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 2zjv_1_A DATA FIRST_RESID 0 DATA SEQUENCE AADRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWDSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.614 177.584 0.050 0.000 1.274 0 A CA 0.000 52.079 52.037 0.070 0.000 0.836 0 A CB 0.000 19.003 19.000 0.006 0.000 0.831 1 A N 0.652 123.510 122.820 0.064 0.000 2.413 1 A HA 0.861 5.182 4.320 0.002 0.000 0.307 1 A C -0.370 177.217 177.584 0.005 0.000 1.087 1 A CA -0.115 51.933 52.037 0.018 0.000 0.750 1 A CB 0.990 19.997 19.000 0.012 0.000 1.296 1 A HN 0.719 nan 8.150 nan 0.000 0.423 2 D N -0.022 120.359 120.400 -0.031 0.000 2.588 2 D HA 0.463 5.104 4.640 0.002 0.000 0.268 2 D C 0.867 177.120 176.300 -0.078 0.000 1.176 2 D CA -0.768 53.211 54.000 -0.034 0.000 1.080 2 D CB 0.523 41.304 40.800 -0.031 0.000 1.186 2 D HN 0.382 nan 8.370 nan 0.000 0.619 3 R N -0.518 119.940 120.500 -0.069 0.000 2.120 3 R HA -0.047 4.294 4.340 0.002 0.000 0.234 3 R C 2.060 178.294 176.300 -0.110 0.000 1.123 3 R CA 1.174 57.212 56.100 -0.104 0.000 0.975 3 R CB -0.574 29.689 30.300 -0.063 0.000 0.866 3 R HN 0.543 nan 8.270 nan 0.000 0.446 4 A N 1.661 124.436 122.820 -0.074 0.000 1.940 4 A HA -0.210 4.111 4.320 0.002 0.000 0.219 4 A C 1.518 179.074 177.584 -0.046 0.000 1.176 4 A CA 1.810 53.814 52.037 -0.055 0.000 0.631 4 A CB -0.305 18.662 19.000 -0.056 0.000 0.814 4 A HN 0.206 nan 8.150 nan 0.000 0.446 5 D N 0.019 120.369 120.400 -0.083 0.000 2.123 5 D HA -0.081 4.560 4.640 0.002 0.000 0.200 5 D C 1.969 178.208 176.300 -0.102 0.000 0.976 5 D CA 1.234 55.196 54.000 -0.063 0.000 0.831 5 D CB -0.329 40.420 40.800 -0.086 0.000 0.974 5 D HN 0.551 nan 8.370 nan 0.000 0.469 6 I N 0.694 121.089 120.570 -0.291 0.000 2.142 6 I HA -0.262 3.909 4.170 0.002 0.000 0.240 6 I C 2.470 178.381 176.117 -0.342 0.000 1.078 6 I CA 0.842 61.799 61.300 -0.571 0.000 1.343 6 I CB -0.339 37.116 38.000 -0.907 0.000 1.046 6 I HN -0.068 nan 8.210 nan 0.000 0.405 7 L N -0.373 120.725 121.223 -0.208 0.000 2.017 7 L HA -0.265 4.076 4.340 0.002 0.000 0.208 7 L C 2.656 179.496 176.870 -0.051 0.000 1.073 7 L CA 1.767 56.539 54.840 -0.112 0.000 0.745 7 L CB -0.877 41.142 42.059 -0.068 0.000 0.894 7 L HN 0.190 nan 8.230 nan 0.000 0.432 8 Y N 0.732 120.962 120.300 -0.118 0.000 2.053 8 Y HA -0.375 4.176 4.550 0.002 0.000 0.277 8 Y C 2.687 178.545 175.900 -0.070 0.000 1.159 8 Y CA 2.257 60.308 58.100 -0.081 0.000 1.125 8 Y CB -0.481 37.935 38.460 -0.074 0.000 0.969 8 Y HN 0.269 nan 8.280 nan 0.000 0.492 9 N N 0.587 119.281 118.700 -0.009 0.000 2.120 9 N HA -0.223 4.518 4.740 0.002 0.000 0.188 9 N C 1.967 177.411 175.510 -0.110 0.000 1.024 9 N CA 1.847 54.854 53.050 -0.070 0.000 0.852 9 N CB -0.335 38.161 38.487 0.014 0.000 1.003 9 N HN 0.554 nan 8.380 nan 0.000 0.424 10 I N 1.088 121.599 120.570 -0.099 0.000 2.208 10 I HA -0.248 3.923 4.170 0.002 0.000 0.245 10 I C 2.252 178.329 176.117 -0.067 0.000 1.097 10 I CA 1.147 62.416 61.300 -0.050 0.000 1.363 10 I CB -0.169 37.801 38.000 -0.049 0.000 1.051 10 I HN 0.144 nan 8.210 nan 0.000 0.413 11 R N 0.221 120.645 120.500 -0.128 0.000 2.280 11 R HA -0.104 4.237 4.340 0.002 0.000 0.207 11 R C 1.940 178.137 176.300 -0.172 0.000 1.043 11 R CA 0.583 56.601 56.100 -0.136 0.000 1.006 11 R CB 0.009 30.216 30.300 -0.154 0.000 0.885 11 R HN 0.464 nan 8.270 nan 0.000 0.467 12 Q N -0.783 118.887 119.800 -0.216 0.000 2.339 12 Q HA 0.010 4.351 4.340 0.002 0.000 0.205 12 Q C 1.527 177.477 176.000 -0.083 0.000 0.925 12 Q CA 1.333 57.023 55.803 -0.188 0.000 0.898 12 Q CB 0.473 29.069 28.738 -0.237 0.000 1.013 12 Q HN 0.353 nan 8.270 nan 0.000 0.504 13 T N -3.106 111.419 114.554 -0.049 0.000 2.985 13 T HA 0.178 4.529 4.350 0.002 0.000 0.254 13 T C 0.917 175.626 174.700 0.015 0.000 1.021 13 T CA -0.175 61.922 62.100 -0.006 0.000 0.957 13 T CB 0.436 69.316 68.868 0.019 0.000 1.047 13 T HN -0.027 nan 8.240 nan 0.000 0.511 14 S N 1.847 117.556 115.700 0.015 0.000 2.548 14 S HA 0.404 4.875 4.470 0.002 0.000 0.277 14 S C -0.129 174.500 174.600 0.048 0.000 1.315 14 S CA -0.656 57.574 58.200 0.050 0.000 1.050 14 S CB 0.091 63.325 63.200 0.057 0.000 0.918 14 S HN 0.190 nan 8.310 nan 0.000 0.497 15 R N 5.156 125.702 120.500 0.076 0.000 2.494 15 R HA 0.250 4.591 4.340 0.002 0.000 0.284 15 R C -2.057 174.329 176.300 0.143 0.000 1.525 15 R CA -1.950 54.194 56.100 0.074 0.000 1.460 15 R CB 1.028 31.352 30.300 0.040 0.000 1.134 15 R HN 0.546 nan 8.270 nan 0.000 0.592 16 P HA -0.166 nan 4.420 nan 0.000 0.217 16 P C 0.122 177.576 177.300 0.256 0.000 1.148 16 P CA 1.249 64.461 63.100 0.187 0.000 0.834 16 P CB 0.480 32.226 31.700 0.076 0.000 0.783 17 D N -0.750 119.763 120.400 0.189 0.000 2.339 17 D HA 0.096 4.737 4.640 0.002 0.000 0.217 17 D C 0.322 176.746 176.300 0.207 0.000 1.050 17 D CA 0.244 54.364 54.000 0.199 0.000 0.856 17 D CB 0.566 41.432 40.800 0.110 0.000 0.922 17 D HN 0.099 nan 8.370 nan 0.000 0.518 18 V N 1.847 121.854 119.914 0.155 0.000 2.495 18 V HA 0.297 4.418 4.120 0.002 0.000 0.298 18 V C 0.265 176.153 176.094 -0.343 0.000 1.031 18 V CA -1.097 61.192 62.300 -0.017 0.000 0.871 18 V CB 2.728 34.530 31.823 -0.035 0.000 0.988 18 V HN -0.027 nan 8.190 nan 0.000 0.432 19 I N 7.268 127.528 120.570 -0.515 0.000 2.452 19 I HA 0.292 4.464 4.170 0.002 0.000 0.287 19 I C -1.541 174.134 176.117 -0.737 0.000 1.079 19 I CA -1.805 58.818 61.300 -1.129 0.000 1.387 19 I CB 1.644 39.166 38.000 -0.797 0.000 1.404 19 I HN 0.522 nan 8.210 nan 0.000 0.522 20 P HA 0.060 nan 4.420 nan 0.000 0.231 20 P C -0.579 176.552 177.300 -0.282 0.000 1.756 20 P CA -0.165 62.712 63.100 -0.371 0.000 0.990 20 P CB -0.672 30.895 31.700 -0.220 0.000 1.973 21 T N 1.979 116.381 114.554 -0.254 0.000 2.727 21 T HA 0.105 4.456 4.350 0.002 0.000 0.295 21 T C 0.323 174.967 174.700 -0.093 0.000 0.915 21 T CA 0.143 62.145 62.100 -0.162 0.000 1.066 21 T CB 0.214 69.000 68.868 -0.136 0.000 0.891 21 T HN 0.184 nan 8.240 nan 0.000 0.516 22 Q N 4.244 124.006 119.800 -0.063 0.000 2.297 22 Q HA 0.203 4.544 4.340 0.002 0.000 0.267 22 Q C 0.888 176.872 176.000 -0.027 0.000 1.006 22 Q CA 0.172 55.954 55.803 -0.035 0.000 0.896 22 Q CB 0.258 28.986 28.738 -0.018 0.000 1.186 22 Q HN 0.520 nan 8.270 nan 0.000 0.392 23 R N 3.030 123.517 120.500 -0.023 0.000 3.793 23 R HA -0.276 4.065 4.340 0.002 0.000 0.464 23 R C 0.006 176.296 176.300 -0.016 0.000 0.241 23 R CA 1.910 58.000 56.100 -0.016 0.000 1.464 23 R CB -1.491 28.803 30.300 -0.009 0.000 0.954 23 R HN 0.818 nan 8.270 nan 0.000 0.583 24 D N 1.463 121.857 120.400 -0.010 0.000 2.469 24 D HA 0.109 4.750 4.640 0.002 0.000 0.213 24 D C -0.009 176.290 176.300 -0.001 0.000 1.135 24 D CA 0.166 54.163 54.000 -0.005 0.000 0.834 24 D CB 0.317 41.117 40.800 -0.000 0.000 1.009 24 D HN 0.281 nan 8.370 nan 0.000 0.507 25 R N 0.860 121.358 120.500 -0.004 0.000 2.459 25 R HA 0.517 4.858 4.340 0.002 0.000 0.281 25 R C -2.430 173.867 176.300 -0.005 0.000 1.050 25 R CA -1.385 54.717 56.100 0.002 0.000 1.055 25 R CB 0.184 30.488 30.300 0.005 0.000 1.045 25 R HN -0.148 nan 8.270 nan 0.000 0.495 26 P HA -0.030 nan 4.420 nan 0.000 0.271 26 P C -0.369 176.926 177.300 -0.008 0.000 1.244 26 P CA -0.430 62.669 63.100 -0.002 0.000 0.793 26 P CB 0.551 32.267 31.700 0.027 0.000 0.984 27 V N 0.765 120.662 119.914 -0.029 0.000 2.461 27 V HA 0.304 4.425 4.120 0.002 0.000 0.275 27 V C 0.882 177.022 176.094 0.078 0.000 1.047 27 V CA -0.383 61.914 62.300 -0.004 0.000 0.955 27 V CB 0.412 32.172 31.823 -0.105 0.000 0.988 27 V HN 0.688 nan 8.190 nan 0.000 0.471 28 A N 5.806 128.696 122.820 0.117 0.000 2.310 28 A HA 0.610 4.931 4.320 0.002 0.000 0.300 28 A C -0.368 177.344 177.584 0.214 0.000 1.269 28 A CA -0.271 51.848 52.037 0.137 0.000 0.909 28 A CB 0.145 19.211 19.000 0.109 0.000 1.144 28 A HN 0.676 nan 8.150 nan 0.000 0.540 29 V N 3.115 123.150 119.914 0.201 0.000 2.384 29 V HA 0.347 4.468 4.120 0.002 0.000 0.287 29 V C 0.290 176.498 176.094 0.190 0.000 1.020 29 V CA -0.415 62.038 62.300 0.254 0.000 0.850 29 V CB 1.528 33.483 31.823 0.221 0.000 0.987 29 V HN 0.824 nan 8.190 nan 0.000 0.436 30 S N 3.895 119.713 115.700 0.196 0.000 2.457 30 S HA 0.661 5.132 4.470 0.002 0.000 0.289 30 S C -0.267 174.418 174.600 0.142 0.000 1.163 30 S CA -0.472 57.811 58.200 0.139 0.000 1.078 30 S CB 1.541 64.810 63.200 0.114 0.000 0.987 30 S HN 0.482 nan 8.310 nan 0.000 0.482 31 V N 2.764 122.742 119.914 0.107 0.000 2.540 31 V HA 0.771 4.892 4.120 0.002 0.000 0.302 31 V C -0.233 175.900 176.094 0.066 0.000 1.035 31 V CA -0.510 61.846 62.300 0.092 0.000 0.873 31 V CB 1.945 33.811 31.823 0.072 0.000 0.992 31 V HN 0.807 nan 8.190 nan 0.000 0.428 32 S N 5.239 120.978 115.700 0.065 0.000 2.614 32 S HA 0.674 5.145 4.470 0.002 0.000 0.275 32 S C -1.283 173.342 174.600 0.042 0.000 1.161 32 S CA -0.571 57.660 58.200 0.051 0.000 0.969 32 S CB 0.854 64.098 63.200 0.073 0.000 1.059 32 S HN 0.569 nan 8.310 nan 0.000 0.482 33 L N 4.333 125.536 121.223 -0.033 0.000 2.307 33 L HA 0.642 4.983 4.340 0.002 0.000 0.282 33 L C -0.085 176.709 176.870 -0.128 0.000 1.051 33 L CA -0.874 53.885 54.840 -0.136 0.000 0.804 33 L CB 1.150 42.894 42.059 -0.524 0.000 1.197 33 L HN 0.446 nan 8.230 nan 0.000 0.431 34 K N 3.927 124.291 120.400 -0.059 0.000 2.478 34 K HA 0.356 4.677 4.320 0.002 0.000 0.236 34 K C -0.815 175.704 176.600 -0.136 0.000 1.021 34 K CA -0.463 55.824 56.287 -0.000 0.000 1.010 34 K CB 0.772 33.377 32.500 0.174 0.000 1.331 34 K HN 0.256 nan 8.250 nan 0.000 0.470 35 F N 3.174 123.160 119.950 0.060 0.000 2.571 35 F HA -0.076 4.452 4.527 0.002 0.000 0.390 35 F C 1.719 177.614 175.800 0.158 0.000 1.043 35 F CA 0.103 58.172 58.000 0.116 0.000 1.164 35 F CB 0.255 39.273 39.000 0.030 0.000 1.049 35 F HN 0.349 nan 8.300 nan 0.000 0.552 36 I N 1.385 122.018 120.570 0.106 0.000 3.339 36 I HA 0.082 4.254 4.170 0.002 0.000 0.285 36 I C 0.689 176.681 176.117 -0.210 0.000 1.201 36 I CA 0.728 61.939 61.300 -0.147 0.000 1.434 36 I CB -0.633 37.103 38.000 -0.441 0.000 1.152 36 I HN 0.523 nan 8.210 nan 0.000 0.443 37 N N 0.001 118.712 118.700 0.019 0.000 2.859 37 N HA 0.412 5.153 4.740 0.002 0.000 0.250 37 N C -1.636 174.025 175.510 0.252 0.000 1.341 37 N CA -0.377 52.595 53.050 -0.131 0.000 0.881 37 N CB 2.436 40.839 38.487 -0.141 0.000 1.516 37 N HN -0.159 nan 8.380 nan 0.000 0.503 38 I N 3.217 123.933 120.570 0.243 0.000 2.466 38 I HA 0.252 4.423 4.170 0.002 0.000 0.279 38 I C 1.125 177.328 176.117 0.143 0.000 1.033 38 I CA -0.333 61.035 61.300 0.114 0.000 1.123 38 I CB 1.510 39.458 38.000 -0.086 0.000 1.237 38 I HN 0.452 nan 8.210 nan 0.000 0.460 39 L N 3.387 124.670 121.223 0.102 0.000 2.071 39 L HA 0.171 4.512 4.340 0.002 0.000 0.201 39 L C 0.776 177.752 176.870 0.176 0.000 1.076 39 L CA 1.005 55.930 54.840 0.141 0.000 0.755 39 L CB -0.047 42.067 42.059 0.092 0.000 0.915 39 L HN 0.492 nan 8.230 nan 0.000 0.445 40 E N -0.660 119.599 120.200 0.099 0.000 2.227 40 E HA 0.587 4.938 4.350 0.002 0.000 0.268 40 E C -1.472 175.151 176.600 0.038 0.000 0.907 40 E CA -0.416 56.050 56.400 0.110 0.000 0.786 40 E CB 2.367 32.116 29.700 0.081 0.000 1.191 40 E HN -0.206 nan 8.360 nan 0.000 0.411 41 V N 4.084 124.055 119.914 0.095 0.000 2.752 41 V HA 0.374 4.495 4.120 0.002 0.000 0.302 41 V C -1.153 175.022 176.094 0.135 0.000 1.133 41 V CA -0.994 61.344 62.300 0.063 0.000 0.919 41 V CB 2.135 33.938 31.823 -0.034 0.000 1.026 41 V HN 0.673 nan 8.190 nan 0.000 0.429 42 N N 2.677 121.439 118.700 0.104 0.000 2.483 42 N HA 0.322 5.063 4.740 0.002 0.000 0.267 42 N C 0.534 176.094 175.510 0.083 0.000 0.998 42 N CA -0.326 52.781 53.050 0.095 0.000 0.918 42 N CB 2.389 40.920 38.487 0.074 0.000 1.215 42 N HN 0.687 nan 8.380 nan 0.000 0.500 43 E N 2.608 122.857 120.200 0.081 0.000 2.204 43 E HA -0.036 4.315 4.350 0.002 0.000 0.194 43 E C 1.548 178.174 176.600 0.044 0.000 0.989 43 E CA 0.970 57.406 56.400 0.059 0.000 0.824 43 E CB 0.320 30.053 29.700 0.055 0.000 0.756 43 E HN 0.618 nan 8.360 nan 0.000 0.477 44 I N 0.522 121.119 120.570 0.045 0.000 2.400 44 I HA -0.119 4.052 4.170 0.002 0.000 0.248 44 I C 2.228 178.367 176.117 0.036 0.000 1.109 44 I CA 1.677 62.999 61.300 0.036 0.000 1.425 44 I CB -1.413 36.607 38.000 0.035 0.000 1.094 44 I HN 0.227 nan 8.210 nan 0.000 0.425 45 T N -2.675 111.905 114.554 0.043 0.000 3.065 45 T HA 0.080 4.431 4.350 0.002 0.000 0.252 45 T C 0.768 175.498 174.700 0.050 0.000 1.099 45 T CA -0.077 62.049 62.100 0.043 0.000 1.063 45 T CB -0.173 68.721 68.868 0.043 0.000 0.948 45 T HN 0.211 nan 8.240 nan 0.000 0.506 46 N N 2.255 120.988 118.700 0.055 0.000 2.746 46 N HA -0.119 4.622 4.740 0.002 0.000 0.250 46 N C -1.097 174.461 175.510 0.080 0.000 1.055 46 N CA 0.803 53.890 53.050 0.063 0.000 0.699 46 N CB -1.203 37.316 38.487 0.054 0.000 0.919 46 N HN 0.770 nan 8.380 nan 0.000 0.548 47 E N -0.652 119.598 120.200 0.083 0.000 2.293 47 E HA 0.668 5.019 4.350 0.002 0.000 0.270 47 E C -0.148 176.509 176.600 0.095 0.000 0.879 47 E CA -1.047 55.408 56.400 0.093 0.000 0.756 47 E CB 2.439 32.181 29.700 0.069 0.000 1.208 47 E HN 0.126 nan 8.360 nan 0.000 0.428 48 V N -1.152 118.832 119.914 0.117 0.000 2.876 48 V HA 0.590 4.711 4.120 0.002 0.000 0.312 48 V C -1.089 175.074 176.094 0.115 0.000 1.085 48 V CA -0.948 61.399 62.300 0.079 0.000 0.945 48 V CB 2.104 33.940 31.823 0.022 0.000 1.017 48 V HN 0.604 nan 8.190 nan 0.000 0.428 49 D N 2.315 122.756 120.400 0.068 0.000 2.414 49 D HA 0.659 5.300 4.640 0.002 0.000 0.232 49 D C -0.505 175.870 176.300 0.125 0.000 1.070 49 D CA 0.019 54.073 54.000 0.089 0.000 0.839 49 D CB 1.632 42.465 40.800 0.055 0.000 1.079 49 D HN 0.618 nan 8.370 nan 0.000 0.521 50 V N 2.942 123.010 119.914 0.255 0.000 2.994 50 V HA 0.628 4.749 4.120 0.002 0.000 0.318 50 V C -0.175 176.116 176.094 0.330 0.000 1.085 50 V CA -0.892 61.602 62.300 0.324 0.000 0.998 50 V CB 2.223 34.339 31.823 0.489 0.000 1.063 50 V HN 0.332 nan 8.190 nan 0.000 0.447 51 V N 3.054 123.149 119.914 0.301 0.000 2.525 51 V HA 0.673 4.794 4.120 0.002 0.000 0.299 51 V C -0.913 175.272 176.094 0.153 0.000 1.034 51 V CA -0.406 61.969 62.300 0.125 0.000 0.863 51 V CB 1.209 33.056 31.823 0.039 0.000 0.999 51 V HN 0.807 nan 8.190 nan 0.000 0.423 52 F N 1.750 121.663 119.950 -0.062 0.000 2.662 52 F HA 0.817 5.345 4.527 0.001 0.000 0.312 52 F C -1.847 173.957 175.800 0.006 0.000 1.113 52 F CA -1.500 56.369 58.000 -0.218 0.000 0.951 52 F CB 1.422 40.113 39.000 -0.514 0.000 1.344 52 F HN 0.309 nan 8.300 nan 0.000 0.462 53 W N 2.732 124.022 121.300 -0.017 0.000 2.283 53 W HA 0.411 5.072 4.660 0.002 0.000 0.317 53 W C -0.209 176.322 176.519 0.020 0.000 1.042 53 W CA -1.047 56.247 57.345 -0.085 0.000 1.348 53 W CB 1.185 30.596 29.460 -0.083 0.000 1.216 53 W HN 0.714 nan 8.180 nan 0.000 0.404 54 Q N 3.012 122.944 119.800 0.219 0.000 2.452 54 Q HA 0.032 4.373 4.340 0.002 0.000 0.230 54 Q C 0.225 176.265 176.000 0.067 0.000 1.180 54 Q CA -0.026 55.895 55.803 0.197 0.000 0.914 54 Q CB 0.427 29.299 28.738 0.224 0.000 1.408 54 Q HN 0.448 nan 8.270 nan 0.000 0.520 55 Q N 3.002 122.860 119.800 0.097 0.000 2.325 55 Q HA 0.100 4.441 4.340 0.002 0.000 0.256 55 Q C -1.112 174.945 176.000 0.095 0.000 1.142 55 Q CA 0.218 56.064 55.803 0.073 0.000 0.902 55 Q CB 0.570 29.367 28.738 0.098 0.000 1.350 55 Q HN 0.457 nan 8.270 nan 0.000 0.449 56 T N 3.146 117.771 114.554 0.119 0.000 2.823 56 T HA 0.517 4.868 4.350 0.002 0.000 0.279 56 T C -0.560 174.293 174.700 0.255 0.000 0.998 56 T CA -0.542 61.697 62.100 0.231 0.000 0.994 56 T CB 1.811 70.877 68.868 0.330 0.000 0.960 56 T HN 0.424 nan 8.240 nan 0.000 0.448 57 T N 2.949 117.676 114.554 0.289 0.000 2.909 57 T HA 0.738 5.089 4.350 0.002 0.000 0.299 57 T C -1.611 173.311 174.700 0.370 0.000 1.073 57 T CA -0.796 61.407 62.100 0.171 0.000 0.999 57 T CB 1.167 70.080 68.868 0.074 0.000 1.098 57 T HN 0.821 nan 8.240 nan 0.000 0.477 58 W N 0.623 121.988 121.300 0.108 0.000 3.064 58 W HA 0.728 5.389 4.660 0.002 0.000 0.328 58 W C -1.639 174.945 176.519 0.108 0.000 1.210 58 W CA -0.829 56.590 57.345 0.125 0.000 1.178 58 W CB 0.474 30.058 29.460 0.208 0.000 1.416 58 W HN 0.606 nan 8.180 nan 0.000 0.568 59 S N 0.998 116.841 115.700 0.240 0.000 2.578 59 S HA 0.543 5.014 4.470 0.002 0.000 0.301 59 S C -1.672 173.079 174.600 0.253 0.000 1.091 59 S CA -0.383 57.876 58.200 0.098 0.000 1.032 59 S CB 1.214 64.452 63.200 0.064 0.000 1.064 59 S HN 0.532 nan 8.310 nan 0.000 0.508 60 D N 1.916 122.406 120.400 0.150 0.000 2.330 60 D HA 0.314 4.955 4.640 0.002 0.000 0.249 60 D C 0.813 177.172 176.300 0.098 0.000 1.306 60 D CA -0.439 53.673 54.000 0.185 0.000 0.956 60 D CB 0.618 41.600 40.800 0.303 0.000 1.261 60 D HN 0.369 nan 8.370 nan 0.000 0.544 61 R N 0.446 120.982 120.500 0.061 0.000 2.127 61 R HA -0.092 4.249 4.340 0.002 0.000 0.238 61 R C 1.866 178.197 176.300 0.052 0.000 1.134 61 R CA 1.511 57.634 56.100 0.038 0.000 0.975 61 R CB -1.229 29.083 30.300 0.020 0.000 0.865 61 R HN 0.537 nan 8.270 nan 0.000 0.447 62 T N -1.711 112.878 114.554 0.059 0.000 3.051 62 T HA 0.007 4.358 4.350 0.002 0.000 0.269 62 T C 1.712 176.468 174.700 0.093 0.000 1.127 62 T CA 0.715 62.852 62.100 0.062 0.000 1.107 62 T CB -0.134 68.763 68.868 0.048 0.000 0.898 62 T HN 0.180 nan 8.240 nan 0.000 0.517 63 L N 0.318 121.614 121.223 0.122 0.000 2.640 63 L HA 0.505 4.846 4.340 0.002 0.000 0.230 63 L C 1.660 178.691 176.870 0.267 0.000 1.123 63 L CA -0.442 54.505 54.840 0.178 0.000 0.900 63 L CB -0.432 41.739 42.059 0.186 0.000 1.146 63 L HN 0.272 nan 8.230 nan 0.000 0.484 64 A N 0.976 123.894 122.820 0.164 0.000 2.492 64 A HA 0.242 4.563 4.320 0.002 0.000 0.236 64 A C -0.797 176.948 177.584 0.268 0.000 1.078 64 A CA 0.289 52.390 52.037 0.107 0.000 0.773 64 A CB -0.050 18.954 19.000 0.008 0.000 1.023 64 A HN 0.437 nan 8.150 nan 0.000 0.504 65 W N 0.597 121.900 121.300 0.004 0.000 3.464 65 W HA 0.445 5.106 4.660 0.002 0.000 0.292 65 W C -1.302 175.218 176.519 0.001 0.000 1.262 65 W CA -0.746 56.605 57.345 0.009 0.000 1.202 65 W CB 0.594 30.064 29.460 0.016 0.000 1.334 65 W HN 0.700 nan 8.180 nan 0.000 0.561 66 D N 2.603 123.114 120.400 0.186 0.000 2.342 66 D HA 0.050 4.691 4.640 0.002 0.000 0.260 66 D C 0.761 177.156 176.300 0.159 0.000 1.278 66 D CA 0.953 54.993 54.000 0.065 0.000 0.910 66 D CB 1.124 41.975 40.800 0.086 0.000 1.079 66 D HN 0.525 nan 8.370 nan 0.000 0.496 67 S N 1.613 117.277 115.700 -0.059 0.000 2.582 67 S HA -0.049 4.422 4.470 0.002 0.000 0.234 67 S C 1.718 176.299 174.600 -0.031 0.000 0.961 67 S CA 0.147 58.384 58.200 0.062 0.000 0.953 67 S CB 0.017 63.170 63.200 -0.078 0.000 0.800 67 S HN 0.417 nan 8.310 nan 0.000 0.471 68 S N 1.343 116.965 115.700 -0.130 0.000 2.420 68 S HA -0.149 4.322 4.470 0.002 0.000 0.237 68 S C 0.739 174.992 174.600 -0.579 0.000 1.023 68 S CA 0.801 58.782 58.200 -0.365 0.000 0.991 68 S CB -0.684 62.242 63.200 -0.457 0.000 0.792 68 S HN 0.780 nan 8.310 nan 0.000 0.488 69 H N 0.826 119.937 119.070 0.067 0.000 2.901 69 H HA 0.545 5.102 4.556 0.002 0.000 0.227 69 H C -0.144 175.232 175.328 0.080 0.000 1.390 69 H CA 0.198 56.282 56.048 0.060 0.000 1.120 69 H CB 0.069 29.858 29.762 0.045 0.000 2.131 69 H HN 0.561 nan 8.280 nan 0.000 0.549 70 S N -0.599 115.202 115.700 0.167 0.000 2.611 70 S HA 0.399 4.870 4.470 0.002 0.000 0.270 70 S C -3.390 171.330 174.600 0.200 0.000 1.131 70 S CA -1.349 56.956 58.200 0.175 0.000 0.826 70 S CB 2.291 65.612 63.200 0.201 0.000 1.095 70 S HN -0.134 nan 8.310 nan 0.000 0.461 71 P HA 0.166 nan 4.420 nan 0.000 0.264 71 P C 0.073 177.595 177.300 0.370 0.000 1.193 71 P CA 0.079 63.301 63.100 0.202 0.000 0.763 71 P CB 0.231 32.019 31.700 0.147 0.000 0.810 72 D N 2.325 122.853 120.400 0.212 0.000 2.328 72 D HA -0.022 4.619 4.640 0.002 0.000 0.226 72 D C 0.074 176.450 176.300 0.127 0.000 1.066 72 D CA 0.426 54.475 54.000 0.081 0.000 0.861 72 D CB 0.447 41.201 40.800 -0.076 0.000 0.912 72 D HN 0.453 nan 8.370 nan 0.000 0.521 73 Q N 0.043 120.031 119.800 0.313 0.000 2.386 73 Q HA 0.448 4.789 4.340 0.002 0.000 0.274 73 Q C -1.484 174.659 176.000 0.239 0.000 1.011 73 Q CA -0.890 55.080 55.803 0.277 0.000 0.867 73 Q CB 3.351 32.152 28.738 0.105 0.000 1.409 73 Q HN 0.101 nan 8.270 nan 0.000 0.395 74 V N -1.780 118.257 119.914 0.205 0.000 3.087 74 V HA 0.699 4.820 4.120 0.002 0.000 0.306 74 V C -0.739 175.384 176.094 0.049 0.000 1.187 74 V CA -0.812 61.536 62.300 0.079 0.000 0.999 74 V CB 2.170 33.989 31.823 -0.007 0.000 1.049 74 V HN 0.663 nan 8.190 nan 0.000 0.431 75 S N 1.999 117.709 115.700 0.016 0.000 2.465 75 S HA 0.747 5.218 4.470 0.002 0.000 0.279 75 S C -0.255 174.342 174.600 -0.007 0.000 1.201 75 S CA -0.462 57.741 58.200 0.005 0.000 1.053 75 S CB 1.106 64.304 63.200 -0.004 0.000 0.953 75 S HN 0.858 nan 8.310 nan 0.000 0.488 76 V N 5.307 125.216 119.914 -0.008 0.000 2.656 76 V HA 0.407 4.528 4.120 0.002 0.000 0.307 76 V C -2.561 173.512 176.094 -0.036 0.000 1.051 76 V CA -2.551 59.738 62.300 -0.019 0.000 0.893 76 V CB 1.632 33.449 31.823 -0.010 0.000 0.999 76 V HN 0.545 nan 8.190 nan 0.000 0.426 77 P HA 0.144 nan 4.420 nan 0.000 0.263 77 P C 1.201 178.446 177.300 -0.092 0.000 1.195 77 P CA 0.003 63.068 63.100 -0.059 0.000 0.762 77 P CB 0.317 31.991 31.700 -0.043 0.000 0.799 78 I N 0.976 121.444 120.570 -0.171 0.000 2.953 78 I HA -0.199 3.972 4.170 0.002 0.000 0.271 78 I C 1.080 177.111 176.117 -0.142 0.000 1.286 78 I CA 1.453 62.613 61.300 -0.234 0.000 1.449 78 I CB -0.744 36.963 38.000 -0.489 0.000 1.086 78 I HN 0.156 nan 8.210 nan 0.000 0.483 79 S N -0.750 114.893 115.700 -0.094 0.000 2.593 79 S HA 0.148 4.619 4.470 0.002 0.000 0.217 79 S C 1.459 176.039 174.600 -0.034 0.000 0.966 79 S CA 0.193 58.355 58.200 -0.063 0.000 0.914 79 S CB 0.011 63.182 63.200 -0.050 0.000 0.776 79 S HN 0.434 nan 8.310 nan 0.000 0.523 80 S N 0.968 116.652 115.700 -0.027 0.000 2.568 80 S HA 0.511 4.982 4.470 0.002 0.000 0.232 80 S C -0.127 174.491 174.600 0.030 0.000 0.975 80 S CA -0.483 57.715 58.200 -0.005 0.000 0.949 80 S CB -0.098 63.093 63.200 -0.015 0.000 0.829 80 S HN 0.414 nan 8.310 nan 0.000 0.479 81 L N -0.488 120.761 121.223 0.044 0.000 2.415 81 L HA 0.604 4.945 4.340 0.002 0.000 0.256 81 L C -0.905 176.049 176.870 0.140 0.000 1.010 81 L CA -1.092 53.827 54.840 0.132 0.000 0.826 81 L CB 1.163 43.325 42.059 0.172 0.000 1.405 81 L HN 0.277 nan 8.230 nan 0.000 0.410 82 W N 1.857 123.191 121.300 0.057 0.000 2.251 82 W HA 0.621 5.282 4.660 0.002 0.000 0.329 82 W C -1.272 175.179 176.519 -0.113 0.000 1.234 82 W CA -0.174 57.148 57.345 -0.038 0.000 1.228 82 W CB 0.954 30.378 29.460 -0.060 0.000 1.135 82 W HN 0.140 nan 8.180 nan 0.000 0.576 83 V N 7.054 126.095 119.914 -1.455 0.000 2.841 83 V HA 0.336 4.458 4.120 0.002 0.000 0.310 83 V C -1.992 172.825 176.094 -2.127 0.000 1.090 83 V CA -2.227 59.129 62.300 -1.573 0.000 0.930 83 V CB 2.132 33.527 31.823 -0.712 0.000 1.014 83 V HN 0.479 nan 8.190 nan 0.000 0.425 84 P HA 0.088 nan 4.420 nan 0.000 0.265 84 P C -0.420 176.585 177.300 -0.492 0.000 1.193 84 P CA -0.034 62.440 63.100 -1.044 0.000 0.765 84 P CB 0.286 31.643 31.700 -0.571 0.000 0.823 85 D N 4.165 124.444 120.400 -0.202 0.000 3.085 85 D HA 0.018 4.659 4.640 0.002 0.000 0.243 85 D C -0.008 176.358 176.300 0.109 0.000 1.232 85 D CA -0.005 53.992 54.000 -0.005 0.000 0.913 85 D CB -0.524 40.378 40.800 0.170 0.000 1.108 85 D HN 0.269 nan 8.370 nan 0.000 0.468 86 L N 0.306 121.554 121.223 0.040 0.000 2.461 86 L HA 0.418 4.759 4.340 0.002 0.000 0.272 86 L C 0.655 177.582 176.870 0.095 0.000 1.197 86 L CA -0.206 54.689 54.840 0.091 0.000 0.836 86 L CB 0.626 42.716 42.059 0.051 0.000 1.105 86 L HN 0.251 nan 8.230 nan 0.000 0.477 87 A N 1.916 124.810 122.820 0.123 0.000 2.572 87 A HA 0.791 5.112 4.320 0.002 0.000 0.295 87 A C -0.888 176.735 177.584 0.064 0.000 1.072 87 A CA -0.505 51.590 52.037 0.095 0.000 0.691 87 A CB 1.654 20.732 19.000 0.130 0.000 1.291 87 A HN 0.732 nan 8.150 nan 0.000 0.404 88 A N 0.770 123.658 122.820 0.113 0.000 2.260 88 A HA 0.565 4.886 4.320 0.002 0.000 0.312 88 A C 0.216 177.968 177.584 0.280 0.000 1.321 88 A CA -0.458 51.678 52.037 0.165 0.000 0.928 88 A CB -0.535 18.713 19.000 0.414 0.000 1.158 88 A HN 0.874 nan 8.150 nan 0.000 0.542 89 Y N 1.907 122.341 120.300 0.223 0.000 2.315 89 Y HA -0.221 4.330 4.550 0.002 0.000 0.288 89 Y C 1.844 177.864 175.900 0.200 0.000 1.154 89 Y CA 1.075 59.318 58.100 0.238 0.000 1.229 89 Y CB 0.112 38.714 38.460 0.236 0.000 0.980 89 Y HN 0.844 nan 8.280 nan 0.000 0.540 90 N N 0.342 119.262 118.700 0.366 0.000 2.273 90 N HA 0.187 4.928 4.740 0.002 0.000 0.231 90 N C -0.308 175.397 175.510 0.325 0.000 1.134 90 N CA 0.093 53.323 53.050 0.300 0.000 0.856 90 N CB 0.097 38.735 38.487 0.253 0.000 1.068 90 N HN 0.005 nan 8.380 nan 0.000 0.510 91 A N 1.389 124.375 122.820 0.277 0.000 2.409 91 A HA 0.398 4.719 4.320 0.002 0.000 0.262 91 A C 1.108 178.664 177.584 -0.047 0.000 1.113 91 A CA -0.657 51.389 52.037 0.015 0.000 0.790 91 A CB -0.150 18.799 19.000 -0.085 0.000 1.046 91 A HN 0.510 nan 8.150 nan 0.000 0.496 92 I N 0.787 121.290 120.570 -0.113 0.000 3.914 92 I HA 0.354 4.525 4.170 0.002 0.000 0.333 92 I C 0.257 176.313 176.117 -0.101 0.000 1.449 92 I CA 0.226 61.487 61.300 -0.065 0.000 1.135 92 I CB -0.314 37.674 38.000 -0.020 0.000 1.073 92 I HN 0.461 nan 8.210 nan 0.000 0.401 93 S N 0.949 116.553 115.700 -0.159 0.000 2.547 93 S HA 0.401 4.872 4.470 0.002 0.000 0.270 93 S C -0.736 173.770 174.600 -0.157 0.000 1.150 93 S CA -0.997 57.117 58.200 -0.142 0.000 0.850 93 S CB 1.680 64.794 63.200 -0.144 0.000 1.118 93 S HN 0.399 nan 8.310 nan 0.000 0.461 94 K N 1.714 122.043 120.400 -0.119 0.000 2.326 94 K HA 0.399 4.720 4.320 0.002 0.000 0.275 94 K C -2.410 174.126 176.600 -0.107 0.000 1.018 94 K CA -1.230 54.990 56.287 -0.111 0.000 0.962 94 K CB -0.298 32.147 32.500 -0.091 0.000 0.953 94 K HN 0.488 nan 8.250 nan 0.000 0.475 95 P HA -0.063 nan 4.420 nan 0.000 0.265 95 P C -1.060 176.195 177.300 -0.074 0.000 1.193 95 P CA 0.312 63.369 63.100 -0.071 0.000 0.765 95 P CB 0.626 32.308 31.700 -0.031 0.000 0.823 96 E N 2.646 122.794 120.200 -0.087 0.000 2.149 96 E HA 0.276 4.627 4.350 0.002 0.000 0.255 96 E C -0.829 175.716 176.600 -0.091 0.000 0.888 96 E CA -0.818 55.536 56.400 -0.077 0.000 0.742 96 E CB 0.840 30.499 29.700 -0.069 0.000 1.164 96 E HN 0.155 nan 8.360 nan 0.000 0.422 97 V N 6.787 126.658 119.914 -0.072 0.000 2.439 97 V HA 0.025 4.146 4.120 0.002 0.000 0.271 97 V C 1.217 177.273 176.094 -0.062 0.000 1.040 97 V CA 0.154 62.409 62.300 -0.076 0.000 1.002 97 V CB 0.642 32.444 31.823 -0.034 0.000 1.000 97 V HN 0.777 nan 8.190 nan 0.000 0.477 98 L N 3.886 125.065 121.223 -0.074 0.000 2.558 98 L HA 0.118 4.459 4.340 0.002 0.000 0.225 98 L C 1.223 178.061 176.870 -0.053 0.000 1.128 98 L CA 0.357 55.165 54.840 -0.052 0.000 0.868 98 L CB -0.352 41.683 42.059 -0.040 0.000 1.006 98 L HN 0.845 nan 8.230 nan 0.000 0.454 99 T N -3.656 110.856 114.554 -0.070 0.000 2.950 99 T HA 0.547 4.898 4.350 0.002 0.000 0.288 99 T C -2.600 172.076 174.700 -0.040 0.000 1.035 99 T CA -2.193 59.861 62.100 -0.077 0.000 1.028 99 T CB 1.296 70.078 68.868 -0.143 0.000 1.109 99 T HN -0.282 nan 8.240 nan 0.000 0.514 100 P HA 0.141 nan 4.420 nan 0.000 0.262 100 P C -0.481 176.842 177.300 0.039 0.000 1.182 100 P CA -0.042 63.053 63.100 -0.009 0.000 0.761 100 P CB 0.126 31.812 31.700 -0.022 0.000 0.795 101 Q N 2.489 122.320 119.800 0.052 0.000 3.184 101 Q HA 0.225 4.567 4.340 0.002 0.000 0.288 101 Q C -0.423 175.602 176.000 0.041 0.000 1.412 101 Q CA 0.020 55.889 55.803 0.111 0.000 0.991 101 Q CB -0.293 28.479 28.738 0.057 0.000 1.688 101 Q HN 0.402 nan 8.270 nan 0.000 0.554 102 L N 0.272 121.557 121.223 0.102 0.000 2.346 102 L HA 0.837 5.178 4.340 0.002 0.000 0.274 102 L C -0.227 176.702 176.870 0.098 0.000 1.007 102 L CA -1.092 53.770 54.840 0.036 0.000 0.818 102 L CB 1.620 43.690 42.059 0.018 0.000 1.284 102 L HN 0.258 nan 8.230 nan 0.000 0.424 103 A N 2.115 124.939 122.820 0.007 0.000 2.330 103 A HA 0.832 5.153 4.320 0.002 0.000 0.329 103 A C -0.770 176.822 177.584 0.014 0.000 1.135 103 A CA -0.617 51.445 52.037 0.041 0.000 0.817 103 A CB 1.548 20.515 19.000 -0.055 0.000 1.269 103 A HN 0.674 nan 8.150 nan 0.000 0.469 104 R N 0.511 121.009 120.500 -0.002 0.000 2.295 104 R HA 0.559 4.900 4.340 0.002 0.000 0.324 104 R C -1.593 174.689 176.300 -0.029 0.000 0.968 104 R CA -0.141 55.954 56.100 -0.008 0.000 0.837 104 R CB 0.896 31.185 30.300 -0.019 0.000 1.133 104 R HN 0.436 nan 8.270 nan 0.000 0.450 105 V N 5.505 125.439 119.914 0.034 0.000 2.417 105 V HA 0.420 4.541 4.120 0.002 0.000 0.291 105 V C -0.248 175.921 176.094 0.126 0.000 1.024 105 V CA -0.915 61.423 62.300 0.064 0.000 0.861 105 V CB 1.767 33.686 31.823 0.161 0.000 0.985 105 V HN 0.486 nan 8.190 nan 0.000 0.436 106 V N 4.024 123.925 119.914 -0.021 0.000 2.567 106 V HA 0.189 4.310 4.120 0.002 0.000 0.289 106 V C 1.586 177.413 176.094 -0.446 0.000 1.049 106 V CA 0.415 62.626 62.300 -0.148 0.000 0.969 106 V CB 1.638 33.369 31.823 -0.153 0.000 0.995 106 V HN 1.099 nan 8.190 nan 0.000 0.471 107 S N 2.140 117.272 115.700 -0.948 0.000 2.441 107 S HA -0.239 4.232 4.470 0.002 0.000 0.242 107 S C 1.181 175.294 174.600 -0.810 0.000 1.018 107 S CA 1.674 58.846 58.200 -1.713 0.000 0.988 107 S CB -0.489 61.794 63.200 -1.527 0.000 0.778 107 S HN 0.974 nan 8.310 nan 0.000 0.498 108 D N 0.241 120.370 120.400 -0.452 0.000 2.319 108 D HA 0.234 4.875 4.640 0.002 0.000 0.230 108 D C 1.392 177.596 176.300 -0.160 0.000 1.094 108 D CA 0.571 54.419 54.000 -0.254 0.000 0.856 108 D CB -0.559 40.129 40.800 -0.186 0.000 0.915 108 D HN 0.624 nan 8.370 nan 0.000 0.517 109 G N 0.059 108.767 108.800 -0.152 0.000 2.199 109 G HA2 -0.275 3.686 3.960 0.002 0.000 0.254 109 G HA3 -0.275 3.686 3.960 0.002 0.000 0.254 109 G C 0.123 174.979 174.900 -0.074 0.000 0.982 109 G CA -0.045 45.025 45.100 -0.049 0.000 0.632 109 G HN 0.369 nan 8.290 nan 0.000 0.529 110 E N 0.249 120.375 120.200 -0.123 0.000 2.414 110 E HA 0.418 4.769 4.350 0.002 0.000 0.263 110 E C 0.232 176.680 176.600 -0.254 0.000 1.000 110 E CA 0.177 56.477 56.400 -0.167 0.000 0.914 110 E CB 1.622 31.239 29.700 -0.138 0.000 0.948 110 E HN 0.324 nan 8.360 nan 0.000 0.444 111 V N 4.289 123.913 119.914 -0.483 0.000 2.588 111 V HA 0.340 4.461 4.120 0.002 0.000 0.304 111 V C -0.577 175.099 176.094 -0.696 0.000 1.042 111 V CA -0.951 60.929 62.300 -0.701 0.000 0.877 111 V CB 1.808 32.879 31.823 -1.254 0.000 0.996 111 V HN 0.424 nan 8.190 nan 0.000 0.425 112 L N 5.393 126.381 121.223 -0.391 0.000 2.376 112 L HA 0.676 5.017 4.340 0.002 0.000 0.275 112 L C -1.704 175.151 176.870 -0.025 0.000 0.987 112 L CA -0.385 54.341 54.840 -0.190 0.000 0.828 112 L CB 1.545 43.545 42.059 -0.098 0.000 1.249 112 L HN 0.644 nan 8.230 nan 0.000 0.409 113 Y N 6.133 126.379 120.300 -0.089 0.000 2.326 113 Y HA 0.635 5.186 4.550 0.002 0.000 0.329 113 Y C -1.129 174.785 175.900 0.023 0.000 0.973 113 Y CA -1.301 56.803 58.100 0.006 0.000 1.162 113 Y CB 1.768 40.321 38.460 0.154 0.000 1.147 113 Y HN 0.704 nan 8.280 nan 0.000 0.456 114 M N 10.316 129.723 119.600 -0.322 0.000 2.126 114 M HA 0.322 4.803 4.480 0.002 0.000 0.217 114 M C -2.902 173.096 176.300 -0.504 0.000 0.873 114 M CA -1.654 53.429 55.300 -0.361 0.000 0.707 114 M CB 0.965 33.440 32.600 -0.209 0.000 1.515 114 M HN 0.419 nan 8.290 nan 0.000 0.369 115 P HA 0.193 nan 4.420 nan 0.000 0.281 115 P C -0.772 176.343 177.300 -0.308 0.000 1.249 115 P CA -0.232 62.567 63.100 -0.501 0.000 0.810 115 P CB 1.510 32.874 31.700 -0.560 0.000 1.008 116 S N 2.143 117.703 115.700 -0.234 0.000 2.475 116 S HA 0.516 4.987 4.470 0.002 0.000 0.281 116 S C -0.222 174.256 174.600 -0.202 0.000 1.198 116 S CA -0.686 57.481 58.200 -0.054 0.000 1.063 116 S CB -0.590 62.637 63.200 0.045 0.000 0.972 116 S HN 0.279 nan 8.310 nan 0.000 0.486 117 I N 4.064 124.371 120.570 -0.439 0.000 2.646 117 I HA 0.537 4.708 4.170 0.002 0.000 0.299 117 I C -0.004 175.808 176.117 -0.510 0.000 1.036 117 I CA -0.871 60.108 61.300 -0.534 0.000 1.074 117 I CB 2.211 39.760 38.000 -0.751 0.000 1.258 117 I HN 0.539 nan 8.210 nan 0.000 0.430 118 R N 5.048 125.403 120.500 -0.241 0.000 2.437 118 R HA 0.581 4.922 4.340 0.002 0.000 0.310 118 R C -1.253 175.012 176.300 -0.059 0.000 0.955 118 R CA -0.376 55.666 56.100 -0.096 0.000 0.851 118 R CB 1.669 31.939 30.300 -0.051 0.000 1.161 118 R HN 0.751 nan 8.270 nan 0.000 0.446 119 Q N 3.035 122.859 119.800 0.040 0.000 2.435 119 Q HA 0.331 4.672 4.340 0.002 0.000 0.282 119 Q C -1.707 174.115 176.000 -0.296 0.000 1.020 119 Q CA -0.953 54.758 55.803 -0.154 0.000 0.820 119 Q CB 2.146 30.776 28.738 -0.180 0.000 1.436 119 Q HN 0.608 nan 8.270 nan 0.000 0.395 120 R N 2.074 122.290 120.500 -0.473 0.000 2.460 120 R HA 0.630 4.972 4.340 0.002 0.000 0.303 120 R C -1.451 174.491 176.300 -0.595 0.000 0.968 120 R CA -0.091 55.813 56.100 -0.327 0.000 0.889 120 R CB 0.761 30.976 30.300 -0.142 0.000 1.123 120 R HN 0.481 nan 8.270 nan 0.000 0.455 121 F N 0.151 120.132 119.950 0.051 0.000 2.640 121 F HA 0.389 4.917 4.527 0.002 0.000 0.324 121 F C 0.149 175.976 175.800 0.045 0.000 1.077 121 F CA -0.963 57.066 58.000 0.049 0.000 0.965 121 F CB 2.206 41.234 39.000 0.047 0.000 1.351 121 F HN 0.310 nan 8.300 nan 0.000 0.487 122 S N 1.363 117.219 115.700 0.261 0.000 2.438 122 S HA 0.781 5.252 4.470 0.002 0.000 0.316 122 S C -0.808 173.883 174.600 0.153 0.000 1.084 122 S CA -0.347 57.950 58.200 0.162 0.000 1.107 122 S CB -0.214 63.061 63.200 0.124 0.000 0.981 122 S HN 0.868 nan 8.310 nan 0.000 0.466 123 c N 2.271 120.943 118.600 0.120 0.000 3.284 123 c HA 0.576 5.147 4.570 0.002 0.000 0.348 123 c C -0.838 173.294 174.090 0.070 0.000 1.448 123 c CA -1.026 55.356 56.329 0.088 0.000 1.223 123 c CB 0.586 43.141 42.510 0.075 0.000 1.588 123 c HN 0.630 nan 8.230 nan 0.000 0.451 124 D N 0.789 121.218 120.400 0.047 0.000 2.346 124 D HA 0.321 4.962 4.640 0.002 0.000 0.260 124 D C 0.728 177.036 176.300 0.014 0.000 1.252 124 D CA 0.414 54.429 54.000 0.024 0.000 0.895 124 D CB 1.276 42.078 40.800 0.002 0.000 1.097 124 D HN 0.474 nan 8.370 nan 0.000 0.489 125 V N 2.696 122.619 119.914 0.014 0.000 3.621 125 V HA -0.038 4.083 4.120 0.002 0.000 0.285 125 V C 0.999 177.057 176.094 -0.060 0.000 1.346 125 V CA 0.072 62.366 62.300 -0.010 0.000 1.104 125 V CB -0.176 31.677 31.823 0.050 0.000 0.913 125 V HN 0.574 nan 8.190 nan 0.000 0.432 126 S N 1.091 116.765 115.700 -0.044 0.000 2.560 126 S HA 0.390 4.861 4.470 0.002 0.000 0.284 126 S C 1.377 175.926 174.600 -0.084 0.000 1.327 126 S CA 0.485 58.657 58.200 -0.047 0.000 1.055 126 S CB 0.792 63.974 63.200 -0.029 0.000 0.868 126 S HN 1.292 nan 8.310 nan 0.000 0.506 127 G N 0.917 109.674 108.800 -0.072 0.000 2.184 127 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 127 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 127 G C 0.591 175.413 174.900 -0.130 0.000 0.975 127 G CA 0.190 45.237 45.100 -0.088 0.000 0.642 127 G HN 1.471 nan 8.290 nan 0.000 0.536 128 V N 0.342 120.162 119.914 -0.157 0.000 3.026 128 V HA -0.010 4.111 4.120 0.002 0.000 0.265 128 V C 1.624 177.675 176.094 -0.072 0.000 1.121 128 V CA 2.651 64.819 62.300 -0.219 0.000 1.142 128 V CB -0.139 31.566 31.823 -0.197 0.000 0.730 128 V HN 0.500 nan 8.190 nan 0.000 0.503 129 D N -0.034 120.344 120.400 -0.037 0.000 2.395 129 D HA 0.124 4.765 4.640 0.002 0.000 0.213 129 D C 0.932 177.215 176.300 -0.028 0.000 1.110 129 D CA 0.694 54.687 54.000 -0.012 0.000 0.835 129 D CB 0.505 41.307 40.800 0.004 0.000 0.965 129 D HN 0.662 nan 8.370 nan 0.000 0.505 130 T N -2.235 112.291 114.554 -0.048 0.000 2.936 130 T HA 0.288 4.639 4.350 0.002 0.000 0.282 130 T C 1.240 175.912 174.700 -0.046 0.000 1.003 130 T CA -0.589 61.485 62.100 -0.044 0.000 1.005 130 T CB 2.641 71.480 68.868 -0.048 0.000 1.097 130 T HN -0.324 nan 8.240 nan 0.000 0.532 131 E N 0.438 120.616 120.200 -0.038 0.000 2.118 131 E HA -0.120 4.231 4.350 0.002 0.000 0.195 131 E C 2.163 178.736 176.600 -0.045 0.000 0.992 131 E CA 1.803 58.182 56.400 -0.035 0.000 0.804 131 E CB -0.279 29.404 29.700 -0.028 0.000 0.741 131 E HN 0.763 nan 8.360 nan 0.000 0.458 132 S N -0.710 114.958 115.700 -0.053 0.000 2.522 132 S HA 0.209 4.680 4.470 0.002 0.000 0.227 132 S C 1.193 175.737 174.600 -0.093 0.000 0.986 132 S CA 0.127 58.289 58.200 -0.063 0.000 0.929 132 S CB -0.287 62.879 63.200 -0.057 0.000 0.769 132 S HN 0.484 nan 8.310 nan 0.000 0.529 133 G N 1.355 110.089 108.800 -0.110 0.000 2.749 133 G HA2 0.146 4.107 3.960 0.002 0.000 0.242 133 G HA3 0.146 4.107 3.960 0.002 0.000 0.242 133 G C -0.159 174.594 174.900 -0.245 0.000 1.364 133 G CA -0.533 44.456 45.100 -0.186 0.000 0.888 133 G HN 1.266 nan 8.290 nan 0.000 0.566 134 A N -1.386 121.171 122.820 -0.438 0.000 2.311 134 A HA 0.914 5.235 4.320 0.002 0.000 0.334 134 A C 0.202 177.573 177.584 -0.355 0.000 1.139 134 A CA 0.540 52.321 52.037 -0.427 0.000 0.830 134 A CB 1.637 20.292 19.000 -0.576 0.000 1.234 134 A HN 1.561 nan 8.150 nan 0.000 0.483 135 T N 0.929 115.377 114.554 -0.176 0.000 2.864 135 T HA 0.377 4.728 4.350 0.002 0.000 0.299 135 T C -0.928 173.768 174.700 -0.008 0.000 1.011 135 T CA -0.182 61.874 62.100 -0.073 0.000 0.975 135 T CB 0.479 69.308 68.868 -0.065 0.000 0.962 135 T HN 0.809 nan 8.240 nan 0.000 0.448 136 c N 6.086 124.725 118.600 0.065 0.000 2.264 136 c HA 0.597 5.168 4.570 0.002 0.000 0.324 136 c C 0.157 174.217 174.090 -0.051 0.000 1.267 136 c CA -0.803 55.554 56.329 0.046 0.000 1.618 136 c CB -0.771 41.818 42.510 0.131 0.000 2.278 136 c HN 0.859 nan 8.230 nan 0.000 0.499 137 R N 5.444 125.918 120.500 -0.043 0.000 2.407 137 R HA 0.678 5.020 4.340 0.002 0.000 0.303 137 R C -0.970 175.271 176.300 -0.098 0.000 0.981 137 R CA -0.388 55.674 56.100 -0.064 0.000 0.905 137 R CB 1.380 31.666 30.300 -0.023 0.000 1.099 137 R HN 0.692 nan 8.270 nan 0.000 0.459 138 I N 2.636 123.113 120.570 -0.155 0.000 2.418 138 I HA 0.273 4.444 4.170 0.002 0.000 0.287 138 I C -0.260 175.775 176.117 -0.136 0.000 1.008 138 I CA -0.664 60.495 61.300 -0.234 0.000 1.104 138 I CB 1.854 39.542 38.000 -0.520 0.000 1.264 138 I HN 0.320 nan 8.210 nan 0.000 0.438 139 K N 7.220 127.586 120.400 -0.056 0.000 2.253 139 K HA 0.637 4.958 4.320 0.002 0.000 0.277 139 K C -0.893 175.548 176.600 -0.264 0.000 1.053 139 K CA -0.283 55.962 56.287 -0.069 0.000 0.892 139 K CB 1.404 33.979 32.500 0.124 0.000 1.102 139 K HN 0.487 nan 8.250 nan 0.000 0.469 140 I N 1.786 122.180 120.570 -0.294 0.000 2.509 140 I HA 0.574 4.745 4.170 0.002 0.000 0.293 140 I C 0.256 176.181 176.117 -0.321 0.000 1.020 140 I CA -0.687 60.426 61.300 -0.311 0.000 1.088 140 I CB 2.214 40.138 38.000 -0.128 0.000 1.267 140 I HN 0.730 nan 8.210 nan 0.000 0.430 141 G N 2.533 111.144 108.800 -0.314 0.000 2.506 141 G HA2 0.308 4.269 3.960 0.002 0.000 0.292 141 G HA3 0.308 4.269 3.960 0.002 0.000 0.292 141 G C -1.347 173.676 174.900 0.206 0.000 1.425 141 G CA -0.532 44.555 45.100 -0.022 0.000 0.788 141 G HN 0.497 nan 8.290 nan 0.000 0.490 142 S N -0.794 115.090 115.700 0.307 0.000 2.563 142 S HA 0.106 4.577 4.470 0.002 0.000 0.284 142 S C 0.770 175.704 174.600 0.556 0.000 1.331 142 S CA 0.221 58.653 58.200 0.386 0.000 1.047 142 S CB 0.306 63.729 63.200 0.372 0.000 0.859 142 S HN 0.635 nan 8.310 nan 0.000 0.514 143 W N 3.190 124.663 121.300 0.289 0.000 2.808 143 W HA 0.036 4.697 4.660 0.001 0.000 0.266 143 W C 1.386 178.007 176.519 0.170 0.000 1.247 143 W CA 0.936 58.393 57.345 0.187 0.000 1.440 143 W CB -0.114 29.415 29.460 0.115 0.000 1.040 143 W HN 0.922 nan 8.180 nan 0.000 0.606 144 T N -3.593 111.176 114.554 0.359 0.000 2.958 144 T HA 0.159 4.510 4.350 0.002 0.000 0.256 144 T C -0.497 174.260 174.700 0.095 0.000 0.983 144 T CA 0.076 62.296 62.100 0.200 0.000 0.924 144 T CB -0.109 68.806 68.868 0.079 0.000 1.136 144 T HN -0.105 nan 8.240 nan 0.000 0.506 145 H N 2.965 122.136 119.070 0.168 0.000 2.556 145 H HA 0.526 5.083 4.556 0.002 0.000 0.310 145 H C 0.246 175.379 175.328 -0.326 0.000 1.057 145 H CA -0.752 55.221 56.048 -0.124 0.000 1.264 145 H CB 0.459 30.197 29.762 -0.040 0.000 1.404 145 H HN 0.547 nan 8.280 nan 0.000 0.462 146 H N -0.380 118.453 119.070 -0.395 0.000 2.581 146 H HA 0.127 4.684 4.556 0.002 0.000 0.369 146 H C 1.429 176.627 175.328 -0.217 0.000 1.351 146 H CA -0.419 55.248 56.048 -0.634 0.000 1.434 146 H CB 0.367 29.750 29.762 -0.632 0.000 1.558 146 H HN 0.551 nan 8.280 nan 0.000 0.608 147 S N -0.120 115.625 115.700 0.074 0.000 2.409 147 S HA -0.359 4.112 4.470 0.002 0.000 0.237 147 S C 1.922 176.601 174.600 0.132 0.000 1.060 147 S CA 1.721 59.976 58.200 0.092 0.000 1.052 147 S CB -0.511 62.716 63.200 0.044 0.000 0.871 147 S HN 0.713 nan 8.310 nan 0.000 0.465 148 R N 0.937 121.595 120.500 0.264 0.000 2.189 148 R HA 0.067 4.408 4.340 0.002 0.000 0.218 148 R C 2.229 178.600 176.300 0.119 0.000 1.074 148 R CA 1.368 57.576 56.100 0.180 0.000 0.991 148 R CB -0.026 30.390 30.300 0.193 0.000 0.883 148 R HN 0.705 nan 8.270 nan 0.000 0.457 149 E N -0.852 119.389 120.200 0.070 0.000 2.162 149 E HA 0.148 4.499 4.350 0.002 0.000 0.193 149 E C 0.271 176.862 176.600 -0.016 0.000 0.953 149 E CA 0.457 56.850 56.400 -0.011 0.000 0.849 149 E CB 0.773 30.439 29.700 -0.055 0.000 0.810 149 E HN 0.119 nan 8.360 nan 0.000 0.470 150 I N 1.190 121.775 120.570 0.026 0.000 2.619 150 I HA 0.171 4.342 4.170 0.002 0.000 0.292 150 I C -0.877 175.289 176.117 0.081 0.000 1.100 150 I CA -0.787 60.541 61.300 0.047 0.000 1.043 150 I CB 2.271 40.318 38.000 0.079 0.000 1.239 150 I HN -0.049 nan 8.210 nan 0.000 0.420 151 S N 5.479 121.231 115.700 0.086 0.000 2.521 151 S HA 0.786 5.257 4.470 0.002 0.000 0.295 151 S C -0.777 173.887 174.600 0.106 0.000 1.098 151 S CA -0.664 57.592 58.200 0.093 0.000 0.999 151 S CB 1.865 65.111 63.200 0.076 0.000 1.034 151 S HN 0.444 nan 8.310 nan 0.000 0.483 152 V N -0.164 119.814 119.914 0.107 0.000 2.409 152 V HA 0.794 4.915 4.120 0.002 0.000 0.291 152 V C -1.452 174.694 176.094 0.086 0.000 1.020 152 V CA -0.694 61.668 62.300 0.103 0.000 0.848 152 V CB 0.716 32.599 31.823 0.101 0.000 0.990 152 V HN 0.896 nan 8.190 nan 0.000 0.430 153 D N 5.982 126.432 120.400 0.084 0.000 2.619 153 D HA 0.581 5.222 4.640 0.002 0.000 0.241 153 D C -2.955 173.384 176.300 0.065 0.000 1.087 153 D CA -1.326 52.715 54.000 0.068 0.000 0.851 153 D CB 2.589 43.428 40.800 0.066 0.000 1.474 153 D HN 0.502 nan 8.370 nan 0.000 0.478 154 P HA 0.072 nan 4.420 nan 0.000 0.275 154 P C -0.285 177.046 177.300 0.051 0.000 1.227 154 P CA -0.387 62.741 63.100 0.048 0.000 0.781 154 P CB 0.612 32.333 31.700 0.036 0.000 0.906 155 T N 1.072 115.659 114.554 0.056 0.000 4.309 155 T HA 0.084 4.436 4.350 0.002 0.000 0.242 155 T C 0.637 175.365 174.700 0.048 0.000 1.142 155 T CA -0.074 62.060 62.100 0.056 0.000 1.042 155 T CB -1.618 67.289 68.868 0.064 0.000 1.366 155 T HN 0.494 nan 8.240 nan 0.000 0.942 156 T N 1.426 116.004 114.554 0.040 0.000 2.642 156 T HA -0.029 4.322 4.350 0.002 0.000 0.258 156 T C 0.295 175.015 174.700 0.032 0.000 1.022 156 T CA -0.314 61.806 62.100 0.033 0.000 1.266 156 T CB -0.369 68.515 68.868 0.027 0.000 0.987 156 T HN 0.735 nan 8.240 nan 0.000 0.518 157 E N 2.497 122.717 120.200 0.034 0.000 3.386 157 E HA 0.160 4.511 4.350 0.002 0.000 0.236 157 E C -0.821 175.794 176.600 0.025 0.000 1.227 157 E CA -0.891 55.528 56.400 0.033 0.000 0.970 157 E CB -0.220 29.507 29.700 0.045 0.000 1.343 157 E HN 0.694 nan 8.360 nan 0.000 0.397 158 N N 1.889 120.599 118.700 0.017 0.000 2.102 158 N HA -0.121 4.620 4.740 0.002 0.000 0.279 158 N C -0.488 175.024 175.510 0.003 0.000 1.369 158 N CA 0.577 53.632 53.050 0.008 0.000 1.045 158 N CB 0.155 38.645 38.487 0.005 0.000 1.470 158 N HN 0.367 nan 8.380 nan 0.000 0.481 159 S N 0.757 116.457 115.700 -0.000 0.000 2.851 159 S HA 0.201 4.672 4.470 0.002 0.000 0.317 159 S C -1.251 173.330 174.600 -0.031 0.000 1.144 159 S CA -0.903 57.287 58.200 -0.016 0.000 0.862 159 S CB 1.378 64.570 63.200 -0.014 0.000 1.259 159 S HN 0.401 nan 8.310 nan 0.000 0.564 160 D N 1.011 121.375 120.400 -0.060 0.000 2.343 160 D HA 0.224 4.865 4.640 0.002 0.000 0.255 160 D C 0.789 177.052 176.300 -0.061 0.000 1.187 160 D CA 0.117 54.077 54.000 -0.067 0.000 0.875 160 D CB 0.682 41.427 40.800 -0.092 0.000 1.136 160 D HN 0.403 nan 8.370 nan 0.000 0.469 161 D N 1.747 122.121 120.400 -0.044 0.000 2.123 161 D HA -0.149 4.492 4.640 0.002 0.000 0.196 161 D C 0.912 177.196 176.300 -0.027 0.000 0.992 161 D CA 1.173 55.154 54.000 -0.032 0.000 0.833 161 D CB 0.057 40.819 40.800 -0.062 0.000 0.954 161 D HN 0.447 nan 8.370 nan 0.000 0.455 162 S N -0.108 115.568 115.700 -0.040 0.000 2.561 162 S HA 0.109 4.580 4.470 0.002 0.000 0.245 162 S C 1.235 175.847 174.600 0.020 0.000 1.001 162 S CA -0.479 57.739 58.200 0.031 0.000 1.002 162 S CB 0.850 64.062 63.200 0.020 0.000 0.805 162 S HN 0.212 nan 8.310 nan 0.000 0.458 163 E N 1.110 121.247 120.200 -0.104 0.000 2.085 163 E HA -0.228 4.123 4.350 0.002 0.000 0.194 163 E C 0.396 176.808 176.600 -0.313 0.000 0.994 163 E CA 1.416 57.648 56.400 -0.281 0.000 0.801 163 E CB -0.083 29.313 29.700 -0.506 0.000 0.743 163 E HN 0.720 nan 8.360 nan 0.000 0.453 164 Y N -1.311 118.990 120.300 0.003 0.000 2.481 164 Y HA 0.217 4.768 4.550 0.002 0.000 0.247 164 Y C -0.008 175.831 175.900 -0.102 0.000 1.151 164 Y CA -0.869 57.170 58.100 -0.100 0.000 1.238 164 Y CB 0.029 38.307 38.460 -0.303 0.000 1.179 164 Y HN -0.009 nan 8.280 nan 0.000 0.524 165 F N 1.148 121.085 119.950 -0.022 0.000 2.563 165 F HA 0.187 4.715 4.527 0.002 0.000 0.363 165 F C 1.048 176.832 175.800 -0.027 0.000 1.123 165 F CA -0.352 57.633 58.000 -0.025 0.000 1.307 165 F CB 0.645 39.644 39.000 -0.003 0.000 1.115 165 F HN -0.175 nan 8.300 nan 0.000 0.592 166 S N 3.892 119.153 115.700 -0.732 0.000 2.549 166 S HA 0.071 4.542 4.470 0.002 0.000 0.283 166 S C 0.831 175.176 174.600 -0.425 0.000 1.320 166 S CA -0.240 57.673 58.200 -0.478 0.000 1.058 166 S CB 0.657 63.614 63.200 -0.405 0.000 0.882 166 S HN 0.776 nan 8.310 nan 0.000 0.498 167 Q N 3.220 122.795 119.800 -0.375 0.000 2.424 167 Q HA 0.021 4.362 4.340 0.002 0.000 0.204 167 Q C 0.247 176.008 176.000 -0.398 0.000 0.933 167 Q CA 0.958 56.527 55.803 -0.389 0.000 0.929 167 Q CB -0.239 28.182 28.738 -0.527 0.000 1.037 167 Q HN 0.870 nan 8.270 nan 0.000 0.511 168 Y N 1.241 121.503 120.300 -0.064 0.000 2.466 168 Y HA 0.238 4.789 4.550 0.002 0.000 0.272 168 Y C 1.006 176.885 175.900 -0.036 0.000 1.169 168 Y CA -0.391 57.685 58.100 -0.040 0.000 1.285 168 Y CB 0.287 38.725 38.460 -0.038 0.000 1.078 168 Y HN 0.061 nan 8.280 nan 0.000 0.523 169 S N 0.605 116.325 115.700 0.033 0.000 2.593 169 S HA 0.140 4.611 4.470 0.002 0.000 0.269 169 S C 1.301 175.967 174.600 0.111 0.000 1.334 169 S CA -0.550 57.700 58.200 0.082 0.000 1.015 169 S CB 0.876 64.094 63.200 0.030 0.000 0.912 169 S HN 0.468 nan 8.310 nan 0.000 0.541 170 R N 0.896 121.445 120.500 0.081 0.000 2.313 170 R HA 0.181 4.522 4.340 0.002 0.000 0.199 170 R C -0.570 175.473 176.300 -0.428 0.000 0.958 170 R CA 0.381 56.359 56.100 -0.204 0.000 1.047 170 R CB -0.038 30.036 30.300 -0.376 0.000 0.955 170 R HN 0.508 nan 8.270 nan 0.000 0.481 171 F N 0.253 120.334 119.950 0.219 0.000 2.639 171 F HA 0.332 4.860 4.527 0.001 0.000 0.339 171 F C 0.104 176.096 175.800 0.320 0.000 1.071 171 F CA -1.240 56.921 58.000 0.268 0.000 0.994 171 F CB 1.195 40.403 39.000 0.345 0.000 1.341 171 F HN -0.130 nan 8.300 nan 0.000 0.498 172 E N 0.432 120.870 120.200 0.396 0.000 2.343 172 E HA 0.427 4.779 4.350 0.002 0.000 0.278 172 E C -1.796 174.767 176.600 -0.062 0.000 0.910 172 E CA -0.854 55.646 56.400 0.167 0.000 0.757 172 E CB 2.093 31.870 29.700 0.129 0.000 1.218 172 E HN 0.313 nan 8.360 nan 0.000 0.435 173 I N 3.776 124.133 120.570 -0.354 0.000 2.471 173 I HA 0.061 4.232 4.170 0.002 0.000 0.286 173 I C 1.123 177.147 176.117 -0.155 0.000 1.079 173 I CA -0.158 60.934 61.300 -0.346 0.000 1.398 173 I CB 0.412 38.110 38.000 -0.503 0.000 1.403 173 I HN 0.784 nan 8.210 nan 0.000 0.530 174 L N 3.819 124.978 121.223 -0.107 0.000 2.253 174 L HA 0.168 4.509 4.340 0.002 0.000 0.205 174 L C 0.220 177.041 176.870 -0.081 0.000 1.078 174 L CA 0.740 55.535 54.840 -0.075 0.000 0.805 174 L CB 0.114 42.135 42.059 -0.063 0.000 0.963 174 L HN 0.663 nan 8.230 nan 0.000 0.459 175 D N -2.131 118.209 120.400 -0.101 0.000 2.766 175 D HA 0.331 4.972 4.640 0.002 0.000 0.244 175 D C -1.611 174.622 176.300 -0.111 0.000 1.198 175 D CA -0.246 53.701 54.000 -0.089 0.000 0.739 175 D CB 1.852 42.614 40.800 -0.064 0.000 1.379 175 D HN -0.289 nan 8.370 nan 0.000 0.437 176 V N 1.954 121.817 119.914 -0.084 0.000 2.532 176 V HA 0.599 4.720 4.120 0.002 0.000 0.294 176 V C -0.238 175.841 176.094 -0.026 0.000 1.036 176 V CA -0.519 61.737 62.300 -0.074 0.000 0.876 176 V CB 1.488 33.289 31.823 -0.037 0.000 1.012 176 V HN 0.732 nan 8.190 nan 0.000 0.432 177 T N 1.894 116.431 114.554 -0.027 0.000 2.823 177 T HA 0.690 5.041 4.350 0.002 0.000 0.279 177 T C -0.659 174.040 174.700 -0.001 0.000 0.998 177 T CA -0.692 61.401 62.100 -0.011 0.000 0.994 177 T CB 1.860 70.718 68.868 -0.017 0.000 0.960 177 T HN 0.588 nan 8.240 nan 0.000 0.448 178 Q N 2.665 122.471 119.800 0.010 0.000 2.401 178 Q HA 0.348 4.689 4.340 0.002 0.000 0.260 178 Q C -0.225 175.783 176.000 0.013 0.000 1.034 178 Q CA -0.818 54.992 55.803 0.012 0.000 0.737 178 Q CB 1.925 30.676 28.738 0.021 0.000 1.227 178 Q HN 0.837 nan 8.270 nan 0.000 0.488 179 K N 0.901 121.308 120.400 0.011 0.000 2.416 179 K HA 0.569 4.890 4.320 0.002 0.000 0.244 179 K C -0.593 176.021 176.600 0.024 0.000 1.044 179 K CA -0.981 55.315 56.287 0.016 0.000 0.972 179 K CB 1.411 33.919 32.500 0.013 0.000 1.286 179 K HN 0.140 nan 8.250 nan 0.000 0.500 180 K N 0.194 120.612 120.400 0.030 0.000 2.318 180 K HA 0.295 4.616 4.320 0.002 0.000 0.249 180 K C -1.337 175.292 176.600 0.048 0.000 0.942 180 K CA -0.656 55.656 56.287 0.042 0.000 0.808 180 K CB 1.663 34.190 32.500 0.044 0.000 1.189 180 K HN 0.759 nan 8.250 nan 0.000 0.428 181 N N 0.455 119.195 118.700 0.066 0.000 2.416 181 N HA 0.212 4.953 4.740 0.002 0.000 0.276 181 N C -1.942 173.627 175.510 0.099 0.000 1.261 181 N CA -0.557 52.538 53.050 0.075 0.000 0.790 181 N CB 2.152 40.690 38.487 0.085 0.000 1.554 181 N HN 0.421 nan 8.380 nan 0.000 0.481 182 S N 1.883 117.632 115.700 0.081 0.000 2.524 182 S HA 0.363 4.834 4.470 0.002 0.000 0.227 182 S C -1.177 173.456 174.600 0.055 0.000 1.304 182 S CA -0.510 57.744 58.200 0.089 0.000 1.185 182 S CB -0.041 63.195 63.200 0.059 0.000 1.104 182 S HN 0.244 nan 8.310 nan 0.000 0.475 183 V N 4.147 124.105 119.914 0.073 0.000 2.532 183 V HA 0.576 4.697 4.120 0.002 0.000 0.295 183 V C 0.616 176.583 176.094 -0.211 0.000 1.041 183 V CA -0.521 61.717 62.300 -0.103 0.000 0.926 183 V CB 1.806 33.523 31.823 -0.178 0.000 0.992 183 V HN 0.773 nan 8.190 nan 0.000 0.457 184 T N 3.243 117.595 114.554 -0.337 0.000 2.944 184 T HA 0.721 5.072 4.350 0.002 0.000 0.284 184 T C -0.984 173.363 174.700 -0.589 0.000 1.010 184 T CA -0.110 61.845 62.100 -0.241 0.000 1.025 184 T CB 1.254 70.068 68.868 -0.091 0.000 1.079 184 T HN 0.500 nan 8.240 nan 0.000 0.516 185 Y N -0.949 119.354 120.300 0.006 0.000 2.857 185 Y HA 0.396 4.947 4.550 0.002 0.000 0.318 185 Y C 1.815 177.690 175.900 -0.042 0.000 1.313 185 Y CA -1.029 57.036 58.100 -0.058 0.000 1.117 185 Y CB 0.674 39.039 38.460 -0.159 0.000 1.344 185 Y HN 0.590 nan 8.280 nan 0.000 0.525 186 S N -0.230 115.550 115.700 0.134 0.000 2.362 186 S HA -0.175 4.296 4.470 0.002 0.000 0.221 186 S C 2.077 176.702 174.600 0.041 0.000 1.032 186 S CA 1.081 59.315 58.200 0.055 0.000 0.973 186 S CB -0.756 62.463 63.200 0.033 0.000 0.849 186 S HN 0.880 nan 8.310 nan 0.000 0.465 187 C N 2.286 121.601 119.300 0.025 0.000 2.385 187 C HA -0.064 4.397 4.460 0.002 0.000 0.275 187 C C 1.146 176.156 174.990 0.034 0.000 1.207 187 C CA -0.585 58.435 59.018 0.003 0.000 1.760 187 C CB -1.813 25.897 27.740 -0.050 0.000 2.051 187 C HN 0.611 nan 8.230 nan 0.000 0.467 188 C N -0.825 118.521 119.300 0.077 0.000 3.086 188 C HA 0.524 4.985 4.460 0.002 0.000 0.311 188 C C -1.430 173.612 174.990 0.086 0.000 1.260 188 C CA -0.646 58.422 59.018 0.083 0.000 1.426 188 C CB 1.235 29.048 27.740 0.121 0.000 1.826 188 C HN 0.334 nan 8.230 nan 0.000 0.474 189 P HA -0.041 nan 4.420 nan 0.000 0.237 189 P C 0.101 177.393 177.300 -0.014 0.000 1.178 189 P CA 1.138 64.242 63.100 0.006 0.000 0.766 189 P CB 0.176 31.866 31.700 -0.018 0.000 0.876 190 E N 0.982 121.170 120.200 -0.020 0.000 2.392 190 E HA 0.357 4.708 4.350 0.002 0.000 0.264 190 E C 0.119 176.732 176.600 0.022 0.000 1.024 190 E CA -0.384 55.942 56.400 -0.124 0.000 0.903 190 E CB 0.681 30.219 29.700 -0.270 0.000 0.963 190 E HN 0.026 nan 8.360 nan 0.000 0.432 191 A N 3.174 125.974 122.820 -0.034 0.000 2.290 191 A HA 0.433 4.755 4.320 0.002 0.000 0.310 191 A C -1.207 176.431 177.584 0.091 0.000 1.202 191 A CA -0.619 51.465 52.037 0.078 0.000 0.837 191 A CB 0.209 19.225 19.000 0.027 0.000 1.139 191 A HN 0.514 nan 8.150 nan 0.000 0.509 192 Y N 1.375 121.802 120.300 0.212 0.000 2.335 192 Y HA 0.303 4.855 4.550 0.002 0.000 0.339 192 Y C 0.735 176.791 175.900 0.259 0.000 0.987 192 Y CA -0.135 58.128 58.100 0.273 0.000 1.140 192 Y CB 1.134 39.804 38.460 0.351 0.000 1.173 192 Y HN 0.724 nan 8.280 nan 0.000 0.486 193 E N 2.597 122.981 120.200 0.306 0.000 2.366 193 E HA 0.238 4.589 4.350 0.002 0.000 0.266 193 E C -0.913 175.846 176.600 0.265 0.000 1.051 193 E CA -0.144 56.398 56.400 0.236 0.000 0.884 193 E CB 0.771 30.565 29.700 0.156 0.000 1.006 193 E HN 0.724 nan 8.360 nan 0.000 0.417 194 D N -1.023 119.496 120.400 0.197 0.000 2.626 194 D HA 0.438 5.079 4.640 0.002 0.000 0.278 194 D C -1.476 174.863 176.300 0.065 0.000 1.211 194 D CA -0.764 53.308 54.000 0.120 0.000 0.903 194 D CB 1.057 41.954 40.800 0.162 0.000 1.408 194 D HN 0.130 nan 8.370 nan 0.000 0.454 195 V N 0.174 120.093 119.914 0.008 0.000 2.409 195 V HA 0.339 4.460 4.120 0.002 0.000 0.290 195 V C -0.526 175.558 176.094 -0.017 0.000 1.017 195 V CA -0.744 61.560 62.300 0.006 0.000 0.841 195 V CB 1.269 33.094 31.823 0.002 0.000 1.003 195 V HN 0.572 nan 8.190 nan 0.000 0.426 196 E N 3.397 123.599 120.200 0.003 0.000 1.996 196 E HA 0.316 4.667 4.350 0.002 0.000 0.280 196 E C -0.792 175.796 176.600 -0.020 0.000 1.092 196 E CA -0.267 56.129 56.400 -0.007 0.000 0.862 196 E CB 1.418 31.126 29.700 0.013 0.000 1.066 196 E HN 0.525 nan 8.360 nan 0.000 0.396 197 V N 3.401 123.289 119.914 -0.044 0.000 2.408 197 V HA 0.067 4.188 4.120 0.002 0.000 0.267 197 V C 0.216 176.282 176.094 -0.048 0.000 1.047 197 V CA -0.189 62.093 62.300 -0.030 0.000 0.937 197 V CB 1.344 33.151 31.823 -0.027 0.000 0.999 197 V HN 0.511 nan 8.190 nan 0.000 0.472 198 S N 5.690 121.363 115.700 -0.045 0.000 2.423 198 S HA 0.409 4.880 4.470 0.002 0.000 0.317 198 S C -0.313 174.214 174.600 -0.122 0.000 1.065 198 S CA -0.362 57.796 58.200 -0.071 0.000 1.111 198 S CB 0.653 63.825 63.200 -0.048 0.000 0.968 198 S HN 0.588 nan 8.310 nan 0.000 0.474 199 L N 5.602 126.705 121.223 -0.200 0.000 2.328 199 L HA 0.321 4.662 4.340 0.002 0.000 0.280 199 L C 0.208 177.021 176.870 -0.094 0.000 1.111 199 L CA 0.048 54.681 54.840 -0.344 0.000 0.909 199 L CB -0.160 41.444 42.059 -0.757 0.000 1.277 199 L HN 0.579 nan 8.230 nan 0.000 0.433 200 N N 5.129 123.774 118.700 -0.091 0.000 2.402 200 N HA 0.247 4.988 4.740 0.002 0.000 0.252 200 N C -1.097 174.411 175.510 -0.004 0.000 1.118 200 N CA -0.336 52.683 53.050 -0.051 0.000 0.945 200 N CB 0.357 38.797 38.487 -0.078 0.000 1.147 200 N HN 0.486 nan 8.380 nan 0.000 0.495 201 F N 1.983 121.814 119.950 -0.197 0.000 2.640 201 F HA 0.690 5.218 4.527 0.001 0.000 0.324 201 F C -0.815 174.954 175.800 -0.052 0.000 1.077 201 F CA -1.290 56.609 58.000 -0.168 0.000 0.965 201 F CB 1.079 39.933 39.000 -0.243 0.000 1.351 201 F HN 0.358 nan 8.300 nan 0.000 0.487 202 R N 0.825 121.349 120.500 0.040 0.000 2.734 202 R HA 0.466 4.807 4.340 0.002 0.000 0.271 202 R C -1.781 174.684 176.300 0.275 0.000 1.021 202 R CA -1.190 54.910 56.100 0.000 0.000 0.893 202 R CB 1.781 32.053 30.300 -0.048 0.000 1.244 202 R HN 0.819 nan 8.270 nan 0.000 0.464 203 K N 1.821 122.346 120.400 0.208 0.000 2.368 203 K HA 0.106 4.427 4.320 0.002 0.000 0.282 203 K C -0.654 175.926 176.600 -0.033 0.000 1.035 203 K CA -0.143 56.156 56.287 0.021 0.000 0.973 203 K CB 0.726 33.180 32.500 -0.077 0.000 0.957 203 K HN 0.442 nan 8.250 nan 0.000 0.474 204 K N 1.969 122.320 120.400 -0.082 0.000 2.412 204 K HA 0.062 4.383 4.320 0.002 0.000 0.284 204 K C 0.035 176.604 176.600 -0.051 0.000 1.046 204 K CA -0.007 56.259 56.287 -0.034 0.000 0.999 204 K CB 0.912 33.402 32.500 -0.017 0.000 0.941 204 K HN 0.686 nan 8.250 nan 0.000 0.474 205 G N 3.051 111.835 108.800 -0.027 0.000 2.415 205 G HA2 0.336 4.297 3.960 0.002 0.000 0.317 205 G HA3 0.336 4.297 3.960 0.002 0.000 0.317 205 G C -0.451 174.439 174.900 -0.017 0.000 1.152 205 G CA -0.330 44.755 45.100 -0.026 0.000 0.956 205 G HN 0.401 nan 8.290 nan 0.000 0.458 206 R N 1.642 122.132 120.500 -0.017 0.000 3.066 206 R HA 0.294 4.635 4.340 0.002 0.000 0.201 206 R C -1.271 175.024 176.300 -0.009 0.000 1.606 206 R CA -0.287 55.807 56.100 -0.010 0.000 1.062 206 R CB 0.564 30.861 30.300 -0.006 0.000 1.545 206 R HN 0.673 nan 8.270 nan 0.000 0.543 207 S N 0.000 115.694 115.700 -0.010 0.000 2.498 207 S HA 0.000 4.471 4.470 0.002 0.000 0.327 207 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 207 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517