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 1l1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTC GGTLIRQNWV MTAAHCVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAICSS SSYWGSTVKN SMVCAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.122 176.094 0.046 0.000 1.182 1 V CA 0.000 62.325 62.300 0.041 0.000 1.235 1 V CB 0.000 31.833 31.823 0.016 0.000 1.184 2 V N 3.374 123.319 119.914 0.051 0.000 2.509 2 V HA 0.701 5.039 4.120 0.363 0.000 0.284 2 V C 1.314 177.440 176.094 0.052 0.000 1.047 2 V CA 0.931 63.260 62.300 0.049 0.000 0.952 2 V CB 1.199 33.050 31.823 0.047 0.000 0.988 2 V HN 1.618 nan 8.190 nan 0.000 0.469 3 G N 3.515 112.345 108.800 0.051 0.000 2.221 3 G HA2 -0.139 4.039 3.960 0.363 0.000 0.265 3 G HA3 -0.139 4.039 3.960 0.363 0.000 0.265 3 G C 0.437 175.380 174.900 0.073 0.000 1.041 3 G CA 0.132 45.267 45.100 0.058 0.000 0.807 3 G HN 1.313 nan 8.290 nan 0.000 0.502 4 G N -1.203 107.638 108.800 0.067 0.000 2.557 4 G HA2 0.917 5.095 3.960 0.363 0.000 0.302 4 G HA3 0.917 5.095 3.960 0.363 0.000 0.302 4 G C 0.206 175.153 174.900 0.079 0.000 1.311 4 G CA 0.525 45.674 45.100 0.083 0.000 1.030 4 G HN 1.345 nan 8.290 nan 0.000 0.509 5 T N -2.704 111.904 114.554 0.090 0.000 2.916 5 T HA 0.552 5.119 4.350 0.363 0.000 0.292 5 T C -0.488 174.249 174.700 0.062 0.000 1.064 5 T CA -0.733 61.412 62.100 0.076 0.000 1.011 5 T CB 2.238 71.160 68.868 0.089 0.000 1.152 5 T HN 0.554 nan 8.240 nan 0.000 0.510 6 E N 0.762 120.997 120.200 0.058 0.000 2.324 6 E HA 0.449 5.017 4.350 0.363 0.000 0.271 6 E C 0.253 176.911 176.600 0.096 0.000 1.028 6 E CA -0.725 55.715 56.400 0.065 0.000 0.890 6 E CB 0.534 30.288 29.700 0.089 0.000 1.004 6 E HN 0.862 nan 8.360 nan 0.000 0.431 7 A N 4.610 127.504 122.820 0.122 0.000 2.445 7 A HA -0.009 4.529 4.320 0.363 0.000 0.242 7 A C 0.298 177.976 177.584 0.155 0.000 1.075 7 A CA -0.152 51.985 52.037 0.167 0.000 0.777 7 A CB 0.445 19.610 19.000 0.273 0.000 1.013 7 A HN 0.835 nan 8.150 nan 0.000 0.493 8 Q N 0.681 120.481 119.800 0.001 0.000 2.349 8 Q HA 0.028 4.586 4.340 0.363 0.000 0.287 8 Q C 1.388 177.323 176.000 -0.109 0.000 1.044 8 Q CA 0.356 56.110 55.803 -0.083 0.000 0.918 8 Q CB 0.483 29.128 28.738 -0.154 0.000 1.242 8 Q HN 0.806 nan 8.270 nan 0.000 0.405 9 R N 2.181 122.537 120.500 -0.241 0.000 2.237 9 R HA -0.116 4.442 4.340 0.363 0.000 0.219 9 R C 0.262 176.586 176.300 0.040 0.000 1.080 9 R CA 1.679 57.636 56.100 -0.240 0.000 0.995 9 R CB -0.177 29.873 30.300 -0.417 0.000 0.875 9 R HN 0.602 nan 8.270 nan 0.000 0.462 10 N N -0.240 118.430 118.700 -0.049 0.000 2.238 10 N HA 0.092 5.050 4.740 0.363 0.000 0.222 10 N C 0.203 175.561 175.510 -0.253 0.000 1.133 10 N CA -0.205 52.773 53.050 -0.120 0.000 0.854 10 N CB 0.849 39.186 38.487 -0.249 0.000 1.041 10 N HN 0.023 nan 8.380 nan 0.000 0.510 11 S N -0.537 114.943 115.700 -0.367 0.000 2.425 11 S HA 0.082 4.770 4.470 0.363 0.000 0.225 11 S C -0.317 173.710 174.600 -0.956 0.000 1.024 11 S CA 0.402 58.117 58.200 -0.808 0.000 0.951 11 S CB -0.131 62.348 63.200 -1.201 0.000 0.796 11 S HN 0.593 nan 8.310 nan 0.000 0.498 12 W N 2.030 123.236 121.300 -0.156 0.000 1.950 12 W HA 0.385 5.268 4.660 0.370 0.000 0.289 12 W C -2.311 174.199 176.519 -0.016 0.000 0.883 12 W CA -1.596 55.648 57.345 -0.169 0.000 2.031 12 W CB 0.499 29.811 29.460 -0.247 0.000 2.266 12 W HN 0.058 nan 8.180 nan 0.000 0.400 13 P HA -0.115 nan 4.420 nan 0.000 0.237 13 P C 1.340 178.743 177.300 0.172 0.000 1.178 13 P CA 1.213 64.397 63.100 0.141 0.000 0.766 13 P CB 0.306 32.033 31.700 0.045 0.000 0.876 14 S N -1.985 113.841 115.700 0.210 0.000 2.548 14 S HA 0.021 4.709 4.470 0.363 0.000 0.215 14 S C 1.034 175.764 174.600 0.217 0.000 0.976 14 S CA -0.345 57.972 58.200 0.196 0.000 0.908 14 S CB -0.655 62.660 63.200 0.193 0.000 0.781 14 S HN 0.058 nan 8.310 nan 0.000 0.519 15 Q N 1.857 121.815 119.800 0.264 0.000 2.337 15 Q HA 0.481 5.039 4.340 0.363 0.000 0.270 15 Q C -0.363 175.815 176.000 0.297 0.000 1.002 15 Q CA -0.260 55.696 55.803 0.255 0.000 0.888 15 Q CB 0.403 29.270 28.738 0.215 0.000 1.222 15 Q HN 0.613 nan 8.270 nan 0.000 0.400 16 I N -0.321 120.430 120.570 0.301 0.000 2.957 16 I HA 0.669 5.057 4.170 0.363 0.000 0.310 16 I C -0.766 175.590 176.117 0.398 0.000 1.063 16 I CA -0.807 60.664 61.300 0.286 0.000 1.033 16 I CB 2.345 40.434 38.000 0.148 0.000 1.230 16 I HN 0.468 nan 8.210 nan 0.000 0.447 17 S N 3.455 119.273 115.700 0.197 0.000 2.433 17 S HA 0.670 5.358 4.470 0.363 0.000 0.310 17 S C -0.862 173.767 174.600 0.048 0.000 1.097 17 S CA -0.551 57.714 58.200 0.109 0.000 1.103 17 S CB 0.518 63.546 63.200 -0.286 0.000 0.992 17 S HN 0.723 nan 8.310 nan 0.000 0.469 18 L N 5.811 127.044 121.223 0.017 0.000 2.264 18 L HA 0.545 5.103 4.340 0.363 0.000 0.289 18 L C -0.453 176.446 176.870 0.049 0.000 1.044 18 L CA 0.463 55.316 54.840 0.022 0.000 0.807 18 L CB 1.027 43.073 42.059 -0.022 0.000 1.192 18 L HN 0.758 nan 8.230 nan 0.000 0.425 19 Q N 4.354 124.271 119.800 0.195 0.000 2.413 19 Q HA 0.486 5.044 4.340 0.363 0.000 0.276 19 Q C -1.688 174.611 176.000 0.497 0.000 1.099 19 Q CA -0.786 55.167 55.803 0.251 0.000 0.814 19 Q CB 2.594 31.432 28.738 0.166 0.000 1.379 19 Q HN 0.644 nan 8.270 nan 0.000 0.436 20 Y N -2.007 118.473 120.300 0.300 0.000 2.562 20 Y HA 0.652 5.408 4.550 0.344 0.000 0.343 20 Y C -0.655 175.246 175.900 0.002 0.000 1.025 20 Y CA -1.478 56.678 58.100 0.094 0.000 1.082 20 Y CB 1.133 39.459 38.460 -0.223 0.000 1.264 20 Y HN 0.519 nan 8.280 nan 0.000 0.478 21 R N 1.583 121.926 120.500 -0.261 0.000 2.389 21 R HA 0.493 5.051 4.340 0.363 0.000 0.295 21 R C -0.924 175.153 176.300 -0.373 0.000 1.075 21 R CA -0.023 55.593 56.100 -0.808 0.000 1.005 21 R CB 0.618 30.329 30.300 -0.981 0.000 0.987 21 R HN 0.819 nan 8.270 nan 0.000 0.452 22 S N 3.053 118.487 115.700 -0.443 0.000 2.775 22 S HA 0.495 5.183 4.470 0.363 0.000 0.277 22 S C 0.135 174.598 174.600 -0.228 0.000 1.156 22 S CA 0.287 58.356 58.200 -0.219 0.000 1.081 22 S CB 0.884 63.994 63.200 -0.150 0.000 1.054 22 S HN 1.080 nan 8.310 nan 0.000 0.482 23 G N 3.935 112.626 108.800 -0.182 0.000 2.591 23 G HA2 -0.312 3.866 3.960 0.363 0.000 0.298 23 G HA3 -0.312 3.866 3.960 0.363 0.000 0.298 23 G C 0.843 175.616 174.900 -0.212 0.000 1.195 23 G CA 0.768 45.774 45.100 -0.158 0.000 0.989 23 G HN 1.897 nan 8.290 nan 0.000 0.551 24 S N 0.315 115.910 115.700 -0.175 0.000 2.583 24 S HA 0.608 5.296 4.470 0.363 0.000 0.239 24 S C 0.580 175.063 174.600 -0.196 0.000 0.966 24 S CA 1.009 59.106 58.200 -0.172 0.000 0.973 24 S CB -0.487 62.652 63.200 -0.100 0.000 0.794 24 S HN 2.138 nan 8.310 nan 0.000 0.463 25 S N -0.775 114.755 115.700 -0.283 0.000 2.720 25 S HA 0.815 5.503 4.470 0.363 0.000 0.287 25 S C -1.586 172.739 174.600 -0.459 0.000 1.168 25 S CA -1.079 56.977 58.200 -0.241 0.000 0.832 25 S CB 0.264 63.394 63.200 -0.116 0.000 1.166 25 S HN 0.479 nan 8.310 nan 0.000 0.493 26 W N -0.032 121.169 121.300 -0.164 0.000 2.736 26 W HA 0.763 5.639 4.660 0.361 0.000 0.335 26 W C -0.341 176.018 176.519 -0.267 0.000 1.059 26 W CA -0.540 56.679 57.345 -0.210 0.000 1.226 26 W CB 2.292 31.666 29.460 -0.142 0.000 1.416 26 W HN 0.996 nan 8.180 nan 0.000 0.505 27 A N 1.882 124.567 122.820 -0.225 0.000 2.356 27 A HA 0.460 4.998 4.320 0.363 0.000 0.310 27 A C -1.352 176.143 177.584 -0.149 0.000 1.075 27 A CA -0.816 51.050 52.037 -0.285 0.000 0.746 27 A CB 0.510 19.172 19.000 -0.564 0.000 1.221 27 A HN 0.772 nan 8.150 nan 0.000 0.443 28 H N 1.160 120.187 119.070 -0.072 0.000 2.928 28 H HA 0.322 5.027 4.556 0.248 0.000 0.338 28 H C 0.957 176.369 175.328 0.140 0.000 1.047 28 H CA 1.853 57.904 56.048 0.005 0.000 1.435 28 H CB 1.053 30.770 29.762 -0.074 0.000 1.428 28 H HN 0.584 nan 8.280 nan 0.000 0.590 29 T N 2.808 117.176 114.554 -0.310 0.000 2.980 29 T HA 0.181 4.749 4.350 0.363 0.000 0.252 29 T C -0.333 174.244 174.700 -0.206 0.000 0.962 29 T CA 0.682 62.773 62.100 -0.017 0.000 0.932 29 T CB -0.356 68.707 68.868 0.325 0.000 1.188 29 T HN 0.840 nan 8.240 nan 0.000 0.500 30 C N -1.043 117.934 119.300 -0.538 0.000 3.211 30 C HA 0.842 5.520 4.460 0.363 0.000 0.350 30 C C 0.582 175.550 174.990 -0.037 0.000 1.413 30 C CA -0.552 58.365 59.018 -0.168 0.000 1.203 30 C CB 0.839 28.539 27.740 -0.067 0.000 1.506 30 C HN 0.412 nan 8.230 nan 0.000 0.448 31 G N -0.556 108.333 108.800 0.149 0.000 2.557 31 G HA2 0.897 5.075 3.960 0.363 0.000 0.302 31 G HA3 0.897 5.075 3.960 0.363 0.000 0.302 31 G C -0.053 174.909 174.900 0.103 0.000 1.311 31 G CA -0.148 45.095 45.100 0.238 0.000 1.030 31 G HN 2.273 nan 8.290 nan 0.000 0.509 32 G N -2.359 106.518 108.800 0.129 0.000 2.550 32 G HA2 0.528 4.706 3.960 0.363 0.000 0.293 32 G HA3 0.528 4.706 3.960 0.363 0.000 0.293 32 G C -1.444 173.513 174.900 0.095 0.000 1.402 32 G CA -0.371 44.772 45.100 0.072 0.000 0.784 32 G HN 0.686 nan 8.290 nan 0.000 0.482 33 T N 0.844 115.444 114.554 0.076 0.000 2.840 33 T HA 0.433 5.001 4.350 0.363 0.000 0.287 33 T C -0.462 174.299 174.700 0.102 0.000 0.991 33 T CA -0.335 61.819 62.100 0.090 0.000 0.964 33 T CB 1.540 70.445 68.868 0.060 0.000 0.954 33 T HN 0.557 nan 8.240 nan 0.000 0.438 34 L N 5.702 126.994 121.223 0.116 0.000 2.500 34 L HA 0.341 4.899 4.340 0.363 0.000 0.272 34 L C 0.924 177.861 176.870 0.112 0.000 1.149 34 L CA 0.414 55.321 54.840 0.112 0.000 0.897 34 L CB -0.113 42.009 42.059 0.105 0.000 1.178 34 L HN 0.778 nan 8.230 nan 0.000 0.473 35 I N 0.708 121.352 120.570 0.123 0.000 4.187 35 I HA 0.412 4.800 4.170 0.363 0.000 0.326 35 I C 0.385 176.565 176.117 0.105 0.000 1.302 35 I CA -0.224 61.135 61.300 0.097 0.000 1.196 35 I CB 0.029 38.069 38.000 0.068 0.000 1.095 35 I HN 0.393 nan 8.210 nan 0.000 0.411 36 R N 1.106 121.703 120.500 0.161 0.000 2.799 36 R HA 0.386 4.944 4.340 0.363 0.000 0.270 36 R C 0.178 176.564 176.300 0.145 0.000 1.010 36 R CA -0.613 55.590 56.100 0.172 0.000 0.916 36 R CB 1.041 31.518 30.300 0.296 0.000 1.228 36 R HN 0.067 nan 8.270 nan 0.000 0.469 37 Q N 0.823 120.686 119.800 0.106 0.000 2.297 37 Q HA -0.144 4.414 4.340 0.363 0.000 0.208 37 Q C 0.538 176.558 176.000 0.033 0.000 0.981 37 Q CA 1.628 57.468 55.803 0.062 0.000 0.876 37 Q CB 0.137 28.902 28.738 0.044 0.000 0.921 37 Q HN 0.429 nan 8.270 nan 0.000 0.446 38 N N -1.906 116.814 118.700 0.032 0.000 2.299 38 N HA 0.041 4.998 4.740 0.363 0.000 0.246 38 N C -1.393 173.957 175.510 -0.267 0.000 1.254 38 N CA -0.152 52.823 53.050 -0.125 0.000 0.879 38 N CB -0.006 38.361 38.487 -0.199 0.000 1.214 38 N HN 0.048 nan 8.380 nan 0.000 0.510 39 W N 0.246 121.541 121.300 -0.009 0.000 2.957 39 W HA 0.608 5.479 4.660 0.353 0.000 0.336 39 W C -0.900 175.615 176.519 -0.007 0.000 1.087 39 W CA -0.736 56.600 57.345 -0.016 0.000 1.235 39 W CB 1.997 31.439 29.460 -0.029 0.000 1.399 39 W HN -0.312 nan 8.180 nan 0.000 0.480 40 V N 4.601 124.667 119.914 0.253 0.000 2.555 40 V HA 0.457 4.795 4.120 0.363 0.000 0.302 40 V C -0.176 176.014 176.094 0.159 0.000 1.038 40 V CA -1.147 61.248 62.300 0.157 0.000 0.887 40 V CB 1.810 33.681 31.823 0.079 0.000 0.991 40 V HN 0.603 nan 8.190 nan 0.000 0.434 41 M N 4.199 123.866 119.600 0.111 0.000 2.180 41 M HA 0.608 5.306 4.480 0.363 0.000 0.350 41 M C -0.380 175.939 176.300 0.031 0.000 1.125 41 M CA 0.390 55.740 55.300 0.084 0.000 1.031 41 M CB 1.397 34.042 32.600 0.075 0.000 1.623 41 M HN 0.843 nan 8.290 nan 0.000 0.451 42 T N 2.755 117.303 114.554 -0.009 0.000 2.654 42 T HA 0.815 5.383 4.350 0.363 0.000 0.289 42 T C -1.456 173.150 174.700 -0.157 0.000 1.062 42 T CA -0.457 61.594 62.100 -0.082 0.000 1.041 42 T CB 1.450 70.248 68.868 -0.117 0.000 1.417 42 T HN 0.807 nan 8.240 nan 0.000 0.510 43 A N 0.523 123.190 122.820 -0.255 0.000 2.327 43 A HA 0.718 5.256 4.320 0.363 0.000 0.283 43 A C 1.473 178.751 177.584 -0.511 0.000 1.127 43 A CA 0.225 52.034 52.037 -0.380 0.000 0.810 43 A CB 0.295 19.023 19.000 -0.454 0.000 1.066 43 A HN 1.165 nan 8.150 nan 0.000 0.492 44 A N 1.298 123.715 122.820 -0.671 0.000 1.940 44 A HA -0.188 4.350 4.320 0.363 0.000 0.219 44 A C 1.839 178.969 177.584 -0.756 0.000 1.176 44 A CA 1.892 53.426 52.037 -0.838 0.000 0.631 44 A CB -1.084 16.998 19.000 -1.529 0.000 0.814 44 A HN 1.121 nan 8.150 nan 0.000 0.446 45 H N -1.643 116.962 119.070 -0.776 0.000 2.518 45 H HA -0.106 4.678 4.556 0.379 0.000 0.289 45 H C 1.825 177.113 175.328 -0.067 0.000 1.051 45 H CA 1.444 57.392 56.048 -0.167 0.000 1.280 45 H CB -0.729 29.059 29.762 0.042 0.000 1.380 45 H HN 0.422 nan 8.280 nan 0.000 0.566 46 C N 1.476 120.454 119.300 -0.536 0.000 2.432 46 C HA -0.020 4.658 4.460 0.363 0.000 0.282 46 C C 2.361 177.241 174.990 -0.183 0.000 1.388 46 C CA 0.877 59.689 59.018 -0.342 0.000 1.777 46 C CB -0.628 26.869 27.740 -0.405 0.000 1.882 46 C HN 0.680 nan 8.230 nan 0.000 0.520 47 V N -3.100 116.685 119.914 -0.214 0.000 3.121 47 V HA 0.270 4.607 4.120 0.363 0.000 0.344 47 V C 0.893 177.040 176.094 0.089 0.000 1.390 47 V CA 0.355 62.556 62.300 -0.165 0.000 1.177 47 V CB -0.542 31.041 31.823 -0.400 0.000 1.163 47 V HN 0.194 nan 8.190 nan 0.000 0.484 48 D N 1.790 122.274 120.400 0.140 0.000 2.144 48 D HA -0.039 4.819 4.640 0.363 0.000 0.199 48 D C 1.240 177.648 176.300 0.180 0.000 0.984 48 D CA 1.047 55.173 54.000 0.211 0.000 0.834 48 D CB 0.161 41.125 40.800 0.272 0.000 0.955 48 D HN 0.524 nan 8.370 nan 0.000 0.465 49 R N 1.189 121.795 120.500 0.177 0.000 2.539 49 R HA 0.135 4.693 4.340 0.363 0.000 0.275 49 R C 0.447 176.827 176.300 0.132 0.000 1.077 49 R CA -0.199 55.966 56.100 0.108 0.000 1.097 49 R CB 0.691 30.998 30.300 0.012 0.000 1.018 49 R HN -0.027 nan 8.270 nan 0.000 0.483 50 E N 3.469 123.701 120.200 0.053 0.000 2.515 50 E HA 0.045 4.613 4.350 0.363 0.000 0.315 50 E C -0.107 176.463 176.600 -0.049 0.000 1.523 50 E CA 0.168 56.595 56.400 0.045 0.000 1.704 50 E CB -0.278 29.439 29.700 0.028 0.000 1.395 50 E HN 0.332 nan 8.360 nan 0.000 0.490 51 L N -0.172 120.948 121.223 -0.171 0.000 2.416 51 L HA 0.365 4.923 4.340 0.363 0.000 0.263 51 L C 0.743 177.345 176.870 -0.447 0.000 1.065 51 L CA -0.816 53.768 54.840 -0.427 0.000 0.798 51 L CB 0.891 42.479 42.059 -0.785 0.000 1.267 51 L HN -0.123 nan 8.230 nan 0.000 0.467 52 T N 1.060 115.399 114.554 -0.359 0.000 2.728 52 T HA 0.492 5.060 4.350 0.363 0.000 0.296 52 T C -0.636 173.999 174.700 -0.109 0.000 0.940 52 T CA -0.076 61.939 62.100 -0.141 0.000 1.013 52 T CB -0.076 68.757 68.868 -0.059 0.000 0.912 52 T HN 0.092 nan 8.240 nan 0.000 0.484 53 F N 2.918 123.021 119.950 0.255 0.000 2.458 53 F HA 0.658 5.399 4.527 0.357 0.000 0.330 53 F C 0.799 176.742 175.800 0.238 0.000 1.082 53 F CA -1.223 56.947 58.000 0.284 0.000 0.995 53 F CB 1.521 40.611 39.000 0.150 0.000 1.170 53 F HN 0.421 nan 8.300 nan 0.000 0.478 54 R N 0.399 121.099 120.500 0.335 0.000 2.837 54 R HA 0.902 5.460 4.340 0.363 0.000 0.271 54 R C -2.260 174.041 176.300 0.002 0.000 0.993 54 R CA -0.921 55.173 56.100 -0.010 0.000 0.931 54 R CB 1.709 31.695 30.300 -0.523 0.000 1.206 54 R HN 0.439 nan 8.270 nan 0.000 0.474 55 V N 1.909 121.797 119.914 -0.044 0.000 2.581 55 V HA 0.423 4.761 4.120 0.363 0.000 0.303 55 V C -0.572 175.468 176.094 -0.090 0.000 1.041 55 V CA -0.731 61.546 62.300 -0.037 0.000 0.907 55 V CB 1.966 33.777 31.823 -0.020 0.000 0.994 55 V HN 0.576 nan 8.190 nan 0.000 0.442 56 V N 5.420 125.275 119.914 -0.099 0.000 2.409 56 V HA 0.537 4.875 4.120 0.363 0.000 0.291 56 V C -0.093 175.929 176.094 -0.120 0.000 1.020 56 V CA -0.653 61.522 62.300 -0.207 0.000 0.848 56 V CB 1.606 33.277 31.823 -0.253 0.000 0.990 56 V HN 0.724 nan 8.190 nan 0.000 0.430 57 V N 1.543 121.373 119.914 -0.141 0.000 2.834 57 V HA 0.978 5.316 4.120 0.363 0.000 0.313 57 V C 1.041 177.106 176.094 -0.048 0.000 1.060 57 V CA 0.102 62.384 62.300 -0.031 0.000 0.989 57 V CB 1.073 32.893 31.823 -0.005 0.000 1.041 57 V HN 1.565 nan 8.190 nan 0.000 0.459 58 G N 1.277 110.116 108.800 0.065 0.000 2.225 58 G HA2 -0.265 3.913 3.960 0.363 0.000 0.267 58 G HA3 -0.265 3.913 3.960 0.363 0.000 0.267 58 G C -0.016 174.904 174.900 0.034 0.000 1.024 58 G CA 0.731 45.876 45.100 0.075 0.000 0.784 58 G HN 1.393 nan 8.290 nan 0.000 0.507 59 E N -1.026 119.238 120.200 0.107 0.000 2.283 59 E HA 0.643 5.211 4.350 0.363 0.000 0.278 59 E C 0.798 177.668 176.600 0.449 0.000 1.027 59 E CA -0.544 55.942 56.400 0.143 0.000 0.843 59 E CB 0.769 30.450 29.700 -0.032 0.000 1.062 59 E HN 0.430 nan 8.360 nan 0.000 0.401 60 H N 2.640 121.877 119.070 0.278 0.000 2.176 60 H HA 0.332 5.109 4.556 0.368 0.000 0.228 60 H C -0.531 175.059 175.328 0.435 0.000 0.879 60 H CA -0.019 56.245 56.048 0.361 0.000 1.027 60 H CB 0.508 30.368 29.762 0.164 0.000 1.356 60 H HN 0.393 nan 8.280 nan 0.000 0.425 61 N N 1.231 120.054 118.700 0.204 0.000 2.446 61 N HA 0.111 5.069 4.740 0.363 0.000 0.265 61 N C 0.586 176.098 175.510 0.004 0.000 0.975 61 N CA -0.105 53.008 53.050 0.105 0.000 0.928 61 N CB 1.305 39.869 38.487 0.129 0.000 1.160 61 N HN 0.394 nan 8.380 nan 0.000 0.495 62 L N 2.402 123.558 121.223 -0.112 0.000 2.191 62 L HA -0.057 4.501 4.340 0.363 0.000 0.212 62 L C 0.827 177.644 176.870 -0.088 0.000 1.103 62 L CA 0.890 55.590 54.840 -0.234 0.000 0.769 62 L CB -0.034 41.813 42.059 -0.353 0.000 0.908 62 L HN 0.498 nan 8.230 nan 0.000 0.438 63 N N -0.980 117.700 118.700 -0.033 0.000 2.204 63 N HA 0.134 5.092 4.740 0.363 0.000 0.219 63 N C -0.314 175.204 175.510 0.013 0.000 1.151 63 N CA 0.151 53.197 53.050 -0.007 0.000 0.867 63 N CB 0.967 39.454 38.487 -0.000 0.000 1.043 63 N HN 0.371 nan 8.380 nan 0.000 0.516 64 Q N 0.366 120.180 119.800 0.024 0.000 2.379 64 Q HA 0.224 4.782 4.340 0.363 0.000 0.278 64 Q C -1.223 174.802 176.000 0.041 0.000 1.068 64 Q CA -0.761 55.062 55.803 0.034 0.000 0.816 64 Q CB 2.037 30.802 28.738 0.045 0.000 1.387 64 Q HN -0.072 nan 8.270 nan 0.000 0.413 65 N N 1.463 120.184 118.700 0.035 0.000 2.452 65 N HA -0.007 4.951 4.740 0.363 0.000 0.266 65 N C -0.136 175.387 175.510 0.021 0.000 1.175 65 N CA 0.549 53.620 53.050 0.035 0.000 0.945 65 N CB 0.592 39.095 38.487 0.027 0.000 1.063 65 N HN 0.453 nan 8.380 nan 0.000 0.472 66 D N 2.751 123.157 120.400 0.009 0.000 2.305 66 D HA 0.100 4.958 4.640 0.363 0.000 0.206 66 D C 0.937 177.183 176.300 -0.090 0.000 0.974 66 D CA 0.893 54.875 54.000 -0.030 0.000 0.871 66 D CB 0.110 40.892 40.800 -0.031 0.000 0.947 66 D HN 0.817 nan 8.370 nan 0.000 0.516 67 G N 1.136 109.894 108.800 -0.070 0.000 2.159 67 G HA2 -0.289 3.889 3.960 0.363 0.000 0.256 67 G HA3 -0.289 3.889 3.960 0.363 0.000 0.256 67 G C 0.993 175.810 174.900 -0.138 0.000 0.977 67 G CA 1.146 46.198 45.100 -0.081 0.000 0.652 67 G HN 0.423 nan 8.290 nan 0.000 0.531 68 T N -2.729 111.707 114.554 -0.196 0.000 3.130 68 T HA 0.460 5.028 4.350 0.363 0.000 0.288 68 T C 0.295 174.889 174.700 -0.177 0.000 0.936 68 T CA 0.531 62.474 62.100 -0.262 0.000 0.897 68 T CB 0.861 69.341 68.868 -0.647 0.000 1.178 68 T HN 0.307 nan 8.240 nan 0.000 0.543 69 E N 1.994 122.083 120.200 -0.185 0.000 2.366 69 E HA 0.505 5.073 4.350 0.363 0.000 0.266 69 E C -0.372 176.006 176.600 -0.370 0.000 1.051 69 E CA -0.038 56.163 56.400 -0.333 0.000 0.884 69 E CB 0.644 30.046 29.700 -0.497 0.000 1.006 69 E HN 0.449 nan 8.360 nan 0.000 0.417 70 Q N 1.646 121.181 119.800 -0.441 0.000 2.321 70 Q HA 0.378 4.936 4.340 0.363 0.000 0.270 70 Q C -1.327 174.384 176.000 -0.483 0.000 1.032 70 Q CA -0.646 54.960 55.803 -0.328 0.000 0.784 70 Q CB 1.536 30.191 28.738 -0.138 0.000 1.264 70 Q HN 0.511 nan 8.270 nan 0.000 0.448 71 Y N 0.886 121.121 120.300 -0.109 0.000 2.331 71 Y HA 0.576 5.342 4.550 0.360 0.000 0.338 71 Y C -0.257 175.549 175.900 -0.156 0.000 0.976 71 Y CA -0.897 57.096 58.100 -0.178 0.000 1.137 71 Y CB 1.621 39.936 38.460 -0.243 0.000 1.172 71 Y HN 0.345 nan 8.280 nan 0.000 0.478 72 V N 3.066 122.954 119.914 -0.043 0.000 2.808 72 V HA 0.829 5.167 4.120 0.363 0.000 0.308 72 V C -0.016 176.044 176.094 -0.055 0.000 1.099 72 V CA -0.559 61.715 62.300 -0.045 0.000 0.920 72 V CB 1.759 33.554 31.823 -0.047 0.000 1.014 72 V HN 0.877 nan 8.190 nan 0.000 0.425 73 G N 4.025 112.807 108.800 -0.029 0.000 2.569 73 G HA2 0.468 4.646 3.960 0.363 0.000 0.249 73 G HA3 0.468 4.646 3.960 0.363 0.000 0.249 73 G C -0.523 174.382 174.900 0.009 0.000 1.216 73 G CA -0.332 44.775 45.100 0.010 0.000 0.845 73 G HN 0.953 nan 8.290 nan 0.000 0.568 74 V N 1.278 121.229 119.914 0.062 0.000 2.385 74 V HA 0.162 4.500 4.120 0.363 0.000 0.269 74 V C 1.127 177.237 176.094 0.027 0.000 1.043 74 V CA -0.106 62.217 62.300 0.038 0.000 0.906 74 V CB 1.182 33.068 31.823 0.104 0.000 0.995 74 V HN 0.995 nan 8.190 nan 0.000 0.467 75 Q N 4.680 124.451 119.800 -0.047 0.000 2.373 75 Q HA 0.197 4.755 4.340 0.363 0.000 0.210 75 Q C 0.648 176.626 176.000 -0.037 0.000 0.913 75 Q CA 0.600 56.378 55.803 -0.041 0.000 0.911 75 Q CB 0.624 29.313 28.738 -0.082 0.000 1.040 75 Q HN 0.651 nan 8.270 nan 0.000 0.521 76 K N 0.570 120.926 120.400 -0.074 0.000 2.501 76 K HA 0.469 5.007 4.320 0.363 0.000 0.252 76 K C -1.751 174.847 176.600 -0.004 0.000 0.934 76 K CA -0.533 55.732 56.287 -0.035 0.000 0.797 76 K CB 1.749 34.214 32.500 -0.058 0.000 1.270 76 K HN 0.102 nan 8.250 nan 0.000 0.431 77 I N 3.939 124.540 120.570 0.052 0.000 2.389 77 I HA 0.292 4.680 4.170 0.363 0.000 0.288 77 I C -0.849 175.341 176.117 0.122 0.000 0.999 77 I CA -1.118 60.225 61.300 0.071 0.000 1.129 77 I CB 2.015 40.042 38.000 0.044 0.000 1.288 77 I HN 0.208 nan 8.210 nan 0.000 0.444 78 V N 7.405 127.428 119.914 0.182 0.000 2.304 78 V HA 0.301 4.639 4.120 0.363 0.000 0.278 78 V C 0.163 176.429 176.094 0.288 0.000 1.018 78 V CA -0.653 61.778 62.300 0.218 0.000 0.814 78 V CB 1.480 33.427 31.823 0.207 0.000 1.021 78 V HN 0.392 nan 8.190 nan 0.000 0.440 79 V N 3.864 123.916 119.914 0.229 0.000 2.686 79 V HA 0.245 4.583 4.120 0.363 0.000 0.295 79 V C 0.679 176.925 176.094 0.253 0.000 1.057 79 V CA -0.670 61.745 62.300 0.192 0.000 1.012 79 V CB 1.227 33.129 31.823 0.132 0.000 1.006 79 V HN 0.805 nan 8.190 nan 0.000 0.477 80 H N 7.310 126.374 119.070 -0.010 0.000 3.070 80 H HA 0.027 4.799 4.556 0.361 0.000 0.313 80 H C -1.570 173.773 175.328 0.025 0.000 0.997 80 H CA -1.092 54.818 56.048 -0.231 0.000 1.438 80 H CB 1.544 30.989 29.762 -0.528 0.000 1.455 80 H HN 0.391 nan 8.280 nan 0.000 0.575 81 P HA -0.137 nan 4.420 nan 0.000 0.228 81 P C 0.634 177.979 177.300 0.076 0.000 1.151 81 P CA 0.930 64.026 63.100 -0.006 0.000 0.770 81 P CB 0.043 31.668 31.700 -0.126 0.000 0.786 82 Y N -1.614 118.757 120.300 0.118 0.000 2.457 82 Y HA 0.143 4.910 4.550 0.361 0.000 0.263 82 Y C 1.047 176.881 175.900 -0.109 0.000 1.164 82 Y CA -1.695 56.255 58.100 -0.250 0.000 1.274 82 Y CB -0.517 37.293 38.460 -1.083 0.000 1.097 82 Y HN 0.035 nan 8.280 nan 0.000 0.523 83 W N 2.658 124.032 121.300 0.123 0.000 2.223 83 W HA 0.076 4.965 4.660 0.383 0.000 0.334 83 W C -0.593 175.980 176.519 0.090 0.000 1.334 83 W CA 0.236 57.657 57.345 0.127 0.000 1.246 83 W CB 0.559 30.085 29.460 0.110 0.000 1.184 83 W HN 0.072 nan 8.180 nan 0.000 0.563 84 N N 3.867 122.059 118.700 -0.847 0.000 2.491 84 N HA 0.054 5.012 4.740 0.363 0.000 0.274 84 N C 0.595 175.262 175.510 -1.406 0.000 1.023 84 N CA -0.165 52.368 53.050 -0.862 0.000 0.902 84 N CB 1.667 39.902 38.487 -0.421 0.000 1.267 84 N HN 0.454 nan 8.380 nan 0.000 0.503 85 T N 1.034 114.944 114.554 -1.074 0.000 2.897 85 T HA -0.081 4.487 4.350 0.363 0.000 0.271 85 T C 0.183 174.662 174.700 -0.369 0.000 1.084 85 T CA 1.409 63.161 62.100 -0.580 0.000 1.123 85 T CB -0.086 68.753 68.868 -0.049 0.000 0.865 85 T HN 0.517 nan 8.240 nan 0.000 0.496 86 D N 0.654 120.856 120.400 -0.330 0.000 2.388 86 D HA 0.129 4.987 4.640 0.363 0.000 0.221 86 D C -0.083 176.074 176.300 -0.237 0.000 1.133 86 D CA 0.086 53.959 54.000 -0.212 0.000 0.831 86 D CB 0.366 41.082 40.800 -0.139 0.000 0.962 86 D HN 0.330 nan 8.370 nan 0.000 0.502 87 D N 1.134 121.327 120.400 -0.345 0.000 2.656 87 D HA 0.003 4.861 4.640 0.363 0.000 0.303 87 D C 1.049 177.156 176.300 -0.323 0.000 1.199 87 D CA -0.408 53.418 54.000 -0.290 0.000 0.797 87 D CB 0.650 41.306 40.800 -0.241 0.000 1.170 87 D HN -0.229 nan 8.370 nan 0.000 0.509 88 V N 1.791 121.528 119.914 -0.295 0.000 2.490 88 V HA -0.132 4.206 4.120 0.363 0.000 0.250 88 V C 2.065 178.022 176.094 -0.229 0.000 1.061 88 V CA 2.389 64.598 62.300 -0.151 0.000 1.064 88 V CB -0.212 31.487 31.823 -0.207 0.000 0.670 88 V HN 0.483 nan 8.190 nan 0.000 0.461 89 A N -0.488 122.112 122.820 -0.366 0.000 2.172 89 A HA 0.115 4.653 4.320 0.363 0.000 0.216 89 A C 2.278 179.799 177.584 -0.105 0.000 1.154 89 A CA 1.508 53.386 52.037 -0.265 0.000 0.701 89 A CB -0.612 18.247 19.000 -0.235 0.000 0.789 89 A HN 0.798 nan 8.150 nan 0.000 0.465 90 A N -1.310 121.452 122.820 -0.097 0.000 2.066 90 A HA 0.433 4.971 4.320 0.363 0.000 0.218 90 A C 1.632 179.163 177.584 -0.090 0.000 1.157 90 A CA 1.528 53.528 52.037 -0.062 0.000 0.670 90 A CB -0.838 18.140 19.000 -0.035 0.000 0.804 90 A HN 2.048 nan 8.150 nan 0.000 0.453 91 G N -2.521 106.270 108.800 -0.015 0.000 2.548 91 G HA2 -0.033 4.145 3.960 0.363 0.000 0.208 91 G HA3 -0.033 4.145 3.960 0.363 0.000 0.208 91 G C 0.134 175.082 174.900 0.079 0.000 1.308 91 G CA -0.054 44.990 45.100 -0.093 0.000 0.924 91 G HN 1.115 nan 8.290 nan 0.000 0.540 92 Y N -1.538 118.802 120.300 0.067 0.000 4.409 92 Y HA -0.159 4.607 4.550 0.361 0.000 0.228 92 Y C 0.903 176.738 175.900 -0.108 0.000 1.108 92 Y CA 1.035 59.059 58.100 -0.126 0.000 1.955 92 Y CB -1.790 36.640 38.460 -0.051 0.000 1.615 92 Y HN 0.760 nan 8.280 nan 0.000 0.665 93 D N 1.645 122.012 120.400 -0.055 0.000 2.551 93 D HA 0.465 5.323 4.640 0.363 0.000 0.223 93 D C -0.066 175.967 176.300 -0.444 0.000 1.144 93 D CA 0.406 54.180 54.000 -0.376 0.000 1.025 93 D CB -0.342 40.372 40.800 -0.144 0.000 1.085 93 D HN 0.464 nan 8.370 nan 0.000 0.506 94 I N 0.851 121.125 120.570 -0.494 0.000 2.787 94 I HA 0.627 5.015 4.170 0.363 0.000 0.294 94 I C -1.915 174.057 176.117 -0.242 0.000 1.365 94 I CA -0.570 60.492 61.300 -0.398 0.000 1.029 94 I CB 1.721 39.368 38.000 -0.589 0.000 1.313 94 I HN 0.238 nan 8.210 nan 0.000 0.431 95 A N 7.209 130.001 122.820 -0.047 0.000 2.574 95 A HA 0.806 5.344 4.320 0.363 0.000 0.297 95 A C -2.129 175.582 177.584 0.212 0.000 1.062 95 A CA -0.523 51.586 52.037 0.120 0.000 0.686 95 A CB 1.792 20.756 19.000 -0.059 0.000 1.285 95 A HN 0.603 nan 8.150 nan 0.000 0.403 96 L N 1.764 123.161 121.223 0.290 0.000 2.341 96 L HA 0.573 5.131 4.340 0.363 0.000 0.278 96 L C -0.983 176.087 176.870 0.332 0.000 1.005 96 L CA -0.497 54.510 54.840 0.278 0.000 0.818 96 L CB 1.658 43.797 42.059 0.133 0.000 1.259 96 L HN 0.597 nan 8.230 nan 0.000 0.418 97 L N 3.692 125.083 121.223 0.280 0.000 2.305 97 L HA 0.554 5.112 4.340 0.363 0.000 0.284 97 L C -0.086 176.716 176.870 -0.113 0.000 1.013 97 L CA -0.527 54.360 54.840 0.079 0.000 0.819 97 L CB 1.685 43.738 42.059 -0.011 0.000 1.227 97 L HN 0.590 nan 8.230 nan 0.000 0.417 98 R N 3.706 123.905 120.500 -0.501 0.000 2.254 98 R HA 0.558 5.116 4.340 0.363 0.000 0.318 98 R C -0.770 175.226 176.300 -0.506 0.000 1.031 98 R CA -0.518 54.947 56.100 -1.058 0.000 0.905 98 R CB 0.777 30.274 30.300 -1.340 0.000 1.050 98 R HN 0.598 nan 8.270 nan 0.000 0.456 99 L N 3.625 124.589 121.223 -0.433 0.000 2.418 99 L HA 0.296 4.854 4.340 0.363 0.000 0.265 99 L C 1.389 178.145 176.870 -0.191 0.000 1.143 99 L CA -0.361 54.345 54.840 -0.223 0.000 0.809 99 L CB 1.277 43.244 42.059 -0.154 0.000 1.124 99 L HN 0.830 nan 8.230 nan 0.000 0.456 100 A N 1.567 124.320 122.820 -0.111 0.000 2.066 100 A HA 0.004 4.542 4.320 0.363 0.000 0.218 100 A C 0.715 178.256 177.584 -0.073 0.000 1.157 100 A CA 0.986 52.974 52.037 -0.082 0.000 0.670 100 A CB -0.063 18.913 19.000 -0.040 0.000 0.804 100 A HN 0.785 nan 8.150 nan 0.000 0.453 101 Q N -1.222 118.535 119.800 -0.072 0.000 2.423 101 Q HA 0.539 5.097 4.340 0.363 0.000 0.278 101 Q C -0.872 175.091 176.000 -0.061 0.000 1.097 101 Q CA -0.324 55.447 55.803 -0.054 0.000 0.809 101 Q CB 2.077 30.796 28.738 -0.032 0.000 1.391 101 Q HN 0.146 nan 8.270 nan 0.000 0.428 102 S N 0.888 116.562 115.700 -0.043 0.000 2.474 102 S HA 0.341 5.029 4.470 0.363 0.000 0.276 102 S C -0.015 174.576 174.600 -0.016 0.000 1.227 102 S CA -0.685 57.498 58.200 -0.029 0.000 1.050 102 S CB 0.172 63.364 63.200 -0.012 0.000 0.939 102 S HN 0.441 nan 8.310 nan 0.000 0.490 103 V N 2.749 122.656 119.914 -0.011 0.000 3.133 103 V HA 0.516 4.854 4.120 0.363 0.000 0.305 103 V C 0.386 176.484 176.094 0.007 0.000 1.084 103 V CA -0.543 61.753 62.300 -0.006 0.000 1.089 103 V CB 0.581 32.400 31.823 -0.006 0.000 1.073 103 V HN 0.668 nan 8.190 nan 0.000 0.477 104 T N 4.560 119.119 114.554 0.008 0.000 2.806 104 T HA 0.577 5.145 4.350 0.363 0.000 0.290 104 T C -0.084 174.632 174.700 0.026 0.000 0.966 104 T CA -0.273 61.836 62.100 0.016 0.000 1.060 104 T CB 0.759 69.636 68.868 0.015 0.000 0.927 104 T HN 0.597 nan 8.240 nan 0.000 0.485 105 L N 4.321 125.560 121.223 0.026 0.000 2.375 105 L HA 0.572 5.130 4.340 0.363 0.000 0.271 105 L C 0.435 177.320 176.870 0.024 0.000 1.107 105 L CA -0.646 54.212 54.840 0.029 0.000 0.806 105 L CB 0.606 42.679 42.059 0.024 0.000 1.146 105 L HN 0.826 nan 8.230 nan 0.000 0.447 106 N N -1.483 117.230 118.700 0.022 0.000 3.449 106 N HA 0.071 5.029 4.740 0.363 0.000 0.312 106 N C 0.175 175.639 175.510 -0.076 0.000 1.557 106 N CA -0.214 52.835 53.050 -0.002 0.000 0.864 106 N CB 0.322 38.843 38.487 0.057 0.000 1.799 106 N HN 0.323 nan 8.380 nan 0.000 0.554 107 S N -2.026 113.543 115.700 -0.218 0.000 2.469 107 S HA -0.103 4.585 4.470 0.363 0.000 0.238 107 S C 0.514 174.824 174.600 -0.483 0.000 0.998 107 S CA 0.819 58.773 58.200 -0.411 0.000 0.957 107 S CB -0.781 62.039 63.200 -0.633 0.000 0.764 107 S HN 0.546 nan 8.310 nan 0.000 0.514 108 Y N 0.689 120.983 120.300 -0.010 0.000 2.458 108 Y HA 0.505 5.270 4.550 0.358 0.000 0.254 108 Y C 0.281 176.197 175.900 0.028 0.000 1.120 108 Y CA -0.562 57.542 58.100 0.006 0.000 1.282 108 Y CB 0.675 39.139 38.460 0.005 0.000 1.109 108 Y HN 0.108 nan 8.280 nan 0.000 0.526 109 V N 1.884 121.873 119.914 0.127 0.000 2.462 109 V HA 0.420 4.758 4.120 0.363 0.000 0.288 109 V C -0.771 175.361 176.094 0.063 0.000 1.020 109 V CA -0.769 61.591 62.300 0.100 0.000 0.857 109 V CB 1.391 33.265 31.823 0.084 0.000 1.013 109 V HN -0.025 nan 8.190 nan 0.000 0.431 110 Q N 3.248 123.090 119.800 0.070 0.000 2.456 110 Q HA 0.601 5.159 4.340 0.363 0.000 0.284 110 Q C -1.020 175.028 176.000 0.080 0.000 1.061 110 Q CA -0.781 55.057 55.803 0.058 0.000 0.799 110 Q CB 3.344 32.106 28.738 0.040 0.000 1.445 110 Q HN 0.599 nan 8.270 nan 0.000 0.411 111 L N 0.894 122.161 121.223 0.073 0.000 2.416 111 L HA 0.365 4.923 4.340 0.363 0.000 0.272 111 L C 1.044 177.973 176.870 0.099 0.000 1.161 111 L CA -0.310 54.580 54.840 0.083 0.000 0.845 111 L CB 0.285 42.385 42.059 0.069 0.000 1.119 111 L HN 0.663 nan 8.230 nan 0.000 0.464 112 G N 2.496 111.363 108.800 0.113 0.000 2.442 112 G HA2 0.385 4.563 3.960 0.363 0.000 0.249 112 G HA3 0.385 4.563 3.960 0.363 0.000 0.249 112 G C -0.326 174.635 174.900 0.101 0.000 1.263 112 G CA -0.406 44.774 45.100 0.133 0.000 0.846 112 G HN 0.336 nan 8.290 nan 0.000 0.555 113 V N 3.237 123.221 119.914 0.116 0.000 2.465 113 V HA 0.315 4.653 4.120 0.363 0.000 0.279 113 V C 0.500 176.629 176.094 0.058 0.000 1.045 113 V CA -0.353 61.997 62.300 0.083 0.000 0.938 113 V CB 1.136 33.015 31.823 0.093 0.000 0.986 113 V HN 0.487 nan 8.190 nan 0.000 0.467 114 L N 6.757 127.989 121.223 0.014 0.000 2.344 114 L HA 0.559 5.117 4.340 0.363 0.000 0.272 114 L C -2.069 174.748 176.870 -0.087 0.000 1.035 114 L CA -1.837 52.979 54.840 -0.040 0.000 0.807 114 L CB 1.843 43.888 42.059 -0.023 0.000 1.237 114 L HN 0.440 nan 8.230 nan 0.000 0.442 115 P HA 0.200 nan 4.420 nan 0.000 0.274 115 P C -0.909 176.330 177.300 -0.102 0.000 1.256 115 P CA -0.600 62.358 63.100 -0.237 0.000 0.795 115 P CB 0.505 31.869 31.700 -0.561 0.000 1.038 116 R N 0.204 120.674 120.500 -0.051 0.000 2.643 116 R HA 0.402 4.960 4.340 0.363 0.000 0.270 116 R C 0.428 176.713 176.300 -0.024 0.000 1.061 116 R CA -0.161 55.925 56.100 -0.024 0.000 1.107 116 R CB -0.307 29.991 30.300 -0.004 0.000 0.999 116 R HN 0.538 nan 8.270 nan 0.000 0.460 117 A N 1.854 124.666 122.820 -0.015 0.000 2.587 117 A HA 0.330 4.868 4.320 0.363 0.000 0.235 117 A C 1.491 179.067 177.584 -0.014 0.000 1.044 117 A CA 0.821 52.850 52.037 -0.012 0.000 0.754 117 A CB -0.716 18.281 19.000 -0.005 0.000 0.968 117 A HN 0.942 nan 8.150 nan 0.000 0.509 118 G N 1.914 110.701 108.800 -0.022 0.000 2.234 118 G HA2 -0.243 3.935 3.960 0.363 0.000 0.260 118 G HA3 -0.243 3.935 3.960 0.363 0.000 0.260 118 G C 0.555 175.451 174.900 -0.007 0.000 0.987 118 G CA 0.625 45.711 45.100 -0.023 0.000 0.625 118 G HN 1.331 nan 8.290 nan 0.000 0.532 119 T N 2.589 117.148 114.554 0.009 0.000 2.867 119 T HA 0.453 5.021 4.350 0.363 0.000 0.297 119 T C 0.408 175.146 174.700 0.064 0.000 0.989 119 T CA 0.465 62.590 62.100 0.043 0.000 1.159 119 T CB 0.955 69.869 68.868 0.076 0.000 0.928 119 T HN 0.275 nan 8.240 nan 0.000 0.538 120 I N 4.159 124.759 120.570 0.048 0.000 2.436 120 I HA 0.345 4.733 4.170 0.363 0.000 0.289 120 I C 0.151 176.282 176.117 0.023 0.000 1.010 120 I CA -0.817 60.505 61.300 0.036 0.000 1.098 120 I CB 1.537 39.542 38.000 0.008 0.000 1.266 120 I HN 0.495 nan 8.210 nan 0.000 0.434 121 L N 4.552 125.774 121.223 -0.001 0.000 2.371 121 L HA 0.456 5.014 4.340 0.363 0.000 0.272 121 L C 1.018 177.863 176.870 -0.042 0.000 1.124 121 L CA -0.421 54.386 54.840 -0.055 0.000 0.816 121 L CB 0.924 42.900 42.059 -0.139 0.000 1.129 121 L HN 0.711 nan 8.230 nan 0.000 0.448 122 A N 2.628 125.422 122.820 -0.043 0.000 2.520 122 A HA -0.016 4.522 4.320 0.363 0.000 0.235 122 A C 0.284 177.842 177.584 -0.043 0.000 1.065 122 A CA -0.209 51.808 52.037 -0.034 0.000 0.764 122 A CB -0.189 18.793 19.000 -0.030 0.000 1.002 122 A HN 0.820 nan 8.150 nan 0.000 0.502 123 N N 0.863 119.543 118.700 -0.034 0.000 2.293 123 N HA -0.086 4.872 4.740 0.363 0.000 0.253 123 N C 0.574 176.058 175.510 -0.044 0.000 1.248 123 N CA 1.628 54.653 53.050 -0.042 0.000 0.845 123 N CB -0.110 38.353 38.487 -0.039 0.000 1.073 123 N HN 0.803 nan 8.380 nan 0.000 0.464 124 N N 0.366 119.033 118.700 -0.055 0.000 2.747 124 N HA -0.218 4.740 4.740 0.363 0.000 0.249 124 N C -1.334 174.139 175.510 -0.063 0.000 1.107 124 N CA 0.960 53.977 53.050 -0.054 0.000 0.707 124 N CB -1.243 37.230 38.487 -0.023 0.000 1.054 124 N HN 0.445 nan 8.380 nan 0.000 0.555 125 S N 1.000 116.646 115.700 -0.089 0.000 2.564 125 S HA 0.284 4.972 4.470 0.363 0.000 0.278 125 S C -2.245 172.279 174.600 -0.126 0.000 1.333 125 S CA -0.615 57.526 58.200 -0.098 0.000 1.048 125 S CB 0.902 64.022 63.200 -0.133 0.000 0.900 125 S HN 0.202 nan 8.310 nan 0.000 0.505 126 P HA 0.343 nan 4.420 nan 0.000 0.276 126 P C -1.018 176.246 177.300 -0.060 0.000 1.243 126 P CA -0.249 62.832 63.100 -0.032 0.000 0.768 126 P CB 0.030 31.847 31.700 0.195 0.000 0.856 127 c N 3.532 121.972 118.600 -0.267 0.000 3.173 127 c HA 0.540 5.328 4.570 0.363 0.000 0.310 127 c C -0.879 173.056 174.090 -0.259 0.000 1.306 127 c CA -0.497 55.764 56.329 -0.115 0.000 1.426 127 c CB 1.361 43.737 42.510 -0.223 0.000 1.800 127 c HN 0.495 nan 8.230 nan 0.000 0.470 128 Y N 0.955 121.261 120.300 0.010 0.000 2.409 128 Y HA 0.641 5.407 4.550 0.359 0.000 0.343 128 Y C 0.174 175.969 175.900 -0.174 0.000 0.973 128 Y CA -0.513 57.545 58.100 -0.071 0.000 1.064 128 Y CB 1.288 39.675 38.460 -0.123 0.000 1.207 128 Y HN 0.651 nan 8.280 nan 0.000 0.452 129 I N 3.677 124.252 120.570 0.008 0.000 2.440 129 I HA 0.444 4.832 4.170 0.363 0.000 0.294 129 I C -0.347 175.714 176.117 -0.093 0.000 0.995 129 I CA -0.068 61.221 61.300 -0.019 0.000 1.306 129 I CB 0.826 38.896 38.000 0.117 0.000 1.407 129 I HN 0.781 nan 8.210 nan 0.000 0.501 130 T N 2.902 117.354 114.554 -0.171 0.000 2.907 130 T HA 0.937 5.505 4.350 0.363 0.000 0.292 130 T C -0.314 174.272 174.700 -0.191 0.000 1.043 130 T CA -0.516 61.422 62.100 -0.270 0.000 1.003 130 T CB 1.893 70.461 68.868 -0.499 0.000 1.084 130 T HN 1.041 nan 8.240 nan 0.000 0.483 131 G N -0.167 108.457 108.800 -0.293 0.000 2.313 131 G HA2 0.359 4.537 3.960 0.363 0.000 0.296 131 G HA3 0.359 4.537 3.960 0.363 0.000 0.296 131 G C -1.220 173.478 174.900 -0.338 0.000 1.356 131 G CA -0.861 44.091 45.100 -0.247 0.000 0.833 131 G HN 0.672 nan 8.290 nan 0.000 0.552 132 W N 1.082 122.347 121.300 -0.059 0.000 3.102 132 W HA 0.383 5.133 4.660 0.150 0.000 0.401 132 W C 1.141 177.599 176.519 -0.102 0.000 1.070 132 W CA -0.123 57.112 57.345 -0.183 0.000 1.921 132 W CB 0.813 29.972 29.460 -0.502 0.000 1.118 132 W HN 0.818 nan 8.180 nan 0.000 0.647 133 G N 1.039 109.958 108.800 0.200 0.000 2.683 133 G HA2 0.286 4.464 3.960 0.363 0.000 0.260 133 G HA3 0.286 4.464 3.960 0.363 0.000 0.260 133 G C 0.120 175.099 174.900 0.132 0.000 1.238 133 G CA -0.672 44.546 45.100 0.197 0.000 0.934 133 G HN -0.050 nan 8.290 nan 0.000 0.534 134 L N -0.137 121.162 121.223 0.126 0.000 2.543 134 L HA 0.028 4.586 4.340 0.363 0.000 0.285 134 L C 1.974 178.889 176.870 0.076 0.000 1.236 134 L CA 0.486 55.384 54.840 0.097 0.000 0.871 134 L CB 0.479 42.593 42.059 0.091 0.000 1.121 134 L HN 0.784 nan 8.230 nan 0.000 0.501 135 T N -0.617 113.976 114.554 0.065 0.000 3.107 135 T HA 0.194 4.762 4.350 0.363 0.000 0.249 135 T C 0.703 175.432 174.700 0.049 0.000 1.096 135 T CA -0.070 62.061 62.100 0.053 0.000 1.012 135 T CB 0.176 69.073 68.868 0.048 0.000 0.977 135 T HN 0.572 nan 8.240 nan 0.000 0.527 136 R N 0.352 120.882 120.500 0.050 0.000 2.707 136 R HA 0.413 4.971 4.340 0.363 0.000 0.272 136 R C -1.058 175.271 176.300 0.048 0.000 1.011 136 R CA -0.745 55.382 56.100 0.045 0.000 0.893 136 R CB 1.354 31.677 30.300 0.039 0.000 1.233 136 R HN 0.041 nan 8.270 nan 0.000 0.464 137 T N 3.214 117.794 114.554 0.043 0.000 2.905 137 T HA -0.050 4.518 4.350 0.363 0.000 0.299 137 T C 0.579 175.305 174.700 0.043 0.000 1.024 137 T CA 0.586 62.712 62.100 0.044 0.000 1.151 137 T CB -0.152 68.737 68.868 0.035 0.000 0.987 137 T HN 0.592 nan 8.240 nan 0.000 0.535 138 N N 0.988 119.718 118.700 0.049 0.000 2.708 138 N HA -0.149 4.809 4.740 0.363 0.000 0.249 138 N C 0.621 176.160 175.510 0.047 0.000 1.097 138 N CA 1.096 54.175 53.050 0.048 0.000 0.710 138 N CB -1.223 37.287 38.487 0.038 0.000 1.032 138 N HN 0.833 nan 8.380 nan 0.000 0.551 139 G N -0.339 108.493 108.800 0.053 0.000 2.882 139 G HA2 0.519 4.697 3.960 0.363 0.000 0.164 139 G HA3 0.519 4.697 3.960 0.363 0.000 0.164 139 G C 0.047 174.983 174.900 0.060 0.000 1.429 139 G CA 0.059 45.190 45.100 0.052 0.000 1.059 139 G HN 0.335 nan 8.290 nan 0.000 0.581 140 Q N -1.151 118.686 119.800 0.062 0.000 2.484 140 Q HA 0.583 5.141 4.340 0.363 0.000 0.285 140 Q C -0.937 175.111 176.000 0.079 0.000 1.097 140 Q CA -0.896 54.948 55.803 0.069 0.000 0.802 140 Q CB 1.733 30.505 28.738 0.057 0.000 1.444 140 Q HN 0.366 nan 8.270 nan 0.000 0.429 141 L N 1.332 122.610 121.223 0.091 0.000 2.483 141 L HA 0.289 4.847 4.340 0.363 0.000 0.275 141 L C 0.447 177.369 176.870 0.087 0.000 1.220 141 L CA -0.171 54.730 54.840 0.101 0.000 0.833 141 L CB 0.330 42.450 42.059 0.101 0.000 1.102 141 L HN 0.846 nan 8.230 nan 0.000 0.490 142 A N 2.345 125.226 122.820 0.103 0.000 2.425 142 A HA 0.173 4.711 4.320 0.363 0.000 0.249 142 A C 0.786 178.458 177.584 0.147 0.000 1.084 142 A CA -0.219 51.879 52.037 0.102 0.000 0.781 142 A CB 0.567 19.609 19.000 0.071 0.000 1.019 142 A HN 0.912 nan 8.150 nan 0.000 0.490 143 Q N 0.249 120.114 119.800 0.108 0.000 2.096 143 Q HA -0.010 4.548 4.340 0.363 0.000 0.197 143 Q C 0.669 176.776 176.000 0.178 0.000 0.964 143 Q CA 1.450 57.315 55.803 0.103 0.000 0.838 143 Q CB -0.102 28.672 28.738 0.059 0.000 0.906 143 Q HN 0.926 nan 8.270 nan 0.000 0.444 144 T N -1.379 113.237 114.554 0.103 0.000 2.895 144 T HA 0.446 5.014 4.350 0.363 0.000 0.283 144 T C -0.256 174.299 174.700 -0.241 0.000 1.014 144 T CA -0.977 61.080 62.100 -0.071 0.000 1.037 144 T CB 1.478 70.270 68.868 -0.127 0.000 1.006 144 T HN 0.020 nan 8.240 nan 0.000 0.468 145 L N 2.902 123.772 121.223 -0.589 0.000 2.559 145 L HA 0.187 4.745 4.340 0.363 0.000 0.274 145 L C 0.100 176.719 176.870 -0.420 0.000 1.205 145 L CA 0.775 55.050 54.840 -0.943 0.000 0.907 145 L CB -0.068 41.494 42.059 -0.828 0.000 1.153 145 L HN 0.633 nan 8.230 nan 0.000 0.490 146 Q N 4.928 124.500 119.800 -0.380 0.000 2.257 146 Q HA 0.420 4.977 4.340 0.363 0.000 0.262 146 Q C -0.984 174.938 176.000 -0.130 0.000 0.997 146 Q CA -0.531 55.178 55.803 -0.157 0.000 0.873 146 Q CB 1.949 30.630 28.738 -0.095 0.000 1.312 146 Q HN 0.754 nan 8.270 nan 0.000 0.450 147 Q N -0.661 119.132 119.800 -0.012 0.000 2.397 147 Q HA 0.868 5.426 4.340 0.363 0.000 0.275 147 Q C -1.696 174.409 176.000 0.175 0.000 1.090 147 Q CA -1.100 54.727 55.803 0.041 0.000 0.809 147 Q CB 2.258 31.046 28.738 0.083 0.000 1.362 147 Q HN 0.535 nan 8.270 nan 0.000 0.431 148 A N 1.950 124.907 122.820 0.229 0.000 2.449 148 A HA 0.482 5.019 4.320 0.363 0.000 0.302 148 A C -2.063 175.637 177.584 0.193 0.000 1.048 148 A CA -0.676 51.502 52.037 0.235 0.000 0.708 148 A CB 1.304 20.377 19.000 0.122 0.000 1.274 148 A HN 0.731 nan 8.150 nan 0.000 0.410 149 Y N 2.700 122.962 120.300 -0.063 0.000 2.480 149 Y HA 0.537 5.305 4.550 0.362 0.000 0.341 149 Y C -0.664 175.113 175.900 -0.205 0.000 1.031 149 Y CA -0.200 57.633 58.100 -0.444 0.000 1.295 149 Y CB 0.345 38.578 38.460 -0.379 0.000 1.162 149 Y HN 0.474 nan 8.280 nan 0.000 0.523 150 L N 10.330 131.173 121.223 -0.633 0.000 2.490 150 L HA 0.329 4.886 4.340 0.363 0.000 0.256 150 L C -2.453 174.122 176.870 -0.491 0.000 1.089 150 L CA -2.039 52.565 54.840 -0.393 0.000 0.916 150 L CB 1.540 43.510 42.059 -0.148 0.000 1.188 150 L HN 0.536 nan 8.230 nan 0.000 0.476 151 P HA 0.050 nan 4.420 nan 0.000 0.269 151 P C 0.120 177.296 177.300 -0.208 0.000 1.209 151 P CA -0.009 62.855 63.100 -0.393 0.000 0.776 151 P CB 0.612 32.147 31.700 -0.275 0.000 0.876 152 T N -0.781 113.668 114.554 -0.176 0.000 2.900 152 T HA 0.245 4.813 4.350 0.363 0.000 0.307 152 T C 0.157 174.817 174.700 -0.066 0.000 1.065 152 T CA -0.482 61.551 62.100 -0.112 0.000 1.105 152 T CB 0.081 68.880 68.868 -0.115 0.000 0.979 152 T HN 0.157 nan 8.240 nan 0.000 0.544 153 V N 3.973 123.867 119.914 -0.034 0.000 2.378 153 V HA 0.324 4.662 4.120 0.363 0.000 0.288 153 V C 0.134 176.198 176.094 -0.050 0.000 1.016 153 V CA -1.066 61.206 62.300 -0.046 0.000 0.840 153 V CB 0.946 32.758 31.823 -0.017 0.000 0.994 153 V HN 1.140 nan 8.190 nan 0.000 0.431 154 D N 2.952 123.314 120.400 -0.064 0.000 2.371 154 D HA -0.040 4.818 4.640 0.363 0.000 0.242 154 D C 1.078 177.374 176.300 -0.005 0.000 1.218 154 D CA -0.294 53.697 54.000 -0.016 0.000 0.945 154 D CB 0.646 41.438 40.800 -0.013 0.000 1.137 154 D HN 0.452 nan 8.370 nan 0.000 0.464 155 Y N 0.764 121.033 120.300 -0.051 0.000 2.207 155 Y HA -0.200 4.567 4.550 0.362 0.000 0.287 155 Y C 2.370 178.242 175.900 -0.046 0.000 1.156 155 Y CA 2.564 60.641 58.100 -0.038 0.000 1.182 155 Y CB -0.595 37.849 38.460 -0.027 0.000 0.979 155 Y HN 0.484 nan 8.280 nan 0.000 0.521 156 A N 0.196 122.943 122.820 -0.122 0.000 1.902 156 A HA -0.161 4.377 4.320 0.363 0.000 0.217 156 A C 2.270 179.696 177.584 -0.263 0.000 1.181 156 A CA 2.062 53.979 52.037 -0.200 0.000 0.623 156 A CB -1.017 17.946 19.000 -0.061 0.000 0.818 156 A HN 0.571 nan 8.150 nan 0.000 0.443 157 I N -0.029 120.378 120.570 -0.271 0.000 2.277 157 I HA -0.240 4.148 4.170 0.363 0.000 0.243 157 I C 2.707 178.485 176.117 -0.565 0.000 1.094 157 I CA 1.267 62.309 61.300 -0.430 0.000 1.393 157 I CB -0.352 37.361 38.000 -0.479 0.000 1.078 157 I HN 0.636 nan 8.210 nan 0.000 0.417 158 C N -0.415 118.653 119.300 -0.388 0.000 2.448 158 C HA 0.033 4.711 4.460 0.363 0.000 0.280 158 C C 2.747 177.723 174.990 -0.023 0.000 1.398 158 C CA 0.287 59.208 59.018 -0.162 0.000 1.774 158 C CB -1.600 26.146 27.740 0.010 0.000 1.888 158 C HN 0.555 nan 8.230 nan 0.000 0.519 159 S N 1.500 117.042 115.700 -0.263 0.000 2.575 159 S HA 0.155 4.843 4.470 0.363 0.000 0.215 159 S C 0.681 175.207 174.600 -0.124 0.000 0.966 159 S CA 0.397 58.451 58.200 -0.243 0.000 0.911 159 S CB -0.746 62.023 63.200 -0.718 0.000 0.780 159 S HN 0.881 nan 8.310 nan 0.000 0.514 160 S N 1.800 117.445 115.700 -0.092 0.000 2.614 160 S HA 0.310 4.998 4.470 0.363 0.000 0.265 160 S C 1.418 176.064 174.600 0.077 0.000 1.303 160 S CA -0.023 58.169 58.200 -0.014 0.000 1.000 160 S CB 1.083 64.273 63.200 -0.017 0.000 0.935 160 S HN 0.524 nan 8.310 nan 0.000 0.551 161 S N 1.322 117.056 115.700 0.057 0.000 2.382 161 S HA -0.162 4.526 4.470 0.363 0.000 0.228 161 S C 1.865 176.490 174.600 0.041 0.000 1.027 161 S CA 1.250 59.478 58.200 0.046 0.000 0.991 161 S CB -1.465 61.748 63.200 0.023 0.000 0.823 161 S HN 0.955 nan 8.310 nan 0.000 0.469 162 S N 0.360 116.102 115.700 0.071 0.000 2.402 162 S HA 0.028 4.716 4.470 0.363 0.000 0.229 162 S C 1.127 175.638 174.600 -0.148 0.000 1.021 162 S CA 0.680 58.871 58.200 -0.016 0.000 0.974 162 S CB -0.598 62.625 63.200 0.039 0.000 0.800 162 S HN 0.646 nan 8.310 nan 0.000 0.484 163 Y N -0.622 119.626 120.300 -0.086 0.000 2.984 163 Y HA 0.350 5.117 4.550 0.362 0.000 0.193 163 Y C 1.582 177.373 175.900 -0.181 0.000 0.897 163 Y CA -0.503 57.518 58.100 -0.132 0.000 1.183 163 Y CB -0.618 37.835 38.460 -0.012 0.000 1.064 163 Y HN 0.128 nan 8.280 nan 0.000 0.462 164 W N 0.531 121.943 121.300 0.186 0.000 3.278 164 W HA 0.343 5.222 4.660 0.364 0.000 0.308 164 W C 1.279 177.843 176.519 0.076 0.000 1.253 164 W CA 0.703 58.116 57.345 0.114 0.000 1.759 164 W CB -0.210 29.326 29.460 0.128 0.000 1.093 164 W HN 0.644 nan 8.180 nan 0.000 0.648 165 G N 1.327 110.268 108.800 0.235 0.000 2.614 165 G HA2 -0.452 3.726 3.960 0.363 0.000 0.303 165 G HA3 -0.452 3.726 3.960 0.363 0.000 0.303 165 G C 1.123 176.107 174.900 0.141 0.000 1.270 165 G CA 1.225 46.408 45.100 0.139 0.000 0.988 165 G HN 0.406 nan 8.290 nan 0.000 0.551 166 S N -1.042 114.728 115.700 0.116 0.000 2.607 166 S HA 0.122 4.809 4.470 0.363 0.000 0.224 166 S C 1.954 176.630 174.600 0.127 0.000 0.969 166 S CA 1.715 59.979 58.200 0.107 0.000 0.927 166 S CB -0.009 63.235 63.200 0.074 0.000 0.772 166 S HN 0.840 nan 8.310 nan 0.000 0.533 167 T N 2.506 117.172 114.554 0.186 0.000 2.821 167 T HA 0.019 4.587 4.350 0.363 0.000 0.267 167 T C 0.940 175.733 174.700 0.154 0.000 1.046 167 T CA 1.109 63.318 62.100 0.181 0.000 1.139 167 T CB -0.501 68.579 68.868 0.353 0.000 0.871 167 T HN 0.600 nan 8.240 nan 0.000 0.454 168 V N 0.209 120.229 119.914 0.177 0.000 2.607 168 V HA 0.577 4.915 4.120 0.363 0.000 0.289 168 V C -0.228 175.990 176.094 0.206 0.000 1.053 168 V CA -1.167 61.207 62.300 0.122 0.000 0.996 168 V CB 1.144 33.001 31.823 0.058 0.000 0.995 168 V HN -0.028 nan 8.190 nan 0.000 0.476 169 K N 2.897 123.398 120.400 0.168 0.000 2.295 169 K HA 0.394 4.932 4.320 0.363 0.000 0.239 169 K C 0.340 176.964 176.600 0.040 0.000 0.991 169 K CA -0.860 55.500 56.287 0.122 0.000 0.845 169 K CB 1.497 33.985 32.500 -0.019 0.000 1.197 169 K HN 0.677 nan 8.250 nan 0.000 0.441 170 N N 0.380 118.929 118.700 -0.251 0.000 2.550 170 N HA -0.113 4.845 4.740 0.363 0.000 0.186 170 N C 0.766 176.153 175.510 -0.205 0.000 1.110 170 N CA 0.764 53.544 53.050 -0.450 0.000 0.912 170 N CB 0.147 38.209 38.487 -0.709 0.000 0.968 170 N HN 0.523 nan 8.380 nan 0.000 0.448 171 S N -1.236 114.373 115.700 -0.152 0.000 2.631 171 S HA 0.211 4.899 4.470 0.363 0.000 0.217 171 S C 0.433 175.030 174.600 -0.005 0.000 0.958 171 S CA -0.229 57.904 58.200 -0.113 0.000 0.920 171 S CB -0.265 62.818 63.200 -0.195 0.000 0.776 171 S HN 0.139 nan 8.310 nan 0.000 0.517 172 M N 1.077 120.678 119.600 0.001 0.000 2.662 172 M HA 0.547 5.245 4.480 0.363 0.000 0.310 172 M C -1.296 175.034 176.300 0.051 0.000 1.204 172 M CA -0.830 54.488 55.300 0.030 0.000 0.891 172 M CB 2.464 35.059 32.600 -0.009 0.000 1.732 172 M HN -0.148 nan 8.290 nan 0.000 0.467 173 V N 0.841 120.802 119.914 0.078 0.000 2.459 173 V HA 0.403 4.741 4.120 0.363 0.000 0.295 173 V C -0.691 175.487 176.094 0.141 0.000 1.029 173 V CA -0.770 61.580 62.300 0.082 0.000 0.874 173 V CB 1.633 33.475 31.823 0.032 0.000 0.985 173 V HN 0.952 nan 8.190 nan 0.000 0.438 174 C N 3.993 123.351 119.300 0.096 0.000 2.358 174 C HA 0.931 5.609 4.460 0.363 0.000 0.342 174 C C 0.536 175.607 174.990 0.135 0.000 1.234 174 C CA -0.429 58.664 59.018 0.125 0.000 1.969 174 C CB 0.491 28.291 27.740 0.099 0.000 2.346 174 C HN 1.051 nan 8.230 nan 0.000 0.525 175 A N 2.472 125.428 122.820 0.227 0.000 2.520 175 A HA 0.906 5.444 4.320 0.363 0.000 0.298 175 A C 0.105 177.768 177.584 0.133 0.000 1.051 175 A CA 0.489 52.592 52.037 0.111 0.000 0.690 175 A CB 0.942 19.936 19.000 -0.011 0.000 1.281 175 A HN 2.328 nan 8.150 nan 0.000 0.402 176 G N 0.984 109.811 108.800 0.045 0.000 2.662 176 G HA2 0.420 4.597 3.960 0.363 0.000 0.236 176 G HA3 0.420 4.597 3.960 0.363 0.000 0.236 176 G C 1.407 176.362 174.900 0.092 0.000 1.212 176 G CA 1.417 46.546 45.100 0.049 0.000 0.968 176 G HN 2.846 nan 8.290 nan 0.000 0.576 177 G N -0.290 108.567 108.800 0.095 0.000 2.141 177 G HA2 -0.032 4.146 3.960 0.363 0.000 0.242 177 G HA3 -0.032 4.146 3.960 0.363 0.000 0.242 177 G C 0.789 175.709 174.900 0.033 0.000 0.982 177 G CA 1.458 46.607 45.100 0.083 0.000 0.662 177 G HN 2.218 nan 8.290 nan 0.000 0.527 178 D N -0.196 120.224 120.400 0.033 0.000 2.340 178 D HA 0.354 5.212 4.640 0.363 0.000 0.220 178 D C 1.903 178.206 176.300 0.005 0.000 1.039 178 D CA 0.934 54.947 54.000 0.021 0.000 0.866 178 D CB -0.543 40.278 40.800 0.034 0.000 0.913 178 D HN 1.586 nan 8.370 nan 0.000 0.523 179 G N -0.737 108.062 108.800 -0.001 0.000 2.199 179 G HA2 -0.313 3.865 3.960 0.363 0.000 0.254 179 G HA3 -0.313 3.865 3.960 0.363 0.000 0.254 179 G C 0.924 175.828 174.900 0.008 0.000 0.982 179 G CA 0.387 45.482 45.100 -0.009 0.000 0.632 179 G HN 0.373 nan 8.290 nan 0.000 0.529 180 V N 0.020 119.947 119.914 0.021 0.000 3.090 180 V HA 0.373 4.711 4.120 0.363 0.000 0.237 180 V C 1.344 177.462 176.094 0.039 0.000 1.209 180 V CA 1.216 63.533 62.300 0.029 0.000 1.209 180 V CB 0.270 32.113 31.823 0.034 0.000 0.971 180 V HN 0.322 nan 8.190 nan 0.000 0.477 181 R N 0.086 120.613 120.500 0.045 0.000 2.514 181 R HA 0.749 5.307 4.340 0.363 0.000 0.301 181 R C -0.695 175.636 176.300 0.053 0.000 0.962 181 R CA 0.143 56.275 56.100 0.053 0.000 0.882 181 R CB 1.981 32.318 30.300 0.061 0.000 1.143 181 R HN 0.324 nan 8.270 nan 0.000 0.452 182 S N 0.321 116.056 115.700 0.058 0.000 2.595 182 S HA 0.471 5.159 4.470 0.363 0.000 0.270 182 S C -0.707 173.929 174.600 0.060 0.000 1.145 182 S CA -0.531 57.706 58.200 0.061 0.000 0.825 182 S CB 1.318 64.549 63.200 0.052 0.000 1.107 182 S HN 0.751 nan 8.310 nan 0.000 0.461 183 G N 0.426 109.255 108.800 0.047 0.000 2.634 183 G HA2 0.539 4.717 3.960 0.363 0.000 0.255 183 G HA3 0.539 4.717 3.960 0.363 0.000 0.255 183 G C -0.032 174.886 174.900 0.030 0.000 1.205 183 G CA 0.151 45.266 45.100 0.025 0.000 0.884 183 G HN 1.016 nan 8.290 nan 0.000 0.549 184 c N -1.099 117.531 118.600 0.050 0.000 3.336 184 c HA 0.550 5.338 4.570 0.363 0.000 0.339 184 c C -0.567 173.582 174.090 0.098 0.000 1.468 184 c CA -0.710 55.660 56.329 0.070 0.000 1.287 184 c CB 1.006 43.559 42.510 0.072 0.000 1.682 184 c HN 0.825 nan 8.230 nan 0.000 0.451 185 Q N 0.703 120.570 119.800 0.111 0.000 2.315 185 Q HA 0.422 4.980 4.340 0.363 0.000 0.289 185 Q C 1.039 177.147 176.000 0.180 0.000 1.044 185 Q CA 2.104 57.992 55.803 0.142 0.000 0.920 185 Q CB 0.288 29.105 28.738 0.131 0.000 1.214 185 Q HN 1.517 nan 8.270 nan 0.000 0.392 186 G N 2.197 111.126 108.800 0.214 0.000 2.213 186 G HA2 -0.245 3.933 3.960 0.363 0.000 0.236 186 G HA3 -0.245 3.933 3.960 0.363 0.000 0.236 186 G C 0.481 175.593 174.900 0.353 0.000 0.991 186 G CA 0.199 45.484 45.100 0.308 0.000 0.629 186 G HN 0.644 nan 8.290 nan 0.000 0.517 187 D N 0.962 121.497 120.400 0.225 0.000 2.333 187 D HA 0.187 5.045 4.640 0.363 0.000 0.208 187 D C 1.416 177.793 176.300 0.128 0.000 0.984 187 D CA 0.719 54.827 54.000 0.180 0.000 0.873 187 D CB 0.074 40.938 40.800 0.106 0.000 0.935 187 D HN 0.368 nan 8.370 nan 0.000 0.521 188 S N -0.446 115.323 115.700 0.115 0.000 2.561 188 S HA 0.261 4.949 4.470 0.363 0.000 0.294 188 S C 1.600 176.186 174.600 -0.022 0.000 1.294 188 S CA 0.874 59.114 58.200 0.066 0.000 1.055 188 S CB 0.865 64.144 63.200 0.133 0.000 0.819 188 S HN 0.482 nan 8.310 nan 0.000 0.503 189 G N 2.018 110.779 108.800 -0.065 0.000 2.284 189 G HA2 -0.210 3.968 3.960 0.363 0.000 0.247 189 G HA3 -0.210 3.968 3.960 0.363 0.000 0.247 189 G C 0.456 175.353 174.900 -0.006 0.000 1.012 189 G CA 0.108 45.157 45.100 -0.086 0.000 0.618 189 G HN 1.135 nan 8.290 nan 0.000 0.521 190 G N 0.847 109.673 108.800 0.044 0.000 2.588 190 G HA2 0.648 4.826 3.960 0.363 0.000 0.281 190 G HA3 0.648 4.826 3.960 0.363 0.000 0.281 190 G C -2.111 172.797 174.900 0.014 0.000 1.236 190 G CA -0.314 44.817 45.100 0.052 0.000 0.969 190 G HN 0.383 nan 8.290 nan 0.000 0.504 191 P HA 0.310 nan 4.420 nan 0.000 0.284 191 P C -1.095 175.991 177.300 -0.357 0.000 1.258 191 P CA -0.604 62.325 63.100 -0.286 0.000 0.824 191 P CB 2.019 33.342 31.700 -0.628 0.000 1.038 192 L N 3.733 124.716 121.223 -0.401 0.000 2.276 192 L HA 0.344 4.902 4.340 0.363 0.000 0.286 192 L C -0.177 176.474 176.870 -0.365 0.000 1.024 192 L CA -0.374 54.158 54.840 -0.513 0.000 0.826 192 L CB -0.010 41.475 42.059 -0.957 0.000 1.211 192 L HN 0.341 nan 8.230 nan 0.000 0.422 193 H N 4.522 123.507 119.070 -0.142 0.000 2.594 193 H HA 0.369 5.139 4.556 0.357 0.000 0.304 193 H C -0.796 174.690 175.328 0.263 0.000 1.068 193 H CA -0.576 55.515 56.048 0.072 0.000 1.308 193 H CB 0.992 30.715 29.762 -0.065 0.000 1.409 193 H HN 0.564 nan 8.280 nan 0.000 0.460 194 c N 4.113 122.947 118.600 0.390 0.000 2.455 194 c HA 0.213 5.001 4.570 0.363 0.000 0.320 194 c C 0.330 174.490 174.090 0.117 0.000 1.226 194 c CA -0.932 55.491 56.329 0.157 0.000 1.569 194 c CB 1.307 43.651 42.510 -0.277 0.000 2.200 194 c HN 0.645 nan 8.230 nan 0.000 0.491 195 L N 4.238 125.415 121.223 -0.076 0.000 2.315 195 L HA 0.652 5.210 4.340 0.363 0.000 0.283 195 L C -0.552 176.208 176.870 -0.183 0.000 1.089 195 L CA 0.603 55.207 54.840 -0.393 0.000 0.833 195 L CB 0.456 42.178 42.059 -0.560 0.000 1.170 195 L HN 0.554 nan 8.230 nan 0.000 0.442 196 V N 5.516 125.362 119.914 -0.113 0.000 2.569 196 V HA 0.388 4.726 4.120 0.363 0.000 0.301 196 V C -0.053 176.025 176.094 -0.027 0.000 1.044 196 V CA -0.987 61.288 62.300 -0.042 0.000 0.874 196 V CB 1.536 33.385 31.823 0.043 0.000 1.002 196 V HN 0.804 nan 8.190 nan 0.000 0.424 197 N N 3.854 122.536 118.700 -0.029 0.000 2.716 197 N HA -0.235 4.723 4.740 0.363 0.000 0.250 197 N C 1.245 176.737 175.510 -0.030 0.000 1.033 197 N CA 1.553 54.590 53.050 -0.021 0.000 0.727 197 N CB -0.838 37.648 38.487 -0.002 0.000 0.950 197 N HN 1.613 nan 8.380 nan 0.000 0.541 198 G N -0.872 107.892 108.800 -0.060 0.000 2.179 198 G HA2 -0.354 3.824 3.960 0.363 0.000 0.260 198 G HA3 -0.354 3.824 3.960 0.363 0.000 0.260 198 G C -0.180 174.673 174.900 -0.078 0.000 0.977 198 G CA 0.795 45.854 45.100 -0.069 0.000 0.641 198 G HN 0.693 nan 8.290 nan 0.000 0.533 199 Q N -0.477 119.283 119.800 -0.067 0.000 2.353 199 Q HA 0.625 5.183 4.340 0.363 0.000 0.268 199 Q C -0.920 175.078 176.000 -0.003 0.000 1.045 199 Q CA -1.051 54.749 55.803 -0.005 0.000 0.811 199 Q CB 1.198 29.962 28.738 0.044 0.000 1.305 199 Q HN 0.220 nan 8.270 nan 0.000 0.447 200 Y N 0.994 121.380 120.300 0.143 0.000 2.359 200 Y HA 0.486 5.258 4.550 0.369 0.000 0.330 200 Y C 0.308 176.347 175.900 0.231 0.000 1.143 200 Y CA 0.301 58.537 58.100 0.227 0.000 1.318 200 Y CB 1.525 40.175 38.460 0.318 0.000 1.234 200 Y HN 0.665 nan 8.280 nan 0.000 0.522 201 A N 2.113 125.190 122.820 0.428 0.000 2.469 201 A HA 0.730 5.268 4.320 0.363 0.000 0.299 201 A C -1.473 176.315 177.584 0.340 0.000 1.098 201 A CA -0.820 51.410 52.037 0.321 0.000 0.737 201 A CB 1.064 20.186 19.000 0.202 0.000 1.312 201 A HN 0.449 nan 8.150 nan 0.000 0.414 202 V N 3.110 123.117 119.914 0.155 0.000 2.339 202 V HA 0.156 4.494 4.120 0.363 0.000 0.261 202 V C 0.845 176.929 176.094 -0.017 0.000 1.058 202 V CA 0.028 62.353 62.300 0.042 0.000 0.897 202 V CB -0.429 31.383 31.823 -0.019 0.000 1.052 202 V HN 0.998 nan 8.190 nan 0.000 0.480 203 H N 3.122 122.153 119.070 -0.066 0.000 2.544 203 H HA 0.222 4.994 4.556 0.361 0.000 0.269 203 H C 1.120 176.394 175.328 -0.090 0.000 0.970 203 H CA 0.712 56.721 56.048 -0.064 0.000 1.219 203 H CB 1.213 30.926 29.762 -0.081 0.000 1.421 203 H HN 0.680 nan 8.280 nan 0.000 0.555 204 G N 0.433 109.199 108.800 -0.057 0.000 2.612 204 G HA2 0.448 4.626 3.960 0.363 0.000 0.298 204 G HA3 0.448 4.626 3.960 0.363 0.000 0.298 204 G C -1.324 173.602 174.900 0.043 0.000 1.336 204 G CA -0.355 44.717 45.100 -0.047 0.000 0.953 204 G HN -0.019 nan 8.290 nan 0.000 0.482 205 V N 1.326 121.328 119.914 0.146 0.000 2.378 205 V HA 0.338 4.676 4.120 0.363 0.000 0.288 205 V C 0.456 176.660 176.094 0.183 0.000 1.016 205 V CA -0.671 61.697 62.300 0.113 0.000 0.840 205 V CB 1.327 33.146 31.823 -0.007 0.000 0.994 205 V HN 0.811 nan 8.190 nan 0.000 0.431 206 T N 3.529 118.200 114.554 0.195 0.000 2.871 206 T HA 0.066 4.634 4.350 0.363 0.000 0.296 206 T C 1.028 175.667 174.700 -0.102 0.000 0.998 206 T CA 0.877 62.913 62.100 -0.106 0.000 1.162 206 T CB 0.985 69.817 68.868 -0.061 0.000 0.947 206 T HN 0.840 nan 8.240 nan 0.000 0.536 207 S N 2.408 117.985 115.700 -0.204 0.000 2.891 207 S HA 0.466 5.154 4.470 0.363 0.000 0.247 207 S C -0.186 174.501 174.600 0.144 0.000 1.063 207 S CA -0.366 57.876 58.200 0.070 0.000 0.857 207 S CB 0.220 63.482 63.200 0.103 0.000 0.800 207 S HN 0.687 nan 8.310 nan 0.000 0.540 208 F N 0.837 120.642 119.950 -0.241 0.000 2.713 208 F HA 0.772 5.515 4.527 0.359 0.000 0.311 208 F C -0.923 174.777 175.800 -0.166 0.000 1.141 208 F CA -1.122 56.760 58.000 -0.197 0.000 0.939 208 F CB 1.219 40.092 39.000 -0.211 0.000 1.325 208 F HN 0.082 nan 8.300 nan 0.000 0.453 209 V N -1.544 118.496 119.914 0.211 0.000 3.164 209 V HA 0.776 5.114 4.120 0.363 0.000 0.313 209 V C -0.044 176.389 176.094 0.566 0.000 1.188 209 V CA -0.717 61.763 62.300 0.300 0.000 1.058 209 V CB 0.939 32.857 31.823 0.159 0.000 1.110 209 V HN 1.195 nan 8.190 nan 0.000 0.453 210 S N -0.466 115.536 115.700 0.503 0.000 2.568 210 S HA 0.230 4.918 4.470 0.363 0.000 0.282 210 S C 1.118 175.838 174.600 0.199 0.000 1.338 210 S CA 0.145 58.545 58.200 0.334 0.000 1.045 210 S CB 0.404 63.605 63.200 0.002 0.000 0.873 210 S HN 0.758 nan 8.310 nan 0.000 0.516 211 R N 2.770 123.362 120.500 0.154 0.000 2.193 211 R HA 0.032 4.590 4.340 0.363 0.000 0.229 211 R C 1.847 178.174 176.300 0.046 0.000 1.110 211 R CA 1.056 57.207 56.100 0.085 0.000 0.988 211 R CB -0.287 30.049 30.300 0.059 0.000 0.871 211 R HN 0.649 nan 8.270 nan 0.000 0.458 212 L N -0.518 120.718 121.223 0.021 0.000 2.201 212 L HA -0.013 4.545 4.340 0.363 0.000 0.212 212 L C 1.056 177.932 176.870 0.009 0.000 1.105 212 L CA 0.890 55.728 54.840 -0.004 0.000 0.775 212 L CB -0.278 41.754 42.059 -0.044 0.000 0.913 212 L HN 0.403 nan 8.230 nan 0.000 0.440 213 G N -3.226 105.592 108.800 0.031 0.000 2.352 213 G HA2 0.005 4.183 3.960 0.363 0.000 0.302 213 G HA3 0.005 4.183 3.960 0.363 0.000 0.302 213 G C -0.210 174.721 174.900 0.052 0.000 1.370 213 G CA -0.384 44.737 45.100 0.036 0.000 0.918 213 G HN -0.148 nan 8.290 nan 0.000 0.610 214 c N 0.153 118.784 118.600 0.052 0.000 2.587 214 c HA 0.151 4.939 4.570 0.363 0.000 0.282 214 c C 1.410 175.529 174.090 0.048 0.000 1.277 214 c CA 0.952 57.317 56.329 0.059 0.000 1.702 214 c CB -0.888 41.655 42.510 0.056 0.000 2.113 214 c HN 0.793 nan 8.230 nan 0.000 0.490 215 N N 1.474 120.194 118.700 0.033 0.000 2.602 215 N HA 0.292 5.250 4.740 0.363 0.000 0.238 215 N C -1.270 174.239 175.510 -0.001 0.000 1.084 215 N CA 0.335 53.398 53.050 0.023 0.000 0.952 215 N CB 0.653 39.155 38.487 0.025 0.000 1.244 215 N HN 0.240 nan 8.380 nan 0.000 0.512 216 V N 1.754 121.657 119.914 -0.018 0.000 2.487 216 V HA 0.249 4.587 4.120 0.363 0.000 0.298 216 V C 0.344 176.379 176.094 -0.097 0.000 1.028 216 V CA -0.741 61.520 62.300 -0.064 0.000 0.860 216 V CB 1.778 33.546 31.823 -0.091 0.000 0.991 216 V HN 0.563 nan 8.190 nan 0.000 0.427 217 T N 5.527 120.017 114.554 -0.108 0.000 2.934 217 T HA 0.149 4.717 4.350 0.363 0.000 0.306 217 T C 1.012 175.560 174.700 -0.253 0.000 1.042 217 T CA 0.268 62.285 62.100 -0.138 0.000 1.145 217 T CB -0.070 68.724 68.868 -0.123 0.000 0.982 217 T HN 0.758 nan 8.240 nan 0.000 0.544 218 R N 0.365 120.677 120.500 -0.313 0.000 3.953 218 R HA -0.138 4.420 4.340 0.363 0.000 0.340 218 R C -0.406 175.594 176.300 -0.501 0.000 1.195 218 R CA 0.795 56.504 56.100 -0.652 0.000 0.929 218 R CB -0.794 28.927 30.300 -0.965 0.000 1.402 218 R HN 0.440 nan 8.270 nan 0.000 0.540 219 K N 0.544 120.763 120.400 -0.303 0.000 2.682 219 K HA 0.263 4.801 4.320 0.363 0.000 0.189 219 K C -2.395 174.288 176.600 0.139 0.000 1.062 219 K CA -1.640 54.426 56.287 -0.369 0.000 0.997 219 K CB 1.534 33.705 32.500 -0.549 0.000 1.405 219 K HN 0.049 nan 8.250 nan 0.000 0.588 220 P HA -0.017 nan 4.420 nan 0.000 0.269 220 P C -0.102 177.398 177.300 0.332 0.000 1.217 220 P CA 0.002 63.294 63.100 0.319 0.000 0.783 220 P CB 0.423 32.313 31.700 0.316 0.000 0.898 221 T N 0.839 115.471 114.554 0.129 0.000 2.930 221 T HA 0.204 4.772 4.350 0.363 0.000 0.306 221 T C 0.270 174.744 174.700 -0.376 0.000 1.045 221 T CA -0.004 62.008 62.100 -0.147 0.000 1.134 221 T CB 0.047 68.797 68.868 -0.196 0.000 0.961 221 T HN 0.104 nan 8.240 nan 0.000 0.545 222 V N 4.067 123.481 119.914 -0.832 0.000 2.513 222 V HA 0.622 4.960 4.120 0.363 0.000 0.299 222 V C -0.712 174.830 176.094 -0.919 0.000 1.035 222 V CA -0.801 60.945 62.300 -0.923 0.000 0.889 222 V CB 1.143 31.913 31.823 -1.756 0.000 0.988 222 V HN 0.730 nan 8.190 nan 0.000 0.440 223 F N 0.458 120.225 119.950 -0.306 0.000 2.563 223 F HA 0.519 5.256 4.527 0.350 0.000 0.316 223 F C 0.702 176.432 175.800 -0.116 0.000 1.076 223 F CA -0.761 57.139 58.000 -0.167 0.000 0.921 223 F CB 1.858 40.789 39.000 -0.114 0.000 1.209 223 F HN 0.325 nan 8.300 nan 0.000 0.462 224 T N 1.804 116.410 114.554 0.087 0.000 2.916 224 T HA 0.119 4.687 4.350 0.363 0.000 0.303 224 T C 0.216 174.979 174.700 0.106 0.000 1.025 224 T CA -0.312 61.813 62.100 0.043 0.000 1.142 224 T CB 0.246 69.051 68.868 -0.106 0.000 0.947 224 T HN 0.477 nan 8.240 nan 0.000 0.544 225 R N 3.552 124.142 120.500 0.150 0.000 2.248 225 R HA 0.219 4.777 4.340 0.363 0.000 0.337 225 R C 0.981 177.407 176.300 0.210 0.000 1.085 225 R CA -0.297 55.887 56.100 0.140 0.000 0.934 225 R CB -0.067 30.286 30.300 0.089 0.000 1.034 225 R HN 0.521 nan 8.270 nan 0.000 0.465 226 V N 3.042 123.035 119.914 0.132 0.000 2.392 226 V HA -0.285 4.053 4.120 0.363 0.000 0.249 226 V C 2.109 178.286 176.094 0.139 0.000 1.059 226 V CA 2.352 64.737 62.300 0.141 0.000 1.051 226 V CB -0.414 31.426 31.823 0.028 0.000 0.658 226 V HN 0.933 nan 8.190 nan 0.000 0.455 227 S N 0.565 116.290 115.700 0.041 0.000 2.555 227 S HA 0.067 4.755 4.470 0.363 0.000 0.230 227 S C 1.788 176.387 174.600 -0.001 0.000 0.978 227 S CA 0.850 59.052 58.200 0.002 0.000 0.934 227 S CB -0.216 62.966 63.200 -0.031 0.000 0.766 227 S HN 0.563 nan 8.310 nan 0.000 0.533 228 A N -0.057 122.755 122.820 -0.014 0.000 2.169 228 A HA 0.313 4.851 4.320 0.363 0.000 0.212 228 A C 1.003 178.339 177.584 -0.414 0.000 1.153 228 A CA 0.297 52.187 52.037 -0.245 0.000 0.756 228 A CB -0.469 18.277 19.000 -0.423 0.000 0.813 228 A HN 0.655 nan 8.150 nan 0.000 0.471 229 Y N -1.238 119.113 120.300 0.085 0.000 2.641 229 Y HA 0.260 5.033 4.550 0.372 0.000 0.248 229 Y C 1.495 177.529 175.900 0.223 0.000 1.170 229 Y CA -0.853 57.367 58.100 0.201 0.000 1.201 229 Y CB 0.389 38.982 38.460 0.222 0.000 1.232 229 Y HN 0.125 nan 8.280 nan 0.000 0.537 230 I N -0.589 120.099 120.570 0.197 0.000 2.208 230 I HA -0.272 4.116 4.170 0.363 0.000 0.245 230 I C 2.044 178.223 176.117 0.102 0.000 1.097 230 I CA 1.413 62.785 61.300 0.121 0.000 1.363 230 I CB -1.145 36.884 38.000 0.048 0.000 1.051 230 I HN 0.134 nan 8.210 nan 0.000 0.413 231 S N -0.224 115.542 115.700 0.110 0.000 2.383 231 S HA -0.217 4.471 4.470 0.363 0.000 0.227 231 S C 1.673 176.339 174.600 0.109 0.000 1.026 231 S CA 1.103 59.350 58.200 0.079 0.000 0.981 231 S CB -0.490 62.755 63.200 0.075 0.000 0.818 231 S HN 0.591 nan 8.310 nan 0.000 0.472 232 W N 2.418 123.759 121.300 0.067 0.000 2.335 232 W HA -0.138 4.734 4.660 0.354 0.000 0.311 232 W C 1.685 178.210 176.519 0.009 0.000 1.213 232 W CA 1.229 58.625 57.345 0.085 0.000 1.274 232 W CB -0.563 29.066 29.460 0.280 0.000 1.148 232 W HN 0.194 nan 8.180 nan 0.000 0.498 233 I N 0.916 121.470 120.570 -0.027 0.000 2.142 233 I HA -0.396 3.992 4.170 0.363 0.000 0.240 233 I C 2.214 178.076 176.117 -0.425 0.000 1.078 233 I CA 1.731 62.831 61.300 -0.332 0.000 1.343 233 I CB -0.859 37.119 38.000 -0.037 0.000 1.046 233 I HN 0.036 nan 8.210 nan 0.000 0.405 234 N N 1.066 119.623 118.700 -0.239 0.000 2.104 234 N HA -0.170 4.788 4.740 0.363 0.000 0.190 234 N C 1.573 176.916 175.510 -0.278 0.000 1.024 234 N CA 1.253 54.164 53.050 -0.233 0.000 0.853 234 N CB -0.655 37.759 38.487 -0.122 0.000 1.008 234 N HN 0.339 nan 8.380 nan 0.000 0.424 235 N N 0.472 119.009 118.700 -0.272 0.000 2.120 235 N HA -0.082 4.876 4.740 0.363 0.000 0.188 235 N C 1.828 177.117 175.510 -0.368 0.000 1.024 235 N CA 0.577 53.471 53.050 -0.259 0.000 0.852 235 N CB -0.513 37.853 38.487 -0.201 0.000 1.003 235 N HN 0.057 nan 8.380 nan 0.000 0.424 236 V N 1.373 120.920 119.914 -0.611 0.000 2.358 236 V HA -0.118 4.220 4.120 0.363 0.000 0.246 236 V C 2.211 177.939 176.094 -0.610 0.000 1.047 236 V CA 1.070 62.982 62.300 -0.646 0.000 1.035 236 V CB -0.319 30.909 31.823 -0.992 0.000 0.658 236 V HN 0.204 nan 8.190 nan 0.000 0.452 237 I N 0.485 120.595 120.570 -0.768 0.000 2.252 237 I HA -0.191 4.197 4.170 0.363 0.000 0.245 237 I C 2.630 178.567 176.117 -0.301 0.000 1.102 237 I CA 1.397 62.212 61.300 -0.809 0.000 1.385 237 I CB -0.549 36.930 38.000 -0.868 0.000 1.064 237 I HN 0.265 nan 8.210 nan 0.000 0.414 238 A N 0.378 123.052 122.820 -0.245 0.000 1.972 238 A HA -0.215 4.323 4.320 0.363 0.000 0.219 238 A C 2.431 179.968 177.584 -0.078 0.000 1.169 238 A CA 2.174 54.137 52.037 -0.124 0.000 0.635 238 A CB -0.642 18.287 19.000 -0.119 0.000 0.810 238 A HN 0.526 nan 8.150 nan 0.000 0.446 239 S N -1.086 114.554 115.700 -0.100 0.000 2.503 239 S HA 0.109 4.797 4.470 0.363 0.000 0.217 239 S C 0.677 175.288 174.600 0.019 0.000 0.999 239 S CA -0.224 57.949 58.200 -0.046 0.000 0.914 239 S CB -0.175 62.983 63.200 -0.069 0.000 0.782 239 S HN 0.566 nan 8.310 nan 0.000 0.520 240 N N 0.000 118.745 118.700 0.076 0.000 1.763 240 N HA 0.000 4.958 4.740 0.363 0.000 0.220 240 N CA 0.000 53.182 53.050 0.220 0.000 0.885 240 N CB 0.000 38.738 38.487 0.419 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667