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 2cu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGVVRLEVP TPEEGFVNIT RKVEAALSGH TGLVYLFVPH TTCGLTVQEG DATA SEQUENCE ADPTVAQDLL GRLAELAPRH RPQDRHLEGN SHAHLKSLLT GVHLLLLAEK DATA SEQUENCE GRLRLGRWQQ VFLAEFDGPR VREVWVRLL 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 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 1 M CB 0.000 32.430 32.600 -0.283 0.000 1.302 2 E N 0.691 120.828 120.200 -0.106 0.000 2.259 2 E HA 0.496 4.846 4.350 -0.000 0.000 0.281 2 E C 1.033 177.584 176.600 -0.082 0.000 1.037 2 E CA 1.009 57.362 56.400 -0.079 0.000 0.854 2 E CB 0.875 30.536 29.700 -0.065 0.000 1.051 2 E HN 0.868 nan 8.360 nan 0.000 0.409 3 G N 2.798 111.558 108.800 -0.066 0.000 2.184 3 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 3 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 3 G C -0.105 174.760 174.900 -0.060 0.000 0.975 3 G CA 0.321 45.385 45.100 -0.060 0.000 0.642 3 G HN 0.525 nan 8.290 nan 0.000 0.536 4 V N 0.631 120.497 119.914 -0.079 0.000 2.525 4 V HA 0.586 4.705 4.120 -0.000 0.000 0.299 4 V C 0.335 176.387 176.094 -0.070 0.000 1.034 4 V CA -0.904 61.353 62.300 -0.073 0.000 0.863 4 V CB 2.032 33.761 31.823 -0.156 0.000 0.999 4 V HN 0.266 nan 8.190 nan 0.000 0.423 5 V N 4.788 124.699 119.914 -0.005 0.000 2.546 5 V HA 0.457 4.577 4.120 -0.000 0.000 0.284 5 V C 0.317 176.452 176.094 0.069 0.000 1.050 5 V CA -0.521 61.789 62.300 0.017 0.000 0.981 5 V CB 1.460 33.304 31.823 0.034 0.000 0.990 5 V HN 0.881 nan 8.190 nan 0.000 0.474 6 R N 4.929 125.469 120.500 0.067 0.000 2.239 6 R HA 0.566 4.906 4.340 -0.000 0.000 0.332 6 R C -1.133 175.256 176.300 0.148 0.000 0.988 6 R CA -0.417 55.784 56.100 0.168 0.000 0.859 6 R CB 0.482 30.854 30.300 0.120 0.000 1.148 6 R HN 0.724 nan 8.270 nan 0.000 0.482 7 L N 3.547 124.871 121.223 0.167 0.000 2.357 7 L HA 0.419 4.758 4.340 -0.000 0.000 0.273 7 L C 0.028 176.962 176.870 0.106 0.000 1.080 7 L CA -0.555 54.347 54.840 0.105 0.000 0.803 7 L CB 1.629 43.735 42.059 0.078 0.000 1.174 7 L HN 0.593 nan 8.230 nan 0.000 0.443 8 E N 2.597 122.839 120.200 0.071 0.000 2.185 8 E HA 0.425 4.775 4.350 -0.000 0.000 0.261 8 E C -1.402 175.214 176.600 0.028 0.000 0.879 8 E CA -0.580 55.856 56.400 0.060 0.000 0.756 8 E CB 2.640 32.375 29.700 0.058 0.000 1.152 8 E HN 0.206 nan 8.360 nan 0.000 0.416 9 V N 4.121 124.040 119.914 0.010 0.000 2.378 9 V HA 0.302 4.422 4.120 -0.000 0.000 0.288 9 V C -2.335 173.740 176.094 -0.033 0.000 1.016 9 V CA -2.273 60.020 62.300 -0.011 0.000 0.840 9 V CB 1.360 33.170 31.823 -0.020 0.000 0.994 9 V HN 0.526 nan 8.190 nan 0.000 0.431 10 P HA 0.328 nan 4.420 nan 0.000 0.276 10 P C -0.242 177.029 177.300 -0.049 0.000 1.230 10 P CA 0.128 63.207 63.100 -0.035 0.000 0.776 10 P CB 0.668 32.356 31.700 -0.019 0.000 0.888 11 T N 0.466 114.978 114.554 -0.070 0.000 2.906 11 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 11 T C -2.803 171.851 174.700 -0.076 0.000 1.061 11 T CA -2.522 59.525 62.100 -0.087 0.000 1.000 11 T CB 1.955 70.738 68.868 -0.141 0.000 1.103 11 T HN 0.099 nan 8.240 nan 0.000 0.486 12 P HA 0.294 nan 4.420 nan 0.000 0.293 12 P C 0.745 178.005 177.300 -0.067 0.000 1.304 12 P CA -0.415 62.651 63.100 -0.056 0.000 0.767 12 P CB 1.127 32.801 31.700 -0.043 0.000 1.247 13 E N -0.267 119.906 120.200 -0.044 0.000 2.097 13 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 13 E C 0.281 176.854 176.600 -0.044 0.000 1.000 13 E CA 1.278 57.658 56.400 -0.033 0.000 0.804 13 E CB 0.186 29.879 29.700 -0.011 0.000 0.740 13 E HN 0.603 nan 8.360 nan 0.000 0.454 14 E N -1.956 118.209 120.200 -0.058 0.000 2.363 14 E HA 0.558 4.907 4.350 -0.000 0.000 0.281 14 E C -0.554 175.969 176.600 -0.128 0.000 0.953 14 E CA -0.482 55.862 56.400 -0.092 0.000 0.778 14 E CB 1.984 31.683 29.700 -0.002 0.000 1.220 14 E HN 0.153 nan 8.360 nan 0.000 0.431 15 G N 1.234 109.876 108.800 -0.264 0.000 2.336 15 G HA2 0.302 4.262 3.960 -0.000 0.000 0.300 15 G HA3 0.302 4.262 3.960 -0.000 0.000 0.300 15 G C -1.929 172.715 174.900 -0.427 0.000 1.375 15 G CA -1.103 43.849 45.100 -0.247 0.000 0.885 15 G HN 0.281 nan 8.290 nan 0.000 0.599 16 F N 0.646 120.499 119.950 -0.162 0.000 2.361 16 F HA 0.533 5.060 4.527 -0.000 0.000 0.364 16 F C 0.669 176.502 175.800 0.056 0.000 1.120 16 F CA -0.599 57.291 58.000 -0.184 0.000 1.102 16 F CB 2.038 40.679 39.000 -0.598 0.000 1.183 16 F HN 0.221 nan 8.300 nan 0.000 0.476 17 V N 3.863 123.941 119.914 0.274 0.000 2.383 17 V HA 0.170 4.290 4.120 -0.000 0.000 0.275 17 V C 0.175 176.479 176.094 0.349 0.000 1.036 17 V CA -0.983 61.464 62.300 0.245 0.000 0.889 17 V CB 1.123 32.988 31.823 0.070 0.000 0.985 17 V HN 0.604 nan 8.190 nan 0.000 0.459 18 N N 5.232 124.094 118.700 0.270 0.000 2.416 18 N HA 0.149 4.889 4.740 -0.000 0.000 0.265 18 N C 0.446 175.902 175.510 -0.090 0.000 1.195 18 N CA -0.105 52.889 53.050 -0.093 0.000 0.943 18 N CB 0.799 39.231 38.487 -0.091 0.000 1.115 18 N HN 0.792 nan 8.380 nan 0.000 0.481 19 I N 0.390 120.882 120.570 -0.129 0.000 3.927 19 I HA 0.187 4.356 4.170 -0.000 0.000 0.332 19 I C 0.896 176.958 176.117 -0.092 0.000 1.485 19 I CA -0.437 60.819 61.300 -0.074 0.000 1.131 19 I CB 0.035 38.011 38.000 -0.040 0.000 1.092 19 I HN 0.102 nan 8.210 nan 0.000 0.410 20 T N 1.389 115.854 114.554 -0.149 0.000 2.635 20 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 20 T C 1.921 176.579 174.700 -0.070 0.000 1.040 20 T CA 2.253 64.279 62.100 -0.123 0.000 1.156 20 T CB -0.266 68.506 68.868 -0.160 0.000 0.863 20 T HN 0.343 nan 8.240 nan 0.000 0.430 21 R N 1.462 121.926 120.500 -0.061 0.000 2.092 21 R HA 0.064 4.404 4.340 -0.000 0.000 0.231 21 R C 2.165 178.453 176.300 -0.020 0.000 1.119 21 R CA 1.505 57.584 56.100 -0.036 0.000 0.970 21 R CB -0.365 29.916 30.300 -0.031 0.000 0.864 21 R HN 0.355 nan 8.270 nan 0.000 0.440 22 K N -0.615 119.773 120.400 -0.020 0.000 2.148 22 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 22 K C 1.897 178.498 176.600 0.002 0.000 1.050 22 K CA 1.356 57.639 56.287 -0.005 0.000 0.942 22 K CB -0.018 32.480 32.500 -0.003 0.000 0.724 22 K HN 0.010 nan 8.250 nan 0.000 0.446 23 V N 1.762 121.672 119.914 -0.005 0.000 2.307 23 V HA -0.212 3.907 4.120 -0.000 0.000 0.245 23 V C 1.902 178.005 176.094 0.014 0.000 1.045 23 V CA 1.707 64.011 62.300 0.007 0.000 1.024 23 V CB -0.344 31.477 31.823 -0.003 0.000 0.651 23 V HN 0.323 nan 8.190 nan 0.000 0.449 24 E N 0.467 120.669 120.200 0.004 0.000 2.118 24 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 24 E C 2.236 178.847 176.600 0.017 0.000 0.992 24 E CA 1.292 57.699 56.400 0.012 0.000 0.804 24 E CB -0.331 29.368 29.700 -0.002 0.000 0.741 24 E HN 0.598 nan 8.360 nan 0.000 0.458 25 A N 1.107 123.933 122.820 0.011 0.000 2.067 25 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 25 A C 2.210 179.806 177.584 0.019 0.000 1.158 25 A CA 1.360 53.405 52.037 0.013 0.000 0.661 25 A CB -0.245 18.761 19.000 0.009 0.000 0.801 25 A HN 0.263 nan 8.150 nan 0.000 0.452 26 A N -0.821 122.013 122.820 0.023 0.000 2.238 26 A HA 0.382 4.701 4.320 -0.000 0.000 0.210 26 A C 1.737 179.338 177.584 0.028 0.000 1.179 26 A CA 0.244 52.296 52.037 0.026 0.000 0.827 26 A CB -0.315 18.704 19.000 0.031 0.000 0.856 26 A HN 0.434 nan 8.150 nan 0.000 0.488 27 L N -1.013 120.233 121.223 0.039 0.000 2.395 27 L HA 0.003 4.343 4.340 -0.000 0.000 0.218 27 L C 0.754 177.670 176.870 0.076 0.000 1.130 27 L CA 0.457 55.335 54.840 0.064 0.000 0.826 27 L CB -0.373 41.743 42.059 0.095 0.000 0.941 27 L HN 0.295 nan 8.230 nan 0.000 0.451 28 S N 0.620 116.351 115.700 0.051 0.000 3.559 28 S HA -0.199 4.271 4.470 -0.000 0.000 0.369 28 S C 1.280 175.918 174.600 0.063 0.000 0.987 28 S CA 0.558 58.786 58.200 0.047 0.000 1.187 28 S CB -1.640 61.582 63.200 0.038 0.000 0.914 28 S HN 0.857 nan 8.310 nan 0.000 0.480 29 G N -0.023 108.812 108.800 0.060 0.000 2.168 29 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 29 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 29 G C -0.035 174.905 174.900 0.067 0.000 0.997 29 G CA 0.839 45.968 45.100 0.049 0.000 0.708 29 G HN 1.174 nan 8.290 nan 0.000 0.520 30 H N 0.568 119.643 119.070 0.009 0.000 2.871 30 H HA 0.506 5.062 4.556 -0.001 0.000 0.355 30 H C 0.218 175.553 175.328 0.011 0.000 1.092 30 H CA 1.477 57.532 56.048 0.012 0.000 1.420 30 H CB 0.654 30.427 29.762 0.019 0.000 1.400 30 H HN 0.062 nan 8.280 nan 0.000 0.604 31 T N 4.164 118.251 114.554 -0.778 0.000 2.847 31 T HA 0.605 4.954 4.350 -0.000 0.000 0.291 31 T C -0.292 173.933 174.700 -0.792 0.000 0.998 31 T CA 0.085 61.855 62.100 -0.550 0.000 0.967 31 T CB 0.935 69.649 68.868 -0.256 0.000 0.954 31 T HN 1.049 nan 8.240 nan 0.000 0.441 32 G N 2.196 110.741 108.800 -0.425 0.000 2.357 32 G HA2 0.208 4.168 3.960 -0.000 0.000 0.289 32 G HA3 0.208 4.168 3.960 -0.000 0.000 0.289 32 G C -1.580 173.400 174.900 0.132 0.000 1.302 32 G CA -1.191 43.847 45.100 -0.104 0.000 0.936 32 G HN 0.721 nan 8.290 nan 0.000 0.513 33 L N -0.264 121.073 121.223 0.190 0.000 2.452 33 L HA 0.545 4.885 4.340 -0.000 0.000 0.267 33 L C 0.235 177.239 176.870 0.224 0.000 1.188 33 L CA -0.539 54.406 54.840 0.176 0.000 0.821 33 L CB 1.095 43.235 42.059 0.136 0.000 1.102 33 L HN 0.374 nan 8.230 nan 0.000 0.470 34 V N 2.130 122.152 119.914 0.180 0.000 2.531 34 V HA 0.256 4.376 4.120 -0.000 0.000 0.301 34 V C -0.977 175.237 176.094 0.200 0.000 1.034 34 V CA -0.694 61.704 62.300 0.163 0.000 0.865 34 V CB 1.693 33.595 31.823 0.131 0.000 0.995 34 V HN 0.448 nan 8.190 nan 0.000 0.424 35 Y N 5.811 126.162 120.300 0.086 0.000 2.330 35 Y HA 0.769 5.319 4.550 -0.001 0.000 0.336 35 Y C -0.841 175.154 175.900 0.158 0.000 1.036 35 Y CA -0.814 57.362 58.100 0.126 0.000 1.125 35 Y CB 1.238 39.762 38.460 0.107 0.000 1.194 35 Y HN 0.530 nan 8.280 nan 0.000 0.469 36 L N 7.237 128.182 121.223 -0.463 0.000 2.381 36 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 36 L C -1.495 175.110 176.870 -0.442 0.000 0.997 36 L CA -0.941 53.705 54.840 -0.324 0.000 0.818 36 L CB 2.180 44.167 42.059 -0.120 0.000 1.310 36 L HN 0.678 nan 8.230 nan 0.000 0.416 37 F N 2.780 122.489 119.950 -0.401 0.000 2.596 37 F HA 0.618 5.144 4.527 -0.001 0.000 0.311 37 F C -1.031 174.558 175.800 -0.351 0.000 1.116 37 F CA -0.855 56.956 58.000 -0.316 0.000 0.957 37 F CB 1.809 40.694 39.000 -0.193 0.000 1.250 37 F HN 0.098 nan 8.300 nan 0.000 0.444 38 V N 4.201 123.487 119.914 -1.046 0.000 2.384 38 V HA 0.588 4.707 4.120 -0.000 0.000 0.287 38 V C -2.533 172.641 176.094 -1.533 0.000 1.020 38 V CA -1.877 59.853 62.300 -0.949 0.000 0.850 38 V CB 1.248 32.817 31.823 -0.422 0.000 0.987 38 V HN 0.664 nan 8.190 nan 0.000 0.436 39 P HA 0.292 nan 4.420 nan 0.000 0.220 39 P C -0.465 176.230 177.300 -1.008 0.000 1.778 39 P CA 0.422 62.794 63.100 -1.214 0.000 0.912 39 P CB -0.326 30.654 31.700 -1.199 0.000 1.861 40 H N -0.531 118.272 119.070 -0.444 0.000 2.894 40 H HA 0.336 4.891 4.556 -0.001 0.000 0.368 40 H C 1.030 176.229 175.328 -0.215 0.000 1.181 40 H CA -0.349 55.539 56.048 -0.266 0.000 1.146 40 H CB 1.874 31.478 29.762 -0.262 0.000 1.839 40 H HN -0.046 nan 8.280 nan 0.000 0.557 41 T N -3.509 111.029 114.554 -0.027 0.000 3.040 41 T HA 0.024 4.373 4.350 -0.000 0.000 0.266 41 T C 0.851 175.395 174.700 -0.260 0.000 1.005 41 T CA 0.387 62.440 62.100 -0.078 0.000 0.906 41 T CB -0.252 68.641 68.868 0.043 0.000 1.082 41 T HN 0.606 nan 8.240 nan 0.000 0.531 42 T N -0.084 114.323 114.554 -0.245 0.000 3.252 42 T HA 0.510 4.859 4.350 -0.000 0.000 0.286 42 T C 0.412 175.054 174.700 -0.096 0.000 1.013 42 T CA -0.235 61.703 62.100 -0.269 0.000 0.914 42 T CB -1.077 67.583 68.868 -0.346 0.000 1.131 42 T HN 0.744 nan 8.240 nan 0.000 0.529 43 C N -1.354 117.898 119.300 -0.080 0.000 3.318 43 C HA 1.032 5.491 4.460 -0.000 0.000 0.322 43 C C 0.241 175.169 174.990 -0.103 0.000 1.398 43 C CA -0.465 58.433 59.018 -0.201 0.000 1.339 43 C CB 1.408 28.959 27.740 -0.316 0.000 1.668 43 C HN 0.647 nan 8.230 nan 0.000 0.462 44 G N -0.166 108.520 108.800 -0.190 0.000 2.788 44 G HA2 0.752 4.712 3.960 -0.000 0.000 0.293 44 G HA3 0.752 4.712 3.960 -0.000 0.000 0.293 44 G C -2.136 172.722 174.900 -0.069 0.000 1.392 44 G CA -0.924 44.149 45.100 -0.045 0.000 0.810 44 G HN 0.960 nan 8.290 nan 0.000 0.508 45 L N 0.178 121.397 121.223 -0.006 0.000 2.386 45 L HA 0.770 5.110 4.340 -0.000 0.000 0.271 45 L C -0.123 176.795 176.870 0.079 0.000 0.993 45 L CA -0.634 54.216 54.840 0.018 0.000 0.819 45 L CB 2.551 44.589 42.059 -0.034 0.000 1.294 45 L HN 0.674 nan 8.230 nan 0.000 0.414 46 T N 1.600 116.244 114.554 0.150 0.000 2.853 46 T HA 0.601 4.951 4.350 -0.000 0.000 0.311 46 T C -1.630 173.183 174.700 0.187 0.000 1.307 46 T CA -0.333 61.868 62.100 0.168 0.000 1.019 46 T CB 1.933 70.947 68.868 0.243 0.000 1.264 46 T HN 0.162 nan 8.240 nan 0.000 0.497 47 V N 4.524 124.519 119.914 0.134 0.000 2.357 47 V HA 0.667 4.787 4.120 -0.000 0.000 0.284 47 V C -0.221 175.962 176.094 0.147 0.000 1.018 47 V CA -0.450 61.924 62.300 0.124 0.000 0.841 47 V CB 1.312 33.170 31.823 0.060 0.000 0.991 47 V HN 0.790 nan 8.190 nan 0.000 0.437 48 Q N 1.939 121.886 119.800 0.246 0.000 2.893 48 Q HA 0.458 4.798 4.340 -0.000 0.000 0.331 48 Q C -0.904 175.255 176.000 0.266 0.000 0.893 48 Q CA -0.754 55.147 55.803 0.163 0.000 0.783 48 Q CB 2.184 30.889 28.738 -0.056 0.000 1.440 48 Q HN 0.801 nan 8.270 nan 0.000 0.508 49 E N -0.571 119.712 120.200 0.139 0.000 2.259 49 E HA 0.471 4.821 4.350 -0.000 0.000 0.281 49 E C 0.048 176.775 176.600 0.213 0.000 1.027 49 E CA 0.079 56.593 56.400 0.190 0.000 0.838 49 E CB 0.741 30.498 29.700 0.096 0.000 1.066 49 E HN 0.757 nan 8.360 nan 0.000 0.401 50 G N 2.861 111.858 108.800 0.327 0.000 2.781 50 G HA2 0.036 3.996 3.960 -0.000 0.000 0.208 50 G HA3 0.036 3.996 3.960 -0.000 0.000 0.208 50 G C 1.222 176.250 174.900 0.212 0.000 1.099 50 G CA 0.647 45.956 45.100 0.350 0.000 0.776 50 G HN 0.601 nan 8.290 nan 0.000 0.532 51 A N 0.603 123.567 122.820 0.240 0.000 1.903 51 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 51 A C 1.231 178.908 177.584 0.154 0.000 1.191 51 A CA 1.709 53.894 52.037 0.246 0.000 0.638 51 A CB -0.268 19.027 19.000 0.491 0.000 0.823 51 A HN 0.300 nan 8.150 nan 0.000 0.451 52 D N -1.632 118.824 120.400 0.093 0.000 2.373 52 D HA 0.396 5.035 4.640 -0.000 0.000 0.227 52 D C -2.041 174.264 176.300 0.008 0.000 1.091 52 D CA -2.338 51.676 54.000 0.023 0.000 0.840 52 D CB 1.370 42.144 40.800 -0.044 0.000 1.060 52 D HN -0.049 nan 8.370 nan 0.000 0.502 53 P HA -0.128 nan 4.420 nan 0.000 0.219 53 P C 1.251 178.537 177.300 -0.022 0.000 1.146 53 P CA 1.362 64.466 63.100 0.006 0.000 0.808 53 P CB 0.107 31.819 31.700 0.021 0.000 0.779 54 T N -4.013 110.525 114.554 -0.027 0.000 2.962 54 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 54 T C 1.766 176.431 174.700 -0.058 0.000 1.088 54 T CA 0.705 62.785 62.100 -0.034 0.000 1.127 54 T CB -1.349 67.500 68.868 -0.032 0.000 0.883 54 T HN -0.109 nan 8.240 nan 0.000 0.493 55 V N 2.109 121.971 119.914 -0.085 0.000 2.295 55 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 55 V C 3.250 179.235 176.094 -0.180 0.000 1.049 55 V CA 1.799 64.023 62.300 -0.126 0.000 1.024 55 V CB -1.413 30.326 31.823 -0.139 0.000 0.648 55 V HN 0.685 nan 8.190 nan 0.000 0.447 56 A N -1.046 121.634 122.820 -0.232 0.000 1.933 56 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 56 A C 2.154 179.732 177.584 -0.011 0.000 1.175 56 A CA 1.925 53.789 52.037 -0.289 0.000 0.628 56 A CB -0.481 18.354 19.000 -0.275 0.000 0.814 56 A HN 0.637 nan 8.150 nan 0.000 0.444 57 Q N -0.406 119.390 119.800 -0.006 0.000 2.061 57 Q HA -0.209 4.130 4.340 -0.000 0.000 0.204 57 Q C 1.550 177.570 176.000 0.034 0.000 0.984 57 Q CA 1.681 57.502 55.803 0.030 0.000 0.846 57 Q CB -0.251 28.492 28.738 0.009 0.000 0.902 57 Q HN 0.591 nan 8.270 nan 0.000 0.421 58 D N 0.386 120.787 120.400 0.002 0.000 2.144 58 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 58 D C 1.901 178.217 176.300 0.027 0.000 0.978 58 D CA 0.787 54.789 54.000 0.004 0.000 0.833 58 D CB -0.123 40.665 40.800 -0.021 0.000 0.961 58 D HN 0.184 nan 8.370 nan 0.000 0.470 59 L N 0.119 121.360 121.223 0.030 0.000 2.017 59 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 59 L C 2.497 179.484 176.870 0.195 0.000 1.073 59 L CA 0.816 55.711 54.840 0.092 0.000 0.745 59 L CB -0.353 41.727 42.059 0.035 0.000 0.894 59 L HN 0.058 nan 8.230 nan 0.000 0.432 60 L N -0.744 120.635 121.223 0.260 0.000 2.093 60 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 60 L C 2.658 179.591 176.870 0.105 0.000 1.085 60 L CA 1.282 56.245 54.840 0.206 0.000 0.755 60 L CB -1.075 41.091 42.059 0.179 0.000 0.904 60 L HN 0.319 nan 8.230 nan 0.000 0.435 61 G N -0.202 108.644 108.800 0.078 0.000 2.418 61 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.217 61 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.217 61 G C 1.756 176.676 174.900 0.033 0.000 1.158 61 G CA 0.431 45.557 45.100 0.044 0.000 0.771 61 G HN 0.268 nan 8.290 nan 0.000 0.545 62 R N -0.352 120.169 120.500 0.035 0.000 2.090 62 R HA 0.176 4.516 4.340 -0.000 0.000 0.228 62 R C 2.595 178.904 176.300 0.015 0.000 1.110 62 R CA 0.538 56.650 56.100 0.021 0.000 0.973 62 R CB -0.375 29.936 30.300 0.018 0.000 0.869 62 R HN 0.302 nan 8.270 nan 0.000 0.440 63 L N 0.100 121.338 121.223 0.025 0.000 2.131 63 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 63 L C 2.522 179.374 176.870 -0.030 0.000 1.092 63 L CA 0.980 55.809 54.840 -0.018 0.000 0.759 63 L CB -0.425 41.613 42.059 -0.035 0.000 0.903 63 L HN 0.258 nan 8.230 nan 0.000 0.435 64 A N -0.181 122.641 122.820 0.004 0.000 1.969 64 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 64 A C 2.126 179.714 177.584 0.005 0.000 1.169 64 A CA 1.283 53.328 52.037 0.012 0.000 0.635 64 A CB -0.262 18.752 19.000 0.024 0.000 0.810 64 A HN 0.456 nan 8.150 nan 0.000 0.445 65 E N -0.145 120.057 120.200 0.003 0.000 2.152 65 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 65 E C 1.790 178.388 176.600 -0.003 0.000 0.983 65 E CA 0.819 57.221 56.400 0.002 0.000 0.818 65 E CB -0.201 29.501 29.700 0.003 0.000 0.758 65 E HN 0.611 nan 8.360 nan 0.000 0.467 66 L N 0.036 121.252 121.223 -0.011 0.000 2.179 66 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 66 L C 1.170 178.027 176.870 -0.021 0.000 1.096 66 L CA 0.390 55.219 54.840 -0.018 0.000 0.779 66 L CB 0.130 42.173 42.059 -0.027 0.000 0.922 66 L HN -0.022 nan 8.230 nan 0.000 0.443 67 A N 0.697 123.504 122.820 -0.022 0.000 3.159 67 A HA 0.440 4.760 4.320 -0.000 0.000 0.330 67 A C -2.483 175.123 177.584 0.038 0.000 1.032 67 A CA -1.181 50.854 52.037 -0.004 0.000 0.841 67 A CB -0.181 18.789 19.000 -0.050 0.000 1.093 67 A HN -0.114 nan 8.150 nan 0.000 0.478 68 P HA 0.118 nan 4.420 nan 0.000 0.271 68 P C 0.463 177.753 177.300 -0.017 0.000 1.218 68 P CA -0.119 62.986 63.100 0.008 0.000 0.780 68 P CB 1.058 32.766 31.700 0.014 0.000 0.901 69 R N 0.756 121.170 120.500 -0.144 0.000 2.075 69 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 69 R C 1.087 177.332 176.300 -0.091 0.000 1.126 69 R CA 1.158 57.040 56.100 -0.363 0.000 0.963 69 R CB -0.786 29.223 30.300 -0.486 0.000 0.858 69 R HN 0.638 nan 8.270 nan 0.000 0.435 70 H N 1.151 120.156 119.070 -0.108 0.000 2.864 70 H HA 0.239 4.794 4.556 -0.001 0.000 0.281 70 H C -0.762 174.549 175.328 -0.028 0.000 1.093 70 H CA -0.135 55.878 56.048 -0.058 0.000 1.453 70 H CB 0.247 29.978 29.762 -0.051 0.000 1.462 70 H HN -0.076 nan 8.280 nan 0.000 0.480 71 R N 7.170 127.446 120.500 -0.374 0.000 2.631 71 R HA 0.181 4.521 4.340 -0.000 0.000 0.289 71 R C -2.234 173.896 176.300 -0.283 0.000 1.303 71 R CA -1.529 54.385 56.100 -0.309 0.000 0.989 71 R CB 1.090 31.321 30.300 -0.115 0.000 1.208 71 R HN 0.497 nan 8.270 nan 0.000 0.461 72 P HA -0.212 nan 4.420 nan 0.000 0.218 72 P C 0.341 177.586 177.300 -0.092 0.000 1.148 72 P CA 1.235 64.227 63.100 -0.179 0.000 0.822 72 P CB 0.417 32.033 31.700 -0.140 0.000 0.784 73 Q N -0.578 119.172 119.800 -0.084 0.000 2.436 73 Q HA -0.030 4.309 4.340 -0.000 0.000 0.209 73 Q C 0.275 176.257 176.000 -0.030 0.000 0.965 73 Q CA 0.146 55.921 55.803 -0.046 0.000 0.910 73 Q CB -0.352 28.362 28.738 -0.040 0.000 0.980 73 Q HN 0.329 nan 8.270 nan 0.000 0.491 74 D N 0.391 120.772 120.400 -0.031 0.000 2.506 74 D HA -0.050 4.590 4.640 -0.000 0.000 0.234 74 D C 0.956 177.264 176.300 0.014 0.000 1.143 74 D CA 0.432 54.434 54.000 0.004 0.000 0.871 74 D CB 0.712 41.525 40.800 0.022 0.000 1.190 74 D HN -0.006 nan 8.370 nan 0.000 0.459 75 R N 1.107 121.628 120.500 0.035 0.000 2.307 75 R HA -0.026 4.314 4.340 -0.000 0.000 0.200 75 R C 0.200 176.543 176.300 0.071 0.000 0.893 75 R CA -0.085 56.037 56.100 0.035 0.000 1.042 75 R CB -0.271 30.044 30.300 0.025 0.000 1.059 75 R HN 0.452 nan 8.270 nan 0.000 0.530 76 H N 2.028 121.085 119.070 -0.022 0.000 3.157 76 H HA 0.131 4.687 4.556 -0.000 0.000 0.260 76 H C 1.401 176.733 175.328 0.006 0.000 1.232 76 H CA -0.043 55.993 56.048 -0.019 0.000 1.488 76 H CB -0.176 29.563 29.762 -0.039 0.000 1.548 76 H HN -0.036 nan 8.280 nan 0.000 0.487 77 L N 2.771 123.884 121.223 -0.182 0.000 2.051 77 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 77 L C 1.882 178.623 176.870 -0.215 0.000 1.076 77 L CA 1.451 56.196 54.840 -0.158 0.000 0.758 77 L CB -0.294 41.698 42.059 -0.112 0.000 0.890 77 L HN 0.547 nan 8.230 nan 0.000 0.433 78 E N 0.450 120.388 120.200 -0.437 0.000 2.284 78 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 78 E C 1.635 178.174 176.600 -0.101 0.000 1.008 78 E CA 1.058 57.283 56.400 -0.292 0.000 0.829 78 E CB -0.507 28.958 29.700 -0.392 0.000 0.744 78 E HN 0.575 nan 8.360 nan 0.000 0.491 79 G N 0.786 109.551 108.800 -0.058 0.000 2.148 79 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.254 79 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.254 79 G C 0.374 175.427 174.900 0.255 0.000 0.981 79 G CA 0.543 45.697 45.100 0.090 0.000 0.670 79 G HN 0.459 nan 8.290 nan 0.000 0.528 80 N N -0.579 118.339 118.700 0.364 0.000 2.275 80 N HA 0.347 5.087 4.740 -0.000 0.000 0.236 80 N C 1.410 177.147 175.510 0.379 0.000 1.154 80 N CA 0.688 53.979 53.050 0.402 0.000 0.866 80 N CB 0.323 38.962 38.487 0.253 0.000 1.093 80 N HN 0.094 nan 8.380 nan 0.000 0.515 81 S N 0.855 116.806 115.700 0.419 0.000 2.400 81 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 81 S C 1.642 176.329 174.600 0.145 0.000 1.025 81 S CA 1.370 59.714 58.200 0.239 0.000 0.993 81 S CB -0.615 62.675 63.200 0.150 0.000 0.808 81 S HN 0.749 nan 8.310 nan 0.000 0.478 82 H N 1.134 120.245 119.070 0.069 0.000 2.387 82 H HA 0.057 4.613 4.556 -0.001 0.000 0.299 82 H C 2.104 177.398 175.328 -0.057 0.000 1.099 82 H CA 1.488 57.532 56.048 -0.005 0.000 1.315 82 H CB -0.894 28.863 29.762 -0.008 0.000 1.380 82 H HN 0.396 nan 8.280 nan 0.000 0.513 83 A N 1.825 124.097 122.820 -0.912 0.000 1.970 83 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 83 A C 2.199 179.590 177.584 -0.321 0.000 1.170 83 A CA 0.828 52.493 52.037 -0.620 0.000 0.645 83 A CB -0.663 17.988 19.000 -0.582 0.000 0.816 83 A HN 0.501 nan 8.150 nan 0.000 0.447 84 H N -1.089 117.858 119.070 -0.205 0.000 2.357 84 H HA -0.098 4.457 4.556 -0.001 0.000 0.301 84 H C 2.090 177.343 175.328 -0.126 0.000 1.082 84 H CA 1.833 57.804 56.048 -0.128 0.000 1.342 84 H CB -0.167 29.516 29.762 -0.132 0.000 1.389 84 H HN 0.437 nan 8.280 nan 0.000 0.511 85 L N 1.670 122.877 121.223 -0.028 0.000 2.027 85 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 85 L C 2.126 178.896 176.870 -0.166 0.000 1.074 85 L CA 1.649 56.446 54.840 -0.071 0.000 0.745 85 L CB -0.341 41.682 42.059 -0.060 0.000 0.898 85 L HN -0.031 nan 8.230 nan 0.000 0.433 86 K N -1.051 119.140 120.400 -0.348 0.000 2.103 86 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 86 K C 2.338 178.707 176.600 -0.386 0.000 1.048 86 K CA 1.437 57.333 56.287 -0.653 0.000 0.930 86 K CB -0.354 31.198 32.500 -1.580 0.000 0.716 86 K HN 0.410 nan 8.250 nan 0.000 0.444 87 S N 1.430 117.045 115.700 -0.142 0.000 2.355 87 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 87 S C 1.936 176.563 174.600 0.046 0.000 1.031 87 S CA 0.852 59.106 58.200 0.091 0.000 0.993 87 S CB -0.195 63.032 63.200 0.045 0.000 0.859 87 S HN 0.355 nan 8.310 nan 0.000 0.453 88 L N 0.879 122.107 121.223 0.008 0.000 2.046 88 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 88 L C 2.202 179.086 176.870 0.023 0.000 1.077 88 L CA 1.490 56.344 54.840 0.024 0.000 0.747 88 L CB -0.277 41.791 42.059 0.015 0.000 0.896 88 L HN 0.385 nan 8.230 nan 0.000 0.432 89 L N -0.961 120.257 121.223 -0.009 0.000 2.109 89 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 89 L C 2.389 179.280 176.870 0.036 0.000 1.086 89 L CA 1.514 56.353 54.840 -0.002 0.000 0.760 89 L CB -0.750 41.282 42.059 -0.044 0.000 0.910 89 L HN 0.276 nan 8.230 nan 0.000 0.437 90 T N -0.979 113.615 114.554 0.067 0.000 2.852 90 T HA 0.229 4.579 4.350 -0.000 0.000 0.256 90 T C 0.829 175.587 174.700 0.097 0.000 1.038 90 T CA 0.904 63.081 62.100 0.129 0.000 1.141 90 T CB 0.034 69.059 68.868 0.261 0.000 0.869 90 T HN 0.538 nan 8.240 nan 0.000 0.439 91 G N 0.291 109.144 108.800 0.089 0.000 2.617 91 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.686 91 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.686 91 G C 0.111 175.048 174.900 0.062 0.000 1.214 91 G CA -0.440 44.708 45.100 0.080 0.000 0.796 91 G HN 0.794 nan 8.290 nan 0.000 0.654 92 V N -1.676 118.292 119.914 0.091 0.000 3.276 92 V HA 0.622 4.741 4.120 -0.000 0.000 0.319 92 V C 0.533 176.667 176.094 0.067 0.000 1.427 92 V CA 1.145 63.436 62.300 -0.014 0.000 1.102 92 V CB -0.394 31.345 31.823 -0.139 0.000 1.020 92 V HN 1.788 nan 8.190 nan 0.000 0.456 93 H N -0.663 118.444 119.070 0.062 0.000 3.016 93 H HA 0.811 5.367 4.556 -0.000 0.000 0.362 93 H C -2.237 173.120 175.328 0.048 0.000 1.233 93 H CA -1.224 54.871 56.048 0.079 0.000 1.124 93 H CB 2.106 32.043 29.762 0.292 0.000 1.850 93 H HN 0.199 nan 8.280 nan 0.000 0.549 94 L N 1.680 122.836 121.223 -0.113 0.000 2.415 94 L HA 0.455 4.794 4.340 -0.000 0.000 0.256 94 L C -1.435 175.474 176.870 0.065 0.000 1.010 94 L CA -1.200 53.574 54.840 -0.111 0.000 0.826 94 L CB 2.761 44.782 42.059 -0.063 0.000 1.405 94 L HN 0.454 nan 8.230 nan 0.000 0.410 95 L N 2.610 123.889 121.223 0.093 0.000 2.441 95 L HA 0.680 5.020 4.340 -0.000 0.000 0.270 95 L C -1.542 175.389 176.870 0.102 0.000 0.973 95 L CA 0.075 55.019 54.840 0.173 0.000 0.842 95 L CB 1.566 43.762 42.059 0.228 0.000 1.239 95 L HN 0.395 nan 8.230 nan 0.000 0.406 96 L N 4.499 125.780 121.223 0.097 0.000 2.350 96 L HA 0.594 4.934 4.340 -0.000 0.000 0.260 96 L C -0.810 176.106 176.870 0.077 0.000 1.015 96 L CA -0.866 54.016 54.840 0.068 0.000 0.821 96 L CB 2.185 44.270 42.059 0.044 0.000 1.370 96 L HN 0.424 nan 8.230 nan 0.000 0.416 97 L N 1.630 122.886 121.223 0.055 0.000 2.350 97 L HA 0.752 5.092 4.340 -0.000 0.000 0.275 97 L C 0.043 176.937 176.870 0.040 0.000 1.099 97 L CA -0.209 54.660 54.840 0.048 0.000 0.808 97 L CB 1.376 43.451 42.059 0.027 0.000 1.149 97 L HN 0.716 nan 8.230 nan 0.000 0.442 98 A N 2.849 125.691 122.820 0.037 0.000 2.435 98 A HA 0.665 4.985 4.320 -0.000 0.000 0.304 98 A C -1.024 176.540 177.584 -0.034 0.000 1.064 98 A CA -0.500 51.551 52.037 0.024 0.000 0.727 98 A CB 1.766 20.822 19.000 0.092 0.000 1.284 98 A HN 0.724 nan 8.150 nan 0.000 0.415 99 E N 1.347 121.527 120.200 -0.033 0.000 2.255 99 E HA 0.438 4.788 4.350 -0.000 0.000 0.256 99 E C -1.016 175.559 176.600 -0.041 0.000 0.887 99 E CA -0.597 55.771 56.400 -0.053 0.000 0.782 99 E CB 0.437 30.113 29.700 -0.039 0.000 1.214 99 E HN 0.584 nan 8.360 nan 0.000 0.417 100 K N 3.016 123.383 120.400 -0.055 0.000 3.148 100 K HA -0.267 4.052 4.320 -0.000 0.000 0.267 100 K C 0.603 177.201 176.600 -0.005 0.000 0.996 100 K CA 0.670 56.939 56.287 -0.030 0.000 0.737 100 K CB -1.627 30.858 32.500 -0.025 0.000 1.308 100 K HN 1.035 nan 8.250 nan 0.000 0.470 101 G N -0.287 108.522 108.800 0.014 0.000 2.179 101 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 101 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 101 G C -0.079 174.834 174.900 0.021 0.000 0.977 101 G CA 0.555 45.675 45.100 0.035 0.000 0.641 101 G HN 0.392 nan 8.290 nan 0.000 0.533 102 R N -0.347 120.157 120.500 0.007 0.000 2.534 102 R HA 0.604 4.944 4.340 -0.000 0.000 0.301 102 R C 0.267 176.566 176.300 -0.002 0.000 0.961 102 R CA -0.912 55.186 56.100 -0.002 0.000 0.871 102 R CB 1.435 31.726 30.300 -0.014 0.000 1.170 102 R HN 0.177 nan 8.270 nan 0.000 0.446 103 L N 3.736 124.957 121.223 -0.003 0.000 2.453 103 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 103 L C 0.496 177.358 176.870 -0.013 0.000 1.182 103 L CA -0.105 54.733 54.840 -0.002 0.000 0.858 103 L CB 0.194 42.247 42.059 -0.010 0.000 1.120 103 L HN 0.285 nan 8.230 nan 0.000 0.474 104 R N 5.635 126.131 120.500 -0.007 0.000 2.205 104 R HA 0.549 4.889 4.340 -0.000 0.000 0.342 104 R C -0.649 175.644 176.300 -0.012 0.000 1.058 104 R CA -0.139 55.953 56.100 -0.013 0.000 0.904 104 R CB 0.146 30.442 30.300 -0.008 0.000 1.089 104 R HN 0.533 nan 8.270 nan 0.000 0.471 105 L N 0.155 121.363 121.223 -0.024 0.000 2.303 105 L HA 0.614 4.954 4.340 -0.000 0.000 0.256 105 L C 1.066 177.919 176.870 -0.028 0.000 1.034 105 L CA -1.396 53.431 54.840 -0.020 0.000 0.832 105 L CB 1.775 43.816 42.059 -0.030 0.000 1.403 105 L HN 0.538 nan 8.230 nan 0.000 0.419 106 G N -0.410 108.385 108.800 -0.009 0.000 2.667 106 G HA2 0.118 4.078 3.960 -0.000 0.000 0.250 106 G HA3 0.118 4.078 3.960 -0.000 0.000 0.250 106 G C 0.581 175.436 174.900 -0.074 0.000 1.212 106 G CA -0.243 44.851 45.100 -0.010 0.000 0.874 106 G HN 0.793 nan 8.290 nan 0.000 0.561 107 R N -0.578 119.830 120.500 -0.153 0.000 2.159 107 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 107 R C 0.623 176.545 176.300 -0.631 0.000 1.131 107 R CA 1.228 57.068 56.100 -0.432 0.000 0.982 107 R CB -0.087 29.868 30.300 -0.575 0.000 0.868 107 R HN 0.668 nan 8.270 nan 0.000 0.453 108 W N 0.456 121.757 121.300 0.002 0.000 2.693 108 W HA 0.324 4.984 4.660 0.001 0.000 0.415 108 W C -0.503 176.025 176.519 0.015 0.000 0.932 108 W CA -0.704 56.646 57.345 0.008 0.000 2.200 108 W CB 0.650 30.114 29.460 0.007 0.000 1.188 108 W HN -0.080 nan 8.180 nan 0.000 0.665 109 Q N 1.322 121.196 119.800 0.124 0.000 2.309 109 Q HA 0.492 4.832 4.340 -0.000 0.000 0.264 109 Q C -0.095 175.908 176.000 0.005 0.000 1.008 109 Q CA -0.567 55.288 55.803 0.087 0.000 0.853 109 Q CB 2.324 31.095 28.738 0.055 0.000 1.314 109 Q HN -0.075 nan 8.270 nan 0.000 0.448 110 Q N 0.854 120.630 119.800 -0.039 0.000 2.416 110 Q HA 0.424 4.763 4.340 -0.000 0.000 0.281 110 Q C -1.278 174.489 176.000 -0.388 0.000 1.067 110 Q CA -0.651 54.988 55.803 -0.273 0.000 0.809 110 Q CB 2.665 31.126 28.738 -0.462 0.000 1.418 110 Q HN 0.434 nan 8.270 nan 0.000 0.411 111 V N 2.475 122.144 119.914 -0.408 0.000 2.432 111 V HA 0.435 4.555 4.120 -0.000 0.000 0.275 111 V C -0.583 175.264 176.094 -0.413 0.000 1.043 111 V CA -0.071 62.069 62.300 -0.266 0.000 0.925 111 V CB 0.022 31.762 31.823 -0.139 0.000 0.985 111 V HN 0.496 nan 8.190 nan 0.000 0.466 112 F N 4.020 123.997 119.950 0.045 0.000 2.532 112 F HA 0.554 5.081 4.527 -0.000 0.000 0.321 112 F C -0.041 175.789 175.800 0.050 0.000 1.089 112 F CA -0.758 57.294 58.000 0.087 0.000 0.926 112 F CB 1.871 41.003 39.000 0.219 0.000 1.168 112 F HN 0.284 nan 8.300 nan 0.000 0.459 113 L N 3.285 124.632 121.223 0.208 0.000 2.255 113 L HA 0.679 5.018 4.340 -0.000 0.000 0.289 113 L C -0.343 176.467 176.870 -0.099 0.000 1.046 113 L CA -0.586 54.262 54.840 0.012 0.000 0.816 113 L CB 0.591 42.623 42.059 -0.044 0.000 1.197 113 L HN 0.780 nan 8.230 nan 0.000 0.427 114 A N 4.474 127.137 122.820 -0.262 0.000 2.415 114 A HA 0.286 4.606 4.320 -0.000 0.000 0.309 114 A C -0.141 176.736 177.584 -1.179 0.000 1.356 114 A CA -0.430 51.131 52.037 -0.794 0.000 0.998 114 A CB 0.143 18.726 19.000 -0.694 0.000 1.145 114 A HN 0.732 nan 8.150 nan 0.000 0.545 115 E N 2.090 121.724 120.200 -0.942 0.000 2.194 115 E HA 0.502 4.851 4.350 -0.000 0.000 0.284 115 E C -0.723 175.406 176.600 -0.786 0.000 1.035 115 E CA -0.163 55.792 56.400 -0.741 0.000 0.836 115 E CB 0.209 29.670 29.700 -0.399 0.000 1.070 115 E HN 0.494 nan 8.360 nan 0.000 0.401 116 F N 1.965 121.778 119.950 -0.229 0.000 2.728 116 F HA 0.296 4.823 4.527 -0.000 0.000 0.314 116 F C 0.430 176.140 175.800 -0.150 0.000 1.094 116 F CA -0.439 57.442 58.000 -0.197 0.000 1.217 116 F CB 0.694 39.553 39.000 -0.236 0.000 1.056 116 F HN 0.413 nan 8.300 nan 0.000 0.577 117 D N 0.131 120.509 120.400 -0.038 0.000 3.060 117 D HA 0.328 4.968 4.640 -0.000 0.000 0.326 117 D C 0.349 176.610 176.300 -0.065 0.000 1.253 117 D CA 0.081 54.065 54.000 -0.027 0.000 0.737 117 D CB -0.103 40.659 40.800 -0.063 0.000 1.260 117 D HN 0.142 nan 8.370 nan 0.000 0.542 118 G N 0.539 109.297 108.800 -0.070 0.000 2.736 118 G HA2 0.588 4.548 3.960 -0.000 0.000 0.229 118 G HA3 0.588 4.548 3.960 -0.000 0.000 0.229 118 G C -2.438 172.435 174.900 -0.044 0.000 1.380 118 G CA -1.115 43.937 45.100 -0.081 0.000 1.040 118 G HN 0.144 nan 8.290 nan 0.000 0.568 119 P HA 0.374 nan 4.420 nan 0.000 0.279 119 P C -0.781 176.479 177.300 -0.067 0.000 1.239 119 P CA -0.015 63.051 63.100 -0.058 0.000 0.789 119 P CB 1.757 33.433 31.700 -0.040 0.000 0.933 120 R N 0.770 121.216 120.500 -0.089 0.000 2.929 120 R HA 0.657 4.997 4.340 -0.000 0.000 0.259 120 R C -1.204 175.041 176.300 -0.092 0.000 1.141 120 R CA -1.109 54.933 56.100 -0.097 0.000 0.991 120 R CB 1.257 31.467 30.300 -0.151 0.000 1.287 120 R HN 0.142 nan 8.270 nan 0.000 0.450 121 V N 2.826 122.687 119.914 -0.088 0.000 2.340 121 V HA 0.355 4.475 4.120 -0.000 0.000 0.277 121 V C -0.305 175.740 176.094 -0.083 0.000 1.017 121 V CA -0.802 61.461 62.300 -0.061 0.000 0.820 121 V CB 1.087 32.897 31.823 -0.022 0.000 1.028 121 V HN 0.473 nan 8.190 nan 0.000 0.436 122 R N 2.415 122.841 120.500 -0.123 0.000 2.543 122 R HA 0.578 4.917 4.340 -0.000 0.000 0.268 122 R C -0.069 176.269 176.300 0.063 0.000 1.067 122 R CA -0.462 55.544 56.100 -0.157 0.000 1.142 122 R CB 1.296 31.438 30.300 -0.263 0.000 1.110 122 R HN 0.638 nan 8.270 nan 0.000 0.549 123 E N 0.382 120.767 120.200 0.307 0.000 2.191 123 E HA 0.421 4.771 4.350 -0.000 0.000 0.274 123 E C -0.963 175.630 176.600 -0.011 0.000 0.948 123 E CA -0.778 55.720 56.400 0.164 0.000 0.802 123 E CB 2.220 32.016 29.700 0.159 0.000 1.137 123 E HN 0.081 nan 8.360 nan 0.000 0.397 124 V N 3.287 123.219 119.914 0.030 0.000 2.524 124 V HA 0.247 4.367 4.120 -0.000 0.000 0.297 124 V C -1.060 175.156 176.094 0.202 0.000 1.035 124 V CA -0.960 61.327 62.300 -0.022 0.000 0.867 124 V CB 0.922 32.744 31.823 -0.001 0.000 1.004 124 V HN 0.616 nan 8.190 nan 0.000 0.426 125 W N 3.813 125.141 121.300 0.046 0.000 2.365 125 W HA 0.700 5.360 4.660 -0.000 0.000 0.316 125 W C -0.357 176.191 176.519 0.049 0.000 1.164 125 W CA -1.107 56.286 57.345 0.081 0.000 1.204 125 W CB 1.326 30.890 29.460 0.173 0.000 1.213 125 W HN 0.262 nan 8.180 nan 0.000 0.539 126 V N 4.129 124.204 119.914 0.269 0.000 2.487 126 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 126 V C -0.385 175.801 176.094 0.154 0.000 1.028 126 V CA -1.043 61.354 62.300 0.162 0.000 0.860 126 V CB 1.522 33.403 31.823 0.097 0.000 0.991 126 V HN 0.364 nan 8.190 nan 0.000 0.427 127 R N 4.728 125.347 120.500 0.198 0.000 2.513 127 R HA 0.677 5.017 4.340 -0.000 0.000 0.301 127 R C -1.561 174.781 176.300 0.070 0.000 0.968 127 R CA -0.445 55.745 56.100 0.150 0.000 0.872 127 R CB 1.224 31.678 30.300 0.256 0.000 1.177 127 R HN 0.708 nan 8.270 nan 0.000 0.444 128 L N 5.375 126.552 121.223 -0.078 0.000 2.292 128 L HA 0.439 4.778 4.340 -0.000 0.000 0.284 128 L C -0.296 176.484 176.870 -0.149 0.000 1.065 128 L CA -0.928 53.750 54.840 -0.270 0.000 0.806 128 L CB 0.821 42.474 42.059 -0.677 0.000 1.175 128 L HN 0.435 nan 8.230 nan 0.000 0.431 129 L N 0.000 121.208 121.223 -0.025 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.868 54.840 0.046 0.000 0.813 129 L CB 0.000 42.106 42.059 0.079 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502