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 2ix2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAKVIDAVS FSYILRTVGD FLSEANFIVT KEGIRVSGID PSRVVFLDIF DATA SEQUENCE LPSSYFEGFE VSQEKEIIGF KLEDVNDILK RVLKDDTLIL SSNESKLTLT DATA SEQUENCE FDGEFTRSFE LPLIQVESTQ PPSVNLEFPF KAQLLTITFA DIIDELSDLG DATA SEQUENCE EVLNIHSKEN KLYFEVIGDL STAKVELSTD NGTLLEASGA DVSSSYGMEY DATA SEQUENCE VANTTKMRRA SDSMELYFGS QIPLKLRFKL PQEGYGDFYI APRAD 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 0.000 176.140 176.300 -0.266 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.249 0.000 0.988 1 M CB 0.000 32.428 32.600 -0.287 0.000 1.302 2 K N 0.321 120.509 120.400 -0.354 0.000 2.535 2 K HA 1.027 5.347 4.320 -0.001 0.000 0.251 2 K C -1.513 174.872 176.600 -0.360 0.000 0.942 2 K CA -0.346 55.759 56.287 -0.302 0.000 0.798 2 K CB 1.639 34.008 32.500 -0.218 0.000 1.267 2 K HN 2.086 nan 8.250 nan 0.000 0.434 3 A N 2.117 124.743 122.820 -0.323 0.000 2.459 3 A HA 0.727 5.046 4.320 -0.001 0.000 0.296 3 A C -1.177 176.277 177.584 -0.217 0.000 1.039 3 A CA -0.721 51.131 52.037 -0.309 0.000 0.698 3 A CB 0.988 19.585 19.000 -0.672 0.000 1.261 3 A HN 0.578 nan 8.150 nan 0.000 0.405 4 K N 1.585 121.954 120.400 -0.052 0.000 2.316 4 K HA 0.492 4.812 4.320 -0.001 0.000 0.267 4 K C -0.742 175.905 176.600 0.078 0.000 1.025 4 K CA -0.521 55.750 56.287 -0.027 0.000 0.896 4 K CB 2.213 34.698 32.500 -0.026 0.000 1.124 4 K HN 0.428 nan 8.250 nan 0.000 0.451 5 V N 6.059 125.981 119.914 0.014 0.000 2.383 5 V HA 0.198 4.317 4.120 -0.001 0.000 0.275 5 V C 0.977 177.015 176.094 -0.093 0.000 1.036 5 V CA -0.292 61.976 62.300 -0.053 0.000 0.889 5 V CB 0.442 32.196 31.823 -0.115 0.000 0.985 5 V HN 0.843 nan 8.190 nan 0.000 0.459 6 I N 3.665 124.167 120.570 -0.114 0.000 2.233 6 I HA -0.001 4.168 4.170 -0.001 0.000 0.243 6 I C 1.108 177.203 176.117 -0.037 0.000 1.093 6 I CA 1.053 62.312 61.300 -0.069 0.000 1.380 6 I CB 0.054 38.010 38.000 -0.074 0.000 1.067 6 I HN 0.672 nan 8.210 nan 0.000 0.413 7 D N 1.214 121.581 120.400 -0.054 0.000 2.558 7 D HA 0.202 4.841 4.640 -0.001 0.000 0.221 7 D C 1.061 177.419 176.300 0.097 0.000 1.143 7 D CA 0.087 54.096 54.000 0.015 0.000 1.010 7 D CB 0.940 41.742 40.800 0.002 0.000 1.068 7 D HN 0.212 nan 8.370 nan 0.000 0.511 8 A N 2.394 125.283 122.820 0.115 0.000 1.940 8 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 8 A C 2.314 180.063 177.584 0.275 0.000 1.176 8 A CA 1.073 53.232 52.037 0.205 0.000 0.631 8 A CB -0.366 18.778 19.000 0.241 0.000 0.814 8 A HN 0.429 nan 8.150 nan 0.000 0.446 9 V N 0.797 120.830 119.914 0.199 0.000 2.255 9 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 9 V C 3.096 179.378 176.094 0.312 0.000 1.051 9 V CA 2.582 65.007 62.300 0.209 0.000 1.018 9 V CB -0.955 30.974 31.823 0.177 0.000 0.641 9 V HN 0.857 nan 8.190 nan 0.000 0.445 10 S N -0.016 115.850 115.700 0.277 0.000 2.368 10 S HA -0.287 4.182 4.470 -0.001 0.000 0.225 10 S C 2.014 176.803 174.600 0.316 0.000 1.030 10 S CA 1.901 60.269 58.200 0.279 0.000 0.999 10 S CB -0.915 62.395 63.200 0.182 0.000 0.844 10 S HN 0.530 nan 8.310 nan 0.000 0.459 11 F N 3.518 123.584 119.950 0.193 0.000 2.161 11 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 11 F C 2.667 178.564 175.800 0.161 0.000 1.089 11 F CA 1.775 59.895 58.000 0.200 0.000 1.282 11 F CB -0.634 38.493 39.000 0.211 0.000 1.010 11 F HN 0.447 nan 8.300 nan 0.000 0.485 12 S N -1.017 114.834 115.700 0.251 0.000 2.402 12 S HA -0.244 4.225 4.470 -0.001 0.000 0.229 12 S C 1.951 176.500 174.600 -0.086 0.000 1.021 12 S CA 1.167 59.401 58.200 0.057 0.000 0.974 12 S CB -1.366 61.864 63.200 0.049 0.000 0.800 12 S HN 0.535 nan 8.310 nan 0.000 0.484 13 Y N 1.767 122.073 120.300 0.009 0.000 2.293 13 Y HA 0.103 4.652 4.550 -0.002 0.000 0.291 13 Y C 2.283 178.153 175.900 -0.050 0.000 1.137 13 Y CA 1.102 59.190 58.100 -0.021 0.000 1.202 13 Y CB -0.397 38.054 38.460 -0.015 0.000 0.990 13 Y HN 0.244 nan 8.280 nan 0.000 0.537 14 I N -0.753 119.852 120.570 0.059 0.000 2.127 14 I HA -0.338 3.831 4.170 -0.001 0.000 0.241 14 I C 1.875 177.973 176.117 -0.032 0.000 1.075 14 I CA 1.417 62.706 61.300 -0.017 0.000 1.334 14 I CB -0.530 37.399 38.000 -0.119 0.000 1.040 14 I HN 0.164 nan 8.210 nan 0.000 0.405 15 L N 0.187 121.320 121.223 -0.151 0.000 2.201 15 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 15 L C 2.579 179.450 176.870 0.002 0.000 1.105 15 L CA 1.334 56.130 54.840 -0.074 0.000 0.775 15 L CB -0.637 41.338 42.059 -0.139 0.000 0.913 15 L HN 0.102 nan 8.230 nan 0.000 0.440 16 R N -0.725 119.756 120.500 -0.032 0.000 2.073 16 R HA -0.165 4.174 4.340 -0.001 0.000 0.234 16 R C 2.131 178.437 176.300 0.010 0.000 1.134 16 R CA 2.038 58.117 56.100 -0.035 0.000 0.952 16 R CB -0.328 29.910 30.300 -0.102 0.000 0.850 16 R HN 0.327 nan 8.270 nan 0.000 0.433 17 T N 0.335 114.925 114.554 0.060 0.000 2.720 17 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 17 T C 1.863 176.732 174.700 0.281 0.000 1.037 17 T CA 1.519 63.690 62.100 0.117 0.000 1.144 17 T CB -0.253 68.694 68.868 0.132 0.000 0.864 17 T HN 0.041 nan 8.240 nan 0.000 0.444 18 V N 1.517 121.606 119.914 0.292 0.000 2.407 18 V HA -0.098 4.021 4.120 -0.001 0.000 0.248 18 V C 2.872 179.104 176.094 0.230 0.000 1.055 18 V CA 1.873 64.371 62.300 0.330 0.000 1.049 18 V CB -1.342 30.599 31.823 0.196 0.000 0.662 18 V HN 0.624 nan 8.190 nan 0.000 0.455 19 G N -0.457 108.411 108.800 0.113 0.000 2.443 19 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 19 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 19 G C 1.158 176.038 174.900 -0.034 0.000 1.131 19 G CA 0.773 45.899 45.100 0.043 0.000 0.775 19 G HN 0.510 nan 8.290 nan 0.000 0.547 20 D N 0.118 120.430 120.400 -0.146 0.000 2.264 20 D HA -0.021 4.618 4.640 -0.001 0.000 0.208 20 D C 1.698 177.701 176.300 -0.495 0.000 0.966 20 D CA 0.677 54.439 54.000 -0.397 0.000 0.864 20 D CB -0.104 40.294 40.800 -0.670 0.000 0.933 20 D HN 0.491 nan 8.370 nan 0.000 0.499 21 F N -0.360 119.661 119.950 0.119 0.000 2.602 21 F HA 0.251 4.778 4.527 -0.001 0.000 0.284 21 F C 1.001 176.854 175.800 0.088 0.000 1.111 21 F CA -0.077 58.008 58.000 0.141 0.000 1.405 21 F CB 0.439 39.554 39.000 0.193 0.000 1.121 21 F HN -0.273 nan 8.300 nan 0.000 0.603 22 L N -0.863 120.482 121.223 0.202 0.000 2.346 22 L HA 0.406 4.745 4.340 -0.001 0.000 0.274 22 L C 0.902 177.785 176.870 0.022 0.000 1.007 22 L CA -0.462 54.434 54.840 0.093 0.000 0.818 22 L CB 1.883 43.968 42.059 0.042 0.000 1.284 22 L HN -0.200 nan 8.230 nan 0.000 0.424 23 S N 0.384 116.078 115.700 -0.009 0.000 2.371 23 S HA 0.064 4.534 4.470 -0.001 0.000 0.221 23 S C 0.292 174.830 174.600 -0.103 0.000 1.036 23 S CA 0.819 58.998 58.200 -0.035 0.000 0.965 23 S CB 0.193 63.378 63.200 -0.024 0.000 0.845 23 S HN 0.630 nan 8.310 nan 0.000 0.475 24 E N -0.945 119.157 120.200 -0.162 0.000 2.336 24 E HA 0.758 5.108 4.350 -0.001 0.000 0.267 24 E C -0.942 175.388 176.600 -0.451 0.000 0.906 24 E CA -0.678 55.535 56.400 -0.312 0.000 0.781 24 E CB 2.302 31.873 29.700 -0.214 0.000 1.261 24 E HN 0.289 nan 8.360 nan 0.000 0.436 25 A N 1.764 124.073 122.820 -0.853 0.000 2.557 25 A HA 0.622 4.942 4.320 -0.001 0.000 0.292 25 A C -1.641 175.461 177.584 -0.804 0.000 1.139 25 A CA -0.861 50.707 52.037 -0.783 0.000 0.665 25 A CB 1.524 20.100 19.000 -0.706 0.000 1.285 25 A HN 0.492 nan 8.150 nan 0.000 0.433 26 N N -0.009 118.500 118.700 -0.317 0.000 2.314 26 N HA 0.564 5.303 4.740 -0.001 0.000 0.294 26 N C -1.637 173.965 175.510 0.155 0.000 1.029 26 N CA -0.110 52.928 53.050 -0.020 0.000 0.845 26 N CB 1.081 39.586 38.487 0.030 0.000 1.321 26 N HN 0.489 nan 8.380 nan 0.000 0.481 27 F N 1.865 122.082 119.950 0.445 0.000 2.471 27 F HA 0.347 4.874 4.527 -0.001 0.000 0.365 27 F C 1.022 176.936 175.800 0.189 0.000 1.095 27 F CA -0.410 57.755 58.000 0.276 0.000 1.174 27 F CB 0.584 39.691 39.000 0.179 0.000 1.105 27 F HN 0.184 nan 8.300 nan 0.000 0.535 28 I N 5.112 125.887 120.570 0.341 0.000 2.291 28 I HA 0.216 4.385 4.170 -0.001 0.000 0.290 28 I C -0.691 175.573 176.117 0.246 0.000 1.050 28 I CA -0.589 60.855 61.300 0.240 0.000 1.245 28 I CB 0.833 38.939 38.000 0.177 0.000 1.405 28 I HN 0.219 nan 8.210 nan 0.000 0.478 29 V N 6.017 126.057 119.914 0.210 0.000 2.370 29 V HA 0.513 4.632 4.120 -0.001 0.000 0.283 29 V C 0.345 176.548 176.094 0.181 0.000 1.023 29 V CA -0.238 62.186 62.300 0.206 0.000 0.857 29 V CB 1.450 33.351 31.823 0.130 0.000 0.985 29 V HN 0.888 nan 8.190 nan 0.000 0.443 30 T N 0.823 115.523 114.554 0.244 0.000 2.812 30 T HA 0.413 4.762 4.350 -0.001 0.000 0.294 30 T C 0.884 175.762 174.700 0.297 0.000 1.159 30 T CA -0.511 61.713 62.100 0.207 0.000 1.008 30 T CB 1.883 70.857 68.868 0.177 0.000 1.289 30 T HN 0.599 nan 8.240 nan 0.000 0.514 31 K N 0.742 121.279 120.400 0.228 0.000 2.113 31 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 31 K C 1.667 178.467 176.600 0.333 0.000 1.047 31 K CA 2.030 58.478 56.287 0.269 0.000 0.928 31 K CB -0.423 32.173 32.500 0.160 0.000 0.716 31 K HN 0.746 nan 8.250 nan 0.000 0.446 32 E N 1.381 121.740 120.200 0.265 0.000 2.274 32 E HA 0.027 4.377 4.350 -0.001 0.000 0.194 32 E C 0.988 177.709 176.600 0.201 0.000 0.996 32 E CA 0.994 57.545 56.400 0.252 0.000 0.840 32 E CB 0.235 30.104 29.700 0.281 0.000 0.772 32 E HN 0.503 nan 8.360 nan 0.000 0.491 33 G N 0.494 109.428 108.800 0.222 0.000 2.356 33 G HA2 0.238 4.197 3.960 -0.001 0.000 0.266 33 G HA3 0.238 4.197 3.960 -0.001 0.000 0.266 33 G C -1.582 173.464 174.900 0.243 0.000 1.312 33 G CA -0.578 44.507 45.100 -0.024 0.000 0.922 33 G HN 0.074 nan 8.290 nan 0.000 0.480 34 I N 0.913 121.583 120.570 0.166 0.000 2.406 34 I HA 0.556 4.725 4.170 -0.001 0.000 0.290 34 I C 0.289 176.586 176.117 0.301 0.000 0.999 34 I CA -0.631 60.831 61.300 0.271 0.000 1.124 34 I CB 1.942 40.097 38.000 0.258 0.000 1.289 34 I HN 0.489 nan 8.210 nan 0.000 0.441 35 R N 5.399 126.102 120.500 0.337 0.000 2.514 35 R HA 0.739 5.078 4.340 -0.001 0.000 0.301 35 R C -1.653 174.796 176.300 0.248 0.000 0.962 35 R CA -0.494 55.779 56.100 0.287 0.000 0.882 35 R CB 1.715 32.152 30.300 0.229 0.000 1.143 35 R HN 0.438 nan 8.270 nan 0.000 0.452 36 V N 4.034 124.053 119.914 0.174 0.000 2.443 36 V HA 0.421 4.540 4.120 -0.001 0.000 0.293 36 V C -0.736 175.352 176.094 -0.011 0.000 1.021 36 V CA -0.581 61.788 62.300 0.115 0.000 0.848 36 V CB 1.464 33.379 31.823 0.154 0.000 0.998 36 V HN 0.978 nan 8.190 nan 0.000 0.424 37 S N 2.950 118.633 115.700 -0.029 0.000 2.599 37 S HA 1.033 5.502 4.470 -0.001 0.000 0.287 37 S C -0.275 174.276 174.600 -0.082 0.000 1.105 37 S CA -0.234 57.884 58.200 -0.138 0.000 0.899 37 S CB 2.530 65.699 63.200 -0.052 0.000 1.100 37 S HN 1.448 nan 8.310 nan 0.000 0.482 38 G N 0.119 108.832 108.800 -0.146 0.000 2.451 38 G HA2 0.529 4.488 3.960 -0.001 0.000 0.292 38 G HA3 0.529 4.488 3.960 -0.001 0.000 0.292 38 G C -2.041 172.919 174.900 0.100 0.000 1.427 38 G CA -0.860 44.255 45.100 0.025 0.000 0.792 38 G HN 0.817 nan 8.290 nan 0.000 0.498 39 I N 1.579 122.243 120.570 0.156 0.000 2.474 39 I HA 0.282 4.452 4.170 -0.001 0.000 0.294 39 I C -0.182 176.009 176.117 0.124 0.000 1.005 39 I CA -0.948 60.455 61.300 0.172 0.000 1.113 39 I CB 2.045 40.139 38.000 0.157 0.000 1.289 39 I HN 0.711 nan 8.210 nan 0.000 0.436 40 D N 6.510 126.997 120.400 0.145 0.000 2.368 40 D HA 0.075 4.715 4.640 -0.001 0.000 0.240 40 D C -2.133 174.249 176.300 0.137 0.000 1.169 40 D CA -1.319 52.794 54.000 0.189 0.000 0.906 40 D CB 1.207 42.192 40.800 0.308 0.000 1.187 40 D HN 0.189 nan 8.370 nan 0.000 0.435 41 P HA -0.130 nan 4.420 nan 0.000 0.219 41 P C 1.330 178.688 177.300 0.096 0.000 1.146 41 P CA 1.502 64.659 63.100 0.094 0.000 0.808 41 P CB -0.000 31.749 31.700 0.083 0.000 0.779 42 S N -1.355 114.424 115.700 0.131 0.000 2.593 42 S HA 0.040 4.510 4.470 -0.001 0.000 0.217 42 S C 0.832 175.482 174.600 0.082 0.000 0.966 42 S CA -0.256 58.018 58.200 0.123 0.000 0.914 42 S CB -0.795 62.524 63.200 0.197 0.000 0.776 42 S HN 0.052 nan 8.310 nan 0.000 0.523 43 R N -0.648 119.893 120.500 0.068 0.000 3.641 43 R HA -0.114 4.225 4.340 -0.001 0.000 0.286 43 R C 0.104 176.409 176.300 0.009 0.000 1.153 43 R CA 0.677 56.802 56.100 0.040 0.000 0.775 43 R CB -2.626 27.692 30.300 0.030 0.000 1.215 43 R HN 0.443 nan 8.270 nan 0.000 0.474 44 V N -0.447 119.438 119.914 -0.048 0.000 3.431 44 V HA 0.068 4.188 4.120 -0.001 0.000 0.253 44 V C 0.708 176.708 176.094 -0.155 0.000 1.184 44 V CA 1.011 63.225 62.300 -0.143 0.000 1.104 44 V CB 1.244 32.862 31.823 -0.342 0.000 0.799 44 V HN 0.159 nan 8.190 nan 0.000 0.462 45 V N 0.548 120.389 119.914 -0.122 0.000 2.588 45 V HA 0.497 4.616 4.120 -0.001 0.000 0.304 45 V C -1.048 175.083 176.094 0.062 0.000 1.042 45 V CA -0.687 61.566 62.300 -0.079 0.000 0.877 45 V CB 2.031 33.706 31.823 -0.246 0.000 0.996 45 V HN 0.239 nan 8.190 nan 0.000 0.425 46 F N 7.108 127.035 119.950 -0.039 0.000 2.482 46 F HA 0.865 5.391 4.527 -0.001 0.000 0.331 46 F C -0.779 175.020 175.800 -0.001 0.000 1.115 46 F CA -1.001 56.974 58.000 -0.041 0.000 0.955 46 F CB 1.588 40.525 39.000 -0.106 0.000 1.136 46 F HN 0.455 nan 8.300 nan 0.000 0.452 47 L N 3.104 123.857 121.223 -0.783 0.000 2.341 47 L HA 0.816 5.155 4.340 -0.001 0.000 0.267 47 L C -1.677 174.571 176.870 -1.036 0.000 1.009 47 L CA -0.684 53.640 54.840 -0.861 0.000 0.819 47 L CB 1.969 43.576 42.059 -0.754 0.000 1.323 47 L HN 0.552 nan 8.230 nan 0.000 0.425 48 D N 2.154 122.148 120.400 -0.676 0.000 2.478 48 D HA 0.459 5.098 4.640 -0.001 0.000 0.240 48 D C -1.457 174.782 176.300 -0.102 0.000 1.364 48 D CA -0.164 53.641 54.000 -0.325 0.000 0.987 48 D CB 1.049 41.788 40.800 -0.101 0.000 1.328 48 D HN 0.547 nan 8.370 nan 0.000 0.584 49 I N 3.257 123.759 120.570 -0.113 0.000 2.336 49 I HA 0.436 4.605 4.170 -0.001 0.000 0.292 49 I C -0.489 175.573 176.117 -0.091 0.000 0.991 49 I CA -0.886 60.349 61.300 -0.107 0.000 1.227 49 I CB 0.747 38.687 38.000 -0.101 0.000 1.366 49 I HN 0.331 nan 8.210 nan 0.000 0.466 50 F N 7.793 127.371 119.950 -0.620 0.000 2.427 50 F HA 0.537 5.063 4.527 -0.001 0.000 0.348 50 F C -1.150 174.326 175.800 -0.538 0.000 1.125 50 F CA -1.194 56.433 58.000 -0.621 0.000 0.989 50 F CB 1.227 39.668 39.000 -0.931 0.000 1.165 50 F HN 0.128 nan 8.300 nan 0.000 0.442 51 L N 8.884 129.638 121.223 -0.782 0.000 2.313 51 L HA 0.478 4.817 4.340 -0.001 0.000 0.273 51 L C -2.292 174.002 176.870 -0.960 0.000 1.028 51 L CA -2.720 51.570 54.840 -0.916 0.000 0.871 51 L CB 0.698 42.377 42.059 -0.634 0.000 1.242 51 L HN 0.412 nan 8.230 nan 0.000 0.434 52 P HA 0.134 nan 4.420 nan 0.000 0.269 52 P C 0.961 177.977 177.300 -0.474 0.000 1.215 52 P CA -0.090 62.528 63.100 -0.803 0.000 0.780 52 P CB 0.599 31.990 31.700 -0.515 0.000 0.898 53 S N 0.549 115.970 115.700 -0.466 0.000 2.381 53 S HA -0.252 4.218 4.470 -0.001 0.000 0.230 53 S C 1.761 176.257 174.600 -0.173 0.000 1.052 53 S CA 2.210 60.078 58.200 -0.554 0.000 1.068 53 S CB -1.749 61.348 63.200 -0.172 0.000 0.918 53 S HN 0.452 nan 8.310 nan 0.000 0.448 54 S N 0.605 116.237 115.700 -0.113 0.000 2.481 54 S HA 0.024 4.494 4.470 -0.001 0.000 0.231 54 S C 1.358 175.892 174.600 -0.110 0.000 0.996 54 S CA 0.756 58.919 58.200 -0.063 0.000 0.942 54 S CB -0.585 62.590 63.200 -0.042 0.000 0.768 54 S HN 0.674 nan 8.310 nan 0.000 0.520 55 Y N 1.737 121.823 120.300 -0.357 0.000 2.256 55 Y HA -0.033 4.516 4.550 -0.001 0.000 0.288 55 Y C 0.080 175.659 175.900 -0.535 0.000 1.155 55 Y CA 0.823 58.618 58.100 -0.510 0.000 1.203 55 Y CB -0.213 37.783 38.460 -0.772 0.000 0.980 55 Y HN 0.109 nan 8.280 nan 0.000 0.530 56 F N 1.114 120.989 119.950 -0.125 0.000 2.394 56 F HA 0.252 4.779 4.527 -0.001 0.000 0.340 56 F C 0.739 176.480 175.800 -0.099 0.000 1.105 56 F CA -0.773 57.149 58.000 -0.130 0.000 1.124 56 F CB 0.910 39.911 39.000 0.002 0.000 1.145 56 F HN -0.193 nan 8.300 nan 0.000 0.505 57 E N 1.939 122.176 120.200 0.061 0.000 2.424 57 E HA 0.367 4.717 4.350 -0.001 0.000 0.237 57 E C 0.064 176.697 176.600 0.054 0.000 1.381 57 E CA -0.180 56.229 56.400 0.014 0.000 1.587 57 E CB -0.096 29.580 29.700 -0.039 0.000 1.398 57 E HN 0.761 nan 8.360 nan 0.000 0.439 58 G N 0.712 109.584 108.800 0.119 0.000 2.677 58 G HA2 0.154 4.113 3.960 -0.001 0.000 0.321 58 G HA3 0.154 4.113 3.960 -0.001 0.000 0.321 58 G C -1.581 173.423 174.900 0.172 0.000 1.449 58 G CA -1.145 44.016 45.100 0.102 0.000 1.064 58 G HN 0.075 nan 8.290 nan 0.000 0.627 59 F N 2.560 122.495 119.950 -0.025 0.000 2.588 59 F HA 0.745 5.271 4.527 -0.001 0.000 0.318 59 F C -0.555 175.208 175.800 -0.062 0.000 1.155 59 F CA -0.579 57.381 58.000 -0.067 0.000 0.967 59 F CB 1.889 40.898 39.000 0.015 0.000 1.236 59 F HN 0.782 nan 8.300 nan 0.000 0.455 60 E N 4.684 124.460 120.200 -0.706 0.000 2.352 60 E HA 0.673 5.023 4.350 -0.001 0.000 0.280 60 E C -2.131 174.105 176.600 -0.607 0.000 0.930 60 E CA -1.105 54.985 56.400 -0.518 0.000 0.765 60 E CB 2.378 31.929 29.700 -0.249 0.000 1.219 60 E HN 0.321 nan 8.360 nan 0.000 0.434 61 V N 1.635 121.303 119.914 -0.409 0.000 2.555 61 V HA 0.316 4.435 4.120 -0.001 0.000 0.302 61 V C 0.784 176.783 176.094 -0.158 0.000 1.038 61 V CA -0.313 61.811 62.300 -0.293 0.000 0.887 61 V CB 1.523 33.227 31.823 -0.198 0.000 0.991 61 V HN 0.912 nan 8.190 nan 0.000 0.434 62 S N 1.844 117.469 115.700 -0.125 0.000 2.556 62 S HA 0.242 4.712 4.470 -0.001 0.000 0.216 62 S C 0.312 174.884 174.600 -0.047 0.000 0.970 62 S CA -0.190 57.962 58.200 -0.080 0.000 0.912 62 S CB -0.216 62.938 63.200 -0.076 0.000 0.790 62 S HN 0.932 nan 8.310 nan 0.000 0.504 63 Q N -0.645 119.132 119.800 -0.038 0.000 2.832 63 Q HA 0.430 4.770 4.340 -0.001 0.000 0.322 63 Q C 0.147 176.148 176.000 0.002 0.000 0.842 63 Q CA -0.862 54.934 55.803 -0.013 0.000 0.780 63 Q CB 0.307 29.042 28.738 -0.004 0.000 1.411 63 Q HN 0.056 nan 8.270 nan 0.000 0.490 64 E N 0.937 121.146 120.200 0.016 0.000 2.016 64 E HA -0.021 4.329 4.350 -0.001 0.000 0.190 64 E C -0.230 176.398 176.600 0.046 0.000 0.985 64 E CA 1.233 57.652 56.400 0.031 0.000 0.802 64 E CB 0.442 30.160 29.700 0.030 0.000 0.762 64 E HN 0.337 nan 8.360 nan 0.000 0.448 65 K N 0.518 120.944 120.400 0.044 0.000 2.613 65 K HA 0.169 4.489 4.320 -0.001 0.000 0.248 65 K C -1.707 174.925 176.600 0.054 0.000 0.959 65 K CA -0.373 55.949 56.287 0.059 0.000 0.855 65 K CB 1.464 33.999 32.500 0.058 0.000 1.143 65 K HN 0.041 nan 8.250 nan 0.000 0.437 66 E N 5.370 125.608 120.200 0.064 0.000 2.166 66 E HA 0.318 4.667 4.350 -0.001 0.000 0.275 66 E C -1.018 175.642 176.600 0.100 0.000 0.941 66 E CA -0.688 55.749 56.400 0.063 0.000 0.784 66 E CB 1.043 30.766 29.700 0.038 0.000 1.115 66 E HN 0.514 nan 8.360 nan 0.000 0.399 67 I N 6.184 126.812 120.570 0.097 0.000 2.355 67 I HA 0.302 4.472 4.170 -0.001 0.000 0.288 67 I C -0.443 175.759 176.117 0.142 0.000 0.999 67 I CA -0.552 60.820 61.300 0.121 0.000 1.163 67 I CB 1.227 39.280 38.000 0.088 0.000 1.316 67 I HN 0.470 nan 8.210 nan 0.000 0.454 68 I N 6.206 126.906 120.570 0.216 0.000 2.428 68 I HA 0.341 4.510 4.170 -0.001 0.000 0.279 68 I C 0.666 176.968 176.117 0.309 0.000 1.040 68 I CA -0.385 61.077 61.300 0.270 0.000 1.171 68 I CB 1.279 39.505 38.000 0.377 0.000 1.312 68 I HN 0.598 nan 8.210 nan 0.000 0.470 69 G N 6.268 115.185 108.800 0.196 0.000 2.370 69 G HA2 0.584 4.544 3.960 -0.001 0.000 0.272 69 G HA3 0.584 4.544 3.960 -0.001 0.000 0.272 69 G C -0.841 174.172 174.900 0.190 0.000 1.208 69 G CA -0.146 45.020 45.100 0.110 0.000 0.856 69 G HN 0.568 nan 8.290 nan 0.000 0.500 70 F N -0.086 119.821 119.950 -0.071 0.000 2.619 70 F HA 0.663 5.190 4.527 -0.001 0.000 0.308 70 F C -0.539 175.225 175.800 -0.060 0.000 1.097 70 F CA -1.678 56.289 58.000 -0.055 0.000 0.953 70 F CB 1.892 40.849 39.000 -0.073 0.000 1.287 70 F HN 0.464 nan 8.300 nan 0.000 0.446 71 K N 2.854 123.303 120.400 0.081 0.000 2.258 71 K HA 0.418 4.737 4.320 -0.001 0.000 0.284 71 K C 0.093 176.776 176.600 0.138 0.000 1.051 71 K CA -0.553 55.739 56.287 0.009 0.000 0.923 71 K CB 1.361 33.881 32.500 0.032 0.000 1.046 71 K HN 0.984 nan 8.250 nan 0.000 0.474 72 L N 3.426 124.680 121.223 0.051 0.000 2.131 72 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 72 L C 2.056 178.995 176.870 0.116 0.000 1.092 72 L CA 1.238 56.170 54.840 0.154 0.000 0.759 72 L CB -0.220 41.883 42.059 0.072 0.000 0.903 72 L HN 0.774 nan 8.230 nan 0.000 0.435 73 E N 0.018 120.257 120.200 0.065 0.000 2.072 73 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 73 E C 1.727 178.358 176.600 0.052 0.000 0.985 73 E CA 1.356 57.781 56.400 0.042 0.000 0.801 73 E CB -0.021 29.693 29.700 0.023 0.000 0.750 73 E HN 0.359 nan 8.360 nan 0.000 0.452 74 D N -0.506 119.939 120.400 0.075 0.000 2.097 74 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 74 D C 2.011 178.359 176.300 0.079 0.000 0.989 74 D CA 1.254 55.301 54.000 0.077 0.000 0.827 74 D CB -0.344 40.513 40.800 0.096 0.000 0.966 74 D HN 0.108 nan 8.370 nan 0.000 0.456 75 V N 1.551 121.542 119.914 0.128 0.000 2.358 75 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 75 V C 1.978 178.112 176.094 0.066 0.000 1.047 75 V CA 1.391 63.752 62.300 0.101 0.000 1.035 75 V CB -0.389 31.494 31.823 0.101 0.000 0.658 75 V HN 0.153 nan 8.190 nan 0.000 0.452 76 N N 0.027 118.766 118.700 0.065 0.000 2.331 76 N HA -0.128 4.611 4.740 -0.001 0.000 0.180 76 N C 1.483 176.981 175.510 -0.021 0.000 1.019 76 N CA 1.123 54.184 53.050 0.019 0.000 0.881 76 N CB -0.349 38.145 38.487 0.011 0.000 0.972 76 N HN 0.452 nan 8.380 nan 0.000 0.435 77 D N 0.817 121.206 120.400 -0.018 0.000 2.104 77 D HA -0.063 4.577 4.640 -0.001 0.000 0.194 77 D C 2.024 178.254 176.300 -0.118 0.000 0.994 77 D CA 0.680 54.650 54.000 -0.049 0.000 0.830 77 D CB -0.148 40.638 40.800 -0.023 0.000 0.959 77 D HN 0.279 nan 8.370 nan 0.000 0.452 78 I N 0.117 120.605 120.570 -0.135 0.000 2.353 78 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 78 I C 2.262 178.295 176.117 -0.140 0.000 1.119 78 I CA 0.481 61.595 61.300 -0.311 0.000 1.417 78 I CB -0.011 37.836 38.000 -0.255 0.000 1.078 78 I HN -0.032 nan 8.210 nan 0.000 0.421 79 L N 0.390 121.622 121.223 0.016 0.000 2.201 79 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 79 L C 2.308 179.139 176.870 -0.065 0.000 1.105 79 L CA 1.159 56.065 54.840 0.109 0.000 0.775 79 L CB -0.445 41.687 42.059 0.121 0.000 0.913 79 L HN 0.149 nan 8.230 nan 0.000 0.440 80 K N -0.301 120.030 120.400 -0.114 0.000 2.360 80 K HA -0.124 4.195 4.320 -0.001 0.000 0.201 80 K C 1.870 178.357 176.600 -0.188 0.000 1.046 80 K CA 0.749 56.949 56.287 -0.145 0.000 0.940 80 K CB 0.044 32.476 32.500 -0.113 0.000 0.748 80 K HN 0.213 nan 8.250 nan 0.000 0.465 81 R N 0.381 120.722 120.500 -0.264 0.000 2.276 81 R HA 0.073 4.412 4.340 -0.001 0.000 0.196 81 R C 0.577 176.541 176.300 -0.561 0.000 0.961 81 R CA 0.032 55.936 56.100 -0.326 0.000 1.024 81 R CB -0.308 29.791 30.300 -0.336 0.000 0.940 81 R HN 0.021 nan 8.270 nan 0.000 0.480 82 V N 2.199 121.673 119.914 -0.733 0.000 2.814 82 V HA -0.046 4.073 4.120 -0.001 0.000 0.307 82 V C 0.319 176.166 176.094 -0.411 0.000 1.089 82 V CA 0.402 62.194 62.300 -0.846 0.000 1.212 82 V CB 0.311 31.895 31.823 -0.398 0.000 0.912 82 V HN 0.051 nan 8.190 nan 0.000 0.497 83 L N 5.818 126.838 121.223 -0.338 0.000 2.358 83 L HA 0.511 4.850 4.340 -0.001 0.000 0.268 83 L C 0.416 177.243 176.870 -0.072 0.000 1.032 83 L CA -0.758 53.991 54.840 -0.151 0.000 0.805 83 L CB 1.072 43.065 42.059 -0.111 0.000 1.253 83 L HN 0.566 nan 8.230 nan 0.000 0.452 84 K N 1.237 121.621 120.400 -0.026 0.000 2.447 84 K HA -0.022 4.298 4.320 -0.001 0.000 0.281 84 K C -0.611 175.994 176.600 0.009 0.000 1.031 84 K CA 0.337 56.627 56.287 0.005 0.000 1.019 84 K CB 0.272 32.781 32.500 0.014 0.000 0.918 84 K HN 0.686 nan 8.250 nan 0.000 0.476 85 D N 1.170 121.583 120.400 0.020 0.000 2.704 85 D HA -0.161 4.479 4.640 -0.001 0.000 0.186 85 D C -0.683 175.634 176.300 0.028 0.000 0.957 85 D CA 0.937 54.951 54.000 0.022 0.000 1.011 85 D CB -0.920 39.892 40.800 0.020 0.000 1.064 85 D HN 0.653 nan 8.370 nan 0.000 0.453 86 D N 1.068 121.485 120.400 0.029 0.000 2.488 86 D HA 0.141 4.781 4.640 -0.001 0.000 0.238 86 D C 0.522 176.877 176.300 0.092 0.000 1.138 86 D CA 0.884 54.923 54.000 0.065 0.000 0.873 86 D CB 0.611 41.455 40.800 0.073 0.000 1.183 86 D HN -0.041 nan 8.370 nan 0.000 0.458 87 T N 1.707 116.309 114.554 0.080 0.000 2.899 87 T HA 0.470 4.819 4.350 -0.001 0.000 0.284 87 T C -0.342 174.398 174.700 0.067 0.000 1.004 87 T CA -0.435 61.693 62.100 0.047 0.000 1.043 87 T CB 0.637 69.511 68.868 0.009 0.000 1.013 87 T HN 0.170 nan 8.240 nan 0.000 0.518 88 L N 3.186 124.391 121.223 -0.029 0.000 2.438 88 L HA 0.631 4.971 4.340 -0.001 0.000 0.270 88 L C -1.432 175.310 176.870 -0.213 0.000 0.972 88 L CA -0.377 54.370 54.840 -0.155 0.000 0.831 88 L CB 1.261 43.205 42.059 -0.191 0.000 1.273 88 L HN 0.584 nan 8.230 nan 0.000 0.405 89 I N 5.663 126.089 120.570 -0.239 0.000 2.354 89 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 89 I C -0.997 174.952 176.117 -0.280 0.000 0.989 89 I CA -0.703 60.461 61.300 -0.227 0.000 1.188 89 I CB 1.590 39.489 38.000 -0.168 0.000 1.342 89 I HN 0.436 nan 8.210 nan 0.000 0.457 90 L N 6.618 127.657 121.223 -0.307 0.000 2.280 90 L HA 0.581 4.921 4.340 -0.001 0.000 0.287 90 L C 0.439 177.152 176.870 -0.262 0.000 1.023 90 L CA 0.370 55.023 54.840 -0.312 0.000 0.819 90 L CB 1.206 43.014 42.059 -0.418 0.000 1.212 90 L HN 0.746 nan 8.230 nan 0.000 0.420 91 S N 1.387 116.970 115.700 -0.195 0.000 2.536 91 S HA 0.880 5.349 4.470 -0.001 0.000 0.298 91 S C -0.286 174.245 174.600 -0.115 0.000 1.083 91 S CA -0.551 57.555 58.200 -0.157 0.000 0.995 91 S CB 1.696 64.820 63.200 -0.128 0.000 1.058 91 S HN 0.425 nan 8.310 nan 0.000 0.488 92 S N 0.688 116.327 115.700 -0.102 0.000 2.556 92 S HA 0.841 5.311 4.470 -0.001 0.000 0.271 92 S C -1.086 173.487 174.600 -0.045 0.000 1.135 92 S CA -0.503 57.661 58.200 -0.059 0.000 0.858 92 S CB 0.975 64.144 63.200 -0.051 0.000 1.114 92 S HN 1.161 nan 8.310 nan 0.000 0.468 93 N N 1.598 120.287 118.700 -0.018 0.000 3.418 93 N HA 0.406 5.145 4.740 -0.001 0.000 0.316 93 N C 0.078 175.593 175.510 0.007 0.000 1.601 93 N CA -0.667 52.376 53.050 -0.012 0.000 0.805 93 N CB -0.207 38.270 38.487 -0.016 0.000 1.873 93 N HN 0.402 nan 8.380 nan 0.000 0.615 94 E N -0.874 119.330 120.200 0.007 0.000 2.209 94 E HA -0.032 4.318 4.350 -0.001 0.000 0.196 94 E C 1.366 177.980 176.600 0.024 0.000 0.993 94 E CA 2.300 58.709 56.400 0.016 0.000 0.819 94 E CB -0.289 29.417 29.700 0.011 0.000 0.745 94 E HN 0.703 nan 8.360 nan 0.000 0.477 95 S N -1.223 114.490 115.700 0.022 0.000 2.564 95 S HA 0.402 4.872 4.470 -0.001 0.000 0.231 95 S C 1.017 175.639 174.600 0.037 0.000 1.067 95 S CA 0.632 58.849 58.200 0.028 0.000 0.908 95 S CB 0.365 63.577 63.200 0.021 0.000 0.809 95 S HN 0.122 nan 8.310 nan 0.000 0.491 96 K N 0.481 120.900 120.400 0.032 0.000 2.464 96 K HA 0.798 5.118 4.320 -0.001 0.000 0.253 96 K C -1.404 175.216 176.600 0.033 0.000 0.933 96 K CA -0.741 55.568 56.287 0.036 0.000 0.801 96 K CB 1.083 33.597 32.500 0.025 0.000 1.271 96 K HN 0.591 nan 8.250 nan 0.000 0.430 97 L N 1.439 122.690 121.223 0.048 0.000 2.296 97 L HA 0.682 5.021 4.340 -0.001 0.000 0.286 97 L C -0.306 176.571 176.870 0.012 0.000 1.023 97 L CA 0.177 55.035 54.840 0.031 0.000 0.812 97 L CB 1.905 44.009 42.059 0.075 0.000 1.223 97 L HN 0.755 nan 8.230 nan 0.000 0.421 98 T N 6.280 120.816 114.554 -0.030 0.000 2.794 98 T HA 0.598 4.947 4.350 -0.001 0.000 0.280 98 T C -0.352 174.293 174.700 -0.092 0.000 0.987 98 T CA -0.308 61.768 62.100 -0.039 0.000 0.993 98 T CB 0.971 69.808 68.868 -0.053 0.000 0.939 98 T HN 0.452 nan 8.240 nan 0.000 0.449 99 L N 3.083 124.256 121.223 -0.083 0.000 2.316 99 L HA 0.458 4.798 4.340 -0.001 0.000 0.280 99 L C 0.083 176.779 176.870 -0.290 0.000 1.006 99 L CA -0.673 54.033 54.840 -0.224 0.000 0.836 99 L CB 1.414 43.336 42.059 -0.228 0.000 1.221 99 L HN 0.598 nan 8.230 nan 0.000 0.418 100 T N 3.044 117.378 114.554 -0.366 0.000 2.770 100 T HA 0.543 4.892 4.350 -0.001 0.000 0.283 100 T C -0.406 174.065 174.700 -0.380 0.000 0.988 100 T CA -0.239 61.690 62.100 -0.285 0.000 0.957 100 T CB 0.462 69.230 68.868 -0.167 0.000 0.930 100 T HN 0.081 nan 8.240 nan 0.000 0.443 101 F N 1.990 121.934 119.950 -0.009 0.000 2.404 101 F HA 0.431 4.957 4.527 -0.001 0.000 0.339 101 F C 0.962 176.704 175.800 -0.097 0.000 1.105 101 F CA -0.696 57.276 58.000 -0.048 0.000 1.087 101 F CB 1.152 40.130 39.000 -0.037 0.000 1.143 101 F HN 0.375 nan 8.300 nan 0.000 0.491 102 D N 1.413 121.878 120.400 0.109 0.000 2.649 102 D HA 0.571 5.210 4.640 -0.001 0.000 0.249 102 D C 0.157 176.473 176.300 0.027 0.000 1.112 102 D CA 0.049 54.066 54.000 0.029 0.000 0.850 102 D CB 2.216 43.022 40.800 0.011 0.000 1.399 102 D HN 0.789 nan 8.370 nan 0.000 0.503 103 G N 2.132 110.938 108.800 0.010 0.000 2.483 103 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.090 103 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.090 103 G C 0.669 175.605 174.900 0.060 0.000 0.984 103 G CA -0.205 44.910 45.100 0.025 0.000 1.325 103 G HN 0.408 nan 8.290 nan 0.000 0.561 104 E N -0.096 120.155 120.200 0.085 0.000 2.070 104 E HA 0.034 4.384 4.350 -0.001 0.000 0.197 104 E C 0.793 177.601 176.600 0.348 0.000 1.004 104 E CA 1.905 58.428 56.400 0.204 0.000 0.805 104 E CB -0.169 29.704 29.700 0.287 0.000 0.744 104 E HN 0.496 nan 8.360 nan 0.000 0.451 105 F N -2.504 117.466 119.950 0.033 0.000 2.779 105 F HA 0.439 4.965 4.527 -0.001 0.000 0.316 105 F C -0.941 174.890 175.800 0.051 0.000 1.164 105 F CA -1.371 56.648 58.000 0.032 0.000 0.924 105 F CB 1.253 40.266 39.000 0.021 0.000 1.348 105 F HN -0.453 nan 8.300 nan 0.000 0.467 106 T N 2.416 117.001 114.554 0.051 0.000 2.845 106 T HA 0.626 4.975 4.350 -0.001 0.000 0.288 106 T C -0.746 173.894 174.700 -0.100 0.000 0.980 106 T CA -0.776 61.294 62.100 -0.050 0.000 1.071 106 T CB 0.762 69.641 68.868 0.019 0.000 0.941 106 T HN 0.777 nan 8.240 nan 0.000 0.487 107 R N 0.503 120.925 120.500 -0.129 0.000 2.566 107 R HA 0.695 5.035 4.340 -0.001 0.000 0.271 107 R C -1.717 174.532 176.300 -0.084 0.000 1.071 107 R CA -0.864 55.163 56.100 -0.121 0.000 0.915 107 R CB 1.325 31.515 30.300 -0.184 0.000 1.228 107 R HN 0.474 nan 8.270 nan 0.000 0.449 108 S N 1.918 117.480 115.700 -0.231 0.000 2.526 108 S HA 0.691 5.160 4.470 -0.001 0.000 0.293 108 S C -1.380 172.991 174.600 -0.383 0.000 1.092 108 S CA -0.537 57.549 58.200 -0.190 0.000 0.980 108 S CB 1.019 64.145 63.200 -0.123 0.000 1.048 108 S HN 0.424 nan 8.310 nan 0.000 0.483 109 F N 1.408 121.341 119.950 -0.029 0.000 2.493 109 F HA 0.436 4.962 4.527 -0.001 0.000 0.329 109 F C 0.447 176.236 175.800 -0.018 0.000 1.126 109 F CA -0.628 57.374 58.000 0.004 0.000 0.937 109 F CB 1.472 40.499 39.000 0.046 0.000 1.146 109 F HN 0.451 nan 8.300 nan 0.000 0.442 110 E N 2.947 123.235 120.200 0.148 0.000 2.175 110 E HA 0.550 4.899 4.350 -0.001 0.000 0.278 110 E C -1.635 175.028 176.600 0.106 0.000 0.969 110 E CA -0.864 55.587 56.400 0.086 0.000 0.796 110 E CB 1.561 31.287 29.700 0.043 0.000 1.104 110 E HN 0.458 nan 8.360 nan 0.000 0.395 111 L N 6.702 127.977 121.223 0.087 0.000 2.404 111 L HA 0.440 4.780 4.340 -0.001 0.000 0.272 111 L C -2.616 174.303 176.870 0.082 0.000 0.980 111 L CA -2.161 52.735 54.840 0.093 0.000 0.836 111 L CB 1.780 43.902 42.059 0.105 0.000 1.238 111 L HN 0.407 nan 8.230 nan 0.000 0.408 112 P HA 0.155 nan 4.420 nan 0.000 0.268 112 P C -0.616 176.734 177.300 0.083 0.000 1.204 112 P CA -0.090 63.050 63.100 0.067 0.000 0.768 112 P CB 0.431 32.165 31.700 0.056 0.000 0.842 113 L N 3.783 125.054 121.223 0.081 0.000 2.426 113 L HA 0.267 4.606 4.340 -0.001 0.000 0.271 113 L C 0.715 177.632 176.870 0.079 0.000 1.169 113 L CA 0.026 54.926 54.840 0.099 0.000 0.836 113 L CB 0.031 42.147 42.059 0.095 0.000 1.112 113 L HN 0.299 nan 8.230 nan 0.000 0.465 114 I N 1.877 122.497 120.570 0.083 0.000 2.648 114 I HA 0.204 4.374 4.170 -0.001 0.000 0.304 114 I C -0.049 176.089 176.117 0.035 0.000 1.009 114 I CA -0.772 60.557 61.300 0.049 0.000 1.114 114 I CB 1.877 39.898 38.000 0.036 0.000 1.293 114 I HN 0.508 nan 8.210 nan 0.000 0.449 115 Q N 4.071 123.883 119.800 0.020 0.000 2.288 115 Q HA 0.372 4.711 4.340 -0.001 0.000 0.258 115 Q C -1.142 174.852 176.000 -0.010 0.000 0.957 115 Q CA -0.186 55.624 55.803 0.012 0.000 0.919 115 Q CB 1.741 30.486 28.738 0.012 0.000 1.185 115 Q HN 0.327 nan 8.270 nan 0.000 0.408 116 V N 2.894 122.796 119.914 -0.019 0.000 2.482 116 V HA 0.166 4.286 4.120 -0.001 0.000 0.295 116 V C -0.118 175.958 176.094 -0.030 0.000 1.026 116 V CA -0.888 61.383 62.300 -0.048 0.000 0.856 116 V CB 1.965 33.722 31.823 -0.109 0.000 1.001 116 V HN 0.650 nan 8.190 nan 0.000 0.424 117 E N 2.821 123.006 120.200 -0.024 0.000 2.392 117 E HA 0.298 4.648 4.350 -0.001 0.000 0.264 117 E C 0.510 177.103 176.600 -0.012 0.000 1.024 117 E CA 0.169 56.561 56.400 -0.012 0.000 0.903 117 E CB 0.847 30.541 29.700 -0.009 0.000 0.963 117 E HN 0.881 nan 8.360 nan 0.000 0.432 118 S N 2.392 118.092 115.700 -0.000 0.000 2.572 118 S HA 0.088 4.557 4.470 -0.001 0.000 0.279 118 S C 0.346 174.953 174.600 0.011 0.000 1.341 118 S CA -0.757 57.449 58.200 0.009 0.000 1.043 118 S CB 1.277 64.488 63.200 0.018 0.000 0.887 118 S HN 0.458 nan 8.310 nan 0.000 0.516 119 T N 1.609 116.181 114.554 0.028 0.000 2.884 119 T HA 0.155 4.505 4.350 -0.001 0.000 0.298 119 T C -0.040 174.670 174.700 0.018 0.000 0.998 119 T CA -0.227 61.897 62.100 0.040 0.000 1.124 119 T CB 0.365 69.293 68.868 0.101 0.000 0.931 119 T HN 0.753 nan 8.240 nan 0.000 0.531 120 Q N 6.683 126.474 119.800 -0.015 0.000 2.324 120 Q HA 0.280 4.620 4.340 -0.001 0.000 0.257 120 Q C -2.137 173.793 176.000 -0.116 0.000 1.080 120 Q CA -1.602 54.169 55.803 -0.054 0.000 0.907 120 Q CB 0.557 29.262 28.738 -0.054 0.000 1.274 120 Q HN 0.389 nan 8.270 nan 0.000 0.434 121 P HA 0.172 nan 4.420 nan 0.000 0.271 121 P C -2.478 174.524 177.300 -0.497 0.000 1.218 121 P CA -0.960 61.876 63.100 -0.441 0.000 0.780 121 P CB 0.226 31.714 31.700 -0.354 0.000 0.901 122 P HA 0.073 nan 4.420 nan 0.000 0.279 122 P C -0.334 176.687 177.300 -0.465 0.000 1.276 122 P CA -0.432 62.366 63.100 -0.503 0.000 0.801 122 P CB 0.191 31.593 31.700 -0.497 0.000 1.127 123 S N -0.654 114.862 115.700 -0.306 0.000 2.670 123 S HA 0.038 4.507 4.470 -0.001 0.000 0.308 123 S C 0.828 175.253 174.600 -0.292 0.000 1.232 123 S CA -0.391 57.661 58.200 -0.245 0.000 1.126 123 S CB -0.515 62.582 63.200 -0.171 0.000 0.897 123 S HN 0.277 nan 8.310 nan 0.000 0.508 124 V N 3.257 123.006 119.914 -0.275 0.000 3.359 124 V HA 0.201 4.320 4.120 -0.001 0.000 0.245 124 V C 1.370 177.437 176.094 -0.044 0.000 1.247 124 V CA 0.316 62.452 62.300 -0.273 0.000 1.145 124 V CB -0.215 31.387 31.823 -0.369 0.000 0.906 124 V HN 0.954 nan 8.190 nan 0.000 0.464 125 N N 1.901 120.555 118.700 -0.077 0.000 3.050 125 N HA 0.205 4.944 4.740 -0.001 0.000 0.289 125 N C -0.589 174.854 175.510 -0.113 0.000 1.209 125 N CA -0.141 52.878 53.050 -0.052 0.000 1.154 125 N CB -0.088 38.365 38.487 -0.056 0.000 1.444 125 N HN 0.381 nan 8.380 nan 0.000 0.529 126 L N 0.947 122.057 121.223 -0.189 0.000 2.375 126 L HA 0.375 4.715 4.340 -0.001 0.000 0.268 126 L C 0.394 176.962 176.870 -0.504 0.000 1.058 126 L CA -0.870 53.709 54.840 -0.435 0.000 0.803 126 L CB 1.200 42.808 42.059 -0.753 0.000 1.212 126 L HN 0.165 nan 8.230 nan 0.000 0.451 127 E N 2.208 122.163 120.200 -0.407 0.000 1.993 127 E HA 0.267 4.616 4.350 -0.001 0.000 0.271 127 E C -1.058 175.379 176.600 -0.271 0.000 1.008 127 E CA -0.175 56.089 56.400 -0.228 0.000 0.814 127 E CB 0.504 30.139 29.700 -0.108 0.000 1.098 127 E HN 0.201 nan 8.360 nan 0.000 0.407 128 F N 4.231 124.212 119.950 0.051 0.000 2.445 128 F HA 0.167 4.693 4.527 -0.001 0.000 0.359 128 F C -0.775 175.072 175.800 0.078 0.000 1.101 128 F CA -1.791 56.268 58.000 0.097 0.000 1.177 128 F CB 0.666 39.787 39.000 0.202 0.000 1.110 128 F HN 0.282 nan 8.300 nan 0.000 0.522 129 P HA -0.104 nan 4.420 nan 0.000 0.229 129 P C -0.225 177.180 177.300 0.175 0.000 1.160 129 P CA 1.090 64.261 63.100 0.119 0.000 0.777 129 P CB 0.245 31.974 31.700 0.049 0.000 0.814 130 F N 0.557 120.519 119.950 0.020 0.000 2.556 130 F HA 0.510 5.037 4.527 -0.000 0.000 0.314 130 F C -0.615 175.248 175.800 0.104 0.000 1.106 130 F CA -0.972 57.037 58.000 0.015 0.000 0.911 130 F CB 2.000 40.934 39.000 -0.110 0.000 1.190 130 F HN -0.431 nan 8.300 nan 0.000 0.448 131 K N 4.673 124.698 120.400 -0.625 0.000 2.482 131 K HA 0.848 5.167 4.320 -0.001 0.000 0.251 131 K C -1.476 174.686 176.600 -0.729 0.000 0.936 131 K CA -0.924 55.031 56.287 -0.553 0.000 0.791 131 K CB 2.182 34.447 32.500 -0.391 0.000 1.213 131 K HN 0.618 nan 8.250 nan 0.000 0.428 132 A N 2.533 125.067 122.820 -0.478 0.000 2.454 132 A HA 0.559 4.878 4.320 -0.001 0.000 0.302 132 A C -1.332 176.063 177.584 -0.314 0.000 1.079 132 A CA -0.731 51.118 52.037 -0.313 0.000 0.731 132 A CB 1.494 20.466 19.000 -0.047 0.000 1.299 132 A HN 0.661 nan 8.150 nan 0.000 0.413 133 Q N 0.111 119.775 119.800 -0.226 0.000 2.337 133 Q HA 0.738 5.077 4.340 -0.001 0.000 0.266 133 Q C -1.092 174.835 176.000 -0.122 0.000 1.023 133 Q CA -0.605 55.083 55.803 -0.191 0.000 0.829 133 Q CB 2.526 31.167 28.738 -0.161 0.000 1.306 133 Q HN 0.747 nan 8.270 nan 0.000 0.449 134 L N -1.605 119.556 121.223 -0.104 0.000 2.600 134 L HA 0.605 4.944 4.340 -0.001 0.000 0.257 134 L C -1.217 175.639 176.870 -0.024 0.000 1.048 134 L CA -1.366 53.445 54.840 -0.049 0.000 0.869 134 L CB 1.115 43.165 42.059 -0.015 0.000 1.482 134 L HN 0.436 nan 8.230 nan 0.000 0.408 135 L N 0.917 122.146 121.223 0.010 0.000 2.453 135 L HA 0.174 4.513 4.340 -0.001 0.000 0.272 135 L C 1.281 178.201 176.870 0.084 0.000 1.182 135 L CA -0.042 54.819 54.840 0.035 0.000 0.858 135 L CB 1.265 43.343 42.059 0.033 0.000 1.120 135 L HN 0.828 nan 8.230 nan 0.000 0.474 136 T N 2.536 117.151 114.554 0.101 0.000 2.833 136 T HA -0.178 4.172 4.350 -0.001 0.000 0.269 136 T C 1.758 176.586 174.700 0.214 0.000 1.054 136 T CA 1.137 63.352 62.100 0.192 0.000 1.135 136 T CB -0.078 68.927 68.868 0.227 0.000 0.869 136 T HN 0.584 nan 8.240 nan 0.000 0.466 137 I N 1.068 121.713 120.570 0.125 0.000 2.226 137 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 137 I C 2.306 178.486 176.117 0.104 0.000 1.100 137 I CA 1.299 62.655 61.300 0.093 0.000 1.374 137 I CB -0.291 37.737 38.000 0.046 0.000 1.057 137 I HN 0.219 nan 8.210 nan 0.000 0.413 138 T N 1.065 115.684 114.554 0.108 0.000 2.652 138 T HA -0.275 4.075 4.350 -0.001 0.000 0.267 138 T C 1.589 176.385 174.700 0.160 0.000 1.039 138 T CA 2.070 64.230 62.100 0.099 0.000 1.153 138 T CB -0.701 68.213 68.868 0.075 0.000 0.863 138 T HN 0.469 nan 8.240 nan 0.000 0.428 139 F N 2.296 122.294 119.950 0.080 0.000 2.065 139 F HA -0.119 4.408 4.527 0.000 0.000 0.298 139 F C 2.496 178.362 175.800 0.110 0.000 1.112 139 F CA 1.385 59.467 58.000 0.136 0.000 1.212 139 F CB -0.689 38.387 39.000 0.127 0.000 0.975 139 F HN 0.149 nan 8.300 nan 0.000 0.476 140 A N -0.156 122.775 122.820 0.186 0.000 1.902 140 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 140 A C 1.956 179.501 177.584 -0.065 0.000 1.181 140 A CA 1.911 53.969 52.037 0.035 0.000 0.623 140 A CB -1.041 18.036 19.000 0.127 0.000 0.818 140 A HN 0.473 nan 8.150 nan 0.000 0.443 141 D N 0.060 120.449 120.400 -0.017 0.000 2.084 141 D HA -0.122 4.517 4.640 -0.001 0.000 0.194 141 D C 1.827 178.098 176.300 -0.048 0.000 0.990 141 D CA 1.254 55.238 54.000 -0.026 0.000 0.826 141 D CB -0.354 40.445 40.800 -0.002 0.000 0.971 141 D HN 0.497 nan 8.370 nan 0.000 0.453 142 I N 0.712 121.256 120.570 -0.043 0.000 2.226 142 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 142 I C 2.147 178.206 176.117 -0.096 0.000 1.100 142 I CA 0.574 61.861 61.300 -0.023 0.000 1.374 142 I CB -0.041 38.007 38.000 0.080 0.000 1.057 142 I HN 0.017 nan 8.210 nan 0.000 0.413 143 I N 0.395 120.810 120.570 -0.259 0.000 2.252 143 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 143 I C 2.101 178.105 176.117 -0.189 0.000 1.102 143 I CA 1.527 62.630 61.300 -0.330 0.000 1.385 143 I CB -1.366 36.271 38.000 -0.605 0.000 1.064 143 I HN 0.234 nan 8.210 nan 0.000 0.414 144 D N 1.042 121.355 120.400 -0.146 0.000 2.123 144 D HA -0.196 4.443 4.640 -0.001 0.000 0.196 144 D C 2.140 178.401 176.300 -0.066 0.000 0.992 144 D CA 1.237 55.183 54.000 -0.089 0.000 0.833 144 D CB -0.137 40.624 40.800 -0.066 0.000 0.954 144 D HN 0.433 nan 8.370 nan 0.000 0.455 145 E N -0.283 119.883 120.200 -0.057 0.000 2.150 145 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 145 E C 2.057 178.639 176.600 -0.031 0.000 0.985 145 E CA 0.440 56.819 56.400 -0.034 0.000 0.814 145 E CB 0.066 29.753 29.700 -0.021 0.000 0.752 145 E HN 0.290 nan 8.360 nan 0.000 0.466 146 L N 0.530 121.727 121.223 -0.043 0.000 2.477 146 L HA 0.000 4.340 4.340 -0.001 0.000 0.220 146 L C 2.443 179.287 176.870 -0.044 0.000 1.106 146 L CA 0.484 55.304 54.840 -0.033 0.000 0.851 146 L CB -0.200 41.841 42.059 -0.029 0.000 0.994 146 L HN 0.148 nan 8.230 nan 0.000 0.462 147 S N -1.144 114.518 115.700 -0.063 0.000 2.442 147 S HA -0.216 4.254 4.470 -0.001 0.000 0.236 147 S C 1.438 176.011 174.600 -0.045 0.000 1.007 147 S CA 1.469 59.632 58.200 -0.062 0.000 0.965 147 S CB -0.231 62.925 63.200 -0.074 0.000 0.773 147 S HN 0.357 nan 8.310 nan 0.000 0.504 148 D N 0.318 120.696 120.400 -0.036 0.000 2.349 148 D HA 0.270 4.909 4.640 -0.001 0.000 0.214 148 D C 1.393 177.680 176.300 -0.020 0.000 1.063 148 D CA 0.101 54.083 54.000 -0.029 0.000 0.847 148 D CB -0.086 40.698 40.800 -0.026 0.000 0.933 148 D HN 0.418 nan 8.370 nan 0.000 0.513 149 L N -1.029 120.183 121.223 -0.017 0.000 2.307 149 L HA 0.353 4.692 4.340 -0.001 0.000 0.211 149 L C 1.302 178.169 176.870 -0.005 0.000 1.099 149 L CA 0.312 55.147 54.840 -0.008 0.000 0.816 149 L CB 0.148 42.206 42.059 -0.001 0.000 0.952 149 L HN 0.043 nan 8.230 nan 0.000 0.455 150 G N -1.129 107.665 108.800 -0.009 0.000 2.506 150 G HA2 0.218 4.177 3.960 -0.001 0.000 0.292 150 G HA3 0.218 4.177 3.960 -0.001 0.000 0.292 150 G C -0.534 174.362 174.900 -0.007 0.000 1.425 150 G CA -0.484 44.614 45.100 -0.004 0.000 0.788 150 G HN -0.057 nan 8.290 nan 0.000 0.490 151 E N -1.445 118.754 120.200 -0.002 0.000 2.442 151 E HA 0.224 4.573 4.350 -0.001 0.000 0.195 151 E C 0.211 176.823 176.600 0.019 0.000 1.030 151 E CA 0.374 56.773 56.400 -0.002 0.000 0.869 151 E CB 0.859 30.558 29.700 -0.002 0.000 0.857 151 E HN 0.148 nan 8.360 nan 0.000 0.505 152 V N 1.894 121.823 119.914 0.026 0.000 2.531 152 V HA 0.237 4.356 4.120 -0.001 0.000 0.301 152 V C -0.880 175.239 176.094 0.043 0.000 1.034 152 V CA -0.893 61.434 62.300 0.045 0.000 0.865 152 V CB 1.892 33.737 31.823 0.037 0.000 0.995 152 V HN 0.043 nan 8.190 nan 0.000 0.424 153 L N 5.598 126.858 121.223 0.062 0.000 2.265 153 L HA 0.499 4.838 4.340 -0.001 0.000 0.289 153 L C 0.189 177.113 176.870 0.090 0.000 1.033 153 L CA 0.335 55.204 54.840 0.049 0.000 0.814 153 L CB 0.749 42.804 42.059 -0.006 0.000 1.203 153 L HN 0.601 nan 8.230 nan 0.000 0.423 154 N N 6.312 125.069 118.700 0.095 0.000 2.499 154 N HA 0.425 5.165 4.740 -0.001 0.000 0.281 154 N C -0.984 174.649 175.510 0.206 0.000 1.098 154 N CA -0.127 53.002 53.050 0.131 0.000 0.979 154 N CB 1.474 40.035 38.487 0.125 0.000 1.121 154 N HN 0.517 nan 8.380 nan 0.000 0.466 155 I N 2.893 123.598 120.570 0.224 0.000 2.499 155 I HA 0.257 4.426 4.170 -0.001 0.000 0.288 155 I C -0.305 176.010 176.117 0.330 0.000 1.048 155 I CA -0.766 60.652 61.300 0.196 0.000 1.062 155 I CB 1.808 39.723 38.000 -0.141 0.000 1.238 155 I HN 0.509 nan 8.210 nan 0.000 0.426 156 H N 3.232 122.459 119.070 0.262 0.000 2.961 156 H HA 0.649 5.205 4.556 -0.001 0.000 0.371 156 H C -1.613 173.891 175.328 0.293 0.000 1.190 156 H CA -0.912 55.336 56.048 0.333 0.000 1.138 156 H CB 1.896 31.765 29.762 0.178 0.000 1.816 156 H HN 0.504 nan 8.280 nan 0.000 0.551 157 S N 1.909 117.708 115.700 0.165 0.000 2.501 157 S HA 0.578 5.047 4.470 -0.001 0.000 0.301 157 S C -0.410 174.230 174.600 0.066 0.000 1.096 157 S CA -1.035 57.063 58.200 -0.170 0.000 1.063 157 S CB 2.525 65.209 63.200 -0.859 0.000 1.042 157 S HN 0.688 nan 8.310 nan 0.000 0.494 158 K N 0.937 121.420 120.400 0.138 0.000 2.565 158 K HA 0.202 4.521 4.320 -0.001 0.000 0.249 158 K C -0.808 175.885 176.600 0.155 0.000 0.958 158 K CA -0.297 56.101 56.287 0.186 0.000 0.806 158 K CB 0.846 33.502 32.500 0.261 0.000 1.194 158 K HN 0.745 nan 8.250 nan 0.000 0.434 159 E N 2.850 123.123 120.200 0.122 0.000 2.202 159 E HA -0.338 4.011 4.350 -0.001 0.000 0.214 159 E C -0.703 175.974 176.600 0.128 0.000 1.303 159 E CA 1.516 57.984 56.400 0.113 0.000 0.714 159 E CB -1.418 28.334 29.700 0.088 0.000 1.130 159 E HN 1.005 nan 8.360 nan 0.000 0.356 160 N N -1.802 117.015 118.700 0.196 0.000 2.965 160 N HA -0.201 4.539 4.740 -0.001 0.000 0.232 160 N C -0.269 175.364 175.510 0.205 0.000 0.913 160 N CA 1.348 54.572 53.050 0.291 0.000 0.981 160 N CB -0.434 38.158 38.487 0.174 0.000 1.077 160 N HN 0.294 nan 8.380 nan 0.000 0.589 161 K N 0.754 121.192 120.400 0.063 0.000 2.118 161 K HA 0.502 4.821 4.320 -0.001 0.000 0.267 161 K C -0.584 175.847 176.600 -0.282 0.000 0.991 161 K CA -0.570 55.639 56.287 -0.130 0.000 0.916 161 K CB 1.621 33.995 32.500 -0.210 0.000 1.041 161 K HN 0.009 nan 8.250 nan 0.000 0.455 162 L N 2.920 123.874 121.223 -0.447 0.000 2.322 162 L HA 0.386 4.725 4.340 -0.001 0.000 0.281 162 L C -1.694 174.711 176.870 -0.776 0.000 1.014 162 L CA -0.385 54.175 54.840 -0.467 0.000 0.815 162 L CB 0.752 42.672 42.059 -0.232 0.000 1.247 162 L HN 0.435 nan 8.230 nan 0.000 0.421 163 Y N 4.842 124.874 120.300 -0.447 0.000 2.364 163 Y HA 0.519 5.068 4.550 -0.001 0.000 0.340 163 Y C -0.681 175.156 175.900 -0.105 0.000 0.975 163 Y CA -0.387 57.471 58.100 -0.402 0.000 1.089 163 Y CB 1.568 39.630 38.460 -0.664 0.000 1.192 163 Y HN 0.404 nan 8.280 nan 0.000 0.454 164 F N 2.682 122.645 119.950 0.022 0.000 2.427 164 F HA 0.488 5.014 4.527 -0.001 0.000 0.346 164 F C 0.068 175.912 175.800 0.073 0.000 1.120 164 F CA -0.776 57.239 58.000 0.025 0.000 1.033 164 F CB 1.349 40.334 39.000 -0.025 0.000 1.126 164 F HN 0.410 nan 8.300 nan 0.000 0.462 165 E N 2.267 122.634 120.200 0.279 0.000 2.317 165 E HA 0.510 4.859 4.350 -0.001 0.000 0.270 165 E C -1.474 175.198 176.600 0.120 0.000 0.885 165 E CA -0.938 55.575 56.400 0.188 0.000 0.760 165 E CB 3.575 33.392 29.700 0.197 0.000 1.227 165 E HN 0.233 nan 8.360 nan 0.000 0.434 166 V N 3.742 123.707 119.914 0.084 0.000 2.378 166 V HA 0.406 4.526 4.120 -0.001 0.000 0.288 166 V C -0.382 175.737 176.094 0.043 0.000 1.016 166 V CA -0.549 61.782 62.300 0.052 0.000 0.840 166 V CB 1.073 32.916 31.823 0.034 0.000 0.994 166 V HN 0.539 nan 8.190 nan 0.000 0.431 167 I N 3.992 124.583 120.570 0.035 0.000 2.377 167 I HA 0.768 4.937 4.170 -0.001 0.000 0.293 167 I C 0.791 176.917 176.117 0.015 0.000 0.987 167 I CA 0.167 61.481 61.300 0.023 0.000 1.185 167 I CB 1.812 39.822 38.000 0.018 0.000 1.341 167 I HN 0.718 nan 8.210 nan 0.000 0.455 168 G N 2.951 111.758 108.800 0.011 0.000 2.714 168 G HA2 0.306 4.265 3.960 -0.001 0.000 0.292 168 G HA3 0.306 4.265 3.960 -0.001 0.000 0.292 168 G C -0.169 174.734 174.900 0.004 0.000 1.308 168 G CA -0.375 44.729 45.100 0.007 0.000 0.964 168 G HN 0.523 nan 8.290 nan 0.000 0.484 169 D N -0.287 120.114 120.400 0.003 0.000 2.144 169 D HA -0.071 4.569 4.640 -0.001 0.000 0.200 169 D C 1.906 178.207 176.300 0.001 0.000 0.978 169 D CA 1.051 55.051 54.000 0.001 0.000 0.833 169 D CB 0.273 41.073 40.800 0.000 0.000 0.961 169 D HN 0.199 nan 8.370 nan 0.000 0.470 170 L N -0.896 120.328 121.223 0.002 0.000 2.959 170 L HA 0.282 4.622 4.340 -0.001 0.000 0.259 170 L C 0.253 177.125 176.870 0.004 0.000 1.185 170 L CA -0.255 54.586 54.840 0.002 0.000 0.998 170 L CB 0.696 42.756 42.059 0.002 0.000 1.337 170 L HN -0.174 nan 8.230 nan 0.000 0.555 171 S N -0.751 114.952 115.700 0.005 0.000 2.578 171 S HA 0.509 4.979 4.470 -0.001 0.000 0.285 171 S C -0.953 173.654 174.600 0.012 0.000 1.126 171 S CA -0.280 57.925 58.200 0.008 0.000 0.878 171 S CB 1.889 65.094 63.200 0.008 0.000 1.091 171 S HN -0.012 nan 8.310 nan 0.000 0.450 172 T N 2.970 117.534 114.554 0.017 0.000 2.861 172 T HA 0.777 5.126 4.350 -0.001 0.000 0.287 172 T C -0.513 174.207 174.700 0.033 0.000 1.003 172 T CA -0.343 61.773 62.100 0.025 0.000 0.977 172 T CB 1.575 70.458 68.868 0.024 0.000 0.996 172 T HN 0.946 nan 8.240 nan 0.000 0.448 173 A N 3.103 125.949 122.820 0.043 0.000 2.317 173 A HA 0.817 5.136 4.320 -0.001 0.000 0.327 173 A C -0.304 177.327 177.584 0.079 0.000 1.178 173 A CA -0.660 51.407 52.037 0.051 0.000 0.817 173 A CB 0.878 19.904 19.000 0.043 0.000 1.189 173 A HN 0.723 nan 8.150 nan 0.000 0.489 174 K N 1.860 122.311 120.400 0.085 0.000 2.482 174 K HA 0.634 4.954 4.320 -0.001 0.000 0.251 174 K C -1.891 174.773 176.600 0.106 0.000 0.936 174 K CA -0.436 55.925 56.287 0.124 0.000 0.791 174 K CB 2.108 34.685 32.500 0.128 0.000 1.213 174 K HN 0.469 nan 8.250 nan 0.000 0.428 175 V N 2.934 122.913 119.914 0.109 0.000 2.588 175 V HA 0.345 4.464 4.120 -0.001 0.000 0.304 175 V C -0.734 175.303 176.094 -0.094 0.000 1.042 175 V CA -0.844 61.465 62.300 0.014 0.000 0.877 175 V CB 1.568 33.392 31.823 0.003 0.000 0.996 175 V HN 0.826 nan 8.190 nan 0.000 0.425 176 E N 4.288 124.396 120.200 -0.153 0.000 2.113 176 E HA 0.594 4.943 4.350 -0.001 0.000 0.273 176 E C -1.758 174.605 176.600 -0.396 0.000 0.924 176 E CA -0.656 55.498 56.400 -0.410 0.000 0.764 176 E CB 1.333 30.891 29.700 -0.237 0.000 1.104 176 E HN 0.546 nan 8.360 nan 0.000 0.406 177 L N 3.495 124.405 121.223 -0.522 0.000 2.317 177 L HA 0.499 4.838 4.340 -0.001 0.000 0.281 177 L C -0.342 176.348 176.870 -0.300 0.000 1.024 177 L CA -0.296 54.326 54.840 -0.363 0.000 0.810 177 L CB 1.861 43.684 42.059 -0.393 0.000 1.240 177 L HN 0.597 nan 8.230 nan 0.000 0.427 178 S N -1.675 113.915 115.700 -0.183 0.000 2.547 178 S HA 0.360 4.829 4.470 -0.001 0.000 0.270 178 S C 0.611 175.166 174.600 -0.075 0.000 1.150 178 S CA -0.083 58.045 58.200 -0.120 0.000 0.850 178 S CB 1.258 64.390 63.200 -0.113 0.000 1.118 178 S HN 0.693 nan 8.310 nan 0.000 0.461 179 T N -1.252 113.273 114.554 -0.049 0.000 2.833 179 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 179 T C 1.128 175.807 174.700 -0.035 0.000 1.054 179 T CA 1.726 63.802 62.100 -0.040 0.000 1.135 179 T CB -0.820 68.030 68.868 -0.031 0.000 0.869 179 T HN 0.620 nan 8.240 nan 0.000 0.466 180 D N 2.676 123.056 120.400 -0.034 0.000 2.106 180 D HA -0.136 4.504 4.640 -0.001 0.000 0.191 180 D C 1.942 178.224 176.300 -0.031 0.000 0.997 180 D CA 1.798 55.782 54.000 -0.027 0.000 0.834 180 D CB -0.408 40.379 40.800 -0.023 0.000 0.956 180 D HN 0.697 nan 8.370 nan 0.000 0.448 181 N N -0.572 118.102 118.700 -0.042 0.000 2.461 181 N HA 0.048 4.788 4.740 -0.001 0.000 0.188 181 N C 1.313 176.800 175.510 -0.038 0.000 1.134 181 N CA 1.208 54.233 53.050 -0.040 0.000 0.878 181 N CB 0.188 38.645 38.487 -0.050 0.000 0.972 181 N HN 0.202 nan 8.380 nan 0.000 0.456 182 G N -0.914 107.863 108.800 -0.039 0.000 2.176 182 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.253 182 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.253 182 G C 0.987 175.864 174.900 -0.038 0.000 0.979 182 G CA 0.841 45.920 45.100 -0.034 0.000 0.641 182 G HN 0.594 nan 8.290 nan 0.000 0.530 183 T N -1.318 113.204 114.554 -0.053 0.000 3.043 183 T HA 0.499 4.849 4.350 -0.001 0.000 0.263 183 T C 1.082 175.748 174.700 -0.057 0.000 1.094 183 T CA 0.775 62.841 62.100 -0.056 0.000 1.127 183 T CB 0.341 69.161 68.868 -0.081 0.000 0.905 183 T HN 0.440 nan 8.240 nan 0.000 0.490 184 L N 0.910 122.094 121.223 -0.064 0.000 2.334 184 L HA 0.503 4.842 4.340 -0.001 0.000 0.276 184 L C 0.852 177.690 176.870 -0.054 0.000 1.014 184 L CA -0.844 53.959 54.840 -0.060 0.000 0.815 184 L CB 2.093 44.114 42.059 -0.063 0.000 1.268 184 L HN 0.009 nan 8.230 nan 0.000 0.428 185 L N 0.689 121.878 121.223 -0.057 0.000 2.249 185 L HA 0.172 4.511 4.340 -0.001 0.000 0.207 185 L C 0.351 177.184 176.870 -0.062 0.000 1.090 185 L CA 0.824 55.632 54.840 -0.053 0.000 0.802 185 L CB 0.022 42.050 42.059 -0.050 0.000 0.947 185 L HN 0.602 nan 8.230 nan 0.000 0.453 186 E N -0.490 119.659 120.200 -0.084 0.000 2.390 186 E HA 0.716 5.066 4.350 -0.001 0.000 0.277 186 E C -1.315 175.205 176.600 -0.133 0.000 0.939 186 E CA -0.501 55.838 56.400 -0.101 0.000 0.769 186 E CB 2.737 32.370 29.700 -0.112 0.000 1.251 186 E HN -0.050 nan 8.360 nan 0.000 0.450 187 A N 0.887 123.624 122.820 -0.139 0.000 2.532 187 A HA 0.651 4.971 4.320 -0.001 0.000 0.296 187 A C -1.175 176.275 177.584 -0.223 0.000 1.058 187 A CA -0.496 51.414 52.037 -0.212 0.000 0.729 187 A CB 1.950 20.946 19.000 -0.007 0.000 1.285 187 A HN 0.381 nan 8.150 nan 0.000 0.396 188 S N 0.669 116.075 115.700 -0.489 0.000 2.542 188 S HA 0.873 5.342 4.470 -0.001 0.000 0.276 188 S C -0.329 174.048 174.600 -0.370 0.000 1.148 188 S CA 0.871 58.905 58.200 -0.277 0.000 0.886 188 S CB 1.322 64.416 63.200 -0.177 0.000 1.109 188 S HN 2.888 nan 8.310 nan 0.000 0.458 189 G N 1.553 110.364 108.800 0.019 0.000 2.359 189 G HA2 0.533 4.492 3.960 -0.001 0.000 0.303 189 G HA3 0.533 4.492 3.960 -0.001 0.000 0.303 189 G C -0.305 174.783 174.900 0.315 0.000 1.293 189 G CA -0.091 45.106 45.100 0.162 0.000 0.964 189 G HN 1.486 nan 8.290 nan 0.000 0.531 190 A N -0.555 122.401 122.820 0.226 0.000 2.346 190 A HA 0.566 4.886 4.320 -0.001 0.000 0.252 190 A C -0.033 177.619 177.584 0.113 0.000 1.089 190 A CA 0.202 52.321 52.037 0.137 0.000 0.797 190 A CB 0.084 19.127 19.000 0.072 0.000 1.047 190 A HN 0.614 nan 8.150 nan 0.000 0.494 191 D N 0.640 121.077 120.400 0.061 0.000 2.338 191 D HA 0.400 5.039 4.640 -0.001 0.000 0.255 191 D C 0.034 176.336 176.300 0.003 0.000 1.237 191 D CA 0.489 54.508 54.000 0.031 0.000 0.883 191 D CB 0.599 41.432 40.800 0.054 0.000 1.087 191 D HN 0.528 nan 8.370 nan 0.000 0.485 192 V N -0.546 119.342 119.914 -0.044 0.000 3.078 192 V HA 0.868 4.987 4.120 -0.001 0.000 0.311 192 V C -0.411 175.747 176.094 0.107 0.000 1.138 192 V CA -0.861 61.403 62.300 -0.061 0.000 1.007 192 V CB 2.381 34.047 31.823 -0.260 0.000 1.045 192 V HN 0.315 nan 8.190 nan 0.000 0.432 193 S N 0.820 116.630 115.700 0.184 0.000 2.572 193 S HA 0.868 5.338 4.470 -0.001 0.000 0.274 193 S C -0.834 173.937 174.600 0.285 0.000 1.150 193 S CA -0.122 58.273 58.200 0.324 0.000 0.944 193 S CB 1.733 65.025 63.200 0.153 0.000 1.071 193 S HN 1.261 nan 8.310 nan 0.000 0.479 194 S N 1.676 117.579 115.700 0.339 0.000 2.596 194 S HA 0.721 5.190 4.470 -0.001 0.000 0.270 194 S C -1.359 173.170 174.600 -0.118 0.000 1.155 194 S CA -0.649 57.594 58.200 0.072 0.000 0.827 194 S CB 2.027 65.279 63.200 0.087 0.000 1.130 194 S HN 0.627 nan 8.310 nan 0.000 0.467 195 S N 0.471 115.942 115.700 -0.382 0.000 2.566 195 S HA 0.849 5.319 4.470 -0.001 0.000 0.298 195 S C -1.801 172.405 174.600 -0.656 0.000 1.083 195 S CA -0.465 57.545 58.200 -0.316 0.000 0.978 195 S CB 0.829 63.957 63.200 -0.120 0.000 1.073 195 S HN 0.561 nan 8.310 nan 0.000 0.491 196 Y N -0.532 119.818 120.300 0.084 0.000 2.588 196 Y HA 0.536 5.085 4.550 -0.001 0.000 0.343 196 Y C 0.669 176.644 175.900 0.126 0.000 1.065 196 Y CA -1.129 57.036 58.100 0.107 0.000 1.038 196 Y CB 1.301 39.814 38.460 0.087 0.000 1.297 196 Y HN 0.784 nan 8.280 nan 0.000 0.467 197 G N 1.310 110.342 108.800 0.385 0.000 2.334 197 G HA2 0.224 4.183 3.960 -0.001 0.000 0.261 197 G HA3 0.224 4.183 3.960 -0.001 0.000 0.261 197 G C 0.656 175.704 174.900 0.246 0.000 1.257 197 G CA -0.274 45.027 45.100 0.335 0.000 0.935 197 G HN 0.787 nan 8.290 nan 0.000 0.480 198 M N 2.059 121.720 119.600 0.101 0.000 2.086 198 M HA -0.081 4.398 4.480 -0.001 0.000 0.261 198 M C 2.195 178.501 176.300 0.009 0.000 1.067 198 M CA 1.836 57.159 55.300 0.037 0.000 1.116 198 M CB -0.319 32.278 32.600 -0.006 0.000 1.348 198 M HN 0.716 nan 8.290 nan 0.000 0.407 199 E N -1.167 118.991 120.200 -0.069 0.000 2.085 199 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 199 E C 1.931 178.486 176.600 -0.075 0.000 0.994 199 E CA 1.905 58.219 56.400 -0.143 0.000 0.801 199 E CB -0.307 29.228 29.700 -0.274 0.000 0.743 199 E HN 0.727 nan 8.360 nan 0.000 0.453 200 Y N -0.194 120.190 120.300 0.140 0.000 2.097 200 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 200 Y C 2.470 178.529 175.900 0.265 0.000 1.152 200 Y CA 1.009 59.289 58.100 0.300 0.000 1.136 200 Y CB -0.386 38.264 38.460 0.317 0.000 0.975 200 Y HN -0.053 nan 8.280 nan 0.000 0.498 201 V N -0.079 120.018 119.914 0.306 0.000 2.407 201 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 201 V C 2.467 178.628 176.094 0.112 0.000 1.055 201 V CA 1.583 63.995 62.300 0.187 0.000 1.049 201 V CB -1.329 30.541 31.823 0.078 0.000 0.662 201 V HN 0.495 nan 8.190 nan 0.000 0.455 202 A N 0.497 123.339 122.820 0.037 0.000 1.972 202 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 202 A C 2.022 179.594 177.584 -0.020 0.000 1.169 202 A CA 2.118 54.137 52.037 -0.030 0.000 0.635 202 A CB -0.910 18.055 19.000 -0.059 0.000 0.810 202 A HN 0.698 nan 8.150 nan 0.000 0.446 203 N N -0.340 118.356 118.700 -0.007 0.000 2.272 203 N HA -0.155 4.585 4.740 -0.001 0.000 0.185 203 N C 1.630 177.112 175.510 -0.048 0.000 1.014 203 N CA 1.705 54.711 53.050 -0.073 0.000 0.870 203 N CB -0.252 38.086 38.487 -0.249 0.000 0.975 203 N HN 0.717 nan 8.380 nan 0.000 0.433 204 T N -2.235 112.319 114.554 0.002 0.000 3.088 204 T HA -0.031 4.318 4.350 -0.001 0.000 0.259 204 T C 1.954 176.581 174.700 -0.120 0.000 1.122 204 T CA 1.021 63.022 62.100 -0.165 0.000 1.095 204 T CB -0.414 68.394 68.868 -0.100 0.000 0.930 204 T HN 0.225 nan 8.240 nan 0.000 0.508 205 T N 0.193 114.758 114.554 0.018 0.000 2.915 205 T HA 0.001 4.350 4.350 -0.001 0.000 0.269 205 T C 1.836 176.503 174.700 -0.055 0.000 1.071 205 T CA 0.783 62.911 62.100 0.046 0.000 1.132 205 T CB -0.506 68.359 68.868 -0.005 0.000 0.878 205 T HN 0.405 nan 8.240 nan 0.000 0.479 206 K N 0.389 120.739 120.400 -0.082 0.000 2.127 206 K HA -0.055 4.264 4.320 -0.001 0.000 0.208 206 K C 2.180 178.684 176.600 -0.161 0.000 1.047 206 K CA 1.516 57.759 56.287 -0.073 0.000 0.927 206 K CB -0.321 32.219 32.500 0.066 0.000 0.716 206 K HN 0.312 nan 8.250 nan 0.000 0.450 207 M N 0.964 120.393 119.600 -0.285 0.000 2.530 207 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 207 M C 1.798 177.967 176.300 -0.219 0.000 1.067 207 M CA 1.390 56.456 55.300 -0.391 0.000 1.071 207 M CB -0.926 31.020 32.600 -1.089 0.000 1.405 207 M HN 0.234 nan 8.290 nan 0.000 0.478 208 R N 0.116 120.533 120.500 -0.139 0.000 2.159 208 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 208 R C 1.446 177.687 176.300 -0.098 0.000 1.131 208 R CA 0.995 57.062 56.100 -0.054 0.000 0.982 208 R CB -0.494 29.785 30.300 -0.035 0.000 0.868 208 R HN 0.260 nan 8.270 nan 0.000 0.453 209 R N 0.346 120.726 120.500 -0.200 0.000 2.323 209 R HA 0.105 4.444 4.340 -0.001 0.000 0.198 209 R C 1.227 177.494 176.300 -0.055 0.000 0.988 209 R CA 1.005 56.977 56.100 -0.214 0.000 1.041 209 R CB 0.334 30.306 30.300 -0.546 0.000 0.926 209 R HN 0.466 nan 8.270 nan 0.000 0.476 210 A N -0.437 122.375 122.820 -0.014 0.000 2.427 210 A HA 0.172 4.492 4.320 -0.001 0.000 0.225 210 A C 0.450 178.077 177.584 0.072 0.000 1.257 210 A CA -0.060 52.011 52.037 0.058 0.000 0.985 210 A CB 0.719 19.767 19.000 0.079 0.000 1.136 210 A HN 0.073 nan 8.150 nan 0.000 0.538 211 S N -0.509 115.227 115.700 0.060 0.000 2.614 211 S HA 0.475 4.945 4.470 -0.001 0.000 0.288 211 S C -0.583 174.071 174.600 0.090 0.000 1.137 211 S CA -0.487 57.777 58.200 0.107 0.000 0.992 211 S CB 1.391 64.710 63.200 0.198 0.000 1.026 211 S HN 0.159 nan 8.310 nan 0.000 0.486 212 D N 2.039 122.484 120.400 0.075 0.000 2.216 212 D HA 0.151 4.790 4.640 -0.001 0.000 0.208 212 D C 0.787 177.120 176.300 0.056 0.000 0.960 212 D CA 0.983 55.016 54.000 0.055 0.000 0.861 212 D CB 0.395 41.216 40.800 0.036 0.000 0.985 212 D HN 0.606 nan 8.370 nan 0.000 0.493 213 S N -0.742 114.990 115.700 0.053 0.000 2.667 213 S HA 0.773 5.243 4.470 -0.001 0.000 0.292 213 S C -0.419 174.180 174.600 -0.000 0.000 1.126 213 S CA -0.881 57.331 58.200 0.021 0.000 0.881 213 S CB 2.492 65.689 63.200 -0.005 0.000 1.132 213 S HN 0.122 nan 8.310 nan 0.000 0.492 214 M N -0.428 119.117 119.600 -0.092 0.000 2.755 214 M HA 0.728 5.207 4.480 -0.001 0.000 0.273 214 M C -1.901 174.231 176.300 -0.279 0.000 1.278 214 M CA -0.686 54.478 55.300 -0.227 0.000 0.819 214 M CB 1.850 34.186 32.600 -0.440 0.000 1.694 214 M HN 0.630 nan 8.290 nan 0.000 0.460 215 E N 1.032 121.012 120.200 -0.367 0.000 2.238 215 E HA 0.720 5.069 4.350 -0.001 0.000 0.267 215 E C -1.868 174.418 176.600 -0.524 0.000 0.887 215 E CA -0.873 55.263 56.400 -0.440 0.000 0.769 215 E CB 3.503 32.953 29.700 -0.417 0.000 1.187 215 E HN 0.625 nan 8.360 nan 0.000 0.416 216 L N 3.429 124.332 121.223 -0.534 0.000 2.356 216 L HA 0.510 4.850 4.340 -0.001 0.000 0.277 216 L C -1.795 174.853 176.870 -0.371 0.000 0.996 216 L CA -0.557 54.065 54.840 -0.364 0.000 0.822 216 L CB 0.653 42.618 42.059 -0.157 0.000 1.256 216 L HN 0.577 nan 8.230 nan 0.000 0.413 217 Y N 5.532 125.698 120.300 -0.224 0.000 2.425 217 Y HA 0.662 5.211 4.550 -0.001 0.000 0.344 217 Y C -0.299 175.649 175.900 0.079 0.000 0.969 217 Y CA -0.677 57.276 58.100 -0.244 0.000 1.052 217 Y CB 1.780 39.606 38.460 -1.056 0.000 1.215 217 Y HN 0.580 nan 8.280 nan 0.000 0.451 218 F N -0.541 119.594 119.950 0.307 0.000 2.877 218 F HA 0.996 5.523 4.527 -0.001 0.000 0.319 218 F C -0.628 175.473 175.800 0.502 0.000 1.174 218 F CA -1.103 57.168 58.000 0.452 0.000 0.903 218 F CB 1.411 40.620 39.000 0.349 0.000 1.357 218 F HN 0.671 nan 8.300 nan 0.000 0.472 219 G N 0.010 108.898 108.800 0.145 0.000 2.663 219 G HA2 0.473 4.432 3.960 -0.001 0.000 0.299 219 G HA3 0.473 4.432 3.960 -0.001 0.000 0.299 219 G C -1.895 173.033 174.900 0.046 0.000 1.372 219 G CA -1.057 43.962 45.100 -0.135 0.000 0.781 219 G HN 0.706 nan 8.290 nan 0.000 0.491 220 S N 1.323 117.024 115.700 0.002 0.000 2.481 220 S HA 0.287 4.756 4.470 -0.001 0.000 0.282 220 S C 0.231 174.875 174.600 0.073 0.000 1.243 220 S CA 0.120 58.357 58.200 0.061 0.000 1.078 220 S CB 0.644 63.858 63.200 0.024 0.000 0.916 220 S HN 0.540 nan 8.310 nan 0.000 0.495 221 Q N 0.590 120.444 119.800 0.091 0.000 2.478 221 Q HA -0.183 4.156 4.340 -0.001 0.000 0.286 221 Q C -0.784 175.284 176.000 0.113 0.000 1.299 221 Q CA 0.815 56.663 55.803 0.076 0.000 0.826 221 Q CB -1.552 27.209 28.738 0.038 0.000 1.199 221 Q HN 0.712 nan 8.270 nan 0.000 0.451 222 I N -0.034 120.661 120.570 0.208 0.000 2.647 222 I HA 0.344 4.514 4.170 -0.001 0.000 0.295 222 I C -2.205 174.176 176.117 0.441 0.000 1.078 222 I CA -2.341 59.105 61.300 0.244 0.000 1.048 222 I CB 2.340 40.453 38.000 0.187 0.000 1.239 222 I HN -0.203 nan 8.210 nan 0.000 0.421 223 P HA -0.036 nan 4.420 nan 0.000 0.265 223 P C -0.805 176.786 177.300 0.485 0.000 1.187 223 P CA -0.183 63.201 63.100 0.473 0.000 0.766 223 P CB 0.352 32.299 31.700 0.412 0.000 0.820 224 L N 3.643 124.951 121.223 0.141 0.000 2.313 224 L HA 0.256 4.595 4.340 -0.001 0.000 0.282 224 L C 0.244 177.054 176.870 -0.101 0.000 1.092 224 L CA 0.105 54.846 54.840 -0.165 0.000 0.831 224 L CB -0.206 41.291 42.059 -0.937 0.000 1.159 224 L HN 0.185 nan 8.230 nan 0.000 0.442 225 K N 6.159 126.452 120.400 -0.178 0.000 2.240 225 K HA 0.501 4.820 4.320 -0.001 0.000 0.271 225 K C -1.523 174.872 176.600 -0.341 0.000 1.018 225 K CA -0.529 55.501 56.287 -0.429 0.000 0.874 225 K CB 0.616 32.637 32.500 -0.798 0.000 1.098 225 K HN 0.719 nan 8.250 nan 0.000 0.458 226 L N 4.699 125.708 121.223 -0.358 0.000 2.287 226 L HA 0.474 4.813 4.340 -0.001 0.000 0.287 226 L C -0.240 176.376 176.870 -0.424 0.000 1.022 226 L CA -0.889 53.665 54.840 -0.478 0.000 0.814 226 L CB 1.512 43.253 42.059 -0.529 0.000 1.217 226 L HN 0.537 nan 8.230 nan 0.000 0.420 227 R N 3.327 123.551 120.500 -0.459 0.000 2.275 227 R HA 0.454 4.793 4.340 -0.001 0.000 0.326 227 R C -1.489 174.615 176.300 -0.326 0.000 0.973 227 R CA -0.244 55.703 56.100 -0.255 0.000 0.854 227 R CB 0.444 30.665 30.300 -0.131 0.000 1.156 227 R HN 0.277 nan 8.270 nan 0.000 0.487 228 F N 3.927 123.901 119.950 0.039 0.000 2.404 228 F HA 0.351 4.877 4.527 -0.002 0.000 0.358 228 F C 0.597 176.443 175.800 0.077 0.000 1.120 228 F CA -0.451 57.570 58.000 0.034 0.000 1.144 228 F CB 1.189 40.235 39.000 0.076 0.000 1.133 228 F HN 0.204 nan 8.300 nan 0.000 0.495 229 K N 5.185 125.694 120.400 0.182 0.000 2.322 229 K HA 0.448 4.767 4.320 -0.001 0.000 0.283 229 K C -0.451 176.237 176.600 0.146 0.000 1.042 229 K CA -0.237 56.142 56.287 0.153 0.000 0.958 229 K CB 0.908 33.461 32.500 0.088 0.000 0.984 229 K HN 0.562 nan 8.250 nan 0.000 0.473 230 L N 3.468 124.763 121.223 0.120 0.000 2.335 230 L HA 0.489 4.829 4.340 -0.001 0.000 0.268 230 L C -2.160 174.764 176.870 0.090 0.000 1.016 230 L CA -2.694 52.202 54.840 0.093 0.000 0.805 230 L CB 0.790 42.858 42.059 0.014 0.000 1.311 230 L HN 0.368 nan 8.230 nan 0.000 0.456 231 P HA 0.013 nan 4.420 nan 0.000 0.269 231 P C -0.868 176.473 177.300 0.068 0.000 1.217 231 P CA -0.019 63.128 63.100 0.079 0.000 0.783 231 P CB 0.245 31.969 31.700 0.040 0.000 0.898 232 Q N 0.848 120.660 119.800 0.020 0.000 2.475 232 Q HA -0.238 4.102 4.340 -0.001 0.000 0.280 232 Q C -0.073 175.924 176.000 -0.006 0.000 1.234 232 Q CA 1.019 56.820 55.803 -0.004 0.000 0.873 232 Q CB -2.011 26.707 28.738 -0.033 0.000 1.256 232 Q HN 0.669 nan 8.270 nan 0.000 0.475 233 E N -3.956 116.262 120.200 0.029 0.000 3.070 233 E HA -0.199 4.150 4.350 -0.001 0.000 0.285 233 E C 0.650 177.290 176.600 0.066 0.000 0.972 233 E CA 1.331 57.775 56.400 0.072 0.000 0.915 233 E CB -1.891 27.865 29.700 0.093 0.000 1.466 233 E HN 0.660 nan 8.360 nan 0.000 0.432 234 G N 0.195 108.973 108.800 -0.036 0.000 2.599 234 G HA2 0.449 4.408 3.960 -0.001 0.000 0.264 234 G HA3 0.449 4.408 3.960 -0.001 0.000 0.264 234 G C -0.208 174.701 174.900 0.015 0.000 1.200 234 G CA 0.078 45.066 45.100 -0.187 0.000 0.896 234 G HN 0.233 nan 8.290 nan 0.000 0.536 235 Y N -2.628 117.679 120.300 0.011 0.000 2.581 235 Y HA 0.662 5.211 4.550 -0.001 0.000 0.337 235 Y C -0.185 175.740 175.900 0.042 0.000 1.108 235 Y CA -1.732 56.401 58.100 0.056 0.000 1.033 235 Y CB 1.080 39.585 38.460 0.075 0.000 1.318 235 Y HN 0.783 nan 8.280 nan 0.000 0.459 236 G N 2.005 111.008 108.800 0.339 0.000 2.588 236 G HA2 0.473 4.433 3.960 -0.001 0.000 0.312 236 G HA3 0.473 4.433 3.960 -0.001 0.000 0.312 236 G C -1.605 173.455 174.900 0.267 0.000 1.257 236 G CA -0.613 44.634 45.100 0.244 0.000 0.994 236 G HN 0.536 nan 8.290 nan 0.000 0.498 237 D N 1.442 121.855 120.400 0.022 0.000 2.198 237 D HA 0.512 5.151 4.640 -0.001 0.000 0.245 237 D C -0.640 175.400 176.300 -0.432 0.000 1.079 237 D CA 0.238 54.158 54.000 -0.132 0.000 0.854 237 D CB 1.579 42.338 40.800 -0.069 0.000 1.148 237 D HN 0.179 nan 8.370 nan 0.000 0.456 238 F N 1.848 121.699 119.950 -0.165 0.000 2.518 238 F HA 0.348 4.875 4.527 -0.000 0.000 0.323 238 F C -0.606 175.065 175.800 -0.216 0.000 1.129 238 F CA -0.950 56.968 58.000 -0.138 0.000 0.920 238 F CB 1.227 40.165 39.000 -0.104 0.000 1.160 238 F HN 0.143 nan 8.300 nan 0.000 0.440 239 Y N 3.907 124.252 120.300 0.074 0.000 2.328 239 Y HA 0.635 5.184 4.550 -0.001 0.000 0.336 239 Y C -0.222 175.708 175.900 0.051 0.000 0.960 239 Y CA -1.153 57.005 58.100 0.096 0.000 1.134 239 Y CB 1.414 39.990 38.460 0.193 0.000 1.166 239 Y HN 0.344 nan 8.280 nan 0.000 0.464 240 I N 3.347 124.003 120.570 0.143 0.000 2.382 240 I HA 0.540 4.710 4.170 -0.001 0.000 0.286 240 I C 0.149 176.386 176.117 0.200 0.000 1.002 240 I CA -1.125 60.218 61.300 0.072 0.000 1.135 240 I CB 1.385 39.386 38.000 0.001 0.000 1.288 240 I HN 0.708 nan 8.210 nan 0.000 0.448 241 A N 9.163 132.084 122.820 0.168 0.000 2.531 241 A HA 0.340 4.659 4.320 -0.001 0.000 0.236 241 A C -2.212 175.576 177.584 0.341 0.000 1.062 241 A CA -0.667 51.502 52.037 0.221 0.000 0.760 241 A CB -0.534 18.531 19.000 0.108 0.000 0.995 241 A HN 0.479 nan 8.150 nan 0.000 0.501 242 P HA 0.223 nan 4.420 nan 0.000 0.275 242 P C -0.506 176.791 177.300 -0.005 0.000 1.228 242 P CA -0.158 62.972 63.100 0.050 0.000 0.786 242 P CB 0.718 32.455 31.700 0.062 0.000 0.927 243 R N 0.962 121.398 120.500 -0.106 0.000 2.577 243 R HA 0.511 4.850 4.340 -0.001 0.000 0.269 243 R C 0.456 176.734 176.300 -0.035 0.000 1.084 243 R CA -0.681 55.399 56.100 -0.033 0.000 1.163 243 R CB 0.346 30.630 30.300 -0.026 0.000 1.100 243 R HN 0.540 nan 8.270 nan 0.000 0.547 244 A N 1.950 124.766 122.820 -0.007 0.000 2.587 244 A HA -0.058 4.261 4.320 -0.001 0.000 0.233 244 A C -0.233 177.341 177.584 -0.016 0.000 1.049 244 A CA 0.072 52.105 52.037 -0.006 0.000 0.754 244 A CB -0.056 18.946 19.000 0.004 0.000 0.977 244 A HN 0.605 nan 8.150 nan 0.000 0.509 245 D N 0.000 120.392 120.400 -0.013 0.000 6.856 245 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 245 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 245 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683