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 2fv2_1_C DATA FIRST_RESID 2 DATA SEQUENCE DREKIYQWIN ELSSPETREN ALLELSKKRE SVPDLAPMLW HSFGTIAALL DATA SEQUENCE QEIVNIYPSI NPPTLTAHQS NRVCNALALL QCVASHPETR SAFLAAHIPL DATA SEQUENCE FLYPFLHTVS KTRPFEYLRL TSLGVIGALV KTDEQEVINF LLTTEIIPLC DATA SEQUENCE LRIMESGSEL SKTVATFILQ KILLDDTGLA YICQTYERFS HVAMILGKMV DATA SEQUENCE LQLSKEPSAR LLKHVVRCYL RLSDNPRARE ALRQCLPDQL KDTTFAQVLK DATA SEQUENCE DDTTTKRWLA QLVKNLQE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.327 176.300 0.045 0.000 2.045 2 D CA 0.000 54.023 54.000 0.038 0.000 0.868 2 D CB 0.000 40.822 40.800 0.037 0.000 0.688 3 R N 0.540 121.071 120.500 0.051 0.000 2.954 3 R HA 0.501 4.841 4.340 -0.000 0.000 0.276 3 R C 0.628 176.941 176.300 0.022 0.000 1.218 3 R CA 0.022 56.155 56.100 0.055 0.000 1.149 3 R CB 0.306 30.649 30.300 0.072 0.000 1.112 3 R HN 0.168 nan 8.270 nan 0.000 0.577 4 E N -0.390 119.797 120.200 -0.022 0.000 3.622 4 E HA -0.007 4.343 4.350 -0.000 0.000 0.134 4 E C 0.422 176.865 176.600 -0.262 0.000 1.764 4 E CA -0.476 55.856 56.400 -0.113 0.000 1.042 4 E CB -0.454 29.176 29.700 -0.116 0.000 1.968 4 E HN 0.479 nan 8.360 nan 0.000 0.821 5 K N 1.123 121.156 120.400 -0.613 0.000 2.551 5 K HA 0.305 4.625 4.320 -0.000 0.000 0.192 5 K C 1.903 177.812 176.600 -1.153 0.000 1.027 5 K CA 0.565 56.248 56.287 -1.006 0.000 1.059 5 K CB -0.198 31.407 32.500 -1.491 0.000 0.831 5 K HN 0.340 nan 8.250 nan 0.000 0.508 6 I N -0.361 119.875 120.570 -0.556 0.000 2.127 6 I HA -0.381 3.789 4.170 -0.000 0.000 0.241 6 I C 1.571 177.701 176.117 0.020 0.000 1.075 6 I CA 1.728 63.050 61.300 0.038 0.000 1.334 6 I CB -0.057 37.992 38.000 0.081 0.000 1.040 6 I HN 0.182 nan 8.210 nan 0.000 0.405 7 Y N 0.954 121.226 120.300 -0.047 0.000 2.274 7 Y HA -0.297 4.253 4.550 -0.000 0.000 0.290 7 Y C 2.836 178.716 175.900 -0.034 0.000 1.145 7 Y CA 2.091 60.183 58.100 -0.013 0.000 1.203 7 Y CB -0.317 38.126 38.460 -0.030 0.000 0.984 7 Y HN 0.385 nan 8.280 nan 0.000 0.533 8 Q N -0.426 119.376 119.800 0.003 0.000 2.016 8 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 8 Q C 1.959 177.978 176.000 0.032 0.000 0.978 8 Q CA 1.870 57.632 55.803 -0.068 0.000 0.833 8 Q CB -0.348 28.235 28.738 -0.259 0.000 0.895 8 Q HN 0.502 nan 8.270 nan 0.000 0.427 9 W N 0.770 122.099 121.300 0.047 0.000 2.335 9 W HA -0.184 4.476 4.660 -0.000 0.000 0.311 9 W C 2.073 178.603 176.519 0.018 0.000 1.213 9 W CA 0.692 58.052 57.345 0.025 0.000 1.274 9 W CB -0.840 28.627 29.460 0.012 0.000 1.148 9 W HN 0.275 nan 8.180 nan 0.000 0.498 10 I N 0.326 121.050 120.570 0.257 0.000 2.264 10 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 10 I C 2.010 178.198 176.117 0.118 0.000 1.111 10 I CA 1.573 62.959 61.300 0.143 0.000 1.382 10 I CB -0.824 37.232 38.000 0.093 0.000 1.060 10 I HN 0.062 nan 8.210 nan 0.000 0.418 11 N N 0.725 119.504 118.700 0.132 0.000 2.120 11 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 11 N C 1.328 176.894 175.510 0.093 0.000 1.024 11 N CA 1.287 54.405 53.050 0.112 0.000 0.852 11 N CB -0.011 38.536 38.487 0.100 0.000 1.003 11 N HN 0.516 nan 8.380 nan 0.000 0.424 12 E N 0.942 121.202 120.200 0.100 0.000 2.463 12 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 12 E C 1.338 177.977 176.600 0.064 0.000 1.083 12 E CA 0.029 56.479 56.400 0.083 0.000 0.872 12 E CB -0.088 29.671 29.700 0.098 0.000 0.966 12 E HN 0.434 nan 8.360 nan 0.000 0.491 13 L N 1.520 122.776 121.223 0.054 0.000 2.201 13 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 13 L C 2.656 179.519 176.870 -0.012 0.000 1.105 13 L CA 1.412 56.262 54.840 0.016 0.000 0.775 13 L CB -0.398 41.660 42.059 -0.002 0.000 0.913 13 L HN 0.300 nan 8.230 nan 0.000 0.440 14 S N -1.851 113.846 115.700 -0.004 0.000 2.371 14 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 14 S C 1.390 175.987 174.600 -0.005 0.000 1.029 14 S CA 0.406 58.594 58.200 -0.020 0.000 0.978 14 S CB -0.364 62.839 63.200 0.005 0.000 0.833 14 S HN 0.251 nan 8.310 nan 0.000 0.466 15 S N 3.459 119.169 115.700 0.016 0.000 2.429 15 S HA 0.286 4.756 4.470 -0.000 0.000 0.292 15 S C -1.622 172.983 174.600 0.009 0.000 1.183 15 S CA -1.532 56.678 58.200 0.017 0.000 1.088 15 S CB 0.410 63.627 63.200 0.029 0.000 1.018 15 S HN 0.123 nan 8.310 nan 0.000 0.511 16 P HA -0.191 nan 4.420 nan 0.000 0.219 16 P C 0.570 177.871 177.300 0.001 0.000 1.158 16 P CA 1.430 64.526 63.100 -0.008 0.000 0.895 16 P CB 0.113 31.807 31.700 -0.010 0.000 0.792 17 E N -1.698 118.508 120.200 0.010 0.000 2.416 17 E HA 0.003 4.353 4.350 -0.000 0.000 0.189 17 E C 0.770 177.386 176.600 0.027 0.000 1.091 17 E CA 0.795 57.205 56.400 0.017 0.000 0.889 17 E CB -0.319 29.392 29.700 0.018 0.000 1.015 17 E HN 0.415 nan 8.360 nan 0.000 0.479 18 T N -3.582 110.990 114.554 0.029 0.000 3.046 18 T HA 0.053 4.403 4.350 -0.000 0.000 0.270 18 T C 1.545 176.274 174.700 0.048 0.000 0.920 18 T CA -0.495 61.633 62.100 0.046 0.000 0.874 18 T CB 0.063 68.964 68.868 0.056 0.000 1.214 18 T HN 0.124 nan 8.240 nan 0.000 0.536 19 R N 1.485 122.000 120.500 0.024 0.000 2.161 19 R HA 0.308 4.648 4.340 -0.000 0.000 0.213 19 R C 2.188 178.484 176.300 -0.006 0.000 1.055 19 R CA 0.890 56.997 56.100 0.012 0.000 0.996 19 R CB -0.371 29.923 30.300 -0.009 0.000 0.901 19 R HN 0.451 nan 8.270 nan 0.000 0.456 20 E N 1.460 121.655 120.200 -0.008 0.000 2.038 20 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 20 E C 1.326 177.918 176.600 -0.014 0.000 1.000 20 E CA 1.757 58.147 56.400 -0.017 0.000 0.803 20 E CB -0.085 29.613 29.700 -0.003 0.000 0.750 20 E HN 0.411 nan 8.360 nan 0.000 0.448 21 N N -0.538 118.164 118.700 0.002 0.000 2.331 21 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 21 N C 1.431 176.896 175.510 -0.075 0.000 1.019 21 N CA 1.081 54.121 53.050 -0.016 0.000 0.881 21 N CB -0.048 38.453 38.487 0.022 0.000 0.972 21 N HN 0.267 nan 8.380 nan 0.000 0.435 22 A N 0.273 123.074 122.820 -0.032 0.000 1.930 22 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 22 A C 2.085 179.584 177.584 -0.142 0.000 1.175 22 A CA 0.847 52.850 52.037 -0.057 0.000 0.627 22 A CB -0.618 18.433 19.000 0.085 0.000 0.815 22 A HN 0.274 nan 8.150 nan 0.000 0.443 23 L N -0.820 120.349 121.223 -0.090 0.000 1.994 23 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 23 L C 2.628 179.418 176.870 -0.134 0.000 1.071 23 L CA 1.447 56.232 54.840 -0.091 0.000 0.745 23 L CB -0.589 41.432 42.059 -0.063 0.000 0.892 23 L HN 0.480 nan 8.230 nan 0.000 0.431 24 L N -0.307 120.837 121.223 -0.132 0.000 1.990 24 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 24 L C 2.876 179.596 176.870 -0.250 0.000 1.072 24 L CA 1.533 56.289 54.840 -0.140 0.000 0.755 24 L CB -0.276 41.722 42.059 -0.101 0.000 0.889 24 L HN 0.336 nan 8.230 nan 0.000 0.432 25 E N 0.072 120.018 120.200 -0.424 0.000 2.051 25 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 25 E C 2.282 178.439 176.600 -0.739 0.000 0.991 25 E CA 1.410 57.347 56.400 -0.771 0.000 0.799 25 E CB -0.461 28.329 29.700 -1.517 0.000 0.748 25 E HN 0.547 nan 8.360 nan 0.000 0.449 26 L N 1.526 122.415 121.223 -0.557 0.000 2.083 26 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 26 L C 2.734 179.505 176.870 -0.165 0.000 1.083 26 L CA 1.388 56.062 54.840 -0.277 0.000 0.752 26 L CB -0.553 41.437 42.059 -0.115 0.000 0.899 26 L HN 0.139 nan 8.230 nan 0.000 0.433 27 S N 0.098 115.707 115.700 -0.152 0.000 2.356 27 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 27 S C 1.926 176.480 174.600 -0.077 0.000 1.032 27 S CA 1.035 59.185 58.200 -0.084 0.000 1.005 27 S CB -0.332 62.831 63.200 -0.061 0.000 0.867 27 S HN 0.393 nan 8.310 nan 0.000 0.449 28 K N 1.058 121.389 120.400 -0.114 0.000 2.097 28 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 28 K C 1.867 178.424 176.600 -0.071 0.000 1.050 28 K CA 0.934 57.169 56.287 -0.086 0.000 0.938 28 K CB -0.103 32.334 32.500 -0.105 0.000 0.718 28 K HN 0.193 nan 8.250 nan 0.000 0.442 29 K N 1.327 121.662 120.400 -0.108 0.000 2.525 29 K HA -0.021 4.299 4.320 -0.000 0.000 0.192 29 K C 1.640 178.236 176.600 -0.006 0.000 1.029 29 K CA 0.320 56.583 56.287 -0.040 0.000 1.029 29 K CB -0.041 32.442 32.500 -0.029 0.000 0.814 29 K HN 0.188 nan 8.250 nan 0.000 0.503 30 R N 2.060 122.548 120.500 -0.021 0.000 2.171 30 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 30 R C 0.086 176.394 176.300 0.013 0.000 1.116 30 R CA 1.691 57.790 56.100 -0.002 0.000 0.901 30 R CB -0.125 30.172 30.300 -0.005 0.000 0.850 30 R HN 0.155 nan 8.270 nan 0.000 0.431 31 E N 0.157 120.363 120.200 0.011 0.000 1.858 31 E HA 0.022 4.372 4.350 -0.000 0.000 0.267 31 E C -0.237 176.376 176.600 0.021 0.000 1.215 31 E CA 0.235 56.644 56.400 0.015 0.000 0.952 31 E CB 0.823 30.528 29.700 0.010 0.000 1.058 31 E HN 0.428 nan 8.360 nan 0.000 0.407 32 S N 1.672 117.390 115.700 0.030 0.000 1.610 32 S HA -0.084 4.386 4.470 -0.000 0.000 0.134 32 S C -0.201 174.426 174.600 0.044 0.000 0.563 32 S CA -0.197 58.025 58.200 0.037 0.000 1.548 32 S CB 0.233 63.459 63.200 0.044 0.000 0.843 32 S HN 0.177 nan 8.310 nan 0.000 0.275 33 V N 4.999 124.942 119.914 0.047 0.000 2.218 33 V HA 0.440 4.560 4.120 -0.000 0.000 0.261 33 V C -1.924 174.201 176.094 0.052 0.000 1.142 33 V CA -0.983 61.346 62.300 0.048 0.000 0.965 33 V CB 0.740 32.590 31.823 0.045 0.000 1.190 33 V HN 0.454 nan 8.190 nan 0.000 0.478 34 P HA 0.073 nan 4.420 nan 0.000 0.263 34 P C -0.056 177.334 177.300 0.151 0.000 1.386 34 P CA 0.506 63.660 63.100 0.089 0.000 0.797 34 P CB 0.234 31.972 31.700 0.064 0.000 1.381 35 D N -1.743 118.714 120.400 0.096 0.000 2.516 35 D HA 0.002 4.642 4.640 -0.000 0.000 0.241 35 D C 1.472 177.753 176.300 -0.032 0.000 1.246 35 D CA -0.316 53.718 54.000 0.056 0.000 0.808 35 D CB -0.443 40.391 40.800 0.057 0.000 1.147 35 D HN 0.021 nan 8.370 nan 0.000 0.527 36 L N 2.032 123.251 121.223 -0.007 0.000 2.079 36 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 36 L C 2.247 179.091 176.870 -0.042 0.000 1.081 36 L CA 1.873 56.696 54.840 -0.028 0.000 0.752 36 L CB -0.658 41.404 42.059 0.005 0.000 0.896 36 L HN 0.060 nan 8.230 nan 0.000 0.433 37 A N 0.217 122.998 122.820 -0.065 0.000 1.859 37 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 37 A C 0.225 177.743 177.584 -0.110 0.000 1.198 37 A CA 2.136 54.123 52.037 -0.084 0.000 0.629 37 A CB -2.120 16.805 19.000 -0.125 0.000 0.830 37 A HN 0.441 nan 8.150 nan 0.000 0.446 38 P HA -0.169 nan 4.420 nan 0.000 0.215 38 P C 1.696 179.069 177.300 0.121 0.000 1.153 38 P CA 1.582 64.649 63.100 -0.054 0.000 0.853 38 P CB -0.216 31.469 31.700 -0.026 0.000 0.788 39 M N -1.671 117.958 119.600 0.048 0.000 2.080 39 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 39 M C 2.141 178.462 176.300 0.034 0.000 1.068 39 M CA 1.892 57.208 55.300 0.026 0.000 1.109 39 M CB -1.126 31.371 32.600 -0.172 0.000 1.342 39 M HN -0.089 nan 8.290 nan 0.000 0.405 40 L N -1.136 120.093 121.223 0.010 0.000 1.989 40 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 40 L C 2.517 179.393 176.870 0.011 0.000 1.071 40 L CA 1.423 56.273 54.840 0.017 0.000 0.749 40 L CB -0.814 41.267 42.059 0.037 0.000 0.890 40 L HN 0.579 nan 8.230 nan 0.000 0.431 41 W N 0.499 121.691 121.300 -0.180 0.000 2.374 41 W HA -0.179 4.481 4.660 0.001 0.000 0.288 41 W C 2.018 178.360 176.519 -0.294 0.000 1.218 41 W CA 1.334 58.516 57.345 -0.272 0.000 1.245 41 W CB -0.183 29.039 29.460 -0.396 0.000 1.126 41 W HN 0.344 nan 8.180 nan 0.000 0.545 42 H N -0.080 119.099 119.070 0.182 0.000 2.524 42 H HA 0.170 4.726 4.556 -0.000 0.000 0.280 42 H C 0.086 175.463 175.328 0.083 0.000 1.018 42 H CA 0.389 56.516 56.048 0.132 0.000 1.165 42 H CB -0.050 29.806 29.762 0.156 0.000 1.411 42 H HN -0.190 nan 8.280 nan 0.000 0.569 43 S N 1.117 116.874 115.700 0.095 0.000 2.508 43 S HA 0.109 4.579 4.470 -0.000 0.000 0.284 43 S C -0.229 174.403 174.600 0.054 0.000 1.192 43 S CA -0.728 57.535 58.200 0.105 0.000 1.070 43 S CB 1.033 64.280 63.200 0.079 0.000 1.004 43 S HN 0.242 nan 8.310 nan 0.000 0.493 44 F N 3.540 123.482 119.950 -0.014 0.000 2.569 44 F HA 0.299 4.826 4.527 -0.000 0.000 0.395 44 F C 1.425 177.182 175.800 -0.071 0.000 1.028 44 F CA 0.551 58.526 58.000 -0.041 0.000 1.158 44 F CB -0.489 38.500 39.000 -0.019 0.000 1.023 44 F HN 0.881 nan 8.300 nan 0.000 0.547 45 G N 4.142 112.448 108.800 -0.822 0.000 2.337 45 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.290 45 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.290 45 G C 0.892 175.535 174.900 -0.428 0.000 1.003 45 G CA 0.961 45.614 45.100 -0.745 0.000 0.825 45 G HN 1.226 nan 8.290 nan 0.000 0.509 46 T N -3.416 110.951 114.554 -0.313 0.000 3.037 46 T HA 0.328 4.678 4.350 -0.000 0.000 0.251 46 T C 2.133 176.686 174.700 -0.245 0.000 1.079 46 T CA 0.701 62.673 62.100 -0.214 0.000 1.067 46 T CB 0.149 68.948 68.868 -0.115 0.000 0.948 46 T HN 0.120 nan 8.240 nan 0.000 0.496 47 I N 2.004 122.360 120.570 -0.356 0.000 2.480 47 I HA 0.232 4.402 4.170 -0.000 0.000 0.251 47 I C 2.891 178.780 176.117 -0.379 0.000 1.124 47 I CA 0.815 61.873 61.300 -0.404 0.000 1.444 47 I CB -1.271 36.294 38.000 -0.725 0.000 1.098 47 I HN 0.371 nan 8.210 nan 0.000 0.428 48 A N 0.594 123.184 122.820 -0.385 0.000 2.067 48 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 48 A C 2.481 179.893 177.584 -0.287 0.000 1.158 48 A CA 1.479 53.307 52.037 -0.347 0.000 0.661 48 A CB -0.422 18.380 19.000 -0.330 0.000 0.801 48 A HN 0.375 nan 8.150 nan 0.000 0.452 49 A N -0.061 122.608 122.820 -0.252 0.000 1.897 49 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 49 A C 2.093 179.573 177.584 -0.175 0.000 1.181 49 A CA 1.183 53.106 52.037 -0.189 0.000 0.620 49 A CB -0.500 18.409 19.000 -0.152 0.000 0.821 49 A HN 0.448 nan 8.150 nan 0.000 0.443 50 L N -0.512 120.603 121.223 -0.179 0.000 2.017 50 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 50 L C 2.534 179.287 176.870 -0.194 0.000 1.073 50 L CA 1.130 55.881 54.840 -0.149 0.000 0.745 50 L CB -0.684 41.304 42.059 -0.118 0.000 0.894 50 L HN 0.345 nan 8.230 nan 0.000 0.432 51 L N -0.640 120.403 121.223 -0.300 0.000 2.083 51 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 51 L C 2.680 179.347 176.870 -0.338 0.000 1.083 51 L CA 0.961 55.539 54.840 -0.438 0.000 0.752 51 L CB -0.385 41.236 42.059 -0.729 0.000 0.899 51 L HN 0.294 nan 8.230 nan 0.000 0.433 52 Q N 0.046 119.689 119.800 -0.261 0.000 2.124 52 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 52 Q C 2.125 178.024 176.000 -0.169 0.000 0.977 52 Q CA 1.372 57.057 55.803 -0.196 0.000 0.850 52 Q CB 0.041 28.684 28.738 -0.159 0.000 0.901 52 Q HN 0.290 nan 8.270 nan 0.000 0.429 53 E N -0.340 119.771 120.200 -0.147 0.000 2.153 53 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 53 E C 1.752 178.301 176.600 -0.084 0.000 0.988 53 E CA 0.822 57.159 56.400 -0.106 0.000 0.811 53 E CB -0.037 29.611 29.700 -0.086 0.000 0.746 53 E HN 0.359 nan 8.360 nan 0.000 0.466 54 I N -0.034 120.471 120.570 -0.107 0.000 2.277 54 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 54 I C 2.395 178.307 176.117 -0.342 0.000 1.094 54 I CA 0.596 61.869 61.300 -0.045 0.000 1.393 54 I CB -0.692 37.260 38.000 -0.081 0.000 1.078 54 I HN -0.123 nan 8.210 nan 0.000 0.417 55 V N 0.761 120.356 119.914 -0.531 0.000 2.407 55 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 55 V C 1.933 177.763 176.094 -0.439 0.000 1.055 55 V CA 1.977 63.775 62.300 -0.836 0.000 1.049 55 V CB -1.102 30.509 31.823 -0.353 0.000 0.662 55 V HN 0.496 nan 8.190 nan 0.000 0.455 56 N N -0.207 118.367 118.700 -0.209 0.000 2.443 56 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 56 N C 1.466 176.965 175.510 -0.018 0.000 1.037 56 N CA 0.675 53.675 53.050 -0.084 0.000 0.896 56 N CB 0.007 38.450 38.487 -0.072 0.000 0.959 56 N HN 0.353 nan 8.380 nan 0.000 0.442 57 I N 0.017 120.589 120.570 0.004 0.000 3.226 57 I HA -0.101 4.069 4.170 -0.000 0.000 0.277 57 I C 1.279 177.573 176.117 0.294 0.000 1.243 57 I CA 0.553 61.920 61.300 0.112 0.000 1.459 57 I CB -0.904 37.165 38.000 0.114 0.000 1.093 57 I HN 0.144 nan 8.210 nan 0.000 0.453 58 Y N 2.272 122.693 120.300 0.203 0.000 2.139 58 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 58 Y C 0.216 176.198 175.900 0.135 0.000 1.179 58 Y CA 1.238 59.448 58.100 0.184 0.000 1.161 58 Y CB -2.657 35.868 38.460 0.109 0.000 0.970 58 Y HN 0.270 nan 8.280 nan 0.000 0.511 59 P HA -0.096 nan 4.420 nan 0.000 0.216 59 P C 1.345 178.736 177.300 0.152 0.000 1.153 59 P CA 2.194 65.393 63.100 0.165 0.000 0.848 59 P CB -0.172 31.599 31.700 0.118 0.000 0.787 60 S N -2.217 113.573 115.700 0.150 0.000 2.710 60 S HA 0.088 4.558 4.470 -0.000 0.000 0.224 60 S C 1.624 176.349 174.600 0.208 0.000 0.948 60 S CA -0.317 57.966 58.200 0.139 0.000 0.949 60 S CB -0.997 62.251 63.200 0.079 0.000 0.778 60 S HN -0.096 nan 8.310 nan 0.000 0.498 61 I N 2.138 122.868 120.570 0.267 0.000 2.385 61 I HA 0.139 4.309 4.170 -0.000 0.000 0.244 61 I C 2.122 178.461 176.117 0.370 0.000 1.089 61 I CA 0.795 62.327 61.300 0.387 0.000 1.410 61 I CB -0.397 37.873 38.000 0.449 0.000 1.117 61 I HN 0.377 nan 8.210 nan 0.000 0.429 62 N N 0.644 119.474 118.700 0.215 0.000 2.093 62 N HA -0.015 4.725 4.740 -0.000 0.000 0.191 62 N C -1.910 173.663 175.510 0.106 0.000 1.062 62 N CA 0.521 53.645 53.050 0.123 0.000 0.854 62 N CB -1.032 37.496 38.487 0.067 0.000 1.043 62 N HN -0.009 nan 8.380 nan 0.000 0.438 63 P HA 0.067 nan 4.420 nan 0.000 0.252 63 P C -2.480 174.904 177.300 0.141 0.000 1.183 63 P CA -0.511 62.641 63.100 0.086 0.000 0.973 63 P CB 0.446 32.193 31.700 0.078 0.000 0.990 64 P HA -0.082 nan 4.420 nan 0.000 0.231 64 P C 0.424 177.879 177.300 0.258 0.000 1.210 64 P CA 0.991 64.211 63.100 0.200 0.000 1.332 64 P CB -0.648 31.031 31.700 -0.035 0.000 1.594 65 T N -1.355 113.362 114.554 0.271 0.000 3.275 65 T HA 0.126 4.476 4.350 -0.000 0.000 0.298 65 T C 0.310 175.075 174.700 0.108 0.000 0.988 65 T CA -0.380 61.816 62.100 0.158 0.000 0.936 65 T CB -0.047 68.886 68.868 0.107 0.000 1.159 65 T HN 0.083 nan 8.240 nan 0.000 0.519 66 L N 4.753 126.033 121.223 0.095 0.000 2.369 66 L HA 0.386 4.726 4.340 -0.000 0.000 0.279 66 L C 0.552 177.346 176.870 -0.128 0.000 1.108 66 L CA 0.498 55.245 54.840 -0.156 0.000 0.852 66 L CB 0.311 41.971 42.059 -0.665 0.000 1.169 66 L HN 0.571 nan 8.230 nan 0.000 0.452 67 T N 1.822 116.331 114.554 -0.075 0.000 2.788 67 T HA 0.402 4.752 4.350 -0.000 0.000 0.280 67 T C 1.294 175.969 174.700 -0.041 0.000 0.984 67 T CA -0.073 62.011 62.100 -0.025 0.000 0.972 67 T CB 1.103 69.982 68.868 0.019 0.000 1.039 67 T HN 0.626 nan 8.240 nan 0.000 0.530 68 A N -0.821 122.004 122.820 0.008 0.000 2.014 68 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 68 A C 2.220 179.846 177.584 0.070 0.000 1.163 68 A CA 1.465 53.513 52.037 0.019 0.000 0.652 68 A CB -1.307 17.704 19.000 0.019 0.000 0.808 68 A HN 1.095 nan 8.150 nan 0.000 0.449 69 H N -0.707 118.341 119.070 -0.037 0.000 2.333 69 H HA -0.080 4.476 4.556 0.000 0.000 0.302 69 H C 2.222 177.525 175.328 -0.041 0.000 1.075 69 H CA 1.324 57.353 56.048 -0.032 0.000 1.348 69 H CB 0.067 29.814 29.762 -0.026 0.000 1.393 69 H HN 0.580 nan 8.280 nan 0.000 0.509 70 Q N 0.096 119.844 119.800 -0.088 0.000 2.045 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 70 Q C 2.612 178.515 176.000 -0.162 0.000 0.991 70 Q CA 1.981 57.678 55.803 -0.177 0.000 0.851 70 Q CB -0.178 28.476 28.738 -0.140 0.000 0.911 70 Q HN 0.276 nan 8.270 nan 0.000 0.418 71 S N 0.590 116.207 115.700 -0.139 0.000 2.356 71 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 71 S C 1.710 176.296 174.600 -0.023 0.000 1.032 71 S CA 1.627 59.744 58.200 -0.138 0.000 1.005 71 S CB -0.320 62.805 63.200 -0.125 0.000 0.867 71 S HN 0.390 nan 8.310 nan 0.000 0.449 72 N N 1.098 119.831 118.700 0.056 0.000 2.094 72 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 72 N C 1.940 177.486 175.510 0.059 0.000 1.023 72 N CA 1.712 54.838 53.050 0.127 0.000 0.857 72 N CB -0.302 38.254 38.487 0.115 0.000 1.013 72 N HN 0.482 nan 8.380 nan 0.000 0.426 73 R N -0.164 120.320 120.500 -0.027 0.000 2.064 73 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 73 R C 2.073 178.333 176.300 -0.067 0.000 1.144 73 R CA 1.486 57.543 56.100 -0.073 0.000 0.932 73 R CB -0.923 29.267 30.300 -0.183 0.000 0.833 73 R HN 0.186 nan 8.270 nan 0.000 0.429 74 V N 0.760 120.619 119.914 -0.092 0.000 2.546 74 V HA -0.286 3.834 4.120 -0.000 0.000 0.254 74 V C 2.026 178.083 176.094 -0.062 0.000 1.076 74 V CA 2.060 64.316 62.300 -0.073 0.000 1.087 74 V CB -0.379 31.384 31.823 -0.101 0.000 0.674 74 V HN 0.642 nan 8.190 nan 0.000 0.470 75 C N 0.601 119.848 119.300 -0.088 0.000 2.448 75 C HA -0.032 4.428 4.460 -0.000 0.000 0.280 75 C C 2.417 177.375 174.990 -0.053 0.000 1.398 75 C CA 0.896 59.834 59.018 -0.132 0.000 1.774 75 C CB -1.646 25.934 27.740 -0.266 0.000 1.888 75 C HN 0.706 nan 8.230 nan 0.000 0.519 76 N N 1.595 120.284 118.700 -0.019 0.000 2.171 76 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 76 N C 1.948 177.446 175.510 -0.021 0.000 1.021 76 N CA 1.591 54.632 53.050 -0.015 0.000 0.854 76 N CB -0.492 37.980 38.487 -0.026 0.000 0.994 76 N HN 0.520 nan 8.380 nan 0.000 0.426 77 A N 1.318 124.124 122.820 -0.023 0.000 1.873 77 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 77 A C 2.205 179.797 177.584 0.014 0.000 1.186 77 A CA 0.885 52.913 52.037 -0.015 0.000 0.616 77 A CB -0.670 18.315 19.000 -0.026 0.000 0.823 77 A HN 0.106 nan 8.150 nan 0.000 0.442 78 L N -0.168 121.069 121.223 0.024 0.000 2.042 78 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 78 L C 2.937 179.831 176.870 0.041 0.000 1.076 78 L CA 1.998 56.871 54.840 0.056 0.000 0.749 78 L CB -1.087 40.999 42.059 0.045 0.000 0.893 78 L HN 0.415 nan 8.230 nan 0.000 0.432 79 A N -1.144 121.681 122.820 0.007 0.000 1.940 79 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 79 A C 2.292 179.886 177.584 0.017 0.000 1.176 79 A CA 1.727 53.768 52.037 0.007 0.000 0.631 79 A CB -0.695 18.305 19.000 0.001 0.000 0.814 79 A HN 0.445 nan 8.150 nan 0.000 0.446 80 L N -1.009 120.227 121.223 0.021 0.000 2.156 80 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 80 L C 2.228 179.139 176.870 0.069 0.000 1.095 80 L CA 0.222 55.080 54.840 0.030 0.000 0.770 80 L CB -0.358 41.710 42.059 0.016 0.000 0.914 80 L HN 0.259 nan 8.230 nan 0.000 0.439 81 L N -0.047 121.236 121.223 0.101 0.000 2.141 81 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 81 L C 2.531 179.475 176.870 0.124 0.000 1.094 81 L CA 1.605 56.574 54.840 0.216 0.000 0.763 81 L CB -1.093 41.121 42.059 0.260 0.000 0.908 81 L HN 0.393 nan 8.230 nan 0.000 0.437 82 Q N -1.461 118.364 119.800 0.042 0.000 2.167 82 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 82 Q C 2.478 178.430 176.000 -0.080 0.000 0.970 82 Q CA 1.793 57.569 55.803 -0.046 0.000 0.855 82 Q CB 0.009 28.739 28.738 -0.013 0.000 0.911 82 Q HN 0.504 nan 8.270 nan 0.000 0.438 83 C N -0.432 118.855 119.300 -0.021 0.000 2.432 83 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 83 C C 2.593 177.569 174.990 -0.022 0.000 1.249 83 C CA 0.720 59.733 59.018 -0.007 0.000 1.725 83 C CB -0.815 26.939 27.740 0.024 0.000 2.028 83 C HN 0.444 nan 8.230 nan 0.000 0.477 84 V N 1.274 121.182 119.914 -0.009 0.000 2.427 84 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 84 V C 2.645 178.576 176.094 -0.270 0.000 1.051 84 V CA 2.105 64.401 62.300 -0.006 0.000 1.048 84 V CB -1.169 30.815 31.823 0.270 0.000 0.666 84 V HN 0.607 nan 8.190 nan 0.000 0.456 85 A N -0.391 122.068 122.820 -0.602 0.000 1.969 85 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 85 A C 2.432 179.759 177.584 -0.428 0.000 1.169 85 A CA 1.958 53.406 52.037 -0.981 0.000 0.635 85 A CB -0.463 17.865 19.000 -1.120 0.000 0.810 85 A HN 0.518 nan 8.150 nan 0.000 0.445 86 S N -1.319 114.234 115.700 -0.244 0.000 2.436 86 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 86 S C 0.799 175.341 174.600 -0.097 0.000 1.014 86 S CA 0.247 58.365 58.200 -0.135 0.000 0.950 86 S CB -0.328 62.823 63.200 -0.082 0.000 0.784 86 S HN 0.760 nan 8.310 nan 0.000 0.504 87 H N 3.013 121.996 119.070 -0.145 0.000 2.690 87 H HA 0.161 4.717 4.556 0.000 0.000 0.314 87 H C -1.536 173.716 175.328 -0.125 0.000 1.069 87 H CA -1.790 54.192 56.048 -0.111 0.000 1.436 87 H CB 1.112 30.820 29.762 -0.091 0.000 1.462 87 H HN -0.049 nan 8.280 nan 0.000 0.511 88 P HA -0.196 nan 4.420 nan 0.000 0.221 88 P C 0.514 177.839 177.300 0.041 0.000 1.145 88 P CA 1.322 64.385 63.100 -0.060 0.000 0.795 88 P CB 0.427 32.060 31.700 -0.111 0.000 0.775 89 E N -0.539 119.824 120.200 0.272 0.000 2.216 89 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 89 E C 1.625 178.172 176.600 -0.089 0.000 0.988 89 E CA 1.619 58.097 56.400 0.130 0.000 0.834 89 E CB -0.186 29.614 29.700 0.166 0.000 0.772 89 E HN 0.417 nan 8.360 nan 0.000 0.479 90 T N -2.008 112.450 114.554 -0.160 0.000 3.001 90 T HA 0.163 4.513 4.350 -0.000 0.000 0.251 90 T C 1.609 176.051 174.700 -0.431 0.000 1.040 90 T CA -0.360 61.453 62.100 -0.479 0.000 0.985 90 T CB 0.372 68.935 68.868 -0.509 0.000 1.011 90 T HN -0.055 nan 8.240 nan 0.000 0.509 91 R N 1.946 122.306 120.500 -0.233 0.000 2.103 91 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 91 R C 2.373 178.585 176.300 -0.147 0.000 1.132 91 R CA 2.199 58.185 56.100 -0.188 0.000 0.925 91 R CB -0.762 29.451 30.300 -0.146 0.000 0.842 91 R HN 0.338 nan 8.270 nan 0.000 0.430 92 S N 0.181 115.798 115.700 -0.140 0.000 2.392 92 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 92 S C 1.926 176.451 174.600 -0.125 0.000 1.041 92 S CA 1.374 59.510 58.200 -0.107 0.000 1.026 92 S CB -0.331 62.823 63.200 -0.077 0.000 0.845 92 S HN 0.613 nan 8.310 nan 0.000 0.465 93 A N 0.283 122.953 122.820 -0.249 0.000 2.014 93 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 93 A C 1.837 179.285 177.584 -0.227 0.000 1.163 93 A CA 0.883 52.751 52.037 -0.282 0.000 0.652 93 A CB -0.663 17.937 19.000 -0.667 0.000 0.808 93 A HN 0.514 nan 8.150 nan 0.000 0.449 94 F N 0.390 120.039 119.950 -0.501 0.000 2.146 94 F HA -0.113 4.413 4.527 -0.000 0.000 0.298 94 F C 1.877 177.585 175.800 -0.152 0.000 1.096 94 F CA 1.288 59.154 58.000 -0.224 0.000 1.275 94 F CB 0.022 38.877 39.000 -0.242 0.000 1.008 94 F HN 0.081 nan 8.300 nan 0.000 0.480 95 L N 0.274 121.472 121.223 -0.042 0.000 2.056 95 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 95 L C 2.783 179.453 176.870 -0.332 0.000 1.078 95 L CA 1.800 56.407 54.840 -0.389 0.000 0.749 95 L CB -2.208 39.642 42.059 -0.349 0.000 0.901 95 L HN 0.296 nan 8.230 nan 0.000 0.433 96 A N -0.160 122.623 122.820 -0.062 0.000 1.972 96 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 96 A C 2.325 180.069 177.584 0.267 0.000 1.169 96 A CA 1.528 53.642 52.037 0.128 0.000 0.635 96 A CB -0.467 18.599 19.000 0.109 0.000 0.810 96 A HN 0.390 nan 8.150 nan 0.000 0.446 97 A N -2.112 120.803 122.820 0.159 0.000 2.235 97 A HA 0.217 4.537 4.320 -0.000 0.000 0.208 97 A C 0.831 178.523 177.584 0.179 0.000 1.172 97 A CA 0.902 53.021 52.037 0.137 0.000 0.786 97 A CB -0.623 18.455 19.000 0.130 0.000 0.804 97 A HN 0.691 nan 8.150 nan 0.000 0.479 98 H N -1.897 117.103 119.070 -0.117 0.000 2.820 98 H HA -0.169 4.387 4.556 0.000 0.000 0.295 98 H C 1.008 176.347 175.328 0.018 0.000 1.187 98 H CA 0.894 56.946 56.048 0.007 0.000 1.144 98 H CB -2.387 27.489 29.762 0.190 0.000 1.354 98 H HN 0.575 nan 8.280 nan 0.000 0.395 99 I N -0.332 120.115 120.570 -0.206 0.000 2.194 99 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 99 I C -0.415 175.675 176.117 -0.044 0.000 1.093 99 I CA 1.398 62.547 61.300 -0.252 0.000 1.355 99 I CB -1.036 36.333 38.000 -1.052 0.000 1.046 99 I HN 0.255 nan 8.210 nan 0.000 0.413 100 P HA -0.187 nan 4.420 nan 0.000 0.217 100 P C 1.896 178.889 177.300 -0.513 0.000 1.148 100 P CA 1.417 64.497 63.100 -0.033 0.000 0.828 100 P CB -0.030 31.802 31.700 0.219 0.000 0.783 101 L N -2.981 117.993 121.223 -0.414 0.000 2.187 101 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 101 L C 2.007 178.580 176.870 -0.494 0.000 1.100 101 L CA 1.258 55.715 54.840 -0.638 0.000 0.765 101 L CB -0.719 41.164 42.059 -0.294 0.000 0.904 101 L HN -0.034 nan 8.230 nan 0.000 0.437 102 F N -0.769 119.040 119.950 -0.235 0.000 2.456 102 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 102 F C 2.020 177.690 175.800 -0.216 0.000 1.104 102 F CA 0.744 58.672 58.000 -0.120 0.000 1.435 102 F CB -0.111 38.823 39.000 -0.109 0.000 1.078 102 F HN -0.042 nan 8.300 nan 0.000 0.546 103 L N -2.012 119.164 121.223 -0.078 0.000 2.307 103 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 103 L C 2.031 178.957 176.870 0.094 0.000 1.099 103 L CA 0.495 55.299 54.840 -0.061 0.000 0.816 103 L CB -0.811 41.337 42.059 0.147 0.000 0.952 103 L HN 0.189 nan 8.230 nan 0.000 0.455 104 Y N 0.771 121.080 120.300 0.015 0.000 2.139 104 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 104 Y C 0.022 175.991 175.900 0.115 0.000 1.179 104 Y CA 0.643 58.789 58.100 0.076 0.000 1.161 104 Y CB -1.641 36.853 38.460 0.058 0.000 0.970 104 Y HN 0.249 nan 8.280 nan 0.000 0.511 105 P HA -0.229 nan 4.420 nan 0.000 0.216 105 P C 1.127 178.622 177.300 0.325 0.000 1.150 105 P CA 1.724 64.840 63.100 0.027 0.000 0.843 105 P CB -0.341 31.147 31.700 -0.353 0.000 0.787 106 F N -1.427 118.666 119.950 0.238 0.000 2.171 106 F HA -0.136 4.391 4.527 0.000 0.000 0.300 106 F C 1.856 177.792 175.800 0.227 0.000 1.090 106 F CA 0.065 58.212 58.000 0.245 0.000 1.293 106 F CB -0.490 38.641 39.000 0.218 0.000 1.013 106 F HN -0.159 nan 8.300 nan 0.000 0.486 107 L N -0.683 120.782 121.223 0.404 0.000 2.465 107 L HA -0.150 4.190 4.340 -0.000 0.000 0.224 107 L C 1.899 178.853 176.870 0.139 0.000 1.145 107 L CA 1.537 56.518 54.840 0.235 0.000 0.834 107 L CB -1.540 40.619 42.059 0.167 0.000 0.944 107 L HN 0.312 nan 8.230 nan 0.000 0.451 108 H N -0.325 118.826 119.070 0.135 0.000 2.551 108 H HA 0.062 4.618 4.556 -0.000 0.000 0.266 108 H C 0.719 176.085 175.328 0.064 0.000 0.964 108 H CA 0.346 56.438 56.048 0.074 0.000 1.180 108 H CB 0.621 30.415 29.762 0.053 0.000 1.408 108 H HN 0.325 nan 8.280 nan 0.000 0.563 109 T N -0.806 113.873 114.554 0.209 0.000 2.899 109 T HA 0.227 4.577 4.350 -0.000 0.000 0.295 109 T C 1.463 176.156 174.700 -0.012 0.000 1.033 109 T CA -0.214 61.931 62.100 0.074 0.000 1.084 109 T CB 1.702 70.640 68.868 0.118 0.000 0.979 109 T HN 0.037 nan 8.240 nan 0.000 0.532 110 V N -1.125 118.716 119.914 -0.122 0.000 3.556 110 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 110 V C 1.140 177.145 176.094 -0.149 0.000 1.422 110 V CA -0.098 62.145 62.300 -0.096 0.000 1.038 110 V CB -0.513 31.271 31.823 -0.064 0.000 0.850 110 V HN 0.990 nan 8.190 nan 0.000 0.437 111 S N 1.478 116.971 115.700 -0.345 0.000 2.573 111 S HA 0.034 4.504 4.470 -0.000 0.000 0.297 111 S C 0.889 175.440 174.600 -0.082 0.000 1.280 111 S CA 0.335 58.337 58.200 -0.329 0.000 1.061 111 S CB 0.463 63.175 63.200 -0.812 0.000 0.812 111 S HN 0.639 nan 8.310 nan 0.000 0.500 112 K N 2.240 122.635 120.400 -0.009 0.000 2.374 112 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 112 K C 0.868 177.526 176.600 0.095 0.000 1.023 112 K CA 0.147 56.464 56.287 0.050 0.000 1.103 112 K CB -0.045 32.473 32.500 0.030 0.000 0.848 112 K HN 0.865 nan 8.250 nan 0.000 0.528 113 T N -1.453 113.184 114.554 0.140 0.000 2.855 113 T HA 0.056 4.406 4.350 -0.000 0.000 0.314 113 T C 1.164 175.959 174.700 0.158 0.000 1.077 113 T CA -0.355 61.837 62.100 0.153 0.000 1.095 113 T CB 1.183 70.175 68.868 0.207 0.000 0.987 113 T HN -0.014 nan 8.240 nan 0.000 0.546 114 R N 1.795 122.358 120.500 0.105 0.000 2.105 114 R HA 0.030 4.370 4.340 -0.000 0.000 0.239 114 R C -0.764 175.605 176.300 0.115 0.000 1.135 114 R CA 1.555 57.708 56.100 0.088 0.000 0.967 114 R CB -1.591 28.729 30.300 0.032 0.000 0.861 114 R HN 0.598 nan 8.270 nan 0.000 0.442 115 P HA -0.116 nan 4.420 nan 0.000 0.215 115 P C 0.765 178.044 177.300 -0.036 0.000 1.157 115 P CA 1.319 64.425 63.100 0.010 0.000 0.863 115 P CB -0.023 31.630 31.700 -0.079 0.000 0.787 116 F N -0.409 119.560 119.950 0.033 0.000 2.163 116 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 116 F C 2.452 178.273 175.800 0.036 0.000 1.094 116 F CA 1.128 59.135 58.000 0.012 0.000 1.290 116 F CB -0.506 38.507 39.000 0.021 0.000 1.017 116 F HN -0.092 nan 8.300 nan 0.000 0.483 117 E N -0.402 119.949 120.200 0.252 0.000 2.153 117 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 117 E C 1.930 178.645 176.600 0.192 0.000 0.988 117 E CA 1.328 57.840 56.400 0.188 0.000 0.811 117 E CB -0.606 29.186 29.700 0.153 0.000 0.746 117 E HN 0.476 nan 8.360 nan 0.000 0.466 118 Y N 0.019 120.341 120.300 0.036 0.000 2.337 118 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 118 Y C 1.877 177.774 175.900 -0.005 0.000 1.123 118 Y CA 1.088 59.194 58.100 0.009 0.000 1.201 118 Y CB -0.449 38.003 38.460 -0.014 0.000 1.011 118 Y HN 0.216 nan 8.280 nan 0.000 0.545 119 L N 0.557 121.720 121.223 -0.100 0.000 2.042 119 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 119 L C 2.294 179.112 176.870 -0.087 0.000 1.076 119 L CA 1.844 56.547 54.840 -0.228 0.000 0.749 119 L CB -0.626 41.244 42.059 -0.315 0.000 0.893 119 L HN 0.040 nan 8.230 nan 0.000 0.432 120 R N -1.414 119.107 120.500 0.036 0.000 2.073 120 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 120 R C 2.135 178.478 176.300 0.073 0.000 1.120 120 R CA 1.257 57.420 56.100 0.106 0.000 0.967 120 R CB -0.543 29.838 30.300 0.136 0.000 0.862 120 R HN 0.249 nan 8.270 nan 0.000 0.436 121 L N 0.211 121.460 121.223 0.043 0.000 2.012 121 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 121 L C 1.992 178.861 176.870 -0.001 0.000 1.073 121 L CA 1.971 56.837 54.840 0.044 0.000 0.748 121 L CB -0.781 41.330 42.059 0.087 0.000 0.891 121 L HN 0.243 nan 8.230 nan 0.000 0.431 122 T N -1.807 112.678 114.554 -0.115 0.000 2.746 122 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 122 T C 2.059 176.763 174.700 0.006 0.000 1.039 122 T CA 1.495 63.522 62.100 -0.122 0.000 1.142 122 T CB -0.326 68.359 68.868 -0.306 0.000 0.866 122 T HN 0.278 nan 8.240 nan 0.000 0.444 123 S N 1.535 117.275 115.700 0.067 0.000 2.359 123 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 123 S C 2.033 176.730 174.600 0.161 0.000 1.035 123 S CA 0.960 59.265 58.200 0.175 0.000 1.018 123 S CB -0.552 62.819 63.200 0.285 0.000 0.876 123 S HN 0.349 nan 8.310 nan 0.000 0.448 124 L N 0.893 122.194 121.223 0.131 0.000 2.131 124 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 124 L C 2.676 179.610 176.870 0.108 0.000 1.092 124 L CA 1.033 55.948 54.840 0.124 0.000 0.759 124 L CB -0.952 41.168 42.059 0.102 0.000 0.903 124 L HN 0.432 nan 8.230 nan 0.000 0.435 125 G N -0.484 108.361 108.800 0.076 0.000 2.418 125 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 125 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 125 G C 1.574 176.508 174.900 0.057 0.000 1.158 125 G CA 0.845 45.977 45.100 0.053 0.000 0.771 125 G HN 0.197 nan 8.290 nan 0.000 0.545 126 V N 1.751 121.710 119.914 0.074 0.000 2.287 126 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 126 V C 2.799 178.937 176.094 0.073 0.000 1.053 126 V CA 1.270 63.611 62.300 0.068 0.000 1.027 126 V CB -0.401 31.511 31.823 0.149 0.000 0.646 126 V HN 0.276 nan 8.190 nan 0.000 0.447 127 I N 1.258 121.909 120.570 0.135 0.000 2.252 127 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 127 I C 2.716 178.903 176.117 0.117 0.000 1.102 127 I CA 1.958 63.347 61.300 0.149 0.000 1.385 127 I CB -2.058 36.052 38.000 0.184 0.000 1.064 127 I HN 0.391 nan 8.210 nan 0.000 0.414 128 G N 0.855 109.742 108.800 0.144 0.000 2.469 128 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 128 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 128 G C 1.831 176.846 174.900 0.191 0.000 1.150 128 G CA 1.095 46.337 45.100 0.236 0.000 0.763 128 G HN 0.502 nan 8.290 nan 0.000 0.561 129 A N -0.020 122.843 122.820 0.072 0.000 1.968 129 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 129 A C 2.313 179.881 177.584 -0.026 0.000 1.169 129 A CA 1.369 53.412 52.037 0.010 0.000 0.638 129 A CB -0.327 18.641 19.000 -0.054 0.000 0.812 129 A HN 0.338 nan 8.150 nan 0.000 0.446 130 L N 0.449 121.646 121.223 -0.043 0.000 2.017 130 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 130 L C 2.600 179.455 176.870 -0.024 0.000 1.073 130 L CA 2.483 57.282 54.840 -0.068 0.000 0.745 130 L CB -0.517 41.530 42.059 -0.021 0.000 0.894 130 L HN 0.385 nan 8.230 nan 0.000 0.432 131 V N -4.287 115.630 119.914 0.006 0.000 2.871 131 V HA -0.121 3.999 4.120 -0.000 0.000 0.256 131 V C 2.280 178.360 176.094 -0.023 0.000 1.082 131 V CA 0.974 63.254 62.300 -0.034 0.000 1.105 131 V CB -1.063 30.694 31.823 -0.110 0.000 0.713 131 V HN 0.370 nan 8.190 nan 0.000 0.473 132 K N 1.701 122.140 120.400 0.066 0.000 2.218 132 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 132 K C 2.255 178.877 176.600 0.036 0.000 1.046 132 K CA 2.054 58.409 56.287 0.113 0.000 0.933 132 K CB -0.522 32.054 32.500 0.127 0.000 0.728 132 K HN 0.820 nan 8.250 nan 0.000 0.454 133 T N -1.959 112.593 114.554 -0.003 0.000 3.023 133 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 133 T C 0.595 175.281 174.700 -0.024 0.000 1.093 133 T CA 0.832 62.920 62.100 -0.020 0.000 1.129 133 T CB -0.002 68.843 68.868 -0.039 0.000 0.899 133 T HN 0.128 nan 8.240 nan 0.000 0.491 134 D N 0.465 120.845 120.400 -0.034 0.000 2.946 134 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 134 D C -0.229 176.051 176.300 -0.033 0.000 1.068 134 D CA 0.980 54.956 54.000 -0.040 0.000 1.011 134 D CB -1.592 39.188 40.800 -0.032 0.000 1.105 134 D HN 0.672 nan 8.370 nan 0.000 0.425 135 E N 0.584 120.766 120.200 -0.029 0.000 2.558 135 E HA -0.042 4.308 4.350 -0.000 0.000 0.255 135 E C 1.290 177.880 176.600 -0.018 0.000 0.968 135 E CA 0.208 56.594 56.400 -0.024 0.000 0.939 135 E CB 0.670 30.354 29.700 -0.028 0.000 0.921 135 E HN 0.116 nan 8.360 nan 0.000 0.477 136 Q N 3.756 123.547 119.800 -0.015 0.000 2.096 136 Q HA -0.297 4.043 4.340 -0.000 0.000 0.208 136 Q C 1.370 177.371 176.000 0.001 0.000 0.993 136 Q CA 2.566 58.362 55.803 -0.011 0.000 0.862 136 Q CB 0.033 28.766 28.738 -0.009 0.000 0.915 136 Q HN 0.691 nan 8.270 nan 0.000 0.416 137 E N -0.686 119.517 120.200 0.006 0.000 2.085 137 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 137 E C 1.975 178.605 176.600 0.051 0.000 0.994 137 E CA 1.671 58.085 56.400 0.024 0.000 0.801 137 E CB -0.861 28.845 29.700 0.010 0.000 0.743 137 E HN 0.353 nan 8.360 nan 0.000 0.453 138 V N 0.381 120.313 119.914 0.029 0.000 2.548 138 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 138 V C 2.022 178.172 176.094 0.094 0.000 1.055 138 V CA 1.231 63.567 62.300 0.059 0.000 1.065 138 V CB -0.350 31.480 31.823 0.012 0.000 0.681 138 V HN 0.325 nan 8.190 nan 0.000 0.462 139 I N 0.962 121.552 120.570 0.033 0.000 2.286 139 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 139 I C 2.449 178.558 176.117 -0.013 0.000 1.104 139 I CA 1.530 62.830 61.300 -0.000 0.000 1.397 139 I CB -0.586 37.393 38.000 -0.035 0.000 1.072 139 I HN 0.341 nan 8.210 nan 0.000 0.417 140 N N 0.712 119.411 118.700 -0.003 0.000 2.244 140 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 140 N C 1.760 177.252 175.510 -0.030 0.000 1.016 140 N CA 1.200 54.225 53.050 -0.041 0.000 0.866 140 N CB -0.330 38.143 38.487 -0.023 0.000 0.980 140 N HN 0.292 nan 8.380 nan 0.000 0.430 141 F N 1.862 121.766 119.950 -0.077 0.000 2.084 141 F HA -0.031 4.496 4.527 -0.000 0.000 0.296 141 F C 2.091 177.858 175.800 -0.055 0.000 1.111 141 F CA 1.034 58.985 58.000 -0.081 0.000 1.224 141 F CB -0.309 38.640 39.000 -0.085 0.000 0.991 141 F HN -0.109 nan 8.300 nan 0.000 0.471 142 L N -0.095 121.191 121.223 0.104 0.000 2.046 142 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 142 L C 2.548 179.332 176.870 -0.142 0.000 1.077 142 L CA 1.092 55.952 54.840 0.034 0.000 0.747 142 L CB -0.854 41.270 42.059 0.108 0.000 0.896 142 L HN 0.256 nan 8.230 nan 0.000 0.432 143 L N -0.724 120.386 121.223 -0.189 0.000 2.012 143 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 143 L C 2.685 179.336 176.870 -0.365 0.000 1.073 143 L CA 1.936 56.577 54.840 -0.332 0.000 0.748 143 L CB -0.669 41.134 42.059 -0.427 0.000 0.891 143 L HN 0.291 nan 8.230 nan 0.000 0.431 144 T N -1.359 113.001 114.554 -0.323 0.000 3.007 144 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 144 T C 1.350 175.888 174.700 -0.270 0.000 1.107 144 T CA 1.448 63.378 62.100 -0.284 0.000 1.118 144 T CB -0.231 68.487 68.868 -0.250 0.000 0.889 144 T HN 0.507 nan 8.240 nan 0.000 0.506 145 T N -0.692 113.676 114.554 -0.310 0.000 3.243 145 T HA 0.290 4.640 4.350 -0.000 0.000 0.264 145 T C -0.099 174.553 174.700 -0.081 0.000 1.000 145 T CA -0.329 61.662 62.100 -0.181 0.000 0.901 145 T CB -0.006 68.728 68.868 -0.225 0.000 1.083 145 T HN 0.280 nan 8.240 nan 0.000 0.559 146 E N -0.142 119.978 120.200 -0.133 0.000 2.389 146 E HA -0.187 4.163 4.350 -0.000 0.000 0.243 146 E C 0.546 177.012 176.600 -0.224 0.000 1.154 146 E CA 0.296 56.619 56.400 -0.128 0.000 0.723 146 E CB -2.155 27.497 29.700 -0.079 0.000 1.261 146 E HN 0.576 nan 8.360 nan 0.000 0.390 147 I N -0.043 120.393 120.570 -0.223 0.000 2.493 147 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 147 I C 1.943 177.949 176.117 -0.185 0.000 1.160 147 I CA 0.900 62.049 61.300 -0.253 0.000 1.445 147 I CB 0.035 37.965 38.000 -0.117 0.000 1.086 147 I HN 0.233 nan 8.210 nan 0.000 0.433 148 I N 1.434 121.930 120.570 -0.123 0.000 2.113 148 I HA -0.151 4.019 4.170 -0.000 0.000 0.238 148 I C 0.012 176.049 176.117 -0.133 0.000 1.070 148 I CA 1.603 62.844 61.300 -0.097 0.000 1.332 148 I CB -3.024 34.971 38.000 -0.009 0.000 1.044 148 I HN 0.149 nan 8.210 nan 0.000 0.402 149 P HA -0.167 nan 4.420 nan 0.000 0.216 149 P C 2.317 179.521 177.300 -0.160 0.000 1.154 149 P CA 1.460 64.494 63.100 -0.111 0.000 0.865 149 P CB -0.018 31.645 31.700 -0.060 0.000 0.789 150 L N -1.540 119.554 121.223 -0.214 0.000 2.017 150 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 150 L C 2.565 179.329 176.870 -0.175 0.000 1.073 150 L CA 1.612 56.301 54.840 -0.252 0.000 0.745 150 L CB -1.082 40.775 42.059 -0.337 0.000 0.894 150 L HN 0.095 nan 8.230 nan 0.000 0.432 151 C N -0.178 119.030 119.300 -0.153 0.000 2.413 151 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 151 C C 2.753 177.673 174.990 -0.116 0.000 1.236 151 C CA 0.547 59.497 59.018 -0.113 0.000 1.735 151 C CB -0.810 26.862 27.740 -0.113 0.000 2.031 151 C HN 0.424 nan 8.230 nan 0.000 0.474 152 L N 0.351 121.482 121.223 -0.154 0.000 2.046 152 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 152 L C 2.882 179.694 176.870 -0.098 0.000 1.077 152 L CA 1.549 56.287 54.840 -0.171 0.000 0.747 152 L CB -0.826 41.039 42.059 -0.324 0.000 0.896 152 L HN 0.391 nan 8.230 nan 0.000 0.432 153 R N 0.938 121.381 120.500 -0.095 0.000 2.083 153 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 153 R C 2.269 178.536 176.300 -0.055 0.000 1.137 153 R CA 1.685 57.742 56.100 -0.071 0.000 0.951 153 R CB -0.255 29.964 30.300 -0.134 0.000 0.851 153 R HN 0.315 nan 8.270 nan 0.000 0.434 154 I N 0.405 120.939 120.570 -0.061 0.000 2.315 154 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 154 I C 2.398 178.507 176.117 -0.013 0.000 1.117 154 I CA 1.174 62.458 61.300 -0.027 0.000 1.404 154 I CB -0.106 37.886 38.000 -0.014 0.000 1.071 154 I HN 0.277 nan 8.210 nan 0.000 0.419 155 M N -0.042 119.542 119.600 -0.026 0.000 2.296 155 M HA -0.208 4.272 4.480 -0.000 0.000 0.265 155 M C 2.191 178.488 176.300 -0.006 0.000 1.064 155 M CA 1.518 56.808 55.300 -0.017 0.000 1.109 155 M CB -0.288 32.286 32.600 -0.044 0.000 1.396 155 M HN 0.180 nan 8.290 nan 0.000 0.430 156 E N -0.603 119.592 120.200 -0.008 0.000 2.106 156 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 156 E C 0.776 177.384 176.600 0.013 0.000 0.984 156 E CA 1.098 57.504 56.400 0.010 0.000 0.806 156 E CB 0.284 29.996 29.700 0.021 0.000 0.750 156 E HN 0.239 nan 8.360 nan 0.000 0.458 157 S N -0.612 115.094 115.700 0.009 0.000 2.865 157 S HA 0.308 4.778 4.470 -0.000 0.000 0.240 157 S C -0.211 174.398 174.600 0.015 0.000 0.795 157 S CA -0.068 58.140 58.200 0.013 0.000 1.073 157 S CB 0.365 63.570 63.200 0.009 0.000 1.393 157 S HN 0.349 nan 8.310 nan 0.000 0.491 158 G N 1.454 110.266 108.800 0.019 0.000 2.568 158 G HA2 0.581 4.541 3.960 -0.000 0.000 0.293 158 G HA3 0.581 4.541 3.960 -0.000 0.000 0.293 158 G C 0.246 175.167 174.900 0.036 0.000 1.347 158 G CA -0.018 45.099 45.100 0.028 0.000 1.039 158 G HN 0.688 nan 8.290 nan 0.000 0.523 159 S N -1.209 114.518 115.700 0.045 0.000 2.617 159 S HA 0.145 4.615 4.470 -0.000 0.000 0.259 159 S C 1.070 175.698 174.600 0.048 0.000 1.301 159 S CA 0.315 58.544 58.200 0.048 0.000 0.984 159 S CB 1.028 64.262 63.200 0.056 0.000 0.954 159 S HN 0.525 nan 8.310 nan 0.000 0.572 160 E N 0.147 120.375 120.200 0.047 0.000 2.110 160 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 160 E C 1.740 178.372 176.600 0.054 0.000 0.988 160 E CA 0.928 57.358 56.400 0.048 0.000 0.804 160 E CB -0.487 29.238 29.700 0.043 0.000 0.745 160 E HN 0.514 nan 8.360 nan 0.000 0.458 161 L N 0.207 121.463 121.223 0.055 0.000 2.044 161 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 161 L C 2.213 179.122 176.870 0.065 0.000 1.075 161 L CA 1.408 56.283 54.840 0.059 0.000 0.747 161 L CB -0.614 41.481 42.059 0.060 0.000 0.903 161 L HN -0.002 nan 8.230 nan 0.000 0.435 162 S N -0.518 115.221 115.700 0.066 0.000 2.359 162 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 162 S C 1.931 176.568 174.600 0.062 0.000 1.035 162 S CA 1.269 59.509 58.200 0.065 0.000 1.018 162 S CB -0.230 63.007 63.200 0.063 0.000 0.876 162 S HN 0.356 nan 8.310 nan 0.000 0.448 163 K N 0.518 120.952 120.400 0.057 0.000 2.074 163 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 163 K C 2.268 178.915 176.600 0.080 0.000 1.048 163 K CA 1.691 58.011 56.287 0.054 0.000 0.926 163 K CB -0.562 31.969 32.500 0.051 0.000 0.713 163 K HN 0.335 nan 8.250 nan 0.000 0.444 164 T N 0.920 115.535 114.554 0.102 0.000 2.777 164 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 164 T C 2.055 176.857 174.700 0.171 0.000 1.040 164 T CA 1.163 63.363 62.100 0.166 0.000 1.141 164 T CB -0.106 68.851 68.868 0.147 0.000 0.868 164 T HN -0.038 nan 8.240 nan 0.000 0.444 165 V N 1.585 121.569 119.914 0.115 0.000 2.379 165 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 165 V C 2.895 179.074 176.094 0.142 0.000 1.044 165 V CA 1.445 63.822 62.300 0.128 0.000 1.036 165 V CB -1.177 30.701 31.823 0.092 0.000 0.664 165 V HN 0.499 nan 8.190 nan 0.000 0.453 166 A N 0.032 122.901 122.820 0.082 0.000 1.908 166 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 166 A C 2.388 179.971 177.584 -0.001 0.000 1.181 166 A CA 2.576 54.633 52.037 0.033 0.000 0.627 166 A CB -0.976 18.030 19.000 0.011 0.000 0.818 166 A HN 0.497 nan 8.150 nan 0.000 0.445 167 T N -0.877 113.689 114.554 0.019 0.000 2.867 167 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 167 T C 1.561 176.204 174.700 -0.095 0.000 1.057 167 T CA 1.363 63.454 62.100 -0.016 0.000 1.136 167 T CB -0.360 68.544 68.868 0.061 0.000 0.874 167 T HN 0.510 nan 8.240 nan 0.000 0.466 168 F N 1.791 121.561 119.950 -0.299 0.000 2.134 168 F HA -0.008 4.519 4.527 0.000 0.000 0.299 168 F C 1.834 177.485 175.800 -0.249 0.000 1.097 168 F CA 0.854 58.550 58.000 -0.506 0.000 1.264 168 F CB -0.479 38.233 39.000 -0.480 0.000 1.001 168 F HN 0.089 nan 8.300 nan 0.000 0.479 169 I N -0.244 120.165 120.570 -0.269 0.000 2.202 169 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 169 I C 2.361 178.308 176.117 -0.283 0.000 1.091 169 I CA 1.092 62.210 61.300 -0.303 0.000 1.368 169 I CB -0.602 37.349 38.000 -0.081 0.000 1.058 169 I HN 0.250 nan 8.210 nan 0.000 0.410 170 L N 0.770 121.871 121.223 -0.203 0.000 2.079 170 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 170 L C 2.529 179.275 176.870 -0.207 0.000 1.081 170 L CA 1.884 56.619 54.840 -0.176 0.000 0.752 170 L CB -0.809 41.160 42.059 -0.150 0.000 0.896 170 L HN 0.291 nan 8.230 nan 0.000 0.433 171 Q N -0.752 118.891 119.800 -0.263 0.000 2.030 171 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 171 Q C 2.103 177.934 176.000 -0.283 0.000 0.986 171 Q CA 1.775 57.422 55.803 -0.260 0.000 0.843 171 Q CB -0.052 28.520 28.738 -0.278 0.000 0.904 171 Q HN 0.388 nan 8.270 nan 0.000 0.420 172 K N 0.443 120.599 120.400 -0.407 0.000 2.063 172 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 172 K C 2.076 178.551 176.600 -0.210 0.000 1.048 172 K CA 1.248 57.330 56.287 -0.343 0.000 0.928 172 K CB -0.381 31.845 32.500 -0.456 0.000 0.713 172 K HN 0.396 nan 8.250 nan 0.000 0.442 173 I N 0.848 121.305 120.570 -0.188 0.000 2.252 173 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 173 I C 2.287 178.347 176.117 -0.095 0.000 1.102 173 I CA 0.889 62.116 61.300 -0.121 0.000 1.385 173 I CB -0.253 37.684 38.000 -0.105 0.000 1.064 173 I HN 0.033 nan 8.210 nan 0.000 0.414 174 L N -0.077 121.081 121.223 -0.108 0.000 2.131 174 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 174 L C 2.500 179.320 176.870 -0.083 0.000 1.092 174 L CA 0.629 55.420 54.840 -0.081 0.000 0.759 174 L CB -0.398 41.604 42.059 -0.095 0.000 0.903 174 L HN 0.296 nan 8.230 nan 0.000 0.435 175 L N 0.080 121.237 121.223 -0.111 0.000 2.079 175 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 175 L C 0.890 177.717 176.870 -0.072 0.000 1.081 175 L CA 1.395 56.173 54.840 -0.103 0.000 0.752 175 L CB -1.049 40.939 42.059 -0.119 0.000 0.896 175 L HN 0.295 nan 8.230 nan 0.000 0.433 176 D N -0.590 119.770 120.400 -0.066 0.000 2.389 176 D HA -0.044 4.596 4.640 -0.000 0.000 0.247 176 D C 1.097 177.378 176.300 -0.032 0.000 1.128 176 D CA 0.036 54.008 54.000 -0.047 0.000 0.884 176 D CB 0.831 41.603 40.800 -0.047 0.000 1.194 176 D HN 0.016 nan 8.370 nan 0.000 0.441 177 D N 2.071 122.456 120.400 -0.024 0.000 2.133 177 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 177 D C 1.624 177.922 176.300 -0.003 0.000 0.997 177 D CA 1.363 55.354 54.000 -0.015 0.000 0.840 177 D CB -0.152 40.640 40.800 -0.013 0.000 0.947 177 D HN 0.498 nan 8.370 nan 0.000 0.452 178 T N -0.141 114.411 114.554 -0.003 0.000 2.746 178 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 178 T C 1.992 176.713 174.700 0.034 0.000 1.039 178 T CA 1.438 63.544 62.100 0.010 0.000 1.142 178 T CB -0.602 68.260 68.868 -0.011 0.000 0.866 178 T HN 0.262 nan 8.240 nan 0.000 0.444 179 G N 1.492 110.298 108.800 0.009 0.000 2.421 179 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 179 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 179 G C 1.529 176.471 174.900 0.070 0.000 1.171 179 G CA 0.781 45.899 45.100 0.029 0.000 0.775 179 G HN 0.421 nan 8.290 nan 0.000 0.543 180 L N 1.434 122.674 121.223 0.028 0.000 2.017 180 L HA 0.163 4.503 4.340 -0.000 0.000 0.208 180 L C 2.992 179.885 176.870 0.038 0.000 1.073 180 L CA 2.268 57.123 54.840 0.026 0.000 0.745 180 L CB -0.763 41.295 42.059 -0.001 0.000 0.894 180 L HN 0.220 nan 8.230 nan 0.000 0.432 181 A N -1.523 121.320 122.820 0.038 0.000 1.933 181 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 181 A C 2.296 179.912 177.584 0.054 0.000 1.175 181 A CA 1.726 53.779 52.037 0.028 0.000 0.628 181 A CB -1.153 17.861 19.000 0.024 0.000 0.814 181 A HN 0.664 nan 8.150 nan 0.000 0.444 182 Y N 0.480 120.764 120.300 -0.027 0.000 2.200 182 Y HA -0.143 4.406 4.550 -0.001 0.000 0.290 182 Y C 1.997 177.890 175.900 -0.012 0.000 1.137 182 Y CA 1.390 59.474 58.100 -0.026 0.000 1.163 182 Y CB -0.040 38.401 38.460 -0.033 0.000 0.988 182 Y HN 0.224 nan 8.280 nan 0.000 0.518 183 I N -0.474 120.120 120.570 0.041 0.000 2.286 183 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 183 I C 1.836 177.951 176.117 -0.005 0.000 1.115 183 I CA 1.213 62.504 61.300 -0.015 0.000 1.392 183 I CB -1.597 36.441 38.000 0.064 0.000 1.065 183 I HN 0.336 nan 8.210 nan 0.000 0.418 184 C N 0.292 119.595 119.300 0.005 0.000 2.625 184 C HA 0.075 4.535 4.460 -0.000 0.000 0.285 184 C C 2.494 177.422 174.990 -0.103 0.000 1.279 184 C CA -0.357 58.650 59.018 -0.018 0.000 1.698 184 C CB -1.293 26.405 27.740 -0.070 0.000 1.821 184 C HN 0.523 nan 8.230 nan 0.000 0.600 185 Q N 1.827 121.536 119.800 -0.150 0.000 2.167 185 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 185 Q C 0.984 176.856 176.000 -0.213 0.000 0.970 185 Q CA 1.436 57.129 55.803 -0.183 0.000 0.855 185 Q CB 0.272 28.875 28.738 -0.224 0.000 0.911 185 Q HN 0.744 nan 8.270 nan 0.000 0.438 186 T N -4.400 110.039 114.554 -0.192 0.000 2.916 186 T HA 0.276 4.626 4.350 -0.000 0.000 0.292 186 T C 0.295 174.957 174.700 -0.062 0.000 1.055 186 T CA -0.826 61.160 62.100 -0.190 0.000 1.009 186 T CB 0.479 69.271 68.868 -0.127 0.000 1.118 186 T HN 0.165 nan 8.240 nan 0.000 0.497 187 Y N 0.682 120.994 120.300 0.019 0.000 2.097 187 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 187 Y C 2.637 178.600 175.900 0.105 0.000 1.152 187 Y CA 1.578 59.718 58.100 0.066 0.000 1.136 187 Y CB -0.289 38.195 38.460 0.039 0.000 0.975 187 Y HN 0.683 nan 8.280 nan 0.000 0.498 188 E N 0.126 120.461 120.200 0.227 0.000 2.031 188 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 188 E C 2.101 178.767 176.600 0.111 0.000 0.994 188 E CA 1.243 57.724 56.400 0.136 0.000 0.800 188 E CB -0.277 29.473 29.700 0.084 0.000 0.752 188 E HN 0.267 nan 8.360 nan 0.000 0.447 189 R N -0.237 120.303 120.500 0.067 0.000 2.097 189 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 189 R C 2.284 178.606 176.300 0.036 0.000 1.135 189 R CA 1.765 57.878 56.100 0.021 0.000 0.934 189 R CB -0.528 29.711 30.300 -0.101 0.000 0.846 189 R HN 0.274 nan 8.270 nan 0.000 0.431 190 F N 0.844 120.780 119.950 -0.024 0.000 2.095 190 F HA -0.222 4.306 4.527 0.001 0.000 0.298 190 F C 2.546 178.369 175.800 0.038 0.000 1.104 190 F CA 2.058 60.054 58.000 -0.006 0.000 1.232 190 F CB -0.795 38.208 39.000 0.006 0.000 0.987 190 F HN 0.063 nan 8.300 nan 0.000 0.475 191 S N -0.851 114.842 115.700 -0.012 0.000 2.370 191 S HA -0.338 4.132 4.470 -0.000 0.000 0.226 191 S C 2.264 176.807 174.600 -0.095 0.000 1.033 191 S CA 1.794 59.950 58.200 -0.074 0.000 1.011 191 S CB -0.980 62.284 63.200 0.107 0.000 0.852 191 S HN 0.775 nan 8.310 nan 0.000 0.457 192 H N -0.305 118.681 119.070 -0.140 0.000 2.326 192 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 192 H C 2.345 177.571 175.328 -0.170 0.000 1.081 192 H CA 1.583 57.558 56.048 -0.121 0.000 1.334 192 H CB -0.213 29.502 29.762 -0.079 0.000 1.385 192 H HN 0.377 nan 8.280 nan 0.000 0.504 193 V N 0.751 120.526 119.914 -0.232 0.000 2.358 193 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 193 V C 2.431 178.337 176.094 -0.313 0.000 1.047 193 V CA 1.806 63.911 62.300 -0.325 0.000 1.035 193 V CB -1.049 30.591 31.823 -0.305 0.000 0.658 193 V HN 0.565 nan 8.190 nan 0.000 0.452 194 A N 0.166 122.721 122.820 -0.443 0.000 1.908 194 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 194 A C 2.383 179.898 177.584 -0.114 0.000 1.181 194 A CA 2.388 54.216 52.037 -0.349 0.000 0.627 194 A CB -0.682 17.976 19.000 -0.572 0.000 0.818 194 A HN 0.625 nan 8.150 nan 0.000 0.445 195 M N -0.267 119.283 119.600 -0.083 0.000 2.086 195 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 195 M C 1.860 178.174 176.300 0.024 0.000 1.067 195 M CA 1.825 57.129 55.300 0.007 0.000 1.116 195 M CB -0.442 32.181 32.600 0.037 0.000 1.348 195 M HN 0.359 nan 8.290 nan 0.000 0.407 196 I N 0.862 121.438 120.570 0.011 0.000 2.179 196 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 196 I C 2.459 178.560 176.117 -0.026 0.000 1.088 196 I CA 1.342 62.639 61.300 -0.005 0.000 1.357 196 I CB -1.544 36.418 38.000 -0.063 0.000 1.051 196 I HN 0.387 nan 8.210 nan 0.000 0.409 197 L N 0.521 121.691 121.223 -0.089 0.000 2.083 197 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 197 L C 2.666 179.595 176.870 0.098 0.000 1.083 197 L CA 1.452 56.230 54.840 -0.104 0.000 0.752 197 L CB -1.061 40.733 42.059 -0.442 0.000 0.899 197 L HN 0.301 nan 8.230 nan 0.000 0.433 198 G N -0.084 108.806 108.800 0.150 0.000 2.414 198 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 198 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 198 G C 1.644 176.621 174.900 0.128 0.000 1.188 198 G CA 0.728 45.942 45.100 0.190 0.000 0.783 198 G HN 0.268 nan 8.290 nan 0.000 0.537 199 K N -0.288 120.163 120.400 0.085 0.000 2.152 199 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 199 K C 2.529 179.177 176.600 0.079 0.000 1.048 199 K CA 1.179 57.508 56.287 0.070 0.000 0.933 199 K CB -0.206 32.324 32.500 0.049 0.000 0.721 199 K HN 0.320 nan 8.250 nan 0.000 0.447 200 M N -0.152 119.495 119.600 0.078 0.000 2.254 200 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 200 M C 1.927 178.301 176.300 0.124 0.000 1.066 200 M CA 0.847 56.195 55.300 0.080 0.000 1.123 200 M CB 0.167 32.798 32.600 0.052 0.000 1.388 200 M HN -0.029 nan 8.290 nan 0.000 0.425 201 V N 0.684 120.696 119.914 0.164 0.000 2.358 201 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 201 V C 2.260 178.527 176.094 0.288 0.000 1.047 201 V CA 1.579 64.025 62.300 0.243 0.000 1.035 201 V CB -0.624 31.356 31.823 0.261 0.000 0.658 201 V HN 0.447 nan 8.190 nan 0.000 0.452 202 L N -0.087 121.243 121.223 0.179 0.000 1.970 202 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 202 L C 2.701 179.645 176.870 0.123 0.000 1.071 202 L CA 2.015 56.930 54.840 0.125 0.000 0.751 202 L CB -0.454 41.653 42.059 0.080 0.000 0.889 202 L HN 0.330 nan 8.230 nan 0.000 0.432 203 Q N -0.629 119.238 119.800 0.112 0.000 2.096 203 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 203 Q C 2.231 178.310 176.000 0.131 0.000 0.982 203 Q CA 1.396 57.257 55.803 0.097 0.000 0.850 203 Q CB -0.330 28.455 28.738 0.078 0.000 0.901 203 Q HN 0.443 nan 8.270 nan 0.000 0.422 204 L N 0.478 121.815 121.223 0.189 0.000 2.079 204 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 204 L C 2.490 179.590 176.870 0.383 0.000 1.081 204 L CA 1.567 56.560 54.840 0.255 0.000 0.752 204 L CB -1.359 40.835 42.059 0.225 0.000 0.896 204 L HN 0.257 nan 8.230 nan 0.000 0.433 205 S N -0.233 115.679 115.700 0.352 0.000 2.344 205 S HA -0.219 4.251 4.470 -0.000 0.000 0.217 205 S C 1.998 176.603 174.600 0.008 0.000 1.033 205 S CA 1.550 59.761 58.200 0.020 0.000 1.017 205 S CB 0.083 63.187 63.200 -0.159 0.000 0.941 205 S HN 0.401 nan 8.310 nan 0.000 0.430 206 K N 0.551 120.967 120.400 0.027 0.000 2.026 206 K HA -0.004 4.316 4.320 -0.000 0.000 0.208 206 K C 1.209 177.830 176.600 0.035 0.000 1.048 206 K CA 1.204 57.501 56.287 0.017 0.000 0.929 206 K CB -0.061 32.451 32.500 0.019 0.000 0.713 206 K HN 0.444 nan 8.250 nan 0.000 0.439 207 E N 1.832 122.068 120.200 0.060 0.000 2.969 207 E HA 0.141 4.491 4.350 -0.000 0.000 0.213 207 E C -2.480 174.169 176.600 0.081 0.000 1.107 207 E CA -2.484 53.951 56.400 0.058 0.000 1.007 207 E CB 0.577 30.306 29.700 0.049 0.000 1.326 207 E HN -0.008 nan 8.360 nan 0.000 0.432 208 P HA -0.130 nan 4.420 nan 0.000 0.269 208 P C -0.527 176.824 177.300 0.083 0.000 1.185 208 P CA 0.355 63.527 63.100 0.120 0.000 0.769 208 P CB 0.826 32.589 31.700 0.106 0.000 0.809 209 S N 0.092 115.838 115.700 0.077 0.000 2.428 209 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 209 S C 0.756 175.363 174.600 0.011 0.000 1.026 209 S CA 0.009 58.233 58.200 0.040 0.000 1.019 209 S CB 0.058 63.282 63.200 0.041 0.000 1.191 209 S HN 0.527 nan 8.310 nan 0.000 0.429 210 A N 4.603 127.421 122.820 -0.004 0.000 1.908 210 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 210 A C 1.965 179.502 177.584 -0.080 0.000 1.181 210 A CA 1.794 53.809 52.037 -0.037 0.000 0.627 210 A CB -0.499 18.481 19.000 -0.033 0.000 0.818 210 A HN 0.816 nan 8.150 nan 0.000 0.445 211 R N -0.747 119.706 120.500 -0.078 0.000 2.075 211 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 211 R C 2.108 178.307 176.300 -0.168 0.000 1.126 211 R CA 1.167 57.179 56.100 -0.148 0.000 0.963 211 R CB -0.331 29.921 30.300 -0.079 0.000 0.858 211 R HN 0.534 nan 8.270 nan 0.000 0.435 212 L N 0.531 121.733 121.223 -0.035 0.000 2.017 212 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 212 L C 2.304 179.170 176.870 -0.006 0.000 1.073 212 L CA 0.942 55.801 54.840 0.032 0.000 0.745 212 L CB -0.338 41.749 42.059 0.048 0.000 0.894 212 L HN 0.307 nan 8.230 nan 0.000 0.432 213 L N 0.374 121.560 121.223 -0.062 0.000 2.042 213 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 213 L C 2.529 179.359 176.870 -0.067 0.000 1.076 213 L CA 1.941 56.707 54.840 -0.122 0.000 0.749 213 L CB -0.670 41.261 42.059 -0.213 0.000 0.893 213 L HN 0.175 nan 8.230 nan 0.000 0.432 214 K N -1.630 118.721 120.400 -0.082 0.000 2.009 214 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 214 K C 2.180 178.872 176.600 0.155 0.000 1.049 214 K CA 1.818 58.106 56.287 0.003 0.000 0.929 214 K CB -0.289 32.133 32.500 -0.131 0.000 0.714 214 K HN 0.487 nan 8.250 nan 0.000 0.440 215 H N 0.080 119.245 119.070 0.157 0.000 2.387 215 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 215 H C 2.285 177.641 175.328 0.046 0.000 1.090 215 H CA 1.495 57.618 56.048 0.126 0.000 1.332 215 H CB -0.472 29.364 29.762 0.124 0.000 1.386 215 H HN 0.051 nan 8.280 nan 0.000 0.516 216 V N 0.528 120.526 119.914 0.141 0.000 2.407 216 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 216 V C 2.754 178.914 176.094 0.111 0.000 1.055 216 V CA 1.242 63.571 62.300 0.049 0.000 1.049 216 V CB -0.654 31.194 31.823 0.042 0.000 0.662 216 V HN 0.182 nan 8.190 nan 0.000 0.455 217 V N -0.057 119.954 119.914 0.162 0.000 2.358 217 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 217 V C 2.608 178.807 176.094 0.176 0.000 1.047 217 V CA 2.169 64.604 62.300 0.226 0.000 1.035 217 V CB -0.743 31.224 31.823 0.239 0.000 0.658 217 V HN 0.445 nan 8.190 nan 0.000 0.452 218 R N -0.017 120.549 120.500 0.110 0.000 2.096 218 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 218 R C 2.168 178.378 176.300 -0.151 0.000 1.127 218 R CA 2.163 58.151 56.100 -0.187 0.000 0.968 218 R CB -1.322 28.814 30.300 -0.274 0.000 0.861 218 R HN 0.549 nan 8.270 nan 0.000 0.440 219 C N -0.738 118.508 119.300 -0.089 0.000 2.429 219 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 219 C C 2.338 177.265 174.990 -0.105 0.000 1.262 219 C CA 0.655 59.589 59.018 -0.142 0.000 1.733 219 C CB -1.073 26.542 27.740 -0.209 0.000 2.010 219 C HN 0.516 nan 8.230 nan 0.000 0.483 220 Y N 0.181 120.468 120.300 -0.020 0.000 2.145 220 Y HA -0.200 4.349 4.550 -0.000 0.000 0.286 220 Y C 2.435 178.332 175.900 -0.005 0.000 1.145 220 Y CA 1.184 59.288 58.100 0.008 0.000 1.148 220 Y CB -0.441 38.032 38.460 0.022 0.000 0.981 220 Y HN 0.199 nan 8.280 nan 0.000 0.507 221 L N 0.572 121.867 121.223 0.121 0.000 1.989 221 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 221 L C 2.448 179.303 176.870 -0.025 0.000 1.071 221 L CA 1.839 56.689 54.840 0.017 0.000 0.749 221 L CB -0.640 41.358 42.059 -0.102 0.000 0.890 221 L HN 0.024 nan 8.230 nan 0.000 0.431 222 R N -0.311 120.144 120.500 -0.076 0.000 2.081 222 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 222 R C 2.193 178.486 176.300 -0.011 0.000 1.131 222 R CA 1.763 57.819 56.100 -0.074 0.000 0.960 222 R CB -0.960 29.274 30.300 -0.110 0.000 0.856 222 R HN 0.509 nan 8.270 nan 0.000 0.436 223 L N 0.574 121.818 121.223 0.036 0.000 2.191 223 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 223 L C 1.983 178.907 176.870 0.090 0.000 1.103 223 L CA 1.576 56.477 54.840 0.102 0.000 0.769 223 L CB -0.506 41.678 42.059 0.208 0.000 0.908 223 L HN 0.346 nan 8.230 nan 0.000 0.438 224 S N -2.233 113.514 115.700 0.079 0.000 2.607 224 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 224 S C 1.230 175.838 174.600 0.014 0.000 0.969 224 S CA 0.379 58.610 58.200 0.052 0.000 0.927 224 S CB -0.207 63.028 63.200 0.057 0.000 0.772 224 S HN 0.341 nan 8.310 nan 0.000 0.533 225 D N 2.010 122.411 120.400 0.001 0.000 2.347 225 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 225 D C 0.353 176.641 176.300 -0.020 0.000 0.985 225 D CA 0.380 54.372 54.000 -0.013 0.000 0.879 225 D CB -0.185 40.601 40.800 -0.022 0.000 0.919 225 D HN 0.500 nan 8.370 nan 0.000 0.526 226 N N 1.409 120.094 118.700 -0.026 0.000 2.419 226 N HA 0.111 4.851 4.740 -0.000 0.000 0.277 226 N C -2.780 172.689 175.510 -0.068 0.000 1.006 226 N CA -1.516 51.505 53.050 -0.048 0.000 0.923 226 N CB 2.248 40.700 38.487 -0.059 0.000 1.140 226 N HN -0.166 nan 8.380 nan 0.000 0.488 227 P HA 0.252 nan 4.420 nan 0.000 0.266 227 P C -0.059 177.185 177.300 -0.093 0.000 1.586 227 P CA 0.188 63.250 63.100 -0.064 0.000 1.088 227 P CB 0.723 32.397 31.700 -0.044 0.000 1.584 228 R N 2.187 122.604 120.500 -0.137 0.000 1.660 228 R HA 0.014 4.354 4.340 -0.000 0.000 0.029 228 R C 1.207 177.301 176.300 -0.343 0.000 0.821 228 R CA 0.737 56.724 56.100 -0.188 0.000 3.494 228 R CB -1.052 29.132 30.300 -0.194 0.000 0.778 228 R HN 0.261 nan 8.270 nan 0.000 0.576 229 A N 1.284 123.857 122.820 -0.413 0.000 1.943 229 A HA 0.081 4.401 4.320 -0.000 0.000 0.213 229 A C 1.874 179.360 177.584 -0.164 0.000 1.181 229 A CA 0.993 52.663 52.037 -0.613 0.000 0.653 229 A CB -0.370 18.380 19.000 -0.417 0.000 0.833 229 A HN 0.305 nan 8.150 nan 0.000 0.451 230 R N 0.134 120.580 120.500 -0.090 0.000 2.083 230 R HA -0.231 4.109 4.340 -0.000 0.000 0.237 230 R C 2.067 178.360 176.300 -0.011 0.000 1.137 230 R CA 2.171 58.261 56.100 -0.017 0.000 0.951 230 R CB -0.208 30.079 30.300 -0.021 0.000 0.851 230 R HN 0.490 nan 8.270 nan 0.000 0.434 231 E N 0.571 120.747 120.200 -0.041 0.000 2.028 231 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 231 E C 1.773 178.373 176.600 -0.000 0.000 0.984 231 E CA 1.816 58.204 56.400 -0.021 0.000 0.800 231 E CB -0.422 29.259 29.700 -0.031 0.000 0.758 231 E HN 0.389 nan 8.360 nan 0.000 0.448 232 A N 0.722 123.527 122.820 -0.026 0.000 1.986 232 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 232 A C 2.308 179.982 177.584 0.150 0.000 1.171 232 A CA 1.682 53.754 52.037 0.057 0.000 0.640 232 A CB -0.775 18.231 19.000 0.011 0.000 0.811 232 A HN 0.386 nan 8.150 nan 0.000 0.451 233 L N -1.586 119.727 121.223 0.150 0.000 2.492 233 L HA 0.015 4.355 4.340 -0.000 0.000 0.223 233 L C 2.499 179.409 176.870 0.067 0.000 1.132 233 L CA 0.231 55.164 54.840 0.155 0.000 0.850 233 L CB -0.279 41.892 42.059 0.187 0.000 0.966 233 L HN 0.333 nan 8.230 nan 0.000 0.454 234 R N 0.467 120.995 120.500 0.046 0.000 2.235 234 R HA -0.125 4.215 4.340 -0.000 0.000 0.213 234 R C 1.573 177.887 176.300 0.023 0.000 1.059 234 R CA 1.051 57.166 56.100 0.024 0.000 0.997 234 R CB 0.078 30.387 30.300 0.016 0.000 0.884 234 R HN 0.597 nan 8.270 nan 0.000 0.462 235 Q N -1.415 118.406 119.800 0.036 0.000 2.214 235 Q HA 0.075 4.415 4.340 -0.000 0.000 0.229 235 Q C 1.561 177.586 176.000 0.041 0.000 0.835 235 Q CA 0.226 56.048 55.803 0.032 0.000 0.953 235 Q CB 0.660 29.416 28.738 0.030 0.000 1.131 235 Q HN 0.347 nan 8.270 nan 0.000 0.501 236 C N -1.210 118.126 119.300 0.060 0.000 3.559 236 C HA 0.475 4.935 4.460 -0.000 0.000 0.314 236 C C 0.519 175.535 174.990 0.042 0.000 1.419 236 C CA -0.731 58.327 59.018 0.066 0.000 1.775 236 C CB -0.613 27.194 27.740 0.113 0.000 2.430 236 C HN 0.441 nan 8.230 nan 0.000 0.686 237 L N 4.624 125.850 121.223 0.004 0.000 2.534 237 L HA 0.356 4.696 4.340 -0.000 0.000 0.271 237 L C -1.868 174.956 176.870 -0.077 0.000 1.178 237 L CA -1.341 53.441 54.840 -0.098 0.000 0.907 237 L CB -0.091 41.886 42.059 -0.137 0.000 1.164 237 L HN 0.222 nan 8.230 nan 0.000 0.482 238 P HA -0.034 nan 4.420 nan 0.000 0.262 238 P C -0.056 177.241 177.300 -0.005 0.000 1.182 238 P CA 0.077 63.170 63.100 -0.011 0.000 0.761 238 P CB 0.626 32.347 31.700 0.036 0.000 0.795 239 D N 2.410 122.816 120.400 0.009 0.000 2.157 239 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 239 D C 2.024 178.337 176.300 0.022 0.000 1.004 239 D CA 1.713 55.717 54.000 0.008 0.000 0.854 239 D CB -0.154 40.647 40.800 0.001 0.000 0.936 239 D HN 0.516 nan 8.370 nan 0.000 0.446 240 Q N 0.003 119.830 119.800 0.045 0.000 2.364 240 Q HA -0.105 4.235 4.340 -0.000 0.000 0.209 240 Q C 1.981 178.108 176.000 0.212 0.000 0.977 240 Q CA 0.730 56.572 55.803 0.064 0.000 0.885 240 Q CB -0.403 28.333 28.738 -0.002 0.000 0.941 240 Q HN 0.410 nan 8.270 nan 0.000 0.464 241 L N -0.425 120.892 121.223 0.157 0.000 2.567 241 L HA 0.115 4.455 4.340 -0.000 0.000 0.225 241 L C 1.917 178.821 176.870 0.056 0.000 1.119 241 L CA 0.369 55.280 54.840 0.118 0.000 0.871 241 L CB 0.146 42.190 42.059 -0.025 0.000 1.036 241 L HN 0.112 nan 8.230 nan 0.000 0.459 242 K N -0.447 119.976 120.400 0.038 0.000 2.365 242 K HA 0.045 4.365 4.320 -0.000 0.000 0.195 242 K C 0.399 177.014 176.600 0.025 0.000 1.079 242 K CA 0.156 56.455 56.287 0.021 0.000 0.979 242 K CB 0.471 32.973 32.500 0.003 0.000 0.929 242 K HN 0.308 nan 8.250 nan 0.000 0.523 243 D N -0.295 120.120 120.400 0.025 0.000 2.511 243 D HA -0.040 4.600 4.640 -0.000 0.000 0.283 243 D C 0.363 176.671 176.300 0.014 0.000 1.198 243 D CA -0.353 53.653 54.000 0.010 0.000 1.097 243 D CB 0.010 40.805 40.800 -0.009 0.000 1.160 243 D HN -0.088 nan 8.370 nan 0.000 0.589 244 T N -2.762 111.787 114.554 -0.009 0.000 3.341 244 T HA 0.344 4.694 4.350 -0.000 0.000 0.234 244 T C -0.095 174.576 174.700 -0.050 0.000 0.890 244 T CA -0.641 61.452 62.100 -0.011 0.000 0.952 244 T CB -1.250 67.609 68.868 -0.014 0.000 1.146 244 T HN 0.301 nan 8.240 nan 0.000 0.591 245 T N 1.336 115.842 114.554 -0.079 0.000 2.940 245 T HA 0.513 4.863 4.350 -0.000 0.000 0.288 245 T C 0.129 174.743 174.700 -0.142 0.000 1.033 245 T CA -0.640 61.297 62.100 -0.271 0.000 1.033 245 T CB 0.759 69.303 68.868 -0.540 0.000 1.079 245 T HN 0.259 nan 8.240 nan 0.000 0.496 246 F N -1.106 118.850 119.950 0.009 0.000 2.790 246 F HA -0.314 4.213 4.527 0.000 0.000 0.426 246 F C 2.102 177.905 175.800 0.006 0.000 0.586 246 F CA 0.543 58.549 58.000 0.011 0.000 0.989 246 F CB -2.180 36.832 39.000 0.019 0.000 1.598 246 F HN 0.679 nan 8.300 nan 0.000 0.282 247 A N -0.233 122.669 122.820 0.137 0.000 1.903 247 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 247 A C 2.016 179.637 177.584 0.061 0.000 1.191 247 A CA 2.570 54.657 52.037 0.083 0.000 0.638 247 A CB -0.604 18.420 19.000 0.040 0.000 0.823 247 A HN 0.583 nan 8.150 nan 0.000 0.451 248 Q N -0.058 119.770 119.800 0.046 0.000 1.990 248 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 248 Q C 2.065 178.091 176.000 0.043 0.000 0.980 248 Q CA 1.932 57.754 55.803 0.032 0.000 0.832 248 Q CB -1.476 27.273 28.738 0.018 0.000 0.897 248 Q HN 0.833 nan 8.270 nan 0.000 0.427 249 V N -1.728 118.227 119.914 0.069 0.000 3.241 249 V HA -0.041 4.079 4.120 -0.000 0.000 0.269 249 V C 1.463 177.590 176.094 0.055 0.000 1.151 249 V CA 1.190 63.531 62.300 0.068 0.000 1.158 249 V CB -0.379 31.509 31.823 0.108 0.000 0.764 249 V HN 0.266 nan 8.190 nan 0.000 0.508 250 L N 0.721 121.981 121.223 0.063 0.000 2.616 250 L HA 0.286 4.626 4.340 -0.000 0.000 0.229 250 L C 2.309 179.184 176.870 0.009 0.000 1.110 250 L CA 1.249 56.109 54.840 0.033 0.000 0.884 250 L CB -0.282 41.812 42.059 0.059 0.000 1.115 250 L HN 0.498 nan 8.230 nan 0.000 0.481 251 K N -1.128 119.281 120.400 0.014 0.000 2.280 251 K HA -0.190 4.130 4.320 -0.000 0.000 0.202 251 K C 1.519 178.112 176.600 -0.012 0.000 1.047 251 K CA 1.758 58.047 56.287 0.002 0.000 0.942 251 K CB -0.257 32.247 32.500 0.006 0.000 0.739 251 K HN 0.395 nan 8.250 nan 0.000 0.457 252 D N 1.143 121.534 120.400 -0.015 0.000 2.355 252 D HA -0.136 4.504 4.640 -0.000 0.000 0.233 252 D C -0.001 176.271 176.300 -0.047 0.000 0.997 252 D CA 0.430 54.414 54.000 -0.027 0.000 0.920 252 D CB -0.306 40.481 40.800 -0.021 0.000 1.063 252 D HN 0.127 nan 8.370 nan 0.000 0.465 253 D N 1.318 121.685 120.400 -0.054 0.000 2.389 253 D HA -0.071 4.569 4.640 -0.000 0.000 0.278 253 D C 0.902 177.134 176.300 -0.114 0.000 1.398 253 D CA 0.228 54.173 54.000 -0.092 0.000 1.090 253 D CB 0.765 41.509 40.800 -0.092 0.000 1.108 253 D HN 0.104 nan 8.370 nan 0.000 0.532 254 T N 1.788 116.268 114.554 -0.124 0.000 2.777 254 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 254 T C 1.785 176.355 174.700 -0.217 0.000 1.040 254 T CA 1.728 63.749 62.100 -0.131 0.000 1.141 254 T CB 0.180 68.985 68.868 -0.104 0.000 0.868 254 T HN 0.362 nan 8.240 nan 0.000 0.444 255 T N 1.339 115.697 114.554 -0.327 0.000 2.684 255 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 255 T C 2.096 176.316 174.700 -0.800 0.000 1.036 255 T CA 2.022 63.755 62.100 -0.611 0.000 1.148 255 T CB -0.842 67.575 68.868 -0.751 0.000 0.863 255 T HN 0.444 nan 8.240 nan 0.000 0.436 256 T N 1.416 115.645 114.554 -0.543 0.000 2.788 256 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 256 T C 2.008 176.657 174.700 -0.085 0.000 1.044 256 T CA 1.307 63.252 62.100 -0.258 0.000 1.139 256 T CB -0.188 68.606 68.868 -0.123 0.000 0.867 256 T HN 0.248 nan 8.240 nan 0.000 0.454 257 K N 1.611 121.945 120.400 -0.111 0.000 2.063 257 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 257 K C 2.332 178.929 176.600 -0.004 0.000 1.048 257 K CA 1.311 57.577 56.287 -0.035 0.000 0.928 257 K CB -0.225 32.248 32.500 -0.045 0.000 0.713 257 K HN 0.201 nan 8.250 nan 0.000 0.442 258 R N -0.817 119.649 120.500 -0.058 0.000 2.070 258 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 258 R C 1.898 178.301 176.300 0.171 0.000 1.138 258 R CA 1.854 57.963 56.100 0.016 0.000 0.936 258 R CB -0.493 29.780 30.300 -0.046 0.000 0.839 258 R HN 0.288 nan 8.270 nan 0.000 0.429 259 W N 1.266 122.577 121.300 0.019 0.000 2.304 259 W HA -0.245 4.415 4.660 0.000 0.000 0.315 259 W C 2.218 178.754 176.519 0.028 0.000 1.233 259 W CA 0.642 58.003 57.345 0.026 0.000 1.261 259 W CB -1.219 28.259 29.460 0.030 0.000 1.150 259 W HN 0.222 nan 8.180 nan 0.000 0.494 260 L N 0.104 121.485 121.223 0.264 0.000 2.012 260 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 260 L C 2.416 179.353 176.870 0.111 0.000 1.073 260 L CA 2.209 57.140 54.840 0.152 0.000 0.748 260 L CB -1.038 41.084 42.059 0.105 0.000 0.891 260 L HN -0.014 nan 8.230 nan 0.000 0.431 261 A N -0.483 122.399 122.820 0.104 0.000 1.883 261 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 261 A C 2.016 179.648 177.584 0.079 0.000 1.186 261 A CA 1.855 53.937 52.037 0.076 0.000 0.624 261 A CB -0.568 18.470 19.000 0.064 0.000 0.822 261 A HN 0.634 nan 8.150 nan 0.000 0.444 262 Q N -0.570 119.294 119.800 0.108 0.000 2.135 262 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 262 Q C 2.142 178.185 176.000 0.071 0.000 0.981 262 Q CA 1.278 57.137 55.803 0.094 0.000 0.856 262 Q CB -0.354 28.459 28.738 0.126 0.000 0.902 262 Q HN 0.684 nan 8.270 nan 0.000 0.425 263 L N 0.448 121.720 121.223 0.081 0.000 1.976 263 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 263 L C 2.230 179.123 176.870 0.039 0.000 1.071 263 L CA 1.337 56.214 54.840 0.061 0.000 0.746 263 L CB -0.335 41.767 42.059 0.072 0.000 0.890 263 L HN 0.141 nan 8.230 nan 0.000 0.432 264 V N 0.422 120.357 119.914 0.036 0.000 2.332 264 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 264 V C 2.579 178.688 176.094 0.024 0.000 1.055 264 V CA 2.073 64.387 62.300 0.022 0.000 1.038 264 V CB -0.690 31.147 31.823 0.024 0.000 0.651 264 V HN 0.422 nan 8.190 nan 0.000 0.450 265 K N 1.033 121.452 120.400 0.032 0.000 2.063 265 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 265 K C 1.823 178.437 176.600 0.024 0.000 1.048 265 K CA 1.643 57.947 56.287 0.028 0.000 0.928 265 K CB -0.559 31.962 32.500 0.035 0.000 0.713 265 K HN 0.419 nan 8.250 nan 0.000 0.442 266 N N 0.302 119.018 118.700 0.027 0.000 2.364 266 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 266 N C 1.236 176.757 175.510 0.017 0.000 1.022 266 N CA 0.899 53.962 53.050 0.021 0.000 0.883 266 N CB 0.006 38.508 38.487 0.024 0.000 0.965 266 N HN 0.266 nan 8.380 nan 0.000 0.438 267 L N 0.595 121.829 121.223 0.017 0.000 2.558 267 L HA 0.067 4.407 4.340 -0.000 0.000 0.225 267 L C 1.585 178.461 176.870 0.010 0.000 1.128 267 L CA 0.220 55.068 54.840 0.014 0.000 0.868 267 L CB -0.121 41.946 42.059 0.012 0.000 1.006 267 L HN -0.003 nan 8.230 nan 0.000 0.454 268 Q N 1.182 120.988 119.800 0.011 0.000 2.439 268 Q HA -0.112 4.228 4.340 -0.000 0.000 0.211 268 Q C 0.290 176.294 176.000 0.007 0.000 0.978 268 Q CA 0.844 56.652 55.803 0.009 0.000 0.897 268 Q CB -0.068 28.676 28.738 0.011 0.000 0.956 268 Q HN 0.697 nan 8.270 nan 0.000 0.483 269 E N 0.000 120.204 120.200 0.006 0.000 2.725 269 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 269 E CA 0.000 56.402 56.400 0.003 0.000 0.976 269 E CB 0.000 29.701 29.700 0.003 0.000 0.812 269 E HN 0.000 nan 8.360 nan 0.000 0.440