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 2fr5_1_C DATA FIRST_RESID 10 DATA SEQUENCE VEPEHVQRLL LSSREAKKSA YCPYSRFPVG AALLTGDGRI FSGCNIENAC DATA SEQUENCE YPLGVCAERT AIQKAISEGY KDFRAIAISS DLQEEFISPC GACRQVMREF DATA SEQUENCE GTDWAVYMTK PDGTFVVRTV QELLPASFGP EDLQ 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.177 176.094 0.138 0.000 1.182 10 V CA 0.000 62.394 62.300 0.157 0.000 1.235 10 V CB 0.000 31.921 31.823 0.163 0.000 1.184 11 E N 6.958 127.246 120.200 0.146 0.000 2.442 11 E HA 0.120 4.469 4.350 -0.000 0.000 0.262 11 E C -1.290 175.337 176.600 0.044 0.000 1.004 11 E CA -1.217 55.234 56.400 0.084 0.000 0.928 11 E CB 1.323 31.050 29.700 0.046 0.000 0.937 11 E HN 0.460 nan 8.360 nan 0.000 0.446 12 P HA -0.216 nan 4.420 nan 0.000 0.218 12 P C 0.831 178.114 177.300 -0.029 0.000 1.146 12 P CA 1.368 64.476 63.100 0.013 0.000 0.813 12 P CB 0.219 31.938 31.700 0.031 0.000 0.778 13 E N -0.872 119.292 120.200 -0.060 0.000 2.076 13 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 13 E C 2.000 178.535 176.600 -0.108 0.000 0.979 13 E CA 0.708 57.043 56.400 -0.107 0.000 0.807 13 E CB -0.342 29.256 29.700 -0.171 0.000 0.761 13 E HN 0.348 nan 8.360 nan 0.000 0.454 14 H N -0.830 118.199 119.070 -0.069 0.000 2.353 14 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 14 H C 2.136 177.366 175.328 -0.164 0.000 1.090 14 H CA 1.313 57.305 56.048 -0.093 0.000 1.327 14 H CB 0.306 30.029 29.762 -0.065 0.000 1.383 14 H HN 0.035 nan 8.280 nan 0.000 0.508 15 V N 0.649 120.508 119.914 -0.092 0.000 2.287 15 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 15 V C 2.398 178.346 176.094 -0.243 0.000 1.053 15 V CA 2.110 64.215 62.300 -0.325 0.000 1.027 15 V CB -0.508 31.072 31.823 -0.405 0.000 0.646 15 V HN 0.383 nan 8.190 nan 0.000 0.447 16 Q N 0.475 120.198 119.800 -0.129 0.000 2.084 16 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 16 Q C 2.281 178.233 176.000 -0.079 0.000 0.978 16 Q CA 1.809 57.560 55.803 -0.086 0.000 0.844 16 Q CB -0.319 28.390 28.738 -0.048 0.000 0.898 16 Q HN 0.532 nan 8.270 nan 0.000 0.426 17 R N -0.408 120.052 120.500 -0.065 0.000 2.091 17 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 17 R C 2.403 178.662 176.300 -0.069 0.000 1.136 17 R CA 1.619 57.689 56.100 -0.050 0.000 0.959 17 R CB -0.473 29.819 30.300 -0.013 0.000 0.856 17 R HN 0.317 nan 8.270 nan 0.000 0.437 18 L N 0.555 121.718 121.223 -0.100 0.000 2.017 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 18 L C 2.394 179.194 176.870 -0.118 0.000 1.073 18 L CA 1.281 56.046 54.840 -0.125 0.000 0.745 18 L CB -0.436 41.501 42.059 -0.203 0.000 0.894 18 L HN 0.252 nan 8.230 nan 0.000 0.432 19 L N -0.596 120.544 121.223 -0.140 0.000 2.012 19 L HA -0.265 4.074 4.340 -0.000 0.000 0.210 19 L C 2.545 179.384 176.870 -0.051 0.000 1.073 19 L CA 1.367 56.152 54.840 -0.091 0.000 0.748 19 L CB -0.590 41.420 42.059 -0.081 0.000 0.891 19 L HN 0.300 nan 8.230 nan 0.000 0.431 20 L N -0.971 120.222 121.223 -0.050 0.000 2.046 20 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 20 L C 2.869 179.716 176.870 -0.038 0.000 1.077 20 L CA 1.236 56.054 54.840 -0.037 0.000 0.747 20 L CB -0.537 41.500 42.059 -0.036 0.000 0.896 20 L HN 0.251 nan 8.230 nan 0.000 0.432 21 S N -0.890 114.782 115.700 -0.047 0.000 2.368 21 S HA -0.218 4.251 4.470 -0.000 0.000 0.225 21 S C 2.300 176.879 174.600 -0.034 0.000 1.030 21 S CA 1.799 59.972 58.200 -0.045 0.000 0.999 21 S CB -0.137 63.029 63.200 -0.058 0.000 0.844 21 S HN 0.417 nan 8.310 nan 0.000 0.459 22 S N 0.508 116.188 115.700 -0.033 0.000 2.368 22 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 22 S C 2.020 176.608 174.600 -0.020 0.000 1.029 22 S CA 0.967 59.154 58.200 -0.021 0.000 0.988 22 S CB -0.282 62.908 63.200 -0.017 0.000 0.838 22 S HN 0.594 nan 8.310 nan 0.000 0.462 23 R N 0.390 120.877 120.500 -0.022 0.000 2.092 23 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 23 R C 2.425 178.711 176.300 -0.024 0.000 1.119 23 R CA 1.506 57.593 56.100 -0.023 0.000 0.970 23 R CB -0.315 29.974 30.300 -0.019 0.000 0.864 23 R HN 0.421 nan 8.270 nan 0.000 0.440 24 E N 1.064 121.250 120.200 -0.024 0.000 2.077 24 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 24 E C 1.812 178.401 176.600 -0.018 0.000 0.989 24 E CA 1.548 57.935 56.400 -0.022 0.000 0.800 24 E CB -0.125 29.561 29.700 -0.024 0.000 0.746 24 E HN 0.313 nan 8.360 nan 0.000 0.452 25 A N 0.924 123.734 122.820 -0.016 0.000 1.933 25 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 25 A C 2.149 179.729 177.584 -0.007 0.000 1.175 25 A CA 1.810 53.843 52.037 -0.007 0.000 0.628 25 A CB -0.629 18.369 19.000 -0.003 0.000 0.814 25 A HN 0.278 nan 8.150 nan 0.000 0.444 26 K N 0.180 120.570 120.400 -0.017 0.000 2.211 26 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 26 K C 1.736 178.320 176.600 -0.027 0.000 1.047 26 K CA 1.650 57.919 56.287 -0.029 0.000 0.935 26 K CB -0.160 32.311 32.500 -0.049 0.000 0.728 26 K HN 0.477 nan 8.250 nan 0.000 0.452 27 K N -0.272 120.115 120.400 -0.021 0.000 2.280 27 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 27 K C 1.563 178.161 176.600 -0.003 0.000 1.047 27 K CA 1.222 57.499 56.287 -0.017 0.000 0.942 27 K CB 0.121 32.612 32.500 -0.015 0.000 0.739 27 K HN 0.017 nan 8.250 nan 0.000 0.457 28 S N 0.469 116.174 115.700 0.007 0.000 2.556 28 S HA 0.175 4.645 4.470 -0.000 0.000 0.216 28 S C 0.313 174.943 174.600 0.050 0.000 0.970 28 S CA -0.334 57.881 58.200 0.026 0.000 0.912 28 S CB 0.348 63.562 63.200 0.023 0.000 0.790 28 S HN 0.347 nan 8.310 nan 0.000 0.504 29 A N 1.639 124.480 122.820 0.035 0.000 2.587 29 A HA 0.082 4.402 4.320 -0.000 0.000 0.235 29 A C -0.340 177.301 177.584 0.095 0.000 1.044 29 A CA 0.494 52.562 52.037 0.050 0.000 0.754 29 A CB -0.370 18.631 19.000 0.002 0.000 0.968 29 A HN 0.481 nan 8.150 nan 0.000 0.509 30 Y N 3.374 123.673 120.300 -0.001 0.000 2.593 30 Y HA 0.428 4.977 4.550 -0.001 0.000 0.331 30 Y C 0.359 176.261 175.900 0.002 0.000 0.986 30 Y CA -1.059 57.038 58.100 -0.004 0.000 1.262 30 Y CB 0.842 39.310 38.460 0.012 0.000 1.098 30 Y HN 0.870 nan 8.280 nan 0.000 0.506 31 C N 5.680 124.749 119.300 -0.384 0.000 3.246 31 C HA 0.391 4.851 4.460 -0.000 0.000 0.204 31 C C -1.813 172.942 174.990 -0.391 0.000 1.879 31 C CA -1.382 57.452 59.018 -0.306 0.000 1.318 31 C CB -0.164 27.520 27.740 -0.094 0.000 2.288 31 C HN 0.624 nan 8.230 nan 0.000 0.530 32 P HA -0.080 nan 4.420 nan 0.000 0.229 32 P C 0.834 177.784 177.300 -0.583 0.000 1.160 32 P CA 1.324 64.038 63.100 -0.644 0.000 0.777 32 P CB 0.067 31.259 31.700 -0.847 0.000 0.814 33 Y N 1.153 121.338 120.300 -0.191 0.000 2.201 33 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 33 Y C 2.995 178.829 175.900 -0.110 0.000 1.119 33 Y CA 1.519 59.543 58.100 -0.127 0.000 1.127 33 Y CB -1.014 37.300 38.460 -0.244 0.000 1.019 33 Y HN 0.019 nan 8.280 nan 0.000 0.514 34 S N 0.087 115.776 115.700 -0.018 0.000 2.446 34 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 34 S C 0.949 175.583 174.600 0.057 0.000 1.016 34 S CA 0.201 58.407 58.200 0.011 0.000 0.943 34 S CB -0.340 62.867 63.200 0.012 0.000 0.786 34 S HN 0.393 nan 8.310 nan 0.000 0.508 35 R N -0.330 120.173 120.500 0.005 0.000 3.516 35 R HA -0.171 4.169 4.340 -0.000 0.000 0.271 35 R C -1.015 175.338 176.300 0.088 0.000 1.098 35 R CA 0.822 56.924 56.100 0.004 0.000 0.732 35 R CB -2.493 27.803 30.300 -0.006 0.000 1.152 35 R HN 0.573 nan 8.270 nan 0.000 0.455 36 F N 1.283 121.196 119.950 -0.062 0.000 2.451 36 F HA 0.403 4.930 4.527 -0.000 0.000 0.367 36 F C -2.269 173.509 175.800 -0.037 0.000 1.100 36 F CA -2.675 55.301 58.000 -0.040 0.000 1.171 36 F CB 1.119 40.100 39.000 -0.033 0.000 1.405 36 F HN -0.192 nan 8.300 nan 0.000 0.482 37 P HA 0.260 nan 4.420 nan 0.000 0.276 37 P C -1.156 175.981 177.300 -0.273 0.000 1.230 37 P CA -0.084 62.902 63.100 -0.190 0.000 0.776 37 P CB 1.544 33.151 31.700 -0.154 0.000 0.888 38 V N 2.707 122.555 119.914 -0.110 0.000 2.709 38 V HA 0.776 4.895 4.120 -0.000 0.000 0.308 38 V C 0.486 176.565 176.094 -0.025 0.000 1.062 38 V CA -0.520 61.738 62.300 -0.070 0.000 0.901 38 V CB 2.139 33.983 31.823 0.037 0.000 1.003 38 V HN 0.731 nan 8.190 nan 0.000 0.425 39 G N 1.954 110.740 108.800 -0.023 0.000 2.498 39 G HA2 0.890 4.850 3.960 -0.000 0.000 0.312 39 G HA3 0.890 4.850 3.960 -0.000 0.000 0.312 39 G C -0.987 173.918 174.900 0.008 0.000 1.230 39 G CA -0.304 44.793 45.100 -0.006 0.000 0.968 39 G HN 1.224 nan 8.290 nan 0.000 0.481 40 A N -0.584 122.243 122.820 0.011 0.000 2.572 40 A HA 0.973 5.293 4.320 -0.000 0.000 0.295 40 A C -0.619 176.970 177.584 0.007 0.000 1.072 40 A CA -0.136 51.910 52.037 0.016 0.000 0.691 40 A CB 1.783 20.799 19.000 0.025 0.000 1.291 40 A HN 2.238 nan 8.150 nan 0.000 0.404 41 A N 0.869 123.691 122.820 0.003 0.000 2.427 41 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 41 A C -1.035 176.548 177.584 -0.001 0.000 1.036 41 A CA -0.434 51.597 52.037 -0.009 0.000 0.701 41 A CB 0.969 19.949 19.000 -0.034 0.000 1.250 41 A HN 2.182 nan 8.150 nan 0.000 0.412 42 L N 0.718 121.939 121.223 -0.004 0.000 2.342 42 L HA 0.971 5.311 4.340 -0.000 0.000 0.271 42 L C -0.974 175.889 176.870 -0.011 0.000 1.008 42 L CA -0.901 53.938 54.840 -0.001 0.000 0.818 42 L CB 1.515 43.504 42.059 -0.117 0.000 1.296 42 L HN 0.577 nan 8.230 nan 0.000 0.427 43 L N 2.400 123.627 121.223 0.008 0.000 2.305 43 L HA 0.721 5.061 4.340 -0.000 0.000 0.284 43 L C 0.416 177.302 176.870 0.027 0.000 1.013 43 L CA 0.268 55.083 54.840 -0.042 0.000 0.819 43 L CB 1.434 43.425 42.059 -0.113 0.000 1.227 43 L HN 1.056 nan 8.230 nan 0.000 0.417 44 T N 1.167 115.745 114.554 0.041 0.000 2.816 44 T HA 0.380 4.730 4.350 -0.000 0.000 0.282 44 T C 1.329 176.049 174.700 0.034 0.000 0.993 44 T CA -0.116 62.061 62.100 0.128 0.000 0.994 44 T CB 1.145 70.133 68.868 0.200 0.000 1.025 44 T HN 0.719 nan 8.240 nan 0.000 0.529 45 G N 0.979 109.802 108.800 0.038 0.000 2.469 45 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 45 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 45 G C 1.115 176.027 174.900 0.020 0.000 1.136 45 G CA 1.060 46.166 45.100 0.009 0.000 0.759 45 G HN 0.971 nan 8.290 nan 0.000 0.562 46 D N -0.493 119.945 120.400 0.063 0.000 2.328 46 D HA 0.212 4.852 4.640 -0.000 0.000 0.226 46 D C 1.621 177.944 176.300 0.039 0.000 1.066 46 D CA 0.781 54.822 54.000 0.068 0.000 0.861 46 D CB -0.391 40.480 40.800 0.117 0.000 0.912 46 D HN 0.583 nan 8.370 nan 0.000 0.521 47 G N 0.815 109.600 108.800 -0.026 0.000 2.176 47 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.232 47 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.232 47 G C 0.278 175.122 174.900 -0.094 0.000 0.986 47 G CA -0.012 45.040 45.100 -0.080 0.000 0.643 47 G HN 0.582 nan 8.290 nan 0.000 0.522 48 R N 0.186 120.608 120.500 -0.129 0.000 2.490 48 R HA 0.638 4.978 4.340 -0.000 0.000 0.280 48 R C 0.052 176.151 176.300 -0.335 0.000 1.077 48 R CA -0.308 55.617 56.100 -0.291 0.000 1.065 48 R CB 0.218 30.229 30.300 -0.482 0.000 1.003 48 R HN 0.249 nan 8.270 nan 0.000 0.470 49 I N 4.542 124.858 120.570 -0.424 0.000 2.404 49 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 49 I C -0.904 174.879 176.117 -0.556 0.000 0.992 49 I CA -0.522 60.577 61.300 -0.336 0.000 1.149 49 I CB 1.309 39.193 38.000 -0.193 0.000 1.315 49 I HN 0.478 nan 8.210 nan 0.000 0.446 50 F N 3.921 123.773 119.950 -0.163 0.000 2.495 50 F HA 0.517 5.043 4.527 -0.000 0.000 0.327 50 F C 0.465 176.198 175.800 -0.112 0.000 1.103 50 F CA -0.478 57.436 58.000 -0.143 0.000 0.949 50 F CB 2.131 41.029 39.000 -0.169 0.000 1.142 50 F HN 0.425 nan 8.300 nan 0.000 0.457 51 S N 1.262 117.015 115.700 0.089 0.000 2.689 51 S HA 1.017 5.487 4.470 -0.000 0.000 0.306 51 S C -0.465 174.161 174.600 0.044 0.000 1.104 51 S CA -0.609 57.613 58.200 0.037 0.000 0.973 51 S CB 2.107 65.306 63.200 -0.000 0.000 1.121 51 S HN 1.045 nan 8.310 nan 0.000 0.523 52 G N -0.973 107.843 108.800 0.026 0.000 2.623 52 G HA2 0.621 4.581 3.960 -0.000 0.000 0.290 52 G HA3 0.621 4.581 3.960 -0.000 0.000 0.290 52 G C -0.869 174.046 174.900 0.025 0.000 1.437 52 G CA -0.223 44.893 45.100 0.027 0.000 0.798 52 G HN 1.760 nan 8.290 nan 0.000 0.488 53 C N -0.219 119.101 119.300 0.034 0.000 3.171 53 C HA 0.843 5.303 4.460 -0.000 0.000 0.308 53 C C -0.166 174.857 174.990 0.055 0.000 1.334 53 C CA -1.470 57.570 59.018 0.037 0.000 1.473 53 C CB 1.315 29.076 27.740 0.035 0.000 1.866 53 C HN 1.007 nan 8.230 nan 0.000 0.465 54 N N 0.602 119.338 118.700 0.060 0.000 2.479 54 N HA 0.433 5.172 4.740 -0.000 0.000 0.257 54 N C -1.008 174.568 175.510 0.110 0.000 1.232 54 N CA -0.102 52.996 53.050 0.079 0.000 0.920 54 N CB 0.419 38.958 38.487 0.085 0.000 1.105 54 N HN 0.857 nan 8.380 nan 0.000 0.444 55 I N 0.382 121.033 120.570 0.134 0.000 2.517 55 I HA 0.166 4.335 4.170 -0.000 0.000 0.280 55 I C 0.028 176.290 176.117 0.242 0.000 1.061 55 I CA -0.498 60.936 61.300 0.224 0.000 1.091 55 I CB 1.310 39.406 38.000 0.160 0.000 1.205 55 I HN 0.425 nan 8.210 nan 0.000 0.459 56 E N 4.556 124.940 120.200 0.307 0.000 2.312 56 E HA 0.365 4.715 4.350 -0.000 0.000 0.259 56 E C -0.553 176.265 176.600 0.362 0.000 1.122 56 E CA -0.703 55.833 56.400 0.226 0.000 0.922 56 E CB 1.424 31.216 29.700 0.153 0.000 1.109 56 E HN 0.433 nan 8.360 nan 0.000 0.442 57 N N -0.709 118.099 118.700 0.180 0.000 2.242 57 N HA 0.204 4.944 4.740 -0.000 0.000 0.292 57 N C -0.044 175.341 175.510 -0.208 0.000 1.125 57 N CA -0.082 53.053 53.050 0.141 0.000 0.783 57 N CB 1.867 40.406 38.487 0.087 0.000 1.558 57 N HN 0.464 nan 8.380 nan 0.000 0.472 58 A N 1.768 124.473 122.820 -0.191 0.000 1.948 58 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 58 A C 1.224 178.691 177.584 -0.194 0.000 1.177 58 A CA 1.023 52.814 52.037 -0.410 0.000 0.636 58 A CB -0.588 18.394 19.000 -0.030 0.000 0.815 58 A HN 0.638 nan 8.150 nan 0.000 0.449 59 C N 0.011 119.276 119.300 -0.060 0.000 2.322 59 C HA 0.480 4.939 4.460 -0.000 0.000 0.343 59 C C 1.442 176.481 174.990 0.083 0.000 1.190 59 C CA -0.808 58.208 59.018 -0.003 0.000 1.704 59 C CB -2.301 25.439 27.740 -0.001 0.000 2.293 59 C HN 0.630 nan 8.230 nan 0.000 0.523 60 Y N 3.973 124.181 120.300 -0.153 0.000 2.102 60 Y HA -0.149 4.401 4.550 -0.000 0.000 0.280 60 Y C -0.003 175.866 175.900 -0.052 0.000 1.178 60 Y CA 1.383 59.413 58.100 -0.115 0.000 1.146 60 Y CB -1.039 37.365 38.460 -0.094 0.000 0.968 60 Y HN 0.584 nan 8.280 nan 0.000 0.504 61 P HA -0.173 nan 4.420 nan 0.000 0.223 61 P C 0.752 178.081 177.300 0.048 0.000 1.144 61 P CA 1.418 64.557 63.100 0.064 0.000 0.783 61 P CB -0.089 31.636 31.700 0.041 0.000 0.771 62 L N -2.375 118.877 121.223 0.049 0.000 2.592 62 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 62 L C 1.441 178.344 176.870 0.055 0.000 1.127 62 L CA -0.428 54.439 54.840 0.045 0.000 0.884 62 L CB -0.644 41.440 42.059 0.042 0.000 1.065 62 L HN -0.022 nan 8.230 nan 0.000 0.457 63 G N 0.138 108.968 108.800 0.051 0.000 2.684 63 G HA2 0.313 4.273 3.960 -0.000 0.000 0.255 63 G HA3 0.313 4.273 3.960 -0.000 0.000 0.255 63 G C -0.856 174.079 174.900 0.059 0.000 1.219 63 G CA -0.081 45.056 45.100 0.061 0.000 0.901 63 G HN -0.084 nan 8.290 nan 0.000 0.548 64 V N -1.070 118.885 119.914 0.068 0.000 2.925 64 V HA 0.488 4.608 4.120 -0.000 0.000 0.311 64 V C -0.151 175.983 176.094 0.065 0.000 1.104 64 V CA -0.956 61.382 62.300 0.062 0.000 0.954 64 V CB 1.500 33.359 31.823 0.061 0.000 1.022 64 V HN 0.995 nan 8.190 nan 0.000 0.427 65 C N 4.115 123.451 119.300 0.061 0.000 2.604 65 C HA 0.558 5.018 4.460 -0.000 0.000 0.396 65 C C 2.143 177.169 174.990 0.061 0.000 1.282 65 C CA 0.312 59.370 59.018 0.066 0.000 2.292 65 C CB 0.732 28.510 27.740 0.064 0.000 2.633 65 C HN 1.158 nan 8.230 nan 0.000 0.620 66 A N 1.529 124.386 122.820 0.061 0.000 1.892 66 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 66 A C 1.891 179.499 177.584 0.040 0.000 1.188 66 A CA 2.245 54.311 52.037 0.048 0.000 0.631 66 A CB -0.611 18.415 19.000 0.043 0.000 0.822 66 A HN 0.945 nan 8.150 nan 0.000 0.447 67 E N -0.327 119.899 120.200 0.045 0.000 2.085 67 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 67 E C 2.220 178.842 176.600 0.037 0.000 0.994 67 E CA 1.631 58.055 56.400 0.041 0.000 0.801 67 E CB -0.234 29.494 29.700 0.048 0.000 0.743 67 E HN 0.637 nan 8.360 nan 0.000 0.453 68 R N -0.114 120.416 120.500 0.050 0.000 2.090 68 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 68 R C 2.337 178.654 176.300 0.028 0.000 1.110 68 R CA 1.491 57.623 56.100 0.054 0.000 0.973 68 R CB -0.370 29.973 30.300 0.071 0.000 0.869 68 R HN 0.133 nan 8.270 nan 0.000 0.440 69 T N 1.161 115.732 114.554 0.028 0.000 2.684 69 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 69 T C 1.980 176.676 174.700 -0.007 0.000 1.036 69 T CA 1.605 63.716 62.100 0.018 0.000 1.148 69 T CB -0.261 68.626 68.868 0.031 0.000 0.863 69 T HN 0.385 nan 8.240 nan 0.000 0.436 70 A N 0.982 123.796 122.820 -0.011 0.000 1.877 70 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 70 A C 2.309 179.812 177.584 -0.135 0.000 1.186 70 A CA 1.272 53.289 52.037 -0.034 0.000 0.620 70 A CB -0.770 18.220 19.000 -0.017 0.000 0.822 70 A HN 0.521 nan 8.150 nan 0.000 0.443 71 I N -0.743 119.735 120.570 -0.154 0.000 2.252 71 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 71 I C 2.802 178.793 176.117 -0.210 0.000 1.102 71 I CA 1.536 62.669 61.300 -0.279 0.000 1.385 71 I CB -0.400 37.518 38.000 -0.137 0.000 1.064 71 I HN 0.425 nan 8.210 nan 0.000 0.414 72 Q N 0.487 120.226 119.800 -0.101 0.000 2.124 72 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 72 Q C 2.235 178.162 176.000 -0.121 0.000 0.977 72 Q CA 1.452 57.212 55.803 -0.070 0.000 0.850 72 Q CB -0.101 28.628 28.738 -0.015 0.000 0.901 72 Q HN 0.364 nan 8.270 nan 0.000 0.429 73 K N 0.478 120.793 120.400 -0.143 0.000 2.002 73 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 73 K C 2.060 178.378 176.600 -0.471 0.000 1.048 73 K CA 1.246 57.423 56.287 -0.182 0.000 0.930 73 K CB -0.189 32.271 32.500 -0.067 0.000 0.714 73 K HN 0.176 nan 8.250 nan 0.000 0.438 74 A N 1.828 124.201 122.820 -0.745 0.000 1.865 74 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 74 A C 2.092 179.405 177.584 -0.452 0.000 1.191 74 A CA 1.723 53.050 52.037 -1.184 0.000 0.623 74 A CB -0.657 17.909 19.000 -0.723 0.000 0.826 74 A HN 0.344 nan 8.150 nan 0.000 0.444 75 I N 1.079 121.506 120.570 -0.238 0.000 2.208 75 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 75 I C 2.835 178.885 176.117 -0.111 0.000 1.097 75 I CA 2.063 63.273 61.300 -0.150 0.000 1.363 75 I CB -1.499 36.399 38.000 -0.170 0.000 1.051 75 I HN 0.565 nan 8.210 nan 0.000 0.413 76 S N 0.631 116.262 115.700 -0.115 0.000 2.440 76 S HA -0.179 4.290 4.470 -0.000 0.000 0.238 76 S C 1.455 176.033 174.600 -0.036 0.000 1.010 76 S CA 1.086 59.248 58.200 -0.062 0.000 0.972 76 S CB -0.500 62.671 63.200 -0.049 0.000 0.774 76 S HN 0.591 nan 8.310 nan 0.000 0.501 77 E N 0.396 120.572 120.200 -0.041 0.000 2.476 77 E HA 0.355 4.705 4.350 -0.000 0.000 0.196 77 E C 0.964 177.615 176.600 0.085 0.000 1.029 77 E CA 0.135 56.587 56.400 0.087 0.000 0.896 77 E CB 0.291 30.118 29.700 0.211 0.000 1.012 77 E HN 0.681 nan 8.360 nan 0.000 0.475 78 G N 1.069 109.848 108.800 -0.035 0.000 2.144 78 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 78 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 78 G C -0.480 174.231 174.900 -0.314 0.000 0.988 78 G CA -0.421 44.568 45.100 -0.185 0.000 0.659 78 G HN 0.210 nan 8.290 nan 0.000 0.522 79 Y N 0.231 120.453 120.300 -0.130 0.000 2.331 79 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 79 Y C 1.159 176.888 175.900 -0.286 0.000 0.976 79 Y CA -0.714 57.312 58.100 -0.123 0.000 1.137 79 Y CB 1.762 40.244 38.460 0.036 0.000 1.172 79 Y HN 0.040 nan 8.280 nan 0.000 0.478 80 K N 0.800 120.964 120.400 -0.393 0.000 2.483 80 K HA 0.088 4.407 4.320 -0.000 0.000 0.206 80 K C -0.692 175.197 176.600 -1.186 0.000 1.086 80 K CA -0.089 55.673 56.287 -0.875 0.000 1.052 80 K CB 0.818 33.068 32.500 -0.417 0.000 0.904 80 K HN 0.425 nan 8.250 nan 0.000 0.557 81 D N 0.634 120.526 120.400 -0.846 0.000 2.427 81 D HA 0.182 4.822 4.640 -0.000 0.000 0.226 81 D C -1.236 174.765 176.300 -0.497 0.000 1.076 81 D CA -0.491 53.157 54.000 -0.586 0.000 0.849 81 D CB 0.323 40.977 40.800 -0.244 0.000 1.052 81 D HN -0.185 nan 8.370 nan 0.000 0.515 82 F N 2.606 122.282 119.950 -0.455 0.000 2.482 82 F HA 0.489 5.016 4.527 -0.000 0.000 0.331 82 F C 1.635 177.164 175.800 -0.452 0.000 1.115 82 F CA -1.022 56.606 58.000 -0.619 0.000 0.955 82 F CB 1.745 39.950 39.000 -1.325 0.000 1.136 82 F HN 0.202 nan 8.300 nan 0.000 0.452 83 R N 1.531 122.078 120.500 0.078 0.000 2.123 83 R HA 0.584 4.924 4.340 -0.000 0.000 0.209 83 R C -0.028 176.524 176.300 0.420 0.000 1.078 83 R CA 0.503 56.717 56.100 0.191 0.000 1.028 83 R CB 0.447 30.798 30.300 0.085 0.000 0.939 83 R HN 0.652 nan 8.270 nan 0.000 0.463 84 A N 0.712 123.801 122.820 0.448 0.000 2.612 84 A HA 0.632 4.952 4.320 -0.000 0.000 0.293 84 A C -1.661 176.184 177.584 0.435 0.000 1.075 84 A CA -0.594 51.736 52.037 0.488 0.000 0.680 84 A CB 1.644 20.842 19.000 0.331 0.000 1.279 84 A HN 0.148 nan 8.150 nan 0.000 0.411 85 I N 0.550 121.332 120.570 0.353 0.000 2.607 85 I HA 0.713 4.883 4.170 -0.000 0.000 0.290 85 I C -0.261 175.950 176.117 0.157 0.000 1.129 85 I CA -0.610 60.816 61.300 0.210 0.000 1.042 85 I CB 1.824 39.948 38.000 0.206 0.000 1.242 85 I HN 1.051 nan 8.210 nan 0.000 0.421 86 A N 7.989 130.853 122.820 0.075 0.000 2.337 86 A HA 0.858 5.178 4.320 -0.000 0.000 0.329 86 A C -1.019 176.594 177.584 0.049 0.000 1.146 86 A CA -0.537 51.535 52.037 0.058 0.000 0.800 86 A CB 0.942 19.905 19.000 -0.062 0.000 1.220 86 A HN 0.631 nan 8.150 nan 0.000 0.472 87 I N 1.069 121.681 120.570 0.072 0.000 2.509 87 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 87 I C -0.080 176.078 176.117 0.067 0.000 1.020 87 I CA -0.280 61.058 61.300 0.063 0.000 1.088 87 I CB 2.376 40.420 38.000 0.073 0.000 1.267 87 I HN 0.500 nan 8.210 nan 0.000 0.430 88 S N 2.914 118.635 115.700 0.035 0.000 2.526 88 S HA 0.788 5.258 4.470 -0.000 0.000 0.293 88 S C -0.555 174.024 174.600 -0.035 0.000 1.092 88 S CA -0.659 57.550 58.200 0.016 0.000 0.980 88 S CB 2.104 65.304 63.200 -0.001 0.000 1.048 88 S HN 0.816 nan 8.310 nan 0.000 0.483 89 S N 0.743 116.402 115.700 -0.068 0.000 2.776 89 S HA 0.547 5.017 4.470 -0.000 0.000 0.292 89 S C -0.974 173.505 174.600 -0.201 0.000 1.187 89 S CA -0.653 57.421 58.200 -0.210 0.000 0.834 89 S CB 1.066 64.109 63.200 -0.263 0.000 1.199 89 S HN 0.399 nan 8.310 nan 0.000 0.514 90 D N 0.487 120.697 120.400 -0.316 0.000 2.339 90 D HA 0.284 4.923 4.640 -0.000 0.000 0.217 90 D C 0.054 176.283 176.300 -0.119 0.000 1.050 90 D CA 0.121 54.004 54.000 -0.196 0.000 0.856 90 D CB -0.149 40.529 40.800 -0.203 0.000 0.922 90 D HN 0.412 nan 8.370 nan 0.000 0.518 91 L N 1.856 123.022 121.223 -0.094 0.000 2.530 91 L HA 0.003 4.343 4.340 -0.000 0.000 0.273 91 L C 1.660 178.512 176.870 -0.030 0.000 1.141 91 L CA -0.060 54.785 54.840 0.008 0.000 0.905 91 L CB 0.889 43.012 42.059 0.107 0.000 1.202 91 L HN -0.158 nan 8.230 nan 0.000 0.473 92 Q N 1.804 121.583 119.800 -0.035 0.000 2.187 92 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 92 Q C 1.058 176.999 176.000 -0.099 0.000 0.957 92 Q CA 1.160 56.928 55.803 -0.060 0.000 0.857 92 Q CB 0.391 29.103 28.738 -0.044 0.000 0.929 92 Q HN 0.644 nan 8.270 nan 0.000 0.453 93 E N 0.386 120.536 120.200 -0.084 0.000 2.472 93 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 93 E C -0.061 176.443 176.600 -0.160 0.000 1.033 93 E CA 0.319 56.652 56.400 -0.111 0.000 0.886 93 E CB 0.704 30.369 29.700 -0.058 0.000 0.944 93 E HN 0.239 nan 8.360 nan 0.000 0.492 94 E N 0.437 120.551 120.200 -0.143 0.000 2.266 94 E HA 0.311 4.661 4.350 -0.000 0.000 0.268 94 E C -0.551 175.962 176.600 -0.145 0.000 0.879 94 E CA -0.789 55.536 56.400 -0.124 0.000 0.762 94 E CB 1.323 31.034 29.700 0.017 0.000 1.199 94 E HN -0.093 nan 8.360 nan 0.000 0.422 95 F N 1.439 121.422 119.950 0.055 0.000 2.538 95 F HA 0.084 4.610 4.527 -0.000 0.000 0.371 95 F C 1.207 177.053 175.800 0.077 0.000 1.087 95 F CA -0.547 57.494 58.000 0.068 0.000 1.250 95 F CB 0.280 39.319 39.000 0.065 0.000 1.110 95 F HN 0.333 nan 8.300 nan 0.000 0.570 96 I N 3.403 124.128 120.570 0.259 0.000 2.396 96 I HA 0.146 4.315 4.170 -0.000 0.000 0.289 96 I C 0.060 176.280 176.117 0.171 0.000 1.056 96 I CA 0.614 62.032 61.300 0.196 0.000 1.365 96 I CB 0.356 38.451 38.000 0.157 0.000 1.407 96 I HN 0.441 nan 8.210 nan 0.000 0.509 97 S N 8.663 124.449 115.700 0.142 0.000 2.509 97 S HA 0.694 5.164 4.470 -0.000 0.000 0.297 97 S C -2.563 172.080 174.600 0.071 0.000 1.118 97 S CA -1.444 56.812 58.200 0.094 0.000 1.074 97 S CB 0.998 64.246 63.200 0.080 0.000 1.038 97 S HN 0.559 nan 8.310 nan 0.000 0.498 98 P HA 0.211 nan 4.420 nan 0.000 0.276 98 P C 0.419 177.735 177.300 0.027 0.000 1.230 98 P CA -0.498 62.622 63.100 0.032 0.000 0.776 98 P CB -0.186 31.514 31.700 0.001 0.000 0.888 99 C N 1.217 120.536 119.300 0.033 0.000 2.758 99 C HA 0.385 4.844 4.460 -0.000 0.000 0.371 99 C C 2.321 177.322 174.990 0.018 0.000 1.342 99 C CA 0.460 59.491 59.018 0.022 0.000 2.257 99 C CB -0.807 26.947 27.740 0.023 0.000 2.621 99 C HN 0.751 nan 8.230 nan 0.000 0.730 100 G N 0.639 109.447 108.800 0.013 0.000 2.432 100 G HA2 0.079 4.038 3.960 -0.000 0.000 0.219 100 G HA3 0.079 4.038 3.960 -0.000 0.000 0.219 100 G C 1.662 176.575 174.900 0.021 0.000 1.135 100 G CA 1.109 46.217 45.100 0.012 0.000 0.767 100 G HN 1.375 nan 8.290 nan 0.000 0.550 101 A N 0.132 122.967 122.820 0.024 0.000 1.877 101 A HA -0.082 4.237 4.320 -0.000 0.000 0.216 101 A C 2.584 180.200 177.584 0.055 0.000 1.186 101 A CA 1.753 53.812 52.037 0.036 0.000 0.620 101 A CB -1.046 17.974 19.000 0.034 0.000 0.822 101 A HN 0.407 nan 8.150 nan 0.000 0.443 102 C N -0.915 118.415 119.300 0.051 0.000 2.413 102 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 102 C C 2.875 177.901 174.990 0.059 0.000 1.248 102 C CA 1.154 60.209 59.018 0.062 0.000 1.742 102 C CB -1.380 26.389 27.740 0.049 0.000 2.017 102 C HN 0.603 nan 8.230 nan 0.000 0.481 103 R N 0.230 120.747 120.500 0.029 0.000 2.091 103 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 103 R C 2.249 178.577 176.300 0.048 0.000 1.136 103 R CA 1.676 57.780 56.100 0.008 0.000 0.959 103 R CB -0.425 29.871 30.300 -0.007 0.000 0.856 103 R HN 0.477 nan 8.270 nan 0.000 0.437 104 Q N 0.601 120.440 119.800 0.064 0.000 2.119 104 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 104 Q C 1.944 178.015 176.000 0.118 0.000 0.972 104 Q CA 1.393 57.248 55.803 0.087 0.000 0.847 104 Q CB 0.028 28.811 28.738 0.075 0.000 0.903 104 Q HN 0.132 nan 8.270 nan 0.000 0.433 105 V N 0.088 120.091 119.914 0.149 0.000 2.358 105 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 105 V C 2.213 178.538 176.094 0.385 0.000 1.047 105 V CA 1.877 64.319 62.300 0.236 0.000 1.035 105 V CB -0.526 31.438 31.823 0.235 0.000 0.658 105 V HN 0.430 nan 8.190 nan 0.000 0.452 106 M N -0.582 119.228 119.600 0.351 0.000 2.082 106 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 106 M C 2.445 179.085 176.300 0.567 0.000 1.069 106 M CA 1.873 57.495 55.300 0.537 0.000 1.102 106 M CB -0.586 32.067 32.600 0.087 0.000 1.336 106 M HN 0.143 nan 8.290 nan 0.000 0.404 107 R N 0.657 121.315 120.500 0.263 0.000 2.152 107 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 107 R C 1.696 178.054 176.300 0.098 0.000 1.117 107 R CA 1.563 57.776 56.100 0.188 0.000 0.981 107 R CB -0.310 30.046 30.300 0.093 0.000 0.870 107 R HN 0.339 nan 8.270 nan 0.000 0.451 108 E N -0.337 119.837 120.200 -0.043 0.000 2.209 108 E HA -0.163 4.186 4.350 -0.000 0.000 0.196 108 E C 0.327 176.505 176.600 -0.704 0.000 0.993 108 E CA 1.299 57.420 56.400 -0.464 0.000 0.819 108 E CB -0.114 29.138 29.700 -0.748 0.000 0.745 108 E HN 0.348 nan 8.360 nan 0.000 0.477 109 F N -0.706 119.383 119.950 0.231 0.000 2.708 109 F HA 0.522 5.048 4.527 -0.000 0.000 0.300 109 F C 0.619 176.493 175.800 0.123 0.000 1.118 109 F CA 0.251 58.313 58.000 0.103 0.000 1.307 109 F CB 1.123 40.154 39.000 0.051 0.000 0.986 109 F HN 0.101 nan 8.300 nan 0.000 0.522 110 G N 0.214 109.212 108.800 0.330 0.000 2.406 110 G HA2 0.104 4.064 3.960 -0.000 0.000 0.680 110 G HA3 0.104 4.064 3.960 -0.000 0.000 0.680 110 G C 0.305 175.493 174.900 0.480 0.000 1.338 110 G CA -0.280 45.022 45.100 0.336 0.000 0.941 110 G HN 0.177 nan 8.290 nan 0.000 0.633 111 T N -3.126 111.609 114.554 0.302 0.000 2.990 111 T HA 0.253 4.603 4.350 -0.000 0.000 0.250 111 T C 1.009 175.802 174.700 0.156 0.000 1.041 111 T CA 1.348 63.553 62.100 0.175 0.000 1.010 111 T CB 0.452 69.372 68.868 0.087 0.000 1.003 111 T HN 0.350 nan 8.240 nan 0.000 0.499 112 D N 1.096 121.651 120.400 0.259 0.000 2.349 112 D HA 0.074 4.714 4.640 -0.000 0.000 0.215 112 D C 0.570 177.021 176.300 0.250 0.000 1.016 112 D CA 0.044 54.161 54.000 0.194 0.000 0.870 112 D CB 0.169 41.063 40.800 0.158 0.000 0.917 112 D HN 0.639 nan 8.370 nan 0.000 0.524 113 W N 1.408 122.752 121.300 0.073 0.000 2.253 113 W HA 0.660 5.320 4.660 -0.001 0.000 0.348 113 W C -0.363 176.195 176.519 0.065 0.000 1.229 113 W CA -1.573 55.825 57.345 0.088 0.000 1.335 113 W CB 0.051 29.594 29.460 0.138 0.000 1.165 113 W HN -0.284 nan 8.180 nan 0.000 0.631 114 A N 1.643 124.587 122.820 0.206 0.000 2.301 114 A HA 0.610 4.929 4.320 -0.000 0.000 0.312 114 A C -1.005 176.540 177.584 -0.065 0.000 1.182 114 A CA -0.756 51.280 52.037 -0.001 0.000 0.826 114 A CB 1.022 20.053 19.000 0.051 0.000 1.134 114 A HN 0.490 nan 8.150 nan 0.000 0.501 115 V N 3.114 122.899 119.914 -0.214 0.000 2.378 115 V HA 0.245 4.365 4.120 -0.000 0.000 0.288 115 V C -1.239 174.746 176.094 -0.181 0.000 1.016 115 V CA -0.274 61.932 62.300 -0.157 0.000 0.840 115 V CB 0.579 32.277 31.823 -0.209 0.000 0.994 115 V HN 0.764 nan 8.190 nan 0.000 0.431 116 Y N 5.019 125.275 120.300 -0.074 0.000 2.454 116 Y HA 0.525 5.075 4.550 -0.000 0.000 0.345 116 Y C 0.503 176.401 175.900 -0.003 0.000 0.970 116 Y CA -0.401 57.653 58.100 -0.076 0.000 1.204 116 Y CB 1.189 39.515 38.460 -0.223 0.000 1.122 116 Y HN 0.520 nan 8.280 nan 0.000 0.514 117 M N 4.420 124.102 119.600 0.137 0.000 2.063 117 M HA 0.277 4.757 4.480 -0.000 0.000 0.348 117 M C 0.022 176.514 176.300 0.321 0.000 1.180 117 M CA -0.447 54.954 55.300 0.169 0.000 1.059 117 M CB 0.814 33.471 32.600 0.095 0.000 1.544 117 M HN 0.623 nan 8.290 nan 0.000 0.447 118 T N 0.574 115.331 114.554 0.337 0.000 2.952 118 T HA 0.620 4.970 4.350 -0.000 0.000 0.286 118 T C -0.222 174.692 174.700 0.357 0.000 1.024 118 T CA -1.003 61.346 62.100 0.415 0.000 1.029 118 T CB 1.933 70.960 68.868 0.265 0.000 1.094 118 T HN 0.560 nan 8.240 nan 0.000 0.515 119 K N 1.103 121.674 120.400 0.284 0.000 2.185 119 K HA 0.426 4.745 4.320 -0.000 0.000 0.240 119 K C -1.927 174.710 176.600 0.063 0.000 0.983 119 K CA -2.551 53.774 56.287 0.062 0.000 0.873 119 K CB 1.429 33.864 32.500 -0.108 0.000 1.118 119 K HN 0.257 nan 8.250 nan 0.000 0.441 120 P HA -0.197 nan 4.420 nan 0.000 0.221 120 P C 0.265 177.577 177.300 0.020 0.000 1.145 120 P CA 1.293 64.395 63.100 0.004 0.000 0.795 120 P CB 0.109 31.796 31.700 -0.023 0.000 0.775 121 D N -1.972 118.443 120.400 0.024 0.000 2.355 121 D HA 0.041 4.680 4.640 -0.000 0.000 0.218 121 D C 1.481 177.825 176.300 0.072 0.000 1.004 121 D CA 0.903 54.923 54.000 0.034 0.000 0.880 121 D CB -0.784 40.026 40.800 0.016 0.000 0.911 121 D HN 0.235 nan 8.370 nan 0.000 0.528 122 G N 0.080 108.950 108.800 0.117 0.000 2.195 122 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.224 122 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.224 122 G C 0.508 175.586 174.900 0.297 0.000 0.990 122 G CA 0.332 45.540 45.100 0.180 0.000 0.639 122 G HN 0.765 nan 8.290 nan 0.000 0.514 123 T N -0.311 114.385 114.554 0.236 0.000 2.898 123 T HA 0.654 5.004 4.350 -0.000 0.000 0.301 123 T C -0.004 174.980 174.700 0.474 0.000 1.049 123 T CA 0.502 62.743 62.100 0.235 0.000 1.095 123 T CB 1.406 70.390 68.868 0.194 0.000 0.976 123 T HN 1.629 nan 8.240 nan 0.000 0.539 124 F N -1.410 118.715 119.950 0.292 0.000 2.713 124 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 124 F C -1.829 173.788 175.800 -0.304 0.000 1.141 124 F CA -1.669 56.404 58.000 0.120 0.000 0.939 124 F CB 0.964 40.074 39.000 0.184 0.000 1.325 124 F HN 0.478 nan 8.300 nan 0.000 0.453 125 V N 2.496 122.213 119.914 -0.328 0.000 2.495 125 V HA 0.662 4.782 4.120 -0.000 0.000 0.298 125 V C -0.987 175.051 176.094 -0.092 0.000 1.031 125 V CA -0.926 61.145 62.300 -0.381 0.000 0.871 125 V CB 1.648 33.066 31.823 -0.675 0.000 0.988 125 V HN 0.837 nan 8.190 nan 0.000 0.432 126 V N 6.873 126.723 119.914 -0.107 0.000 2.459 126 V HA 0.747 4.867 4.120 -0.000 0.000 0.295 126 V C -0.510 175.445 176.094 -0.231 0.000 1.029 126 V CA -0.352 61.767 62.300 -0.301 0.000 0.874 126 V CB 1.484 32.954 31.823 -0.589 0.000 0.985 126 V HN 0.889 nan 8.190 nan 0.000 0.438 127 R N 3.156 123.517 120.500 -0.232 0.000 2.771 127 R HA 0.513 4.852 4.340 -0.000 0.000 0.274 127 R C -0.344 175.850 176.300 -0.177 0.000 0.987 127 R CA -0.431 55.569 56.100 -0.167 0.000 0.908 127 R CB 2.034 32.255 30.300 -0.132 0.000 1.213 127 R HN 0.881 nan 8.270 nan 0.000 0.468 128 T N -2.377 112.097 114.554 -0.133 0.000 2.828 128 T HA 0.131 4.481 4.350 -0.000 0.000 0.290 128 T C 1.604 176.194 174.700 -0.182 0.000 1.019 128 T CA -0.721 61.296 62.100 -0.138 0.000 1.031 128 T CB 0.781 69.610 68.868 -0.066 0.000 1.001 128 T HN 0.171 nan 8.240 nan 0.000 0.531 129 V N 1.467 121.217 119.914 -0.274 0.000 2.324 129 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 129 V C 3.017 179.039 176.094 -0.119 0.000 1.060 129 V CA 2.355 64.492 62.300 -0.272 0.000 1.042 129 V CB -1.168 30.415 31.823 -0.401 0.000 0.650 129 V HN 0.980 nan 8.190 nan 0.000 0.450 130 Q N 0.582 120.341 119.800 -0.068 0.000 2.077 130 Q HA -0.255 4.084 4.340 -0.000 0.000 0.206 130 Q C 2.075 178.054 176.000 -0.035 0.000 0.989 130 Q CA 2.296 58.082 55.803 -0.028 0.000 0.853 130 Q CB -0.384 28.351 28.738 -0.006 0.000 0.907 130 Q HN 0.723 nan 8.270 nan 0.000 0.418 131 E N -0.662 119.508 120.200 -0.050 0.000 2.153 131 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 131 E C 1.781 178.352 176.600 -0.049 0.000 0.988 131 E CA 1.098 57.470 56.400 -0.047 0.000 0.811 131 E CB -0.050 29.615 29.700 -0.057 0.000 0.746 131 E HN 0.374 nan 8.360 nan 0.000 0.466 132 L N -0.068 121.116 121.223 -0.065 0.000 2.418 132 L HA 0.045 4.385 4.340 -0.000 0.000 0.218 132 L C 0.663 177.512 176.870 -0.036 0.000 1.125 132 L CA 0.113 54.919 54.840 -0.057 0.000 0.835 132 L CB 0.463 42.474 42.059 -0.081 0.000 0.953 132 L HN 0.075 nan 8.230 nan 0.000 0.454 133 L N 1.066 122.271 121.223 -0.030 0.000 2.511 133 L HA 0.419 4.759 4.340 -0.000 0.000 0.252 133 L C -2.516 174.355 176.870 0.003 0.000 1.542 133 L CA -1.502 53.334 54.840 -0.007 0.000 0.822 133 L CB 0.766 42.825 42.059 -0.000 0.000 1.050 133 L HN -0.227 nan 8.230 nan 0.000 0.516 134 P HA 0.244 nan 4.420 nan 0.000 0.274 134 P C 0.235 177.545 177.300 0.016 0.000 1.237 134 P CA 0.282 63.385 63.100 0.005 0.000 0.793 134 P CB 1.031 32.732 31.700 0.000 0.000 0.977 135 A N 0.670 123.499 122.820 0.015 0.000 2.640 135 A HA -0.123 4.196 4.320 -0.000 0.000 0.300 135 A C 0.680 178.287 177.584 0.039 0.000 1.499 135 A CA 0.866 52.916 52.037 0.021 0.000 0.759 135 A CB -2.690 16.323 19.000 0.021 0.000 1.048 135 A HN 0.715 nan 8.150 nan 0.000 0.450 136 S N -0.630 115.093 115.700 0.038 0.000 2.580 136 S HA 0.627 5.097 4.470 -0.000 0.000 0.274 136 S C 0.033 174.689 174.600 0.094 0.000 1.329 136 S CA -0.331 57.911 58.200 0.071 0.000 1.036 136 S CB 0.954 64.189 63.200 0.058 0.000 0.919 136 S HN 1.303 nan 8.310 nan 0.000 0.515 137 F N 2.028 121.975 119.950 -0.005 0.000 2.506 137 F HA 0.533 5.060 4.527 -0.000 0.000 0.351 137 F C 0.829 176.622 175.800 -0.012 0.000 1.136 137 F CA 1.386 59.381 58.000 -0.007 0.000 1.298 137 F CB 0.117 39.114 39.000 -0.006 0.000 1.145 137 F HN 1.021 nan 8.300 nan 0.000 0.593 138 G N 4.254 112.703 108.800 -0.586 0.000 2.488 138 G HA2 0.301 4.260 3.960 -0.000 0.000 0.301 138 G HA3 0.301 4.260 3.960 -0.000 0.000 0.301 138 G C -2.688 171.960 174.900 -0.420 0.000 1.339 138 G CA -0.798 44.114 45.100 -0.313 0.000 0.803 138 G HN 0.287 nan 8.290 nan 0.000 0.482 139 P HA -0.085 nan 4.420 nan 0.000 0.217 139 P C 1.475 178.658 177.300 -0.195 0.000 1.148 139 P CA 1.119 64.110 63.100 -0.182 0.000 0.834 139 P CB 0.338 31.959 31.700 -0.132 0.000 0.783 140 E N -0.507 119.570 120.200 -0.204 0.000 2.268 140 E HA -0.157 4.192 4.350 -0.000 0.000 0.195 140 E C 1.363 177.844 176.600 -0.199 0.000 0.995 140 E CA 1.013 57.313 56.400 -0.166 0.000 0.836 140 E CB -0.724 28.898 29.700 -0.129 0.000 0.763 140 E HN 0.402 nan 8.360 nan 0.000 0.491 141 D N 0.081 120.275 120.400 -0.343 0.000 2.218 141 D HA -0.087 4.552 4.640 -0.000 0.000 0.204 141 D C 1.354 177.544 176.300 -0.182 0.000 0.976 141 D CA 0.674 54.467 54.000 -0.345 0.000 0.853 141 D CB 0.129 40.465 40.800 -0.774 0.000 0.939 141 D HN 0.137 nan 8.370 nan 0.000 0.481 142 L N 0.134 121.261 121.223 -0.160 0.000 2.728 142 L HA 0.160 4.500 4.340 -0.000 0.000 0.238 142 L C 0.869 177.708 176.870 -0.051 0.000 1.143 142 L CA -0.256 54.544 54.840 -0.066 0.000 0.937 142 L CB 0.104 42.143 42.059 -0.033 0.000 1.225 142 L HN -0.014 nan 8.230 nan 0.000 0.507 143 Q N 0.000 119.760 119.800 -0.067 0.000 2.315 143 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 143 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 143 Q CB 0.000 28.705 28.738 -0.056 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481