.008 55.323 56.287 0.072 0.000 0.876 83 K CB 1.342 33.865 32.500 0.039 0.000 1.452 83 K HN 0.337 nan 8.250 nan 0.000 0.439 84 K N 0.159 120.573 120.400 0.022 0.000 2.399 84 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 84 K C 0.451 176.948 176.600 -0.172 0.000 1.103 84 K CA -0.287 55.983 56.287 -0.029 0.000 0.986 84 K CB 0.809 33.266 32.500 -0.071 0.000 0.952 84 K HN 0.452 nan 8.250 nan 0.000 0.541 85 R N 0.813 121.214 120.500 -0.164 0.000 2.623 85 R HA -0.012 4.328 4.340 -0.000 0.000 0.271 85 R C 0.336 176.555 176.300 -0.135 0.000 1.043 85 R CA -0.028 55.923 56.100 -0.248 0.000 1.083 85 R CB 0.305 30.525 30.300 -0.134 0.000 0.974 85 R HN -0.115 nan 8.270 nan 0.000 0.436 86 F N 2.123 122.080 119.950 0.011 0.000 2.149 86 F HA 0.112 4.639 4.527 -0.000 0.000 0.294 86 F C 1.491 177.295 175.800 0.007 0.000 1.095 86 F CA 0.693 58.701 58.000 0.013 0.000 1.276 86 F CB -0.962 38.042 39.000 0.008 0.000 1.023 86 F HN 0.583 nan 8.300 nan 0.000 0.480 87 A N 0.670 123.591 122.820 0.169 0.000 2.483 87 A HA 0.131 4.451 4.320 -0.000 0.000 0.238 87 A C 1.149 178.761 177.584 0.047 0.000 1.070 87 A CA -0.221 51.875 52.037 0.098 0.000 0.770 87 A CB 0.034 19.078 19.000 0.074 0.000 1.008 87 A HN 0.395 nan 8.150 nan 0.000 0.497 88 M N 1.506 121.131 119.600 0.041 0.000 2.659 88 M HA 0.081 4.561 4.480 -0.000 0.000 0.243 88 M C 0.140 176.398 176.300 -0.069 0.000 1.111 88 M CA 0.780 56.057 55.300 -0.039 0.000 1.070 88 M CB -0.276 32.258 32.600 -0.111 0.000 1.525 88 M HN 0.574 nan 8.290 nan 0.000 0.517 89 L N 1.995 123.213 121.223 -0.007 0.000 2.934 89 L HA 0.165 4.505 4.340 -0.000 0.000 0.233 89 L C 0.224 177.049 176.870 -0.074 0.000 1.358 89 L CA -0.759 54.071 54.840 -0.017 0.000 1.233 89 L CB -0.774 41.304 42.059 0.031 0.000 1.594 89 L HN 0.057 nan 8.230 nan 0.000 0.439 90 V N -2.618 117.218 119.914 -0.129 0.000 3.083 90 V HA 0.282 4.402 4.120 -0.000 0.000 0.306 90 V C -1.431 174.556 176.094 -0.179 0.000 1.077 90 V CA -1.408 60.807 62.300 -0.141 0.000 1.073 90 V CB 0.445 32.183 31.823 -0.142 0.000 1.081 90 V HN 0.138 nan 8.190 nan 0.000 0.474 91 P HA -0.155 nan 4.420 nan 0.000 0.217 91 P C 1.652 178.834 177.300 -0.196 0.000 1.148 91 P CA 1.554 64.573 63.100 -0.135 0.000 0.828 91 P CB 0.051 31.696 31.700 -0.091 0.000 0.783 92 Q N -1.099 118.523 119.800 -0.296 0.000 2.230 92 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 92 Q C 1.874 177.440 176.000 -0.722 0.000 0.963 92 Q CA 0.896 56.427 55.803 -0.454 0.000 0.866 92 Q CB -0.261 28.149 28.738 -0.546 0.000 0.931 92 Q HN 0.162 nan 8.270 nan 0.000 0.452 93 V N 0.357 119.852 119.914 -0.698 0.000 2.788 93 V HA -0.179 3.941 4.120 -0.000 0.000 0.251 93 V C 2.127 178.081 176.094 -0.233 0.000 1.068 93 V CA 0.888 62.864 62.300 -0.539 0.000 1.090 93 V CB -0.255 31.294 31.823 -0.455 0.000 0.710 93 V HN 0.406 nan 8.190 nan 0.000 0.467 94 M N 0.215 119.709 119.600 -0.177 0.000 2.108 94 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 94 M C -0.139 176.123 176.300 -0.064 0.000 1.066 94 M CA 2.010 57.258 55.300 -0.086 0.000 1.107 94 M CB -2.319 30.235 32.600 -0.077 0.000 1.356 94 M HN 0.300 nan 8.290 nan 0.000 0.406 95 P HA -0.044 nan 4.420 nan 0.000 0.234 95 P C 1.401 178.677 177.300 -0.040 0.000 1.167 95 P CA 0.805 63.877 63.100 -0.047 0.000 0.763 95 P CB -0.062 31.613 31.700 -0.042 0.000 0.835 96 L N -1.717 119.471 121.223 -0.057 0.000 2.416 96 L HA 0.091 4.431 4.340 -0.000 0.000 0.216 96 L C 2.018 178.901 176.870 0.023 0.000 1.098 96 L CA 1.099 55.912 54.840 -0.044 0.000 0.840 96 L CB -0.849 41.149 42.059 -0.101 0.000 0.981 96 L HN -0.093 nan 8.230 nan 0.000 0.462 97 V N -2.001 117.935 119.914 0.037 0.000 3.473 97 V HA 0.175 4.295 4.120 -0.000 0.000 0.253 97 V C 0.405 176.504 176.094 0.009 0.000 1.340 97 V CA 0.055 62.385 62.300 0.049 0.000 1.103 97 V CB 0.700 32.601 31.823 0.129 0.000 0.881 97 V HN 0.228 nan 8.190 nan 0.000 0.451 98 D N 1.573 121.973 120.400 0.000 0.000 2.982 98 D HA 0.217 4.857 4.640 -0.000 0.000 0.238 98 D C -0.275 176.020 176.300 -0.008 0.000 1.168 98 D CA 0.383 54.376 54.000 -0.011 0.000 0.947 98 D CB -0.810 39.979 40.800 -0.018 0.000 1.147 98 D HN 0.442 nan 8.370 nan 0.000 0.450 99 L N 1.053 122.274 121.223 -0.004 0.000 2.386 99 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 99 L C -1.282 175.588 176.870 0.001 0.000 0.993 99 L CA -1.872 52.969 54.840 0.002 0.000 0.819 99 L CB 2.404 44.470 42.059 0.011 0.000 1.294 99 L HN -0.154 nan 8.230 nan 0.000 0.414 100 P HA -0.199 nan 4.420 nan 0.000 0.219 100 P C 0.828 178.132 177.300 0.008 0.000 1.146 100 P CA 1.290 64.391 63.100 0.001 0.000 0.808 100 P CB 0.215 31.917 31.700 0.003 0.000 0.779 101 E N 0.099 120.309 120.200 0.017 0.000 2.204 101 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 101 E C 0.493 177.110 176.600 0.028 0.000 0.989 101 E CA 0.487 56.905 56.400 0.030 0.000 0.824 101 E CB -0.671 29.054 29.700 0.042 0.000 0.756 101 E HN 0.002 nan 8.360 nan 0.000 0.477 102 V N 2.791 122.714 119.914 0.015 0.000 2.287 102 V HA 0.037 4.157 4.120 -0.000 0.000 0.246 102 V C 0.709 176.783 176.094 -0.033 0.000 1.165 102 V CA 0.325 62.624 62.300 -0.002 0.000 1.088 102 V CB 0.196 32.019 31.823 0.000 0.000 1.242 102 V HN 0.221 nan 8.190 nan 0.000 0.497 103 E N 2.672 122.854 120.200 -0.031 0.000 2.340 103 E HA 0.042 4.391 4.350 -0.000 0.000 0.194 103 E C 0.675 177.231 176.600 -0.073 0.000 0.996 103 E CA 0.233 56.609 56.400 -0.040 0.000 0.869 103 E CB 0.461 30.152 29.700 -0.015 0.000 0.835 103 E HN 0.875 nan 8.360 nan 0.000 0.493 104 Q N -0.034 119.702 119.800 -0.108 0.000 2.345 104 Q HA 0.542 4.882 4.340 -0.000 0.000 0.275 104 Q C -1.235 174.604 176.000 -0.269 0.000 1.063 104 Q CA -0.736 54.972 55.803 -0.159 0.000 0.819 104 Q CB 2.282 30.953 28.738 -0.111 0.000 1.356 104 Q HN -0.167 nan 8.270 nan 0.000 0.418 105 V N 2.125 121.834 119.914 -0.343 0.000 2.588 105 V HA 0.384 4.504 4.120 -0.000 0.000 0.304 105 V C -0.498 175.340 176.094 -0.427 0.000 1.042 105 V CA -0.777 61.226 62.300 -0.496 0.000 0.877 105 V CB 1.982 33.380 31.823 -0.709 0.000 0.996 105 V HN 0.712 nan 8.190 nan 0.000 0.425 106 V N 6.183 125.806 119.914 -0.484 0.000 2.383 106 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 106 V C -0.329 175.757 176.094 -0.015 0.000 1.036 106 V CA -0.374 61.717 62.300 -0.348 0.000 0.889 106 V CB 1.362 32.789 31.823 -0.660 0.000 0.985 106 V HN 0.626 nan 8.190 nan 0.000 0.459 107 L N 7.509 128.799 121.223 0.110 0.000 2.362 107 L HA 0.925 5.265 4.340 -0.000 0.000 0.275 107 L C -1.013 176.107 176.870 0.417 0.000 0.998 107 L CA -0.274 54.681 54.840 0.192 0.000 0.820 107 L CB 1.685 43.761 42.059 0.030 0.000 1.270 107 L HN 0.814 nan 8.230 nan 0.000 0.415 108 W N 4.010 125.366 121.300 0.092 0.000 3.066 108 W HA 0.881 5.541 4.660 -0.000 0.000 0.330 108 W C -0.394 176.150 176.519 0.041 0.000 1.253 108 W CA -0.198 57.213 57.345 0.111 0.000 1.187 108 W CB 0.374 29.959 29.460 0.207 0.000 1.434 108 W HN 0.987 nan 8.180 nan 0.000 0.572 109 G N 0.061 108.825 108.800 -0.060 0.000 2.236 109 G HA2 0.277 4.237 3.960 -0.000 0.000 0.231 109 G HA3 0.277 4.237 3.960 -0.000 0.000 0.231 109 G C -1.959 172.912 174.900 -0.048 0.000 1.334 109 G CA -0.804 44.111 45.100 -0.307 0.000 1.137 109 G HN 0.854 nan 8.290 nan 0.000 0.482 110 F N 1.586 121.405 119.950 -0.218 0.000 2.492 110 F HA 0.699 5.226 4.527 -0.000 0.000 0.327 110 F C 0.580 176.177 175.800 -0.339 0.000 1.079 110 F CA -1.222 56.581 58.000 -0.327 0.000 0.967 110 F CB 1.808 40.374 39.000 -0.722 0.000 1.169 110 F HN 0.444 nan 8.300 nan 0.000 0.472 111 E N 0.327 120.485 120.200 -0.070 0.000 2.242 111 E HA 0.252 4.602 4.350 -0.000 0.000 0.275 111 E C 0.431 177.070 176.600 0.066 0.000 1.002 111 E CA -0.299 56.116 56.400 0.025 0.000 0.841 111 E CB 1.555 31.242 29.700 -0.022 0.000 1.109 111 E HN 0.622 nan 8.360 nan 0.000 0.394 112 T N 1.123 115.811 114.554 0.223 0.000 2.699 112 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 112 T C 1.433 176.206 174.700 0.121 0.000 1.036 112 T CA 1.703 63.920 62.100 0.196 0.000 1.147 112 T CB -0.279 68.753 68.868 0.274 0.000 0.862 112 T HN 0.541 nan 8.240 nan 0.000 0.446 113 H N 0.018 119.091 119.070 0.004 0.000 2.539 113 H HA 0.402 4.958 4.556 -0.000 0.000 0.269 113 H C 1.327 176.638 175.328 -0.028 0.000 0.980 113 H CA 0.125 56.160 56.048 -0.022 0.000 1.152 113 H CB -0.410 29.338 29.762 -0.023 0.000 1.407 113 H HN 0.291 nan 8.280 nan 0.000 0.564 114 V N -0.141 119.524 119.914 -0.415 0.000 4.233 114 V HA -0.058 4.062 4.120 -0.000 0.000 0.183 114 V C 2.484 178.492 176.094 -0.143 0.000 1.097 114 V CA 0.604 62.675 62.300 -0.382 0.000 1.385 114 V CB -0.484 30.967 31.823 -0.620 0.000 1.805 114 V HN 0.385 nan 8.190 nan 0.000 0.496 115 C N 0.950 120.187 119.300 -0.105 0.000 2.446 115 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 115 C C 2.705 177.715 174.990 0.033 0.000 1.275 115 C CA 0.473 59.505 59.018 0.023 0.000 1.727 115 C CB -0.882 26.878 27.740 0.034 0.000 2.010 115 C HN 0.498 nan 8.230 nan 0.000 0.486 116 I N 0.513 121.091 120.570 0.014 0.000 2.163 116 I HA -0.137 4.033 4.170 -0.000 0.000 0.240 116 I C 2.527 178.686 176.117 0.070 0.000 1.081 116 I CA 1.369 62.693 61.300 0.041 0.000 1.353 116 I CB -1.504 36.528 38.000 0.053 0.000 1.054 116 I HN 0.265 nan 8.210 nan 0.000 0.407 117 L N 1.282 122.540 121.223 0.059 0.000 1.978 117 L HA -0.276 4.064 4.340 -0.000 0.000 0.218 117 L C 2.642 179.620 176.870 0.179 0.000 1.075 117 L CA 2.021 56.921 54.840 0.100 0.000 0.767 117 L CB -0.860 41.237 42.059 0.064 0.000 0.890 117 L HN 0.287 nan 8.230 nan 0.000 0.434 118 Q N -1.625 118.257 119.800 0.136 0.000 2.170 118 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 118 Q C 1.948 178.024 176.000 0.126 0.000 0.976 118 Q CA 1.936 57.826 55.803 0.146 0.000 0.858 118 Q CB -0.316 28.515 28.738 0.156 0.000 0.907 118 Q HN 0.597 nan 8.270 nan 0.000 0.433 119 T N 1.058 115.683 114.554 0.118 0.000 2.777 119 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 119 T C 1.982 176.740 174.700 0.096 0.000 1.040 119 T CA 1.205 63.373 62.100 0.113 0.000 1.141 119 T CB -0.282 68.665 68.868 0.133 0.000 0.868 119 T HN 0.401 nan 8.240 nan 0.000 0.444 120 A N 1.663 124.559 122.820 0.127 0.000 1.883 120 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 120 A C 2.670 180.327 177.584 0.121 0.000 1.186 120 A CA 2.026 54.154 52.037 0.152 0.000 0.624 120 A CB -1.242 17.926 19.000 0.280 0.000 0.822 120 A HN 0.512 nan 8.150 nan 0.000 0.444 121 A N -0.207 122.699 122.820 0.143 0.000 1.883 121 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 121 A C 2.538 180.075 177.584 -0.078 0.000 1.186 121 A CA 2.356 54.350 52.037 -0.072 0.000 0.624 121 A CB -1.119 17.875 19.000 -0.011 0.000 0.822 121 A HN 1.149 nan 8.150 nan 0.000 0.444 122 A N -0.404 122.410 122.820 -0.010 0.000 1.902 122 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 122 A C 2.169 179.733 177.584 -0.034 0.000 1.181 122 A CA 1.540 53.567 52.037 -0.017 0.000 0.623 122 A CB -0.606 18.404 19.000 0.017 0.000 0.818 122 A HN 0.481 nan 8.150 nan 0.000 0.443 123 L N -0.734 120.469 121.223 -0.034 0.000 2.093 123 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 123 L C 2.497 179.320 176.870 -0.079 0.000 1.085 123 L CA 0.825 55.624 54.840 -0.068 0.000 0.755 123 L CB -0.441 41.552 42.059 -0.111 0.000 0.904 123 L HN 0.369 nan 8.230 nan 0.000 0.435 124 L N -0.593 120.576 121.223 -0.089 0.000 2.093 124 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 124 L C 2.134 178.935 176.870 -0.115 0.000 1.085 124 L CA 0.930 55.701 54.840 -0.116 0.000 0.755 124 L CB -0.561 41.380 42.059 -0.196 0.000 0.904 124 L HN 0.282 nan 8.230 nan 0.000 0.435 125 D N -0.042 120.291 120.400 -0.112 0.000 2.178 125 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 125 D C 2.053 178.313 176.300 -0.067 0.000 0.980 125 D CA 1.349 55.295 54.000 -0.090 0.000 0.842 125 D CB -0.029 40.725 40.800 -0.078 0.000 0.948 125 D HN 0.351 nan 8.370 nan 0.000 0.472 126 M N -0.260 119.303 119.600 -0.061 0.000 2.618 126 M HA 0.051 4.531 4.480 -0.000 0.000 0.240 126 M C -0.046 176.223 176.300 -0.051 0.000 1.123 126 M CA 0.279 55.549 55.300 -0.051 0.000 1.060 126 M CB 0.131 32.703 32.600 -0.048 0.000 1.535 126 M HN -0.179 nan 8.290 nan 0.000 0.507 127 K N 0.377 120.743 120.400 -0.057 0.000 3.117 127 K HA -0.131 4.189 4.320 -0.000 0.000 0.269 127 K C -0.811 175.760 176.600 -0.048 0.000 1.098 127 K CA 0.573 56.831 56.287 -0.049 0.000 0.785 127 K CB -1.331 31.146 32.500 -0.039 0.000 1.242 127 K HN 0.225 nan 8.250 nan 0.000 0.491 128 K N 1.548 121.910 120.400 -0.063 0.000 2.098 128 K HA 0.265 4.585 4.320 -0.000 0.000 0.258 128 K C 0.210 176.770 176.600 -0.066 0.000 0.973 128 K CA -0.648 55.593 56.287 -0.075 0.000 0.898 128 K CB 1.328 33.759 32.500 -0.115 0.000 1.057 128 K HN 0.099 nan 8.250 nan 0.000 0.447 129 K N 1.212 121.575 120.400 -0.061 0.000 2.276 129 K HA 0.223 4.543 4.320 -0.000 0.000 0.283 129 K C -0.935 175.600 176.600 -0.109 0.000 1.044 129 K CA -0.375 55.888 56.287 -0.040 0.000 0.944 129 K CB 0.883 33.381 32.500 -0.003 0.000 1.012 129 K HN 0.307 nan 8.250 nan 0.000 0.472 130 V N 5.332 125.182 119.914 -0.108 0.000 2.577 130 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 130 V C -1.531 174.402 176.094 -0.269 0.000 1.042 130 V CA -0.637 61.555 62.300 -0.179 0.000 0.872 130 V CB 1.959 33.704 31.823 -0.131 0.000 0.998 130 V HN 0.551 nan 8.190 nan 0.000 0.423 131 V N 7.817 127.519 119.914 -0.353 0.000 2.378 131 V HA 0.528 4.648 4.120 -0.000 0.000 0.288 131 V C -0.131 175.822 176.094 -0.236 0.000 1.016 131 V CA -0.686 61.296 62.300 -0.530 0.000 0.840 131 V CB 1.569 33.007 31.823 -0.643 0.000 0.994 131 V HN 0.705 nan 8.190 nan 0.000 0.431 132 I N 3.776 124.253 120.570 -0.154 0.000 2.441 132 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 132 I C 0.847 177.020 176.117 0.092 0.000 1.049 132 I CA -0.065 61.245 61.300 0.018 0.000 1.381 132 I CB 1.271 39.287 38.000 0.026 0.000 1.409 132 I HN 0.713 nan 8.210 nan 0.000 0.523 133 A N 6.513 129.474 122.820 0.236 0.000 2.650 133 A HA 0.284 4.604 4.320 -0.000 0.000 0.320 133 A C 1.138 178.883 177.584 0.269 0.000 1.466 133 A CA -0.313 51.894 52.037 0.283 0.000 1.099 133 A CB 0.375 19.634 19.000 0.432 0.000 1.136 133 A HN 0.698 nan 8.150 nan 0.000 0.532 134 V N 2.338 122.373 119.914 0.201 0.000 2.469 134 V HA -0.201 3.919 4.120 -0.000 0.000 0.251 134 V C 2.133 178.368 176.094 0.236 0.000 1.064 134 V CA 2.827 65.254 62.300 0.211 0.000 1.066 134 V CB -0.470 31.445 31.823 0.152 0.000 0.667 134 V HN 0.952 nan 8.190 nan 0.000 0.461 135 D N -0.273 120.240 120.400 0.188 0.000 2.350 135 D HA -0.021 4.619 4.640 -0.000 0.000 0.216 135 D C 1.612 178.042 176.300 0.217 0.000 0.968 135 D CA 1.235 55.332 54.000 0.162 0.000 0.894 135 D CB -0.308 40.571 40.800 0.133 0.000 0.909 135 D HN 0.541 nan 8.370 nan 0.000 0.520 136 G N -0.654 108.297 108.800 0.252 0.000 3.453 136 G HA2 0.249 4.209 3.960 -0.000 0.000 0.263 136 G HA3 0.249 4.209 3.960 -0.000 0.000 0.263 136 G C -0.085 175.074 174.900 0.431 0.000 1.060 136 G CA -0.309 44.984 45.100 0.321 0.000 0.793 136 G HN 0.258 nan 8.290 nan 0.000 0.532 137 C N 0.043 119.563 119.300 0.368 0.000 2.435 137 C HA 0.944 5.404 4.460 -0.000 0.000 0.333 137 C C 0.693 175.890 174.990 0.345 0.000 1.202 137 C CA -0.297 58.949 59.018 0.380 0.000 1.830 137 C CB 1.007 28.975 27.740 0.380 0.000 2.326 137 C HN 0.458 nan 8.230 nan 0.000 0.507 138 G N 1.127 110.158 108.800 0.385 0.000 2.673 138 G HA2 0.676 4.636 3.960 -0.000 0.000 0.292 138 G HA3 0.676 4.636 3.960 -0.000 0.000 0.292 138 G C -1.446 173.564 174.900 0.184 0.000 1.450 138 G CA -0.169 45.037 45.100 0.178 0.000 0.837 138 G HN 0.729 nan 8.290 nan 0.000 0.505 139 S N -1.032 114.709 115.700 0.068 0.000 2.667 139 S HA 0.356 4.826 4.470 -0.000 0.000 0.292 139 S C 0.793 175.382 174.600 -0.018 0.000 1.126 139 S CA -0.711 57.547 58.200 0.097 0.000 0.881 139 S CB 2.183 65.487 63.200 0.173 0.000 1.132 139 S HN 0.650 nan 8.310 nan 0.000 0.492 140 Q N 0.719 120.533 119.800 0.024 0.000 2.291 140 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 140 Q C 0.584 176.564 176.000 -0.033 0.000 0.970 140 Q CA 0.725 56.521 55.803 -0.010 0.000 0.876 140 Q CB 0.139 28.898 28.738 0.034 0.000 0.935 140 Q HN 0.590 nan 8.270 nan 0.000 0.455 141 S N -1.483 114.185 115.700 -0.054 0.000 2.526 141 S HA 0.146 4.616 4.470 -0.000 0.000 0.293 141 S C 0.401 174.967 174.600 -0.056 0.000 1.092 141 S CA -0.854 57.308 58.200 -0.064 0.000 0.980 141 S CB 2.392 65.545 63.200 -0.079 0.000 1.048 141 S HN 0.212 nan 8.310 nan 0.000 0.483 142 Q N 2.818 122.595 119.800 -0.037 0.000 2.124 142 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 142 Q C 1.823 177.838 176.000 0.025 0.000 0.977 142 Q CA 2.116 57.917 55.803 -0.003 0.000 0.850 142 Q CB -0.975 27.756 28.738 -0.012 0.000 0.901 142 Q HN 1.018 nan 8.270 nan 0.000 0.429 143 G N 0.703 109.489 108.800 -0.024 0.000 2.418 143 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 143 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 143 G C 1.015 175.867 174.900 -0.079 0.000 1.158 143 G CA 1.001 46.078 45.100 -0.039 0.000 0.771 143 G HN 0.373 nan 8.290 nan 0.000 0.545 144 D N -0.203 120.096 120.400 -0.167 0.000 2.123 144 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 144 D C 2.003 178.186 176.300 -0.194 0.000 0.992 144 D CA 1.422 55.212 54.000 -0.350 0.000 0.833 144 D CB -0.354 39.894 40.800 -0.919 0.000 0.954 144 D HN 0.524 nan 8.370 nan 0.000 0.455 145 H N 0.031 119.006 119.070 -0.158 0.000 2.299 145 H HA -0.066 4.490 4.556 -0.000 0.000 0.302 145 H C 2.179 177.491 175.328 -0.027 0.000 1.078 145 H CA 2.101 58.129 56.048 -0.032 0.000 1.323 145 H CB -0.459 29.300 29.762 -0.005 0.000 1.381 145 H HN 0.048 nan 8.280 nan 0.000 0.498 146 C N 0.371 119.656 119.300 -0.025 0.000 2.413 146 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 146 C C 2.841 177.754 174.990 -0.128 0.000 1.236 146 C CA 1.689 60.661 59.018 -0.076 0.000 1.735 146 C CB -1.065 26.691 27.740 0.027 0.000 2.031 146 C HN 0.733 nan 8.230 nan 0.000 0.474 147 T N 1.004 115.500 114.554 -0.096 0.000 2.788 147 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 147 T C 2.046 176.673 174.700 -0.123 0.000 1.044 147 T CA 1.623 63.668 62.100 -0.091 0.000 1.139 147 T CB -0.356 68.472 68.868 -0.065 0.000 0.867 147 T HN 0.659 nan 8.240 nan 0.000 0.454 148 A N 1.340 124.081 122.820 -0.132 0.000 1.929 148 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 148 A C 2.208 179.650 177.584 -0.237 0.000 1.176 148 A CA 0.799 52.746 52.037 -0.150 0.000 0.628 148 A CB -0.521 18.445 19.000 -0.057 0.000 0.816 148 A HN 0.351 nan 8.150 nan 0.000 0.444 149 I N 0.250 120.655 120.570 -0.275 0.000 2.142 149 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 149 I C 2.584 178.571 176.117 -0.217 0.000 1.078 149 I CA 1.658 62.804 61.300 -0.256 0.000 1.343 149 I CB -1.639 36.188 38.000 -0.288 0.000 1.046 149 I HN 0.480 nan 8.210 nan 0.000 0.405 150 Q N -0.143 119.547 119.800 -0.183 0.000 2.135 150 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 150 Q C 2.219 178.090 176.000 -0.216 0.000 0.981 150 Q CA 1.307 57.018 55.803 -0.153 0.000 0.856 150 Q CB -0.297 28.377 28.738 -0.107 0.000 0.902 150 Q HN 0.331 nan 8.270 nan 0.000 0.425 151 L N 0.332 121.384 121.223 -0.285 0.000 2.017 151 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 151 L C 2.027 178.378 176.870 -0.864 0.000 1.073 151 L CA 1.812 56.389 54.840 -0.440 0.000 0.745 151 L CB -0.442 41.389 42.059 -0.380 0.000 0.894 151 L HN 0.246 nan 8.230 nan 0.000 0.432 152 M N -1.324 117.779 119.600 -0.829 0.000 2.213 152 M HA -0.228 4.252 4.480 -0.000 0.000 0.263 152 M C 2.180 178.259 176.300 -0.368 0.000 1.062 152 M CA 1.524 56.323 55.300 -0.836 0.000 1.105 152 M CB -0.371 31.956 32.600 -0.454 0.000 1.385 152 M HN 0.387 nan 8.290 nan 0.000 0.417 153 Q N -0.161 119.500 119.800 -0.233 0.000 2.224 153 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 153 Q C 2.087 178.063 176.000 -0.041 0.000 0.970 153 Q CA 1.754 57.512 55.803 -0.075 0.000 0.865 153 Q CB -0.191 28.515 28.738 -0.054 0.000 0.922 153 Q HN 0.597 nan 8.270 nan 0.000 0.445 154 S N -0.723 114.907 115.700 -0.118 0.000 2.555 154 S HA -0.077 4.393 4.470 -0.000 0.000 0.230 154 S C 0.754 175.485 174.600 0.218 0.000 0.978 154 S CA 0.075 58.280 58.200 0.009 0.000 0.934 154 S CB -0.120 63.075 63.200 -0.008 0.000 0.766 154 S HN 0.419 nan 8.310 nan 0.000 0.533 155 W N 1.736 123.056 121.300 0.033 0.000 3.330 155 W HA 0.514 5.174 4.660 -0.000 0.000 0.348 155 W C 2.112 178.661 176.519 0.049 0.000 1.205 155 W CA -1.234 56.131 57.345 0.033 0.000 1.841 155 W CB -1.422 28.053 29.460 0.026 0.000 1.084 155 W HN 0.378 nan 8.180 nan 0.000 0.665 156 S N 1.028 116.882 115.700 0.257 0.000 2.392 156 S HA -0.169 4.301 4.470 -0.000 0.000 0.232 156 S C 2.216 176.897 174.600 0.134 0.000 1.041 156 S CA 2.211 60.525 58.200 0.189 0.000 1.026 156 S CB -0.389 62.882 63.200 0.118 0.000 0.845 156 S HN 0.330 nan 8.310 nan 0.000 0.465 157 G N 0.298 109.166 108.800 0.114 0.000 2.450 157 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 157 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 157 G C 0.905 175.839 174.900 0.056 0.000 1.130 157 G CA 1.074 46.215 45.100 0.069 0.000 0.760 157 G HN 0.516 nan 8.290 nan 0.000 0.557 158 D N -0.410 120.031 120.400 0.068 0.000 2.363 158 D HA 0.282 4.922 4.640 -0.000 0.000 0.214 158 D C 1.700 178.023 176.300 0.039 0.000 1.093 158 D CA 0.650 54.664 54.000 0.023 0.000 0.837 158 D CB 0.260 41.036 40.800 -0.039 0.000 0.948 158 D HN 0.358 nan 8.370 nan 0.000 0.507 159 G N 0.713 109.570 108.800 0.095 0.000 2.144 159 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 159 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 159 G C 0.186 175.172 174.900 0.143 0.000 0.988 159 G CA -0.045 45.122 45.100 0.112 0.000 0.659 159 G HN 0.432 nan 8.290 nan 0.000 0.522 160 C N 1.724 121.145 119.300 0.201 0.000 2.319 160 C HA 0.920 5.380 4.460 -0.000 0.000 0.323 160 C C 0.038 175.198 174.990 0.283 0.000 1.277 160 C CA -0.738 58.401 59.018 0.201 0.000 1.517 160 C CB -0.589 27.343 27.740 0.321 0.000 2.206 160 C HN 0.982 nan 8.230 nan 0.000 0.486 161 Y N 4.920 125.268 120.300 0.079 0.000 2.638 161 Y HA 0.858 5.408 4.550 -0.000 0.000 0.339 161 Y C -0.949 174.980 175.900 0.047 0.000 1.084 161 Y CA -1.793 56.342 58.100 0.058 0.000 1.068 161 Y CB 0.788 39.277 38.460 0.047 0.000 1.294 161 Y HN 0.388 nan 8.280 nan 0.000 0.480 162 I N 2.234 122.934 120.570 0.216 0.000 2.404 162 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 162 I C -0.125 176.110 176.117 0.196 0.000 0.992 162 I CA -0.245 61.114 61.300 0.099 0.000 1.149 162 I CB 1.123 39.162 38.000 0.064 0.000 1.315 162 I HN 0.824 nan 8.210 nan 0.000 0.446 163 S N 3.818 119.598 115.700 0.134 0.000 2.851 163 S HA 0.799 5.269 4.470 -0.000 0.000 0.313 163 S C -0.466 174.228 174.600 0.156 0.000 1.163 163 S CA -0.277 58.034 58.200 0.185 0.000 0.850 163 S CB 1.913 65.264 63.200 0.251 0.000 1.245 163 S HN 0.747 nan 8.310 nan 0.000 0.558 164 T N -0.506 114.148 114.554 0.166 0.000 2.932 164 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 164 T C 1.306 176.124 174.700 0.196 0.000 1.039 164 T CA 0.092 62.291 62.100 0.165 0.000 1.024 164 T CB 1.162 70.108 68.868 0.130 0.000 1.090 164 T HN 0.745 nan 8.240 nan 0.000 0.496 165 S N 0.166 115.968 115.700 0.169 0.000 2.383 165 S HA -0.224 4.245 4.470 -0.000 0.000 0.229 165 S C 1.709 176.382 174.600 0.122 0.000 1.030 165 S CA 1.463 59.724 58.200 0.102 0.000 1.002 165 S CB -0.778 62.202 63.200 -0.367 0.000 0.829 165 S HN 0.867 nan 8.310 nan 0.000 0.467 166 E N 0.830 121.102 120.200 0.120 0.000 2.106 166 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 166 E C 2.128 178.812 176.600 0.140 0.000 0.984 166 E CA 1.002 57.471 56.400 0.116 0.000 0.806 166 E CB -0.334 29.442 29.700 0.127 0.000 0.750 166 E HN 0.574 nan 8.360 nan 0.000 0.458 167 S N -0.103 115.687 115.700 0.151 0.000 2.383 167 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 167 S C 1.901 176.607 174.600 0.176 0.000 1.026 167 S CA 0.911 59.203 58.200 0.153 0.000 0.981 167 S CB -0.197 63.095 63.200 0.153 0.000 0.818 167 S HN 0.296 nan 8.310 nan 0.000 0.472 168 I N 0.813 121.509 120.570 0.209 0.000 2.202 168 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 168 I C 2.115 178.364 176.117 0.220 0.000 1.091 168 I CA 0.724 62.156 61.300 0.221 0.000 1.368 168 I CB -0.313 37.850 38.000 0.271 0.000 1.058 168 I HN 0.271 nan 8.210 nan 0.000 0.410 169 L N -0.204 121.164 121.223 0.240 0.000 2.013 169 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 169 L C 2.427 179.400 176.870 0.172 0.000 1.073 169 L CA 2.012 56.970 54.840 0.197 0.000 0.753 169 L CB -0.605 41.535 42.059 0.135 0.000 0.890 169 L HN 0.238 nan 8.230 nan 0.000 0.432 170 M N -1.731 117.970 119.600 0.169 0.000 2.419 170 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 170 M C 2.172 178.558 176.300 0.143 0.000 1.082 170 M CA 1.097 56.501 55.300 0.172 0.000 1.119 170 M CB -0.936 31.762 32.600 0.163 0.000 1.398 170 M HN 0.365 nan 8.290 nan 0.000 0.453 171 Q N 0.336 120.218 119.800 0.138 0.000 2.084 171 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 171 Q C 2.117 178.175 176.000 0.097 0.000 0.978 171 Q CA 1.176 57.051 55.803 0.120 0.000 0.844 171 Q CB -0.162 28.660 28.738 0.141 0.000 0.898 171 Q HN 0.458 nan 8.270 nan 0.000 0.426 172 L N -0.423 120.860 121.223 0.100 0.000 2.156 172 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 172 L C 1.789 178.632 176.870 -0.046 0.000 1.095 172 L CA 0.455 55.328 54.840 0.054 0.000 0.770 172 L CB -0.061 42.075 42.059 0.128 0.000 0.914 172 L HN 0.206 nan 8.230 nan 0.000 0.439 173 L N -1.057 120.217 121.223 0.085 0.000 2.168 173 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 173 L C 1.601 178.595 176.870 0.206 0.000 1.078 173 L CA 1.067 55.999 54.840 0.153 0.000 0.780 173 L CB -0.319 41.914 42.059 0.289 0.000 0.939 173 L HN 0.130 nan 8.230 nan 0.000 0.451 174 K N -1.544 118.952 120.400 0.161 0.000 3.606 174 K HA -0.226 4.094 4.320 -0.000 0.000 0.279 174 K C 0.096 176.735 176.600 0.064 0.000 1.137 174 K CA 1.566 57.930 56.287 0.129 0.000 1.058 174 K CB -1.156 31.445 32.500 0.169 0.000 1.343 174 K HN 0.420 nan 8.250 nan 0.000 0.462 175 D N -1.720 118.706 120.400 0.043 0.000 2.878 175 D HA 0.386 5.026 4.640 -0.000 0.000 0.211 175 D C 0.119 176.306 176.300 -0.188 0.000 1.271 175 D CA 0.494 54.461 54.000 -0.056 0.000 0.845 175 D CB 1.616 42.402 40.800 -0.024 0.000 1.679 175 D HN 0.001 nan 8.370 nan 0.000 0.536 176 A N 2.134 124.693 122.820 -0.435 0.000 2.121 176 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 176 A C 1.727 179.063 177.584 -0.413 0.000 1.154 176 A CA 1.809 53.283 52.037 -0.938 0.000 0.679 176 A CB -0.254 18.196 19.000 -0.916 0.000 0.795 176 A HN 0.514 nan 8.150 nan 0.000 0.458 177 S N -0.478 115.121 115.700 -0.168 0.000 2.593 177 S HA 0.002 4.472 4.470 -0.000 0.000 0.217 177 S C 0.506 175.130 174.600 0.041 0.000 0.966 177 S CA 0.073 58.249 58.200 -0.039 0.000 0.914 177 S CB -0.460 62.719 63.200 -0.035 0.000 0.776 177 S HN 0.542 nan 8.310 nan 0.000 0.523 178 D N 2.996 123.444 120.400 0.080 0.000 2.525 178 D HA 0.047 4.687 4.640 -0.000 0.000 0.235 178 D C -1.470 174.962 176.300 0.221 0.000 1.137 178 D CA -1.069 53.039 54.000 0.181 0.000 0.868 178 D CB 1.212 42.194 40.800 0.304 0.000 1.180 178 D HN 0.066 nan 8.370 nan 0.000 0.465 179 P HA -0.174 nan 4.420 nan 0.000 0.217 179 P C 1.302 178.709 177.300 0.178 0.000 1.148 179 P CA 0.984 64.188 63.100 0.173 0.000 0.834 179 P CB 0.058 31.857 31.700 0.165 0.000 0.783 180 V N -5.517 114.527 119.914 0.217 0.000 3.541 180 V HA 0.030 4.150 4.120 -0.000 0.000 0.267 180 V C 1.948 178.116 176.094 0.124 0.000 1.213 180 V CA 0.330 62.700 62.300 0.115 0.000 1.149 180 V CB -1.738 30.077 31.823 -0.014 0.000 0.822 180 V HN -0.091 nan 8.190 nan 0.000 0.462 181 F N 2.520 122.515 119.950 0.075 0.000 2.091 181 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 181 F C 2.380 178.198 175.800 0.030 0.000 1.103 181 F CA 2.580 60.614 58.000 0.056 0.000 1.228 181 F CB -0.217 38.823 39.000 0.067 0.000 0.984 181 F HN 0.237 nan 8.300 nan 0.000 0.477 182 K N -0.178 120.268 120.400 0.077 0.000 2.152 182 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 182 K C 1.842 178.373 176.600 -0.114 0.000 1.048 182 K CA 2.132 58.402 56.287 -0.029 0.000 0.933 182 K CB -0.696 31.844 32.500 0.065 0.000 0.721 182 K HN 0.300 nan 8.250 nan 0.000 0.447 183 T N 0.798 115.302 114.554 -0.084 0.000 2.857 183 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 183 T C 1.446 176.054 174.700 -0.154 0.000 1.048 183 T CA 1.038 63.079 62.100 -0.098 0.000 1.139 183 T CB -0.028 68.800 68.868 -0.067 0.000 0.874 183 T HN 0.066 nan 8.240 nan 0.000 0.455 184 I N 1.422 121.867 120.570 -0.209 0.000 2.703 184 I HA 0.172 4.342 4.170 -0.000 0.000 0.259 184 I C 2.823 178.755 176.117 -0.308 0.000 1.151 184 I CA 0.138 61.301 61.300 -0.228 0.000 1.470 184 I CB -1.636 36.255 38.000 -0.181 0.000 1.112 184 I HN 0.134 nan 8.210 nan 0.000 0.437 185 A N 2.047 124.562 122.820 -0.508 0.000 1.927 185 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 185 A C 0.062 177.497 177.584 -0.249 0.000 1.185 185 A CA 1.948 53.667 52.037 -0.530 0.000 0.639 185 A CB -2.085 16.506 19.000 -0.683 0.000 0.820 185 A HN 0.290 nan 8.150 nan 0.000 0.451 186 P HA -0.108 nan 4.420 nan 0.000 0.219 186 P C 1.304 178.535 177.300 -0.115 0.000 1.146 186 P CA 0.741 63.768 63.100 -0.121 0.000 0.808 186 P CB -0.146 31.491 31.700 -0.106 0.000 0.779 187 L N -2.109 119.025 121.223 -0.149 0.000 2.093 187 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 187 L C 2.402 179.194 176.870 -0.130 0.000 1.085 187 L CA 1.424 56.163 54.840 -0.168 0.000 0.755 187 L CB -0.735 41.200 42.059 -0.206 0.000 0.904 187 L HN -0.011 nan 8.230 nan 0.000 0.435 188 M N -0.765 118.776 119.600 -0.098 0.000 2.492 188 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 188 M C 1.859 178.163 176.300 0.007 0.000 1.090 188 M CA 1.287 56.568 55.300 -0.033 0.000 1.110 188 M CB 0.004 32.595 32.600 -0.015 0.000 1.407 188 M HN 0.071 nan 8.290 nan 0.000 0.470 189 K N -0.028 120.365 120.400 -0.013 0.000 2.366 189 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 189 K C 0.279 176.897 176.600 0.029 0.000 1.044 189 K CA 0.361 56.653 56.287 0.008 0.000 0.973 189 K CB 0.105 32.599 32.500 -0.009 0.000 0.767 189 K HN 0.447 nan 8.250 nan 0.000 0.475 190 Q N 1.163 120.989 119.800 0.044 0.000 2.373 190 Q HA 0.047 4.387 4.340 -0.000 0.000 0.255 190 Q C -0.145 175.953 176.000 0.164 0.000 0.980 190 Q CA 0.155 56.027 55.803 0.114 0.000 0.882 190 Q CB 0.949 29.767 28.738 0.133 0.000 1.249 190 Q HN 0.122 nan 8.270 nan 0.000 0.438 191 T N -1.559 113.029 114.554 0.058 0.000 2.824 191 T HA 0.337 4.687 4.350 -0.000 0.000 0.280 191 T C -0.414 173.963 174.700 -0.538 0.000 0.995 191 T CA -0.937 61.101 62.100 -0.103 0.000 1.009 191 T CB 0.738 69.574 68.868 -0.053 0.000 0.955 191 T HN 0.435 nan 8.240 nan 0.000 0.452 192 H N 3.150 121.742 119.070 -0.796 0.000 2.972 192 H HA 0.165 4.721 4.556 -0.000 0.000 0.343 192 H C -1.210 173.753 175.328 -0.608 0.000 1.054 192 H CA -1.116 54.224 56.048 -1.179 0.000 1.412 192 H CB 0.373 29.766 29.762 -0.614 0.000 1.385 192 H HN 0.452 nan 8.280 nan 0.000 0.600 193 P HA -0.079 nan 4.420 nan 0.000 0.218 193 P C -0.149 177.098 177.300 -0.089 0.000 1.149 193 P CA 1.316 64.325 63.100 -0.153 0.000 0.817 193 P CB 0.522 32.178 31.700 -0.073 0.000 0.785 194 I N 0.192 120.716 120.570 -0.075 0.000 2.382 194 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 194 I C 0.701 176.765 176.117 -0.089 0.000 1.007 194 I CA -1.383 59.881 61.300 -0.059 0.000 1.142 194 I CB 1.112 39.090 38.000 -0.036 0.000 1.289 194 I HN -0.220 nan 8.210 nan 0.000 0.453 195 R N 7.169 127.617 120.500 -0.086 0.000 3.058 195 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 195 R C -0.762 175.451 176.300 -0.145 0.000 0.791 195 R CA 0.900 56.940 56.100 -0.101 0.000 1.034 195 R CB -0.142 30.118 30.300 -0.068 0.000 0.950 195 R HN 0.775 nan 8.270 nan 0.000 0.386 196 I N 0.000 120.439 120.570 -0.218 0.000 2.984 196 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 196 I CA 0.000 61.169 61.300 -0.219 0.000 1.566 196 I CB 0.000 37.769 38.000 -0.386 0.000 1.214 196 I HN 0.000 nan 8.210 nan 0.000 0.494