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 2ixc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKARELDVPG AWEITPTIHV DSRGLFFEWL TDHGFRAFAG HSLDVRQVNC DATA SEQUENCE SVSSAGVLRG LHFAQLPPSQ AKYVTCVSGS VFDVVVDIRE GSPTFGRWDS DATA SEQUENCE VLLDDQDRRT IYVSEGLAHG FLALQDNSTV MYLCSAEYNP QREHTICATD DATA SEQUENCE PTLAVDWPLV DGAAPSLSDR DAAAPSFEDV RASGLLPRWE QTQRFIGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 K N 2.895 123.301 120.400 0.009 0.000 2.443 2 K HA 0.884 5.300 4.320 0.161 0.000 0.252 2 K C -1.580 174.986 176.600 -0.057 0.000 0.933 2 K CA -0.417 55.865 56.287 -0.008 0.000 0.792 2 K CB 2.255 34.755 32.500 -0.000 0.000 1.185 2 K HN 0.692 nan 8.250 nan 0.000 0.425 3 A N 4.056 126.826 122.820 -0.084 0.000 2.318 3 A HA 0.518 4.935 4.320 0.161 0.000 0.324 3 A C -0.984 176.619 177.584 0.032 0.000 1.170 3 A CA -0.747 51.192 52.037 -0.163 0.000 0.810 3 A CB 0.850 19.538 19.000 -0.520 0.000 1.198 3 A HN 0.809 nan 8.150 nan 0.000 0.484 4 R N 2.647 123.193 120.500 0.076 0.000 2.409 4 R HA 0.316 4.752 4.340 0.161 0.000 0.313 4 R C -0.639 175.711 176.300 0.084 0.000 0.953 4 R CA -0.317 55.834 56.100 0.086 0.000 0.849 4 R CB 0.958 31.267 30.300 0.014 0.000 1.171 4 R HN 0.887 nan 8.270 nan 0.000 0.458 5 E N 4.421 124.629 120.200 0.015 0.000 2.384 5 E HA 0.068 4.515 4.350 0.161 0.000 0.266 5 E C -0.204 176.238 176.600 -0.263 0.000 1.012 5 E CA -0.252 55.906 56.400 -0.404 0.000 0.901 5 E CB 0.747 30.155 29.700 -0.488 0.000 0.967 5 E HN 0.479 nan 8.360 nan 0.000 0.435 6 L N 3.232 124.273 121.223 -0.304 0.000 2.479 6 L HA 0.037 4.474 4.340 0.161 0.000 0.248 6 L C 1.086 177.840 176.870 -0.194 0.000 1.205 6 L CA -0.570 54.151 54.840 -0.198 0.000 0.817 6 L CB 0.290 42.254 42.059 -0.159 0.000 1.162 6 L HN 0.620 nan 8.230 nan 0.000 0.486 7 D N -0.277 120.022 120.400 -0.168 0.000 2.350 7 D HA -0.025 4.712 4.640 0.161 0.000 0.216 7 D C 0.185 176.391 176.300 -0.156 0.000 0.968 7 D CA 0.736 54.637 54.000 -0.165 0.000 0.894 7 D CB 0.075 40.761 40.800 -0.189 0.000 0.909 7 D HN 0.019 nan 8.370 nan 0.000 0.520 8 V N 2.767 122.591 119.914 -0.149 0.000 2.334 8 V HA 0.192 4.409 4.120 0.161 0.000 0.267 8 V C -2.130 173.882 176.094 -0.138 0.000 1.040 8 V CA -1.738 60.495 62.300 -0.111 0.000 0.866 8 V CB 1.469 33.251 31.823 -0.070 0.000 1.019 8 V HN -0.119 nan 8.190 nan 0.000 0.468 9 P HA 0.231 nan 4.420 nan 0.000 0.266 9 P C 0.934 178.166 177.300 -0.114 0.000 1.195 9 P CA 1.048 64.081 63.100 -0.112 0.000 0.768 9 P CB 0.678 32.433 31.700 0.092 0.000 0.838 10 G N 0.912 109.468 108.800 -0.407 0.000 2.157 10 G HA2 -0.015 4.041 3.960 0.161 0.000 0.239 10 G HA3 -0.015 4.041 3.960 0.161 0.000 0.239 10 G C 0.123 174.917 174.900 -0.177 0.000 0.982 10 G CA -0.040 44.931 45.100 -0.216 0.000 0.650 10 G HN 0.867 nan 8.290 nan 0.000 0.527 11 A N -0.249 122.315 122.820 -0.426 0.000 2.371 11 A HA 0.763 5.180 4.320 0.161 0.000 0.311 11 A C -0.653 176.791 177.584 -0.233 0.000 1.068 11 A CA -0.613 51.366 52.037 -0.096 0.000 0.744 11 A CB 1.443 20.414 19.000 -0.048 0.000 1.239 11 A HN 0.650 nan 8.150 nan 0.000 0.435 12 W N 1.096 122.448 121.300 0.088 0.000 2.915 12 W HA 0.370 5.126 4.660 0.160 0.000 0.337 12 W C -0.271 176.194 176.519 -0.090 0.000 1.102 12 W CA -0.385 56.939 57.345 -0.034 0.000 1.224 12 W CB 1.842 31.191 29.460 -0.185 0.000 1.416 12 W HN 0.879 nan 8.180 nan 0.000 0.503 13 E N 2.629 122.880 120.200 0.085 0.000 2.167 13 E HA 0.384 4.831 4.350 0.161 0.000 0.284 13 E C -1.211 175.363 176.600 -0.043 0.000 1.016 13 E CA -0.395 56.010 56.400 0.008 0.000 0.817 13 E CB 0.873 30.562 29.700 -0.018 0.000 1.080 13 E HN 0.294 nan 8.360 nan 0.000 0.397 14 I N 3.607 124.128 120.570 -0.082 0.000 2.404 14 I HA 0.178 4.445 4.170 0.161 0.000 0.293 14 I C -0.145 175.945 176.117 -0.044 0.000 0.992 14 I CA -0.236 60.997 61.300 -0.111 0.000 1.149 14 I CB 2.156 40.069 38.000 -0.144 0.000 1.315 14 I HN 0.383 nan 8.210 nan 0.000 0.446 15 T N 7.621 122.154 114.554 -0.036 0.000 2.771 15 T HA 0.479 4.926 4.350 0.161 0.000 0.281 15 T C -2.497 172.194 174.700 -0.016 0.000 0.982 15 T CA -1.240 60.837 62.100 -0.037 0.000 0.978 15 T CB 1.408 70.251 68.868 -0.041 0.000 0.930 15 T HN 0.313 nan 8.240 nan 0.000 0.447 16 P HA 0.302 nan 4.420 nan 0.000 0.278 16 P C -0.690 176.592 177.300 -0.030 0.000 1.258 16 P CA -0.522 62.576 63.100 -0.003 0.000 0.811 16 P CB 0.523 32.131 31.700 -0.153 0.000 1.063 17 T N 2.120 116.690 114.554 0.027 0.000 2.727 17 T HA 0.414 4.861 4.350 0.161 0.000 0.298 17 T C 0.412 175.037 174.700 -0.125 0.000 0.942 17 T CA -0.103 61.958 62.100 -0.065 0.000 0.997 17 T CB -0.498 68.351 68.868 -0.032 0.000 0.917 17 T HN 0.194 nan 8.240 nan 0.000 0.487 18 I N 4.208 124.674 120.570 -0.174 0.000 2.336 18 I HA 0.233 4.499 4.170 0.161 0.000 0.292 18 I C 0.362 176.394 176.117 -0.141 0.000 0.991 18 I CA -0.804 60.443 61.300 -0.088 0.000 1.227 18 I CB 0.776 38.712 38.000 -0.106 0.000 1.366 18 I HN 0.505 nan 8.210 nan 0.000 0.466 19 H N 6.309 125.508 119.070 0.216 0.000 2.690 19 H HA 0.312 4.963 4.556 0.157 0.000 0.289 19 H C -0.543 174.883 175.328 0.164 0.000 1.089 19 H CA -0.427 55.732 56.048 0.185 0.000 1.299 19 H CB 1.214 31.111 29.762 0.226 0.000 1.405 19 H HN 0.228 nan 8.280 nan 0.000 0.463 20 V N 4.993 125.015 119.914 0.181 0.000 2.509 20 V HA 0.134 4.351 4.120 0.161 0.000 0.284 20 V C 0.330 176.497 176.094 0.121 0.000 1.047 20 V CA -0.334 62.047 62.300 0.134 0.000 0.952 20 V CB 1.429 33.298 31.823 0.078 0.000 0.988 20 V HN 0.836 nan 8.190 nan 0.000 0.469 21 D N 2.011 122.475 120.400 0.107 0.000 2.812 21 D HA 0.228 4.965 4.640 0.161 0.000 0.318 21 D C 1.064 177.401 176.300 0.062 0.000 1.234 21 D CA 0.108 54.155 54.000 0.078 0.000 0.989 21 D CB 0.810 41.655 40.800 0.075 0.000 1.442 21 D HN 0.376 nan 8.370 nan 0.000 0.537 22 S N -0.584 115.144 115.700 0.047 0.000 2.419 22 S HA -0.217 4.350 4.470 0.161 0.000 0.235 22 S C 1.520 176.145 174.600 0.041 0.000 1.019 22 S CA 0.965 59.188 58.200 0.038 0.000 0.982 22 S CB -0.513 62.705 63.200 0.029 0.000 0.789 22 S HN 0.506 nan 8.310 nan 0.000 0.490 23 R N 1.117 121.647 120.500 0.050 0.000 2.200 23 R HA 0.385 4.822 4.340 0.161 0.000 0.208 23 R C 1.580 177.917 176.300 0.062 0.000 1.033 23 R CA 0.562 56.693 56.100 0.053 0.000 1.000 23 R CB -0.044 30.290 30.300 0.057 0.000 0.906 23 R HN 0.586 nan 8.270 nan 0.000 0.462 24 G N 0.448 109.293 108.800 0.074 0.000 2.174 24 G HA2 0.030 4.087 3.960 0.161 0.000 0.070 24 G HA3 0.030 4.087 3.960 0.161 0.000 0.070 24 G C -1.694 173.274 174.900 0.113 0.000 1.120 24 G CA -0.329 44.820 45.100 0.082 0.000 1.194 24 G HN 0.143 nan 8.290 nan 0.000 0.435 25 L N -2.628 118.685 121.223 0.150 0.000 2.600 25 L HA 0.986 5.422 4.340 0.161 0.000 0.257 25 L C -1.144 175.910 176.870 0.308 0.000 1.048 25 L CA -1.146 53.825 54.840 0.218 0.000 0.869 25 L CB 1.910 44.080 42.059 0.184 0.000 1.482 25 L HN 1.101 nan 8.230 nan 0.000 0.408 26 F N 1.748 121.839 119.950 0.234 0.000 2.581 26 F HA 0.851 5.492 4.527 0.190 0.000 0.311 26 F C -1.620 174.429 175.800 0.415 0.000 1.113 26 F CA -0.669 57.468 58.000 0.229 0.000 0.935 26 F CB 2.027 41.116 39.000 0.148 0.000 1.232 26 F HN 0.684 nan 8.300 nan 0.000 0.445 27 F N 1.599 121.335 119.950 -0.357 0.000 2.619 27 F HA 0.575 5.207 4.527 0.176 0.000 0.308 27 F C -1.480 174.192 175.800 -0.212 0.000 1.097 27 F CA -1.232 56.741 58.000 -0.045 0.000 0.953 27 F CB 1.232 40.248 39.000 0.027 0.000 1.287 27 F HN 0.416 nan 8.300 nan 0.000 0.446 28 E N 2.567 122.917 120.200 0.249 0.000 2.070 28 E HA 0.005 4.451 4.350 0.161 0.000 0.282 28 E C -0.417 176.375 176.600 0.320 0.000 1.104 28 E CA -0.317 56.199 56.400 0.194 0.000 0.876 28 E CB 0.765 30.645 29.700 0.300 0.000 1.055 28 E HN 0.828 nan 8.360 nan 0.000 0.401 29 W N 5.435 126.721 121.300 -0.023 0.000 2.413 29 W HA 0.011 4.673 4.660 0.003 0.000 0.315 29 W C -0.050 176.660 176.519 0.318 0.000 1.186 29 W CA 0.720 58.189 57.345 0.207 0.000 1.326 29 W CB 0.122 29.616 29.460 0.056 0.000 1.153 29 W HN 0.422 nan 8.180 nan 0.000 0.489 30 L N 1.600 122.811 121.223 -0.021 0.000 2.365 30 L HA 0.529 4.966 4.340 0.161 0.000 0.273 30 L C -0.310 176.460 176.870 -0.167 0.000 1.000 30 L CA -0.372 54.306 54.840 -0.271 0.000 0.819 30 L CB 1.811 43.397 42.059 -0.788 0.000 1.284 30 L HN -0.027 nan 8.230 nan 0.000 0.418 31 T N -1.024 113.421 114.554 -0.181 0.000 2.908 31 T HA 0.289 4.735 4.350 0.161 0.000 0.290 31 T C 0.376 174.928 174.700 -0.247 0.000 1.034 31 T CA -0.522 61.450 62.100 -0.213 0.000 1.010 31 T CB 1.686 70.336 68.868 -0.364 0.000 1.068 31 T HN 0.671 nan 8.240 nan 0.000 0.481 32 D N 0.386 120.691 120.400 -0.158 0.000 2.104 32 D HA -0.244 4.493 4.640 0.161 0.000 0.194 32 D C 1.945 178.196 176.300 -0.082 0.000 0.994 32 D CA 2.190 56.118 54.000 -0.120 0.000 0.830 32 D CB -0.196 40.568 40.800 -0.061 0.000 0.959 32 D HN 0.824 nan 8.370 nan 0.000 0.452 33 H N -1.184 117.866 119.070 -0.034 0.000 2.353 33 H HA 0.010 4.665 4.556 0.165 0.000 0.300 33 H C 2.098 177.409 175.328 -0.027 0.000 1.090 33 H CA 1.553 57.583 56.048 -0.029 0.000 1.327 33 H CB -0.934 28.821 29.762 -0.011 0.000 1.383 33 H HN 0.249 nan 8.280 nan 0.000 0.508 34 G N 0.410 108.920 108.800 -0.483 0.000 2.402 34 G HA2 -0.244 3.813 3.960 0.161 0.000 0.216 34 G HA3 -0.244 3.813 3.960 0.161 0.000 0.216 34 G C 1.665 176.513 174.900 -0.086 0.000 1.162 34 G CA 0.540 45.514 45.100 -0.210 0.000 0.777 34 G HN 0.435 nan 8.290 nan 0.000 0.539 35 F N 1.597 121.354 119.950 -0.321 0.000 2.075 35 F HA 0.010 4.637 4.527 0.166 0.000 0.297 35 F C 2.955 178.231 175.800 -0.873 0.000 1.113 35 F CA 1.590 59.223 58.000 -0.611 0.000 1.218 35 F CB -0.108 38.501 39.000 -0.653 0.000 0.984 35 F HN -0.030 nan 8.300 nan 0.000 0.472 36 R N 0.286 120.554 120.500 -0.386 0.000 2.103 36 R HA -0.215 4.221 4.340 0.161 0.000 0.242 36 R C 2.421 178.458 176.300 -0.439 0.000 1.142 36 R CA 1.342 57.203 56.100 -0.399 0.000 0.960 36 R CB -1.029 29.175 30.300 -0.160 0.000 0.858 36 R HN 0.422 nan 8.270 nan 0.000 0.439 37 A N 1.295 123.937 122.820 -0.296 0.000 1.948 37 A HA -0.209 4.208 4.320 0.161 0.000 0.220 37 A C 1.968 179.431 177.584 -0.202 0.000 1.177 37 A CA 1.794 53.732 52.037 -0.165 0.000 0.636 37 A CB -0.595 18.385 19.000 -0.033 0.000 0.815 37 A HN 0.538 nan 8.150 nan 0.000 0.449 38 F N -2.132 117.540 119.950 -0.465 0.000 2.437 38 F HA 0.553 5.171 4.527 0.152 0.000 0.288 38 F C 2.050 177.340 175.800 -0.849 0.000 1.085 38 F CA 0.531 58.163 58.000 -0.614 0.000 1.430 38 F CB -0.387 38.144 39.000 -0.782 0.000 1.120 38 F HN 0.116 nan 8.300 nan 0.000 0.556 39 A N 0.498 122.215 122.820 -1.840 0.000 2.081 39 A HA 0.474 4.891 4.320 0.161 0.000 0.214 39 A C 2.122 179.212 177.584 -0.825 0.000 1.158 39 A CA 0.774 51.831 52.037 -1.634 0.000 0.724 39 A CB -1.213 16.222 19.000 -2.608 0.000 0.826 39 A HN 1.111 nan 8.150 nan 0.000 0.463 40 G N -1.038 107.386 108.800 -0.627 0.000 2.179 40 G HA2 -0.244 3.813 3.960 0.161 0.000 0.260 40 G HA3 -0.244 3.813 3.960 0.161 0.000 0.260 40 G C 0.102 174.923 174.900 -0.132 0.000 0.977 40 G CA 1.282 46.224 45.100 -0.264 0.000 0.641 40 G HN 1.781 nan 8.290 nan 0.000 0.533 41 H N -2.207 116.752 119.070 -0.185 0.000 2.981 41 H HA 0.800 5.452 4.556 0.160 0.000 0.327 41 H C -0.274 175.055 175.328 0.003 0.000 1.342 41 H CA -0.314 55.687 56.048 -0.078 0.000 1.123 41 H CB 0.478 30.211 29.762 -0.048 0.000 1.851 41 H HN 0.136 nan 8.280 nan 0.000 0.531 42 S N 0.450 116.231 115.700 0.135 0.000 2.584 42 S HA 0.259 4.825 4.470 0.161 0.000 0.273 42 S C -0.394 174.196 174.600 -0.017 0.000 1.311 42 S CA -0.743 57.469 58.200 0.020 0.000 1.034 42 S CB 0.587 63.763 63.200 -0.040 0.000 0.939 42 S HN 0.577 nan 8.310 nan 0.000 0.513 43 L N 3.029 123.929 121.223 -0.538 0.000 2.313 43 L HA 0.319 4.756 4.340 0.161 0.000 0.282 43 L C -0.268 176.407 176.870 -0.324 0.000 1.092 43 L CA -0.145 54.295 54.840 -0.667 0.000 0.831 43 L CB 0.451 41.627 42.059 -1.472 0.000 1.159 43 L HN 0.496 nan 8.230 nan 0.000 0.442 44 D N 4.431 124.752 120.400 -0.133 0.000 2.483 44 D HA 0.109 4.846 4.640 0.161 0.000 0.220 44 D C -0.611 175.645 176.300 -0.072 0.000 1.173 44 D CA -0.212 53.739 54.000 -0.081 0.000 0.964 44 D CB 0.328 41.116 40.800 -0.021 0.000 1.046 44 D HN 0.297 nan 8.370 nan 0.000 0.517 45 V N 6.042 125.886 119.914 -0.116 0.000 2.403 45 V HA 0.125 4.342 4.120 0.161 0.000 0.265 45 V C 1.658 177.730 176.094 -0.036 0.000 1.034 45 V CA 0.235 62.483 62.300 -0.087 0.000 1.036 45 V CB 0.476 32.221 31.823 -0.129 0.000 1.032 45 V HN 0.473 nan 8.190 nan 0.000 0.478 46 R N 2.987 123.486 120.500 -0.000 0.000 2.307 46 R HA 0.263 4.700 4.340 0.161 0.000 0.200 46 R C 0.514 176.826 176.300 0.021 0.000 0.893 46 R CA 0.051 56.159 56.100 0.014 0.000 1.042 46 R CB 0.876 31.195 30.300 0.032 0.000 1.059 46 R HN 0.757 nan 8.270 nan 0.000 0.530 47 Q N 0.118 119.931 119.800 0.022 0.000 2.472 47 Q HA 0.372 4.808 4.340 0.161 0.000 0.281 47 Q C -2.005 173.989 176.000 -0.011 0.000 0.997 47 Q CA -0.621 55.188 55.803 0.011 0.000 0.828 47 Q CB 2.755 31.513 28.738 0.033 0.000 1.443 47 Q HN -0.090 nan 8.270 nan 0.000 0.390 48 V N 3.017 122.905 119.914 -0.043 0.000 2.569 48 V HA 0.545 4.762 4.120 0.161 0.000 0.301 48 V C -0.965 175.032 176.094 -0.162 0.000 1.044 48 V CA -0.932 61.324 62.300 -0.073 0.000 0.874 48 V CB 1.873 33.700 31.823 0.007 0.000 1.002 48 V HN 0.721 nan 8.190 nan 0.000 0.424 49 N N 1.766 120.233 118.700 -0.388 0.000 2.384 49 N HA 0.673 5.509 4.740 0.161 0.000 0.301 49 N C -1.073 174.262 175.510 -0.291 0.000 1.133 49 N CA -0.324 52.471 53.050 -0.425 0.000 0.853 49 N CB 2.053 40.137 38.487 -0.671 0.000 1.241 49 N HN 0.770 nan 8.380 nan 0.000 0.502 50 C N 1.216 120.452 119.300 -0.108 0.000 2.482 50 C HA 0.779 5.336 4.460 0.161 0.000 0.317 50 C C -0.402 174.629 174.990 0.069 0.000 1.197 50 C CA -0.368 58.651 59.018 0.001 0.000 1.432 50 C CB -0.307 27.428 27.740 -0.008 0.000 2.062 50 C HN 0.808 nan 8.230 nan 0.000 0.471 51 S N 4.322 120.108 115.700 0.142 0.000 2.570 51 S HA 0.894 5.461 4.470 0.161 0.000 0.286 51 S C -1.352 173.324 174.600 0.127 0.000 1.099 51 S CA -0.600 57.699 58.200 0.165 0.000 0.913 51 S CB 1.620 64.997 63.200 0.295 0.000 1.085 51 S HN 0.803 nan 8.310 nan 0.000 0.480 52 V N 1.903 121.880 119.914 0.105 0.000 2.588 52 V HA 0.752 4.968 4.120 0.161 0.000 0.304 52 V C -0.459 175.693 176.094 0.096 0.000 1.042 52 V CA -0.426 61.920 62.300 0.077 0.000 0.877 52 V CB 1.812 33.660 31.823 0.042 0.000 0.996 52 V HN 1.052 nan 8.190 nan 0.000 0.425 53 S N 1.923 117.686 115.700 0.105 0.000 2.570 53 S HA 0.663 5.230 4.470 0.161 0.000 0.286 53 S C -0.182 174.460 174.600 0.070 0.000 1.099 53 S CA -0.729 57.536 58.200 0.107 0.000 0.913 53 S CB 2.104 65.422 63.200 0.196 0.000 1.085 53 S HN 0.936 nan 8.310 nan 0.000 0.480 54 S N 1.289 117.016 115.700 0.045 0.000 2.652 54 S HA 0.746 5.313 4.470 0.161 0.000 0.270 54 S C 0.328 174.945 174.600 0.029 0.000 1.243 54 S CA -0.789 57.428 58.200 0.028 0.000 0.999 54 S CB 0.616 63.824 63.200 0.013 0.000 0.973 54 S HN 1.027 nan 8.310 nan 0.000 0.544 55 A N 0.321 123.153 122.820 0.020 0.000 2.540 55 A HA 0.511 4.928 4.320 0.161 0.000 0.239 55 A C 1.507 179.092 177.584 0.000 0.000 1.061 55 A CA 0.126 52.174 52.037 0.019 0.000 0.758 55 A CB -1.435 17.572 19.000 0.012 0.000 0.991 55 A HN 2.394 nan 8.150 nan 0.000 0.502 56 G N 1.002 109.798 108.800 -0.005 0.000 2.176 56 G HA2 -0.175 3.881 3.960 0.161 0.000 0.253 56 G HA3 -0.175 3.881 3.960 0.161 0.000 0.253 56 G C 0.255 175.108 174.900 -0.079 0.000 0.979 56 G CA 0.090 45.165 45.100 -0.042 0.000 0.641 56 G HN 1.396 nan 8.290 nan 0.000 0.530 57 V N 1.485 121.365 119.914 -0.056 0.000 2.521 57 V HA 0.495 4.711 4.120 0.161 0.000 0.286 57 V C 0.776 176.762 176.094 -0.181 0.000 1.034 57 V CA 0.078 62.321 62.300 -0.096 0.000 1.045 57 V CB 1.598 33.398 31.823 -0.039 0.000 0.974 57 V HN 0.405 nan 8.190 nan 0.000 0.480 58 L N 7.107 128.146 121.223 -0.307 0.000 2.305 58 L HA 0.584 5.020 4.340 0.161 0.000 0.284 58 L C -0.053 176.486 176.870 -0.551 0.000 1.013 58 L CA -0.547 53.983 54.840 -0.517 0.000 0.819 58 L CB 0.984 42.632 42.059 -0.685 0.000 1.227 58 L HN 0.592 nan 8.230 nan 0.000 0.417 59 R N 4.218 124.239 120.500 -0.798 0.000 2.265 59 R HA 0.773 5.210 4.340 0.161 0.000 0.328 59 R C -0.264 175.519 176.300 -0.861 0.000 0.969 59 R CA -0.386 55.264 56.100 -0.750 0.000 0.832 59 R CB 1.665 31.439 30.300 -0.876 0.000 1.139 59 R HN 0.859 nan 8.270 nan 0.000 0.457 60 G N 1.927 110.214 108.800 -0.854 0.000 2.369 60 G HA2 0.011 4.068 3.960 0.161 0.000 0.295 60 G HA3 0.011 4.068 3.960 0.161 0.000 0.295 60 G C -1.529 173.118 174.900 -0.422 0.000 1.298 60 G CA -1.129 43.395 45.100 -0.961 0.000 0.940 60 G HN 0.336 nan 8.290 nan 0.000 0.536 61 L N 0.972 122.099 121.223 -0.161 0.000 2.305 61 L HA 0.535 4.971 4.340 0.161 0.000 0.281 61 L C 0.304 177.244 176.870 0.116 0.000 1.085 61 L CA -0.529 54.256 54.840 -0.092 0.000 0.813 61 L CB 0.947 43.044 42.059 0.064 0.000 1.157 61 L HN 0.602 nan 8.230 nan 0.000 0.436 62 H N 3.208 122.376 119.070 0.163 0.000 2.572 62 H HA 0.626 5.277 4.556 0.157 0.000 0.359 62 H C -0.941 174.590 175.328 0.339 0.000 1.134 62 H CA -0.749 55.417 56.048 0.198 0.000 1.187 62 H CB 2.170 31.999 29.762 0.112 0.000 1.597 62 H HN 0.499 nan 8.280 nan 0.000 0.524 63 F N -0.002 120.115 119.950 0.279 0.000 2.662 63 F HA 0.842 5.464 4.527 0.159 0.000 0.312 63 F C -1.686 174.231 175.800 0.195 0.000 1.113 63 F CA -1.276 56.855 58.000 0.218 0.000 0.951 63 F CB 1.349 40.469 39.000 0.200 0.000 1.344 63 F HN 0.567 nan 8.300 nan 0.000 0.462 64 A N 1.783 124.738 122.820 0.226 0.000 2.330 64 A HA 0.507 4.923 4.320 0.161 0.000 0.313 64 A C -0.895 176.824 177.584 0.224 0.000 1.124 64 A CA -0.796 51.297 52.037 0.092 0.000 0.774 64 A CB 1.099 20.154 19.000 0.091 0.000 1.198 64 A HN 0.861 nan 8.150 nan 0.000 0.465 65 Q N 0.491 120.406 119.800 0.192 0.000 2.283 65 Q HA 0.088 4.525 4.340 0.161 0.000 0.301 65 Q C -0.619 175.429 176.000 0.079 0.000 1.063 65 Q CA 0.391 56.319 55.803 0.209 0.000 0.952 65 Q CB 0.500 29.341 28.738 0.173 0.000 1.166 65 Q HN 0.642 nan 8.270 nan 0.000 0.381 66 L N 6.483 127.727 121.223 0.035 0.000 2.312 66 L HA 0.487 4.924 4.340 0.161 0.000 0.281 66 L C -2.219 174.592 176.870 -0.099 0.000 1.070 66 L CA -1.491 53.273 54.840 -0.127 0.000 0.805 66 L CB 0.962 42.919 42.059 -0.171 0.000 1.174 66 L HN 0.505 nan 8.230 nan 0.000 0.434 67 P HA 0.504 nan 4.420 nan 0.000 0.285 67 P C -2.632 174.610 177.300 -0.097 0.000 1.280 67 P CA -1.548 61.392 63.100 -0.266 0.000 0.862 67 P CB 0.902 32.540 31.700 -0.103 0.000 1.153 68 P HA 0.031 nan 4.420 nan 0.000 0.257 68 P C 0.569 177.747 177.300 -0.203 0.000 1.281 68 P CA 0.250 63.270 63.100 -0.134 0.000 0.826 68 P CB 0.146 31.944 31.700 0.163 0.000 1.237 69 S N -0.114 115.513 115.700 -0.121 0.000 3.118 69 S HA -0.264 4.303 4.470 0.161 0.000 0.631 69 S C -0.205 174.434 174.600 0.066 0.000 2.944 69 S CA 1.084 59.276 58.200 -0.013 0.000 3.398 69 S CB -1.279 61.900 63.200 -0.035 0.000 0.312 69 S HN 0.498 nan 8.310 nan 0.000 1.625 70 Q N 0.215 120.086 119.800 0.117 0.000 2.444 70 Q HA 0.566 5.003 4.340 0.161 0.000 0.239 70 Q C -0.780 175.326 176.000 0.178 0.000 0.853 70 Q CA 0.106 56.005 55.803 0.160 0.000 0.856 70 Q CB 1.245 30.085 28.738 0.171 0.000 1.413 70 Q HN 1.155 nan 8.270 nan 0.000 0.437 71 A N 3.538 126.484 122.820 0.211 0.000 2.386 71 A HA 0.580 4.996 4.320 0.161 0.000 0.248 71 A C -0.719 177.003 177.584 0.230 0.000 1.082 71 A CA 0.009 52.164 52.037 0.196 0.000 0.789 71 A CB 0.549 19.770 19.000 0.369 0.000 1.025 71 A HN 0.665 nan 8.150 nan 0.000 0.490 72 K N 0.455 120.943 120.400 0.146 0.000 2.482 72 K HA 0.346 4.763 4.320 0.161 0.000 0.251 72 K C -2.008 174.813 176.600 0.367 0.000 0.936 72 K CA -0.293 56.143 56.287 0.248 0.000 0.791 72 K CB 2.237 34.760 32.500 0.037 0.000 1.213 72 K HN 0.638 nan 8.250 nan 0.000 0.428 73 Y N 2.824 123.342 120.300 0.363 0.000 2.478 73 Y HA 0.354 4.976 4.550 0.120 0.000 0.329 73 Y C -1.101 175.069 175.900 0.450 0.000 0.967 73 Y CA -0.708 57.628 58.100 0.392 0.000 1.255 73 Y CB 0.903 39.467 38.460 0.173 0.000 1.103 73 Y HN 0.266 nan 8.280 nan 0.000 0.497 74 V N 5.119 125.220 119.914 0.312 0.000 2.555 74 V HA 0.652 4.869 4.120 0.161 0.000 0.302 74 V C -0.157 176.118 176.094 0.303 0.000 1.038 74 V CA -0.564 61.950 62.300 0.357 0.000 0.887 74 V CB 1.779 33.670 31.823 0.114 0.000 0.991 74 V HN 0.747 nan 8.190 nan 0.000 0.434 75 T N 2.843 117.545 114.554 0.246 0.000 2.868 75 T HA 0.391 4.837 4.350 0.161 0.000 0.306 75 T C -1.361 173.266 174.700 -0.122 0.000 1.224 75 T CA -0.339 61.764 62.100 0.004 0.000 1.012 75 T CB 1.574 70.326 68.868 -0.192 0.000 1.221 75 T HN 0.892 nan 8.240 nan 0.000 0.499 76 C N 4.295 123.508 119.300 -0.145 0.000 2.281 76 C HA 0.698 5.254 4.460 0.161 0.000 0.325 76 C C 1.608 176.511 174.990 -0.145 0.000 1.282 76 C CA -0.271 58.655 59.018 -0.153 0.000 1.640 76 C CB -0.842 26.816 27.740 -0.137 0.000 2.288 76 C HN 0.766 nan 8.230 nan 0.000 0.507 77 V N 3.598 123.428 119.914 -0.140 0.000 3.621 77 V HA 0.379 4.595 4.120 0.161 0.000 0.285 77 V C 0.457 176.511 176.094 -0.067 0.000 1.346 77 V CA 0.790 63.022 62.300 -0.112 0.000 1.104 77 V CB -0.869 30.866 31.823 -0.146 0.000 0.913 77 V HN 1.007 nan 8.190 nan 0.000 0.432 78 S N -1.477 114.186 115.700 -0.062 0.000 2.542 78 S HA 0.730 5.297 4.470 0.161 0.000 0.276 78 S C 0.135 174.715 174.600 -0.034 0.000 1.148 78 S CA 0.390 58.567 58.200 -0.038 0.000 0.886 78 S CB 1.267 64.451 63.200 -0.027 0.000 1.109 78 S HN 2.047 nan 8.310 nan 0.000 0.458 79 G N 2.015 110.803 108.800 -0.021 0.000 2.528 79 G HA2 0.191 4.248 3.960 0.161 0.000 0.262 79 G HA3 0.191 4.248 3.960 0.161 0.000 0.262 79 G C -0.045 174.846 174.900 -0.015 0.000 1.200 79 G CA 0.560 45.653 45.100 -0.011 0.000 0.951 79 G HN 2.625 nan 8.290 nan 0.000 0.566 80 S N -1.792 113.907 115.700 -0.002 0.000 2.542 80 S HA 0.772 5.338 4.470 0.161 0.000 0.276 80 S C -0.721 173.902 174.600 0.038 0.000 1.148 80 S CA 0.439 58.645 58.200 0.009 0.000 0.886 80 S CB 1.551 64.769 63.200 0.030 0.000 1.109 80 S HN 2.437 nan 8.310 nan 0.000 0.458 81 V N -0.334 119.604 119.914 0.039 0.000 2.925 81 V HA 0.867 5.084 4.120 0.161 0.000 0.311 81 V C -1.062 175.156 176.094 0.207 0.000 1.104 81 V CA -1.131 61.242 62.300 0.121 0.000 0.954 81 V CB 1.611 33.424 31.823 -0.017 0.000 1.022 81 V HN 1.058 nan 8.190 nan 0.000 0.427 82 F N 3.888 123.938 119.950 0.168 0.000 2.390 82 F HA 0.533 5.157 4.527 0.163 0.000 0.361 82 F C 0.139 176.100 175.800 0.269 0.000 1.124 82 F CA -0.121 57.991 58.000 0.186 0.000 1.149 82 F CB 0.462 39.586 39.000 0.206 0.000 1.160 82 F HN 0.856 nan 8.300 nan 0.000 0.501 83 D N 5.597 125.913 120.400 -0.140 0.000 2.193 83 D HA 0.401 5.137 4.640 0.161 0.000 0.244 83 D C -1.326 174.868 176.300 -0.178 0.000 1.064 83 D CA -0.168 53.841 54.000 0.015 0.000 0.845 83 D CB 2.119 42.967 40.800 0.080 0.000 1.148 83 D HN 0.325 nan 8.370 nan 0.000 0.464 84 V N 3.743 123.634 119.914 -0.039 0.000 2.604 84 V HA 0.351 4.568 4.120 0.161 0.000 0.305 84 V C -0.134 175.991 176.094 0.052 0.000 1.043 84 V CA -0.854 61.381 62.300 -0.109 0.000 0.888 84 V CB 2.009 33.601 31.823 -0.385 0.000 0.995 84 V HN 0.411 nan 8.190 nan 0.000 0.429 85 V N 6.122 126.083 119.914 0.078 0.000 2.555 85 V HA 0.735 4.952 4.120 0.161 0.000 0.302 85 V C -0.779 175.362 176.094 0.079 0.000 1.038 85 V CA -0.202 62.162 62.300 0.107 0.000 0.887 85 V CB 2.137 34.018 31.823 0.096 0.000 0.991 85 V HN 0.641 nan 8.190 nan 0.000 0.434 86 V N 5.094 125.036 119.914 0.046 0.000 2.540 86 V HA 0.427 4.644 4.120 0.161 0.000 0.302 86 V C -0.426 175.654 176.094 -0.024 0.000 1.035 86 V CA -0.724 61.569 62.300 -0.013 0.000 0.873 86 V CB 1.849 33.596 31.823 -0.126 0.000 0.992 86 V HN 0.913 nan 8.190 nan 0.000 0.428 87 D N 4.271 124.642 120.400 -0.047 0.000 2.383 87 D HA 0.180 4.916 4.640 0.161 0.000 0.245 87 D C 0.863 177.153 176.300 -0.017 0.000 1.263 87 D CA -0.165 53.838 54.000 0.004 0.000 0.936 87 D CB 0.662 41.468 40.800 0.010 0.000 1.053 87 D HN 0.641 nan 8.370 nan 0.000 0.507 88 I N 0.336 120.950 120.570 0.075 0.000 3.855 88 I HA 0.275 4.541 4.170 0.161 0.000 0.327 88 I C 0.118 176.478 176.117 0.406 0.000 1.359 88 I CA -0.586 60.838 61.300 0.207 0.000 1.142 88 I CB 0.089 38.103 38.000 0.023 0.000 1.041 88 I HN -0.133 nan 8.210 nan 0.000 0.403 89 R N 2.917 123.674 120.500 0.428 0.000 2.248 89 R HA 0.253 4.690 4.340 0.161 0.000 0.337 89 R C -0.232 176.253 176.300 0.308 0.000 1.106 89 R CA -0.391 55.921 56.100 0.352 0.000 0.959 89 R CB 0.459 30.995 30.300 0.394 0.000 1.075 89 R HN 0.284 nan 8.270 nan 0.000 0.480 90 E N 1.311 121.530 120.200 0.031 0.000 2.480 90 E HA -0.037 4.410 4.350 0.161 0.000 0.258 90 E C 1.151 177.644 176.600 -0.178 0.000 0.984 90 E CA 1.080 57.233 56.400 -0.411 0.000 0.930 90 E CB 0.956 30.458 29.700 -0.330 0.000 0.936 90 E HN 0.936 nan 8.360 nan 0.000 0.466 91 G N 2.889 111.514 108.800 -0.291 0.000 2.195 91 G HA2 -0.297 3.760 3.960 0.161 0.000 0.246 91 G HA3 -0.297 3.760 3.960 0.161 0.000 0.246 91 G C 0.517 175.330 174.900 -0.145 0.000 0.984 91 G CA 0.381 45.416 45.100 -0.108 0.000 0.633 91 G HN 0.582 nan 8.290 nan 0.000 0.525 92 S N 1.064 116.687 115.700 -0.129 0.000 2.562 92 S HA 0.459 5.025 4.470 0.161 0.000 0.281 92 S C -0.228 174.066 174.600 -0.510 0.000 1.333 92 S CA -0.118 57.761 58.200 -0.536 0.000 1.052 92 S CB 1.130 64.252 63.200 -0.131 0.000 0.884 92 S HN 0.069 nan 8.310 nan 0.000 0.506 93 P HA -0.003 nan 4.420 nan 0.000 0.223 93 P C 0.602 177.749 177.300 -0.255 0.000 1.144 93 P CA 0.957 63.804 63.100 -0.420 0.000 0.783 93 P CB -0.019 31.417 31.700 -0.439 0.000 0.771 94 T N -5.588 108.817 114.554 -0.248 0.000 3.331 94 T HA 0.232 4.679 4.350 0.161 0.000 0.282 94 T C -0.011 174.670 174.700 -0.032 0.000 1.010 94 T CA -0.729 61.294 62.100 -0.128 0.000 0.928 94 T CB -1.126 67.655 68.868 -0.145 0.000 1.154 94 T HN -0.188 nan 8.240 nan 0.000 0.516 95 F N 2.806 122.685 119.950 -0.118 0.000 2.629 95 F HA 0.398 5.022 4.527 0.161 0.000 0.377 95 F C 1.502 177.306 175.800 0.008 0.000 1.101 95 F CA 1.290 59.274 58.000 -0.027 0.000 1.301 95 F CB -0.095 38.903 39.000 -0.004 0.000 1.062 95 F HN 0.532 nan 8.300 nan 0.000 0.583 96 G N 4.339 112.638 108.800 -0.834 0.000 2.179 96 G HA2 -0.289 3.768 3.960 0.161 0.000 0.260 96 G HA3 -0.289 3.768 3.960 0.161 0.000 0.260 96 G C 0.461 175.170 174.900 -0.318 0.000 0.977 96 G CA 0.214 44.902 45.100 -0.686 0.000 0.641 96 G HN 0.787 nan 8.290 nan 0.000 0.533 97 R N -0.209 120.165 120.500 -0.209 0.000 2.643 97 R HA 0.693 5.130 4.340 0.161 0.000 0.272 97 R C 0.307 176.580 176.300 -0.043 0.000 0.995 97 R CA -0.310 55.712 56.100 -0.131 0.000 1.032 97 R CB 1.050 31.247 30.300 -0.172 0.000 1.126 97 R HN 0.514 nan 8.270 nan 0.000 0.505 98 W N 0.206 121.387 121.300 -0.199 0.000 2.975 98 W HA 0.615 5.370 4.660 0.159 0.000 0.342 98 W C -1.363 175.055 176.519 -0.169 0.000 1.168 98 W CA -0.739 56.489 57.345 -0.196 0.000 1.141 98 W CB 1.093 30.409 29.460 -0.240 0.000 1.445 98 W HN 0.397 nan 8.180 nan 0.000 0.560 99 D N 0.071 120.513 120.400 0.070 0.000 2.579 99 D HA 0.564 5.301 4.640 0.161 0.000 0.257 99 D C -1.263 175.087 176.300 0.084 0.000 1.176 99 D CA -0.200 53.749 54.000 -0.086 0.000 0.914 99 D CB 2.564 43.276 40.800 -0.146 0.000 1.431 99 D HN 0.462 nan 8.370 nan 0.000 0.454 100 S N -0.652 115.020 115.700 -0.046 0.000 2.588 100 S HA 0.824 5.390 4.470 0.161 0.000 0.275 100 S C -1.389 173.085 174.600 -0.210 0.000 1.130 100 S CA -0.654 57.421 58.200 -0.208 0.000 0.855 100 S CB 1.661 64.564 63.200 -0.495 0.000 1.116 100 S HN 0.227 nan 8.310 nan 0.000 0.472 101 V N 1.660 121.420 119.914 -0.257 0.000 2.760 101 V HA 0.508 4.724 4.120 0.161 0.000 0.309 101 V C -1.140 174.859 176.094 -0.158 0.000 1.077 101 V CA -0.734 61.478 62.300 -0.147 0.000 0.910 101 V CB 1.761 33.541 31.823 -0.072 0.000 1.008 101 V HN 0.929 nan 8.190 nan 0.000 0.424 102 L N 6.118 127.299 121.223 -0.070 0.000 2.295 102 L HA 0.490 4.926 4.340 0.161 0.000 0.288 102 L C -0.595 176.266 176.870 -0.015 0.000 1.079 102 L CA 0.462 55.300 54.840 -0.003 0.000 0.830 102 L CB 0.208 42.300 42.059 0.056 0.000 1.200 102 L HN 0.526 nan 8.230 nan 0.000 0.438 103 L N 5.805 127.018 121.223 -0.017 0.000 2.257 103 L HA 0.524 4.960 4.340 0.161 0.000 0.290 103 L C -0.748 176.096 176.870 -0.043 0.000 1.044 103 L CA -0.573 54.242 54.840 -0.042 0.000 0.810 103 L CB 1.040 43.063 42.059 -0.060 0.000 1.193 103 L HN 0.696 nan 8.230 nan 0.000 0.425 104 D N 0.144 120.510 120.400 -0.057 0.000 2.643 104 D HA 0.151 4.888 4.640 0.161 0.000 0.283 104 D C -0.339 175.916 176.300 -0.075 0.000 1.242 104 D CA -0.724 53.245 54.000 -0.052 0.000 0.863 104 D CB 0.863 41.648 40.800 -0.025 0.000 1.382 104 D HN 0.386 nan 8.370 nan 0.000 0.444 105 D N -1.149 119.214 120.400 -0.061 0.000 2.319 105 D HA 0.007 4.744 4.640 0.161 0.000 0.230 105 D C 0.737 176.999 176.300 -0.063 0.000 1.094 105 D CA 0.507 54.469 54.000 -0.063 0.000 0.856 105 D CB 0.246 41.022 40.800 -0.040 0.000 0.915 105 D HN 0.450 nan 8.370 nan 0.000 0.517 106 Q N -0.076 119.685 119.800 -0.066 0.000 2.240 106 Q HA 0.083 4.520 4.340 0.161 0.000 0.194 106 Q C 1.121 177.065 176.000 -0.093 0.000 0.982 106 Q CA 0.640 56.406 55.803 -0.062 0.000 0.842 106 Q CB 0.313 29.027 28.738 -0.039 0.000 0.941 106 Q HN 0.117 nan 8.270 nan 0.000 0.516 107 D N 0.303 120.645 120.400 -0.096 0.000 2.333 107 D HA 0.049 4.785 4.640 0.161 0.000 0.208 107 D C -0.228 175.959 176.300 -0.188 0.000 0.984 107 D CA 0.235 54.162 54.000 -0.121 0.000 0.873 107 D CB 0.263 41.013 40.800 -0.083 0.000 0.935 107 D HN 0.137 nan 8.370 nan 0.000 0.521 108 R N 0.906 121.289 120.500 -0.196 0.000 3.422 108 R HA -0.175 4.261 4.340 0.161 0.000 0.267 108 R C -0.068 176.092 176.300 -0.234 0.000 1.074 108 R CA 0.385 56.315 56.100 -0.285 0.000 0.718 108 R CB -1.848 28.113 30.300 -0.564 0.000 1.157 108 R HN 0.266 nan 8.270 nan 0.000 0.440 109 R N 0.067 120.490 120.500 -0.128 0.000 2.649 109 R HA 0.361 4.798 4.340 0.161 0.000 0.270 109 R C 0.320 176.610 176.300 -0.017 0.000 1.105 109 R CA 0.013 56.072 56.100 -0.069 0.000 1.193 109 R CB 0.669 30.936 30.300 -0.056 0.000 1.120 109 R HN -0.025 nan 8.270 nan 0.000 0.561 110 T N 0.894 115.453 114.554 0.008 0.000 2.893 110 T HA 0.413 4.860 4.350 0.161 0.000 0.293 110 T C -0.821 173.861 174.700 -0.030 0.000 1.027 110 T CA -0.603 61.508 62.100 0.019 0.000 0.988 110 T CB 1.469 70.342 68.868 0.008 0.000 1.043 110 T HN 0.392 nan 8.240 nan 0.000 0.461 111 I N 2.862 123.432 120.570 0.000 0.000 2.404 111 I HA 0.551 4.817 4.170 0.161 0.000 0.293 111 I C -1.446 174.737 176.117 0.110 0.000 0.992 111 I CA -1.055 60.273 61.300 0.047 0.000 1.149 111 I CB 0.988 39.023 38.000 0.058 0.000 1.315 111 I HN 0.666 nan 8.210 nan 0.000 0.446 112 Y N 7.421 127.793 120.300 0.120 0.000 2.335 112 Y HA 0.532 5.173 4.550 0.151 0.000 0.339 112 Y C -1.131 174.985 175.900 0.360 0.000 0.987 112 Y CA -0.658 57.639 58.100 0.328 0.000 1.140 112 Y CB 1.330 40.154 38.460 0.606 0.000 1.173 112 Y HN 0.254 nan 8.280 nan 0.000 0.486 113 V N 7.277 127.002 119.914 -0.315 0.000 2.313 113 V HA 0.273 4.489 4.120 0.161 0.000 0.278 113 V C 0.040 175.845 176.094 -0.482 0.000 1.017 113 V CA -0.616 61.520 62.300 -0.273 0.000 0.823 113 V CB 0.495 32.215 31.823 -0.172 0.000 1.010 113 V HN 0.933 nan 8.190 nan 0.000 0.443 114 S N 3.587 119.102 115.700 -0.308 0.000 2.606 114 S HA 0.319 4.886 4.470 0.161 0.000 0.257 114 S C 0.060 174.709 174.600 0.081 0.000 1.327 114 S CA -0.674 57.488 58.200 -0.063 0.000 0.984 114 S CB 0.494 63.884 63.200 0.316 0.000 0.941 114 S HN 0.680 nan 8.310 nan 0.000 0.576 115 E N 0.421 120.733 120.200 0.186 0.000 2.452 115 E HA 0.420 4.866 4.350 0.161 0.000 0.261 115 E C 1.214 177.886 176.600 0.119 0.000 0.987 115 E CA 1.281 57.770 56.400 0.147 0.000 0.926 115 E CB -0.247 29.539 29.700 0.144 0.000 0.934 115 E HN 1.109 nan 8.360 nan 0.000 0.452 116 G N 2.019 110.892 108.800 0.121 0.000 2.141 116 G HA2 -0.258 3.799 3.960 0.161 0.000 0.242 116 G HA3 -0.258 3.799 3.960 0.161 0.000 0.242 116 G C -0.081 174.906 174.900 0.145 0.000 0.982 116 G CA -0.129 45.051 45.100 0.133 0.000 0.662 116 G HN 0.332 nan 8.290 nan 0.000 0.527 117 L N -0.032 121.286 121.223 0.158 0.000 2.332 117 L HA 0.863 5.299 4.340 0.161 0.000 0.269 117 L C 0.767 177.751 176.870 0.190 0.000 1.016 117 L CA -0.682 54.241 54.840 0.139 0.000 0.809 117 L CB 1.857 43.986 42.059 0.115 0.000 1.280 117 L HN 0.283 nan 8.230 nan 0.000 0.447 118 A N 0.396 123.308 122.820 0.154 0.000 2.306 118 A HA 0.605 5.021 4.320 0.161 0.000 0.330 118 A C -1.099 176.625 177.584 0.233 0.000 1.146 118 A CA -0.282 51.892 52.037 0.227 0.000 0.827 118 A CB 0.932 20.022 19.000 0.150 0.000 1.178 118 A HN 0.838 nan 8.150 nan 0.000 0.490 119 H N -0.143 119.000 119.070 0.122 0.000 2.974 119 H HA 0.602 5.254 4.556 0.160 0.000 0.366 119 H C -0.634 174.711 175.328 0.029 0.000 1.155 119 H CA 0.143 56.238 56.048 0.078 0.000 1.186 119 H CB 1.986 31.792 29.762 0.072 0.000 1.799 119 H HN 1.121 nan 8.280 nan 0.000 0.541 120 G N 2.355 110.827 108.800 -0.546 0.000 2.623 120 G HA2 0.486 4.543 3.960 0.161 0.000 0.290 120 G HA3 0.486 4.543 3.960 0.161 0.000 0.290 120 G C -2.031 172.741 174.900 -0.213 0.000 1.437 120 G CA -0.646 44.159 45.100 -0.491 0.000 0.798 120 G HN 0.526 nan 8.290 nan 0.000 0.488 121 F N -1.170 118.657 119.950 -0.204 0.000 2.645 121 F HA 0.846 5.478 4.527 0.174 0.000 0.310 121 F C -1.657 174.107 175.800 -0.060 0.000 1.102 121 F CA -1.710 56.300 58.000 0.017 0.000 0.952 121 F CB 2.017 41.014 39.000 -0.006 0.000 1.326 121 F HN 0.526 nan 8.300 nan 0.000 0.456 122 L N 3.093 124.536 121.223 0.367 0.000 2.305 122 L HA 0.872 5.309 4.340 0.161 0.000 0.284 122 L C -0.347 176.709 176.870 0.309 0.000 1.013 122 L CA -0.685 54.247 54.840 0.154 0.000 0.819 122 L CB 1.053 43.197 42.059 0.142 0.000 1.227 122 L HN 1.011 nan 8.230 nan 0.000 0.417 123 A N 5.618 128.587 122.820 0.248 0.000 2.450 123 A HA 0.386 4.803 4.320 0.161 0.000 0.255 123 A C 0.645 178.300 177.584 0.119 0.000 1.096 123 A CA -0.101 52.060 52.037 0.207 0.000 0.778 123 A CB 0.036 19.144 19.000 0.181 0.000 1.031 123 A HN 0.946 nan 8.150 nan 0.000 0.494 124 L N 0.875 122.163 121.223 0.107 0.000 2.590 124 L HA 0.152 4.588 4.340 0.161 0.000 0.227 124 L C 0.728 177.625 176.870 0.046 0.000 1.099 124 L CA 0.436 55.320 54.840 0.074 0.000 0.872 124 L CB -0.211 41.901 42.059 0.089 0.000 1.088 124 L HN 0.766 nan 8.230 nan 0.000 0.479 125 Q N -0.836 118.990 119.800 0.044 0.000 2.495 125 Q HA 0.309 4.745 4.340 0.161 0.000 0.287 125 Q C -1.300 174.717 176.000 0.028 0.000 1.078 125 Q CA -1.048 54.772 55.803 0.028 0.000 0.793 125 Q CB 2.279 31.030 28.738 0.021 0.000 1.459 125 Q HN -0.095 nan 8.270 nan 0.000 0.422 126 D N 0.829 121.241 120.400 0.019 0.000 2.368 126 D HA 0.042 4.778 4.640 0.161 0.000 0.240 126 D C -0.271 176.040 176.300 0.018 0.000 1.169 126 D CA 0.471 54.483 54.000 0.019 0.000 0.906 126 D CB 0.276 41.083 40.800 0.012 0.000 1.187 126 D HN 0.585 nan 8.370 nan 0.000 0.435 127 N N -0.644 118.068 118.700 0.020 0.000 2.727 127 N HA -0.183 4.653 4.740 0.161 0.000 0.249 127 N C -1.029 174.488 175.510 0.012 0.000 1.048 127 N CA 0.372 53.431 53.050 0.015 0.000 0.714 127 N CB -0.820 37.672 38.487 0.008 0.000 0.959 127 N HN 0.083 nan 8.380 nan 0.000 0.544 128 S N 0.446 116.159 115.700 0.022 0.000 2.452 128 S HA 0.361 4.927 4.470 0.161 0.000 0.284 128 S C 0.372 174.969 174.600 -0.004 0.000 1.171 128 S CA -0.400 57.803 58.200 0.006 0.000 1.064 128 S CB 1.265 64.476 63.200 0.019 0.000 0.967 128 S HN 0.161 nan 8.310 nan 0.000 0.484 129 T N 3.400 117.933 114.554 -0.036 0.000 2.770 129 T HA 0.473 4.919 4.350 0.161 0.000 0.283 129 T C -0.380 174.270 174.700 -0.083 0.000 0.988 129 T CA -0.459 61.620 62.100 -0.035 0.000 0.957 129 T CB 1.000 69.849 68.868 -0.032 0.000 0.930 129 T HN 0.302 nan 8.240 nan 0.000 0.443 130 V N 4.716 124.589 119.914 -0.069 0.000 2.495 130 V HA 0.586 4.803 4.120 0.161 0.000 0.298 130 V C -0.215 175.919 176.094 0.067 0.000 1.031 130 V CA -0.869 61.378 62.300 -0.089 0.000 0.871 130 V CB 1.782 33.421 31.823 -0.307 0.000 0.988 130 V HN 0.885 nan 8.190 nan 0.000 0.432 131 M N 6.516 126.158 119.600 0.069 0.000 2.393 131 M HA 0.708 5.285 4.480 0.161 0.000 0.316 131 M C -1.844 174.710 176.300 0.423 0.000 1.087 131 M CA -0.574 54.807 55.300 0.135 0.000 0.937 131 M CB 1.894 34.468 32.600 -0.042 0.000 1.668 131 M HN 0.775 nan 8.290 nan 0.000 0.438 132 Y N 3.138 123.625 120.300 0.311 0.000 2.433 132 Y HA 0.641 5.291 4.550 0.168 0.000 0.337 132 Y C -1.963 174.136 175.900 0.332 0.000 1.026 132 Y CA -1.411 56.931 58.100 0.403 0.000 1.037 132 Y CB 0.763 39.399 38.460 0.294 0.000 1.245 132 Y HN 0.558 nan 8.280 nan 0.000 0.443 133 L N 3.695 125.169 121.223 0.418 0.000 2.380 133 L HA 0.525 4.961 4.340 0.161 0.000 0.273 133 L C -0.447 176.575 176.870 0.253 0.000 1.138 133 L CA -0.424 54.529 54.840 0.188 0.000 0.832 133 L CB 0.700 42.756 42.059 -0.005 0.000 1.124 133 L HN 0.781 nan 8.230 nan 0.000 0.454 134 C N 0.639 120.035 119.300 0.160 0.000 2.455 134 C HA 0.260 4.816 4.460 0.161 0.000 0.320 134 C C 1.390 176.460 174.990 0.133 0.000 1.226 134 C CA -0.620 58.519 59.018 0.201 0.000 1.569 134 C CB 1.653 29.507 27.740 0.189 0.000 2.200 134 C HN 0.950 nan 8.230 nan 0.000 0.491 135 S N 0.776 116.575 115.700 0.166 0.000 2.562 135 S HA 0.335 4.902 4.470 0.161 0.000 0.221 135 S C 0.384 175.056 174.600 0.120 0.000 0.975 135 S CA 0.536 58.819 58.200 0.137 0.000 0.918 135 S CB 0.030 63.352 63.200 0.204 0.000 0.772 135 S HN 1.178 nan 8.310 nan 0.000 0.531 136 A N 0.473 123.367 122.820 0.124 0.000 2.549 136 A HA 0.645 5.062 4.320 0.161 0.000 0.297 136 A C -0.697 176.951 177.584 0.106 0.000 1.061 136 A CA -0.888 51.212 52.037 0.105 0.000 0.690 136 A CB 1.056 20.120 19.000 0.106 0.000 1.287 136 A HN 0.340 nan 8.150 nan 0.000 0.402 137 E N 0.297 120.549 120.200 0.087 0.000 2.392 137 E HA 0.165 4.611 4.350 0.161 0.000 0.259 137 E C -0.773 175.914 176.600 0.145 0.000 1.108 137 E CA -0.324 56.138 56.400 0.104 0.000 0.916 137 E CB 0.490 30.236 29.700 0.076 0.000 0.989 137 E HN 0.593 nan 8.360 nan 0.000 0.432 138 Y N 2.727 123.039 120.300 0.020 0.000 2.881 138 Y HA -0.136 4.513 4.550 0.165 0.000 0.335 138 Y C -0.281 175.613 175.900 -0.009 0.000 1.263 138 Y CA 0.321 58.427 58.100 0.009 0.000 1.572 138 Y CB 0.033 38.495 38.460 0.002 0.000 1.237 138 Y HN 0.332 nan 8.280 nan 0.000 0.568 139 N N 8.541 127.078 118.700 -0.271 0.000 2.648 139 N HA 0.280 5.117 4.740 0.161 0.000 0.261 139 N C -2.501 172.714 175.510 -0.491 0.000 1.138 139 N CA -1.949 50.884 53.050 -0.360 0.000 0.804 139 N CB 1.534 39.930 38.487 -0.151 0.000 1.237 139 N HN 0.266 nan 8.380 nan 0.000 0.532 140 P HA -0.160 nan 4.420 nan 0.000 0.220 140 P C 1.287 178.378 177.300 -0.348 0.000 1.148 140 P CA 1.146 63.919 63.100 -0.545 0.000 0.803 140 P CB 0.349 31.751 31.700 -0.497 0.000 0.782 141 Q N 0.191 119.817 119.800 -0.289 0.000 2.119 141 Q HA -0.100 4.336 4.340 0.161 0.000 0.201 141 Q C 1.791 177.633 176.000 -0.263 0.000 0.972 141 Q CA 1.294 56.971 55.803 -0.209 0.000 0.847 141 Q CB -0.331 28.333 28.738 -0.124 0.000 0.903 141 Q HN 0.197 nan 8.270 nan 0.000 0.433 142 R N 0.205 120.551 120.500 -0.256 0.000 2.362 142 R HA 0.224 4.661 4.340 0.161 0.000 0.227 142 R C -0.221 175.884 176.300 -0.325 0.000 0.905 142 R CA -0.045 55.949 56.100 -0.177 0.000 1.067 142 R CB 0.633 30.901 30.300 -0.054 0.000 1.078 142 R HN 0.317 nan 8.270 nan 0.000 0.516 143 E N 0.810 120.721 120.200 -0.481 0.000 2.197 143 E HA 0.227 4.674 4.350 0.161 0.000 0.281 143 E C -0.526 175.624 176.600 -0.749 0.000 0.995 143 E CA -0.199 55.932 56.400 -0.448 0.000 0.808 143 E CB 1.097 30.681 29.700 -0.194 0.000 1.093 143 E HN 0.136 nan 8.360 nan 0.000 0.394 144 H N 0.255 119.027 119.070 -0.497 0.000 2.941 144 H HA 0.450 5.103 4.556 0.162 0.000 0.344 144 H C -0.350 174.800 175.328 -0.298 0.000 1.235 144 H CA -0.749 55.009 56.048 -0.483 0.000 1.149 144 H CB 2.156 31.470 29.762 -0.747 0.000 1.885 144 H HN 0.598 nan 8.280 nan 0.000 0.558 145 T N -0.905 113.728 114.554 0.133 0.000 2.906 145 T HA 0.741 5.188 4.350 0.161 0.000 0.295 145 T C -0.347 174.572 174.700 0.365 0.000 1.061 145 T CA -0.790 61.482 62.100 0.286 0.000 1.000 145 T CB 1.371 70.367 68.868 0.213 0.000 1.103 145 T HN 0.385 nan 8.240 nan 0.000 0.486 146 I N 1.047 121.822 120.570 0.342 0.000 2.582 146 I HA 0.356 4.623 4.170 0.161 0.000 0.292 146 I C 0.446 176.660 176.117 0.163 0.000 1.066 146 I CA -1.109 60.358 61.300 0.277 0.000 1.053 146 I CB 1.969 40.148 38.000 0.298 0.000 1.241 146 I HN 0.948 nan 8.210 nan 0.000 0.421 147 C N 5.495 124.872 119.300 0.128 0.000 2.519 147 C HA 0.128 4.684 4.460 0.161 0.000 0.402 147 C C 1.889 176.908 174.990 0.049 0.000 1.475 147 C CA 0.298 59.357 59.018 0.068 0.000 1.504 147 C CB -0.689 27.090 27.740 0.065 0.000 2.454 147 C HN 0.978 nan 8.230 nan 0.000 0.615 148 A N 4.389 127.209 122.820 0.001 0.000 2.019 148 A HA -0.086 4.331 4.320 0.161 0.000 0.219 148 A C 1.971 179.661 177.584 0.178 0.000 1.164 148 A CA 2.202 54.263 52.037 0.039 0.000 0.644 148 A CB -0.626 18.234 19.000 -0.234 0.000 0.805 148 A HN 1.235 nan 8.150 nan 0.000 0.449 149 T N -2.236 112.356 114.554 0.062 0.000 3.223 149 T HA 0.260 4.707 4.350 0.161 0.000 0.259 149 T C 0.028 174.756 174.700 0.047 0.000 1.015 149 T CA 0.135 62.285 62.100 0.083 0.000 0.908 149 T CB -0.667 68.211 68.868 0.017 0.000 1.054 149 T HN 0.382 nan 8.240 nan 0.000 0.567 150 D N 3.249 123.673 120.400 0.040 0.000 2.533 150 D HA 0.046 4.783 4.640 0.161 0.000 0.236 150 D C -0.703 175.606 176.300 0.015 0.000 1.137 150 D CA -1.279 52.743 54.000 0.036 0.000 0.867 150 D CB 1.125 41.953 40.800 0.047 0.000 1.170 150 D HN 0.074 nan 8.370 nan 0.000 0.474 151 P HA -0.107 nan 4.420 nan 0.000 0.221 151 P C 0.983 178.296 177.300 0.022 0.000 1.150 151 P CA 0.863 63.977 63.100 0.023 0.000 0.800 151 P CB 0.245 31.964 31.700 0.031 0.000 0.787 152 T N 0.612 115.190 114.554 0.040 0.000 2.770 152 T HA 0.023 4.469 4.350 0.161 0.000 0.263 152 T C 1.921 176.607 174.700 -0.022 0.000 1.039 152 T CA 0.929 63.058 62.100 0.048 0.000 1.142 152 T CB -0.670 68.284 68.868 0.143 0.000 0.868 152 T HN 0.056 nan 8.240 nan 0.000 0.435 153 L N 0.898 122.055 121.223 -0.110 0.000 2.141 153 L HA 0.135 4.572 4.340 0.161 0.000 0.209 153 L C 1.767 178.554 176.870 -0.139 0.000 1.094 153 L CA 0.504 55.217 54.840 -0.213 0.000 0.763 153 L CB -0.815 41.019 42.059 -0.376 0.000 0.908 153 L HN 0.301 nan 8.230 nan 0.000 0.437 154 A N 0.139 122.894 122.820 -0.109 0.000 2.596 154 A HA -0.164 4.252 4.320 0.161 0.000 0.300 154 A C 0.422 177.872 177.584 -0.223 0.000 1.495 154 A CA 0.236 52.223 52.037 -0.083 0.000 0.769 154 A CB -2.334 16.674 19.000 0.013 0.000 1.047 154 A HN 0.108 nan 8.150 nan 0.000 0.436 155 V N 0.840 120.412 119.914 -0.570 0.000 2.585 155 V HA 0.100 4.317 4.120 0.161 0.000 0.296 155 V C 1.063 176.576 176.094 -0.967 0.000 1.035 155 V CA 0.763 62.257 62.300 -1.345 0.000 1.084 155 V CB 1.229 32.032 31.823 -1.701 0.000 0.953 155 V HN 0.600 nan 8.190 nan 0.000 0.483 156 D N 5.103 125.006 120.400 -0.829 0.000 2.801 156 D HA 0.102 4.838 4.640 0.161 0.000 0.232 156 D C -0.099 175.939 176.300 -0.436 0.000 1.128 156 D CA -0.434 53.377 54.000 -0.315 0.000 1.003 156 D CB -0.196 40.655 40.800 0.085 0.000 1.110 156 D HN 0.481 nan 8.370 nan 0.000 0.477 157 W N 2.426 123.530 121.300 -0.326 0.000 2.347 157 W HA 0.144 4.898 4.660 0.157 0.000 0.333 157 W C -1.406 174.868 176.519 -0.408 0.000 1.383 157 W CA -1.693 55.420 57.345 -0.387 0.000 1.283 157 W CB 0.214 29.531 29.460 -0.239 0.000 1.253 157 W HN 0.269 nan 8.180 nan 0.000 0.563 158 P HA 0.043 nan 4.420 nan 0.000 0.237 158 P C -0.308 176.925 177.300 -0.112 0.000 1.788 158 P CA 0.084 63.024 63.100 -0.267 0.000 1.061 158 P CB -0.218 31.242 31.700 -0.399 0.000 1.967 159 L N 1.782 122.974 121.223 -0.053 0.000 2.615 159 L HA -0.027 4.410 4.340 0.161 0.000 0.284 159 L C 0.919 177.765 176.870 -0.039 0.000 1.237 159 L CA 0.035 54.852 54.840 -0.039 0.000 0.905 159 L CB 0.084 42.124 42.059 -0.032 0.000 1.149 159 L HN 0.068 nan 8.230 nan 0.000 0.499 160 V N 3.853 123.746 119.914 -0.035 0.000 2.439 160 V HA 0.011 4.228 4.120 0.161 0.000 0.271 160 V C 0.206 176.286 176.094 -0.024 0.000 1.040 160 V CA 0.183 62.469 62.300 -0.024 0.000 1.002 160 V CB 0.506 32.319 31.823 -0.016 0.000 1.000 160 V HN 0.947 nan 8.190 nan 0.000 0.477 161 D N 3.840 124.228 120.400 -0.020 0.000 3.041 161 D HA -0.196 4.540 4.640 0.161 0.000 0.220 161 D C 1.360 177.647 176.300 -0.020 0.000 1.157 161 D CA 1.700 55.689 54.000 -0.018 0.000 0.876 161 D CB -1.472 39.319 40.800 -0.015 0.000 1.107 161 D HN 1.312 nan 8.370 nan 0.000 0.422 162 G N -1.183 107.602 108.800 -0.024 0.000 2.196 162 G HA2 -0.126 3.930 3.960 0.161 0.000 0.268 162 G HA3 -0.126 3.930 3.960 0.161 0.000 0.268 162 G C 0.535 175.419 174.900 -0.026 0.000 0.975 162 G CA 0.956 46.042 45.100 -0.024 0.000 0.648 162 G HN 1.330 nan 8.290 nan 0.000 0.538 163 A N 0.021 122.823 122.820 -0.030 0.000 2.322 163 A HA 0.875 5.291 4.320 0.161 0.000 0.269 163 A C 1.021 178.577 177.584 -0.047 0.000 1.094 163 A CA 0.771 52.787 52.037 -0.034 0.000 0.807 163 A CB 0.558 19.538 19.000 -0.032 0.000 1.047 163 A HN 2.084 nan 8.150 nan 0.000 0.487 164 A N 2.914 125.705 122.820 -0.049 0.000 2.531 164 A HA 0.482 4.899 4.320 0.161 0.000 0.236 164 A C -1.745 175.785 177.584 -0.091 0.000 1.062 164 A CA -0.704 51.294 52.037 -0.066 0.000 0.760 164 A CB -0.740 18.226 19.000 -0.056 0.000 0.995 164 A HN 0.702 nan 8.150 nan 0.000 0.501 165 P HA 0.097 nan 4.420 nan 0.000 0.269 165 P C -0.203 177.009 177.300 -0.146 0.000 1.209 165 P CA -0.060 62.934 63.100 -0.178 0.000 0.776 165 P CB 0.765 32.285 31.700 -0.300 0.000 0.876 166 S N 2.416 118.036 115.700 -0.133 0.000 2.430 166 S HA 0.424 4.991 4.470 0.161 0.000 0.289 166 S C -0.310 174.212 174.600 -0.130 0.000 1.143 166 S CA -0.660 57.477 58.200 -0.106 0.000 1.067 166 S CB -0.778 62.377 63.200 -0.075 0.000 0.964 166 S HN 0.267 nan 8.310 nan 0.000 0.485 167 L N 4.058 125.212 121.223 -0.114 0.000 2.330 167 L HA 0.556 4.993 4.340 0.161 0.000 0.271 167 L C 0.697 177.523 176.870 -0.074 0.000 1.013 167 L CA -0.972 53.798 54.840 -0.117 0.000 0.816 167 L CB 2.111 44.099 42.059 -0.118 0.000 1.287 167 L HN 0.770 nan 8.230 nan 0.000 0.435 168 S N -0.942 114.721 115.700 -0.062 0.000 2.589 168 S HA 0.057 4.624 4.470 0.161 0.000 0.265 168 S C 0.500 175.085 174.600 -0.025 0.000 1.342 168 S CA -0.562 57.618 58.200 -0.033 0.000 1.005 168 S CB 0.877 64.066 63.200 -0.018 0.000 0.909 168 S HN 0.621 nan 8.310 nan 0.000 0.555 169 D N 0.749 121.140 120.400 -0.016 0.000 2.149 169 D HA -0.131 4.606 4.640 0.161 0.000 0.198 169 D C 1.984 178.283 176.300 -0.002 0.000 0.990 169 D CA 1.403 55.398 54.000 -0.010 0.000 0.839 169 D CB -0.304 40.492 40.800 -0.006 0.000 0.948 169 D HN 0.710 nan 8.370 nan 0.000 0.460 170 R N 0.534 121.035 120.500 0.001 0.000 2.066 170 R HA -0.124 4.313 4.340 0.161 0.000 0.232 170 R C 1.368 177.685 176.300 0.028 0.000 1.131 170 R CA 1.489 57.596 56.100 0.010 0.000 0.955 170 R CB 0.095 30.394 30.300 -0.001 0.000 0.851 170 R HN -0.007 nan 8.270 nan 0.000 0.432 171 D N 0.161 120.579 120.400 0.030 0.000 2.149 171 D HA -0.058 4.679 4.640 0.161 0.000 0.201 171 D C 1.660 177.957 176.300 -0.006 0.000 0.972 171 D CA 1.338 55.356 54.000 0.030 0.000 0.835 171 D CB -0.149 40.648 40.800 -0.006 0.000 0.966 171 D HN 0.392 nan 8.370 nan 0.000 0.476 172 A N 0.738 123.546 122.820 -0.020 0.000 2.015 172 A HA 0.039 4.456 4.320 0.161 0.000 0.219 172 A C 2.114 179.697 177.584 -0.002 0.000 1.163 172 A CA 1.667 53.691 52.037 -0.022 0.000 0.646 172 A CB -0.291 18.693 19.000 -0.028 0.000 0.806 172 A HN 0.209 nan 8.150 nan 0.000 0.448 173 A N -0.730 122.096 122.820 0.011 0.000 2.275 173 A HA 0.611 5.028 4.320 0.161 0.000 0.212 173 A C 1.238 178.846 177.584 0.039 0.000 1.201 173 A CA 0.554 52.604 52.037 0.021 0.000 0.843 173 A CB -0.777 18.235 19.000 0.019 0.000 0.873 173 A HN 0.951 nan 8.150 nan 0.000 0.492 174 A N 1.985 124.834 122.820 0.049 0.000 2.546 174 A HA 0.462 4.878 4.320 0.161 0.000 0.243 174 A C -1.918 175.718 177.584 0.086 0.000 1.063 174 A CA -0.738 51.348 52.037 0.082 0.000 0.757 174 A CB -0.294 18.764 19.000 0.098 0.000 0.991 174 A HN 0.353 nan 8.150 nan 0.000 0.503 175 P HA 0.170 nan 4.420 nan 0.000 0.274 175 P C 0.218 177.591 177.300 0.121 0.000 1.237 175 P CA -0.211 62.949 63.100 0.099 0.000 0.793 175 P CB 0.595 32.356 31.700 0.102 0.000 0.977 176 S N 0.766 116.529 115.700 0.105 0.000 2.576 176 S HA -0.005 4.562 4.470 0.161 0.000 0.272 176 S C 1.085 175.802 174.600 0.194 0.000 1.352 176 S CA -0.365 57.915 58.200 0.133 0.000 1.021 176 S CB -0.241 63.019 63.200 0.100 0.000 0.887 176 S HN 0.367 nan 8.310 nan 0.000 0.542 177 F N 1.510 121.484 119.950 0.041 0.000 2.126 177 F HA -0.108 4.515 4.527 0.161 0.000 0.299 177 F C 2.462 178.292 175.800 0.048 0.000 1.096 177 F CA 1.971 59.993 58.000 0.036 0.000 1.255 177 F CB -0.769 38.233 39.000 0.003 0.000 0.997 177 F HN 0.988 nan 8.300 nan 0.000 0.479 178 E N 0.005 120.216 120.200 0.018 0.000 2.049 178 E HA -0.289 4.158 4.350 0.161 0.000 0.198 178 E C 1.826 178.380 176.600 -0.077 0.000 1.007 178 E CA 2.025 58.384 56.400 -0.068 0.000 0.809 178 E CB -0.374 29.331 29.700 0.009 0.000 0.749 178 E HN 0.344 nan 8.360 nan 0.000 0.450 179 D N 0.073 120.466 120.400 -0.011 0.000 2.117 179 D HA -0.135 4.601 4.640 0.161 0.000 0.197 179 D C 2.103 178.395 176.300 -0.014 0.000 0.987 179 D CA 1.270 55.270 54.000 -0.001 0.000 0.829 179 D CB -0.182 40.638 40.800 0.032 0.000 0.961 179 D HN 0.132 nan 8.370 nan 0.000 0.460 180 V N 0.896 120.808 119.914 -0.004 0.000 2.343 180 V HA -0.222 3.994 4.120 0.161 0.000 0.247 180 V C 2.401 178.438 176.094 -0.096 0.000 1.051 180 V CA 1.509 63.813 62.300 0.007 0.000 1.036 180 V CB -0.393 31.507 31.823 0.128 0.000 0.654 180 V HN 0.156 nan 8.190 nan 0.000 0.451 181 R N 0.467 120.821 120.500 -0.244 0.000 2.091 181 R HA -0.155 4.281 4.340 0.161 0.000 0.238 181 R C 2.398 178.623 176.300 -0.126 0.000 1.136 181 R CA 1.613 57.568 56.100 -0.241 0.000 0.959 181 R CB -0.645 29.453 30.300 -0.336 0.000 0.856 181 R HN 0.535 nan 8.270 nan 0.000 0.437 182 A N 1.049 123.813 122.820 -0.095 0.000 2.015 182 A HA -0.136 4.281 4.320 0.161 0.000 0.219 182 A C 2.178 179.738 177.584 -0.040 0.000 1.163 182 A CA 1.559 53.562 52.037 -0.057 0.000 0.646 182 A CB -0.407 18.569 19.000 -0.040 0.000 0.806 182 A HN 0.440 nan 8.150 nan 0.000 0.448 183 S N -1.493 114.186 115.700 -0.036 0.000 2.447 183 S HA 0.242 4.809 4.470 0.161 0.000 0.233 183 S C 1.665 176.249 174.600 -0.026 0.000 1.006 183 S CA 1.385 59.570 58.200 -0.024 0.000 0.957 183 S CB -0.584 62.604 63.200 -0.019 0.000 0.773 183 S HN 1.919 nan 8.310 nan 0.000 0.507 184 G N 0.902 109.684 108.800 -0.030 0.000 2.179 184 G HA2 -0.246 3.810 3.960 0.161 0.000 0.260 184 G HA3 -0.246 3.810 3.960 0.161 0.000 0.260 184 G C 0.582 175.478 174.900 -0.007 0.000 0.977 184 G CA 0.449 45.536 45.100 -0.022 0.000 0.641 184 G HN 0.554 nan 8.290 nan 0.000 0.533 185 L N 0.209 121.431 121.223 -0.003 0.000 2.395 185 L HA 0.311 4.748 4.340 0.161 0.000 0.218 185 L C 1.670 178.618 176.870 0.131 0.000 1.130 185 L CA 0.106 54.968 54.840 0.037 0.000 0.826 185 L CB -0.163 41.858 42.059 -0.063 0.000 0.941 185 L HN 0.232 nan 8.230 nan 0.000 0.451 186 L N 1.583 122.827 121.223 0.036 0.000 2.439 186 L HA 0.194 4.631 4.340 0.161 0.000 0.269 186 L C -1.824 175.062 176.870 0.027 0.000 1.179 186 L CA -1.701 53.125 54.840 -0.023 0.000 0.828 186 L CB 0.087 42.121 42.059 -0.043 0.000 1.106 186 L HN -0.115 nan 8.230 nan 0.000 0.467 187 P HA 0.235 nan 4.420 nan 0.000 0.276 187 P C -0.986 176.353 177.300 0.065 0.000 1.244 187 P CA -0.661 62.473 63.100 0.056 0.000 0.801 187 P CB 0.855 32.594 31.700 0.066 0.000 1.006 188 R N 0.915 121.450 120.500 0.059 0.000 2.459 188 R HA 0.078 4.515 4.340 0.161 0.000 0.281 188 R C 1.429 177.818 176.300 0.149 0.000 1.050 188 R CA -0.456 55.695 56.100 0.086 0.000 1.055 188 R CB 0.271 30.604 30.300 0.056 0.000 1.045 188 R HN 0.771 nan 8.270 nan 0.000 0.495 189 W N 3.557 124.866 121.300 0.016 0.000 2.298 189 W HA -0.311 4.445 4.660 0.160 0.000 0.328 189 W C 1.054 177.603 176.519 0.050 0.000 1.259 189 W CA 2.459 59.828 57.345 0.040 0.000 1.251 189 W CB 0.173 29.651 29.460 0.029 0.000 1.161 189 W HN 0.675 nan 8.180 nan 0.000 0.466 190 E N 0.493 120.663 120.200 -0.050 0.000 2.268 190 E HA -0.270 4.176 4.350 0.161 0.000 0.195 190 E C 2.089 178.619 176.600 -0.117 0.000 0.995 190 E CA 1.633 57.923 56.400 -0.183 0.000 0.836 190 E CB -1.161 28.529 29.700 -0.016 0.000 0.763 190 E HN 0.508 nan 8.360 nan 0.000 0.491 191 Q N 0.948 120.723 119.800 -0.041 0.000 2.046 191 Q HA -0.181 4.256 4.340 0.161 0.000 0.200 191 Q C 2.034 178.038 176.000 0.006 0.000 0.975 191 Q CA 2.400 58.203 55.803 -0.000 0.000 0.836 191 Q CB -0.285 28.464 28.738 0.018 0.000 0.896 191 Q HN 0.524 nan 8.270 nan 0.000 0.428 192 T N -1.315 113.218 114.554 -0.035 0.000 2.720 192 T HA -0.211 4.236 4.350 0.161 0.000 0.268 192 T C 1.825 176.491 174.700 -0.056 0.000 1.037 192 T CA 1.475 63.568 62.100 -0.012 0.000 1.144 192 T CB -0.355 68.505 68.868 -0.013 0.000 0.864 192 T HN 0.343 nan 8.240 nan 0.000 0.444 193 Q N 1.203 120.832 119.800 -0.285 0.000 2.030 193 Q HA -0.187 4.250 4.340 0.161 0.000 0.204 193 Q C 2.786 178.719 176.000 -0.111 0.000 0.986 193 Q CA 2.115 57.730 55.803 -0.314 0.000 0.843 193 Q CB -0.244 28.193 28.738 -0.503 0.000 0.904 193 Q HN 0.787 nan 8.270 nan 0.000 0.420 194 R N -0.589 119.874 120.500 -0.062 0.000 2.115 194 R HA -0.090 4.347 4.340 0.161 0.000 0.226 194 R C 2.084 178.399 176.300 0.025 0.000 1.100 194 R CA 1.172 57.263 56.100 -0.015 0.000 0.980 194 R CB -0.758 29.540 30.300 -0.004 0.000 0.875 194 R HN 0.153 nan 8.270 nan 0.000 0.445 195 F N 2.154 122.071 119.950 -0.055 0.000 2.102 195 F HA -0.065 4.557 4.527 0.158 0.000 0.298 195 F C 2.032 177.807 175.800 -0.042 0.000 1.105 195 F CA 1.496 59.474 58.000 -0.036 0.000 1.239 195 F CB -0.049 38.942 39.000 -0.014 0.000 0.991 195 F HN -0.124 nan 8.300 nan 0.000 0.474 196 I N -0.104 120.520 120.570 0.090 0.000 2.439 196 I HA -0.139 4.128 4.170 0.161 0.000 0.251 196 I C 2.699 178.784 176.117 -0.053 0.000 1.139 196 I CA 1.097 62.409 61.300 0.019 0.000 1.438 196 I CB -1.152 36.959 38.000 0.184 0.000 1.085 196 I HN 0.292 nan 8.210 nan 0.000 0.427 197 G N 0.755 109.530 108.800 -0.042 0.000 2.440 197 G HA2 -0.262 3.794 3.960 0.161 0.000 0.218 197 G HA3 -0.262 3.794 3.960 0.161 0.000 0.218 197 G C 0.875 175.723 174.900 -0.086 0.000 1.154 197 G CA 0.506 45.579 45.100 -0.045 0.000 0.767 197 G HN 0.430 nan 8.290 nan 0.000 0.552 198 E N 0.000 120.113 120.200 -0.145 0.000 2.725 198 E HA 0.000 4.447 4.350 0.161 0.000 0.291 198 E CA 0.000 56.296 56.400 -0.174 0.000 0.976 198 E CB 0.000 29.580 29.700 -0.200 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440