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 2rmb_1_I DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 2.446 122.378 119.914 0.031 0.000 2.715 2 V HA 0.198 nan 4.120 nan 0.000 0.310 2 V C -1.487 174.634 176.094 0.046 0.000 1.054 2 V CA -0.368 61.954 62.300 0.036 0.000 0.928 2 V CB 1.606 33.448 31.823 0.030 0.000 1.007 2 V HN 0.098 8.306 8.190 0.030 0.000 0.437 3 N N 3.867 122.601 118.700 0.057 0.000 2.470 3 N HA 0.307 nan 4.740 nan 0.000 0.268 3 N C -1.534 174.003 175.510 0.046 0.000 1.136 3 N CA -1.829 51.260 53.050 0.063 0.000 0.961 3 N CB 0.551 39.092 38.487 0.091 0.000 1.067 3 N HN 0.037 8.452 8.380 0.058 0.000 0.468 4 P HA 0.046 nan 4.420 nan 0.000 0.274 4 P C -1.490 175.836 177.300 0.043 0.000 1.231 4 P CA -0.237 62.890 63.100 0.046 0.000 0.790 4 P CB 1.107 32.839 31.700 0.052 0.000 0.951 5 T N 0.568 115.161 114.554 0.064 0.000 2.807 5 T HA 0.560 nan 4.350 nan 0.000 0.279 5 T C -1.365 173.416 174.700 0.135 0.000 0.993 5 T CA -0.407 61.742 62.100 0.082 0.000 0.970 5 T CB 2.177 71.086 68.868 0.068 0.000 0.950 5 T HN -0.058 8.110 8.240 0.067 0.112 0.441 6 V N -0.118 119.906 119.914 0.182 0.000 2.960 6 V HA 1.200 nan 4.120 nan 0.000 0.315 6 V C -2.184 174.067 176.094 0.262 0.000 1.087 6 V CA -3.586 58.825 62.300 0.185 0.000 0.982 6 V CB 2.991 34.901 31.823 0.145 0.000 1.039 6 V HN 0.267 8.577 8.190 0.200 0.000 0.437 7 F N -2.749 117.315 119.950 0.189 0.000 2.593 7 F HA 1.016 nan 4.527 nan 0.000 0.320 7 F C -2.303 173.746 175.800 0.414 0.000 1.060 7 F CA -3.449 54.645 58.000 0.158 0.000 0.940 7 F CB 3.389 42.442 39.000 0.088 0.000 1.268 7 F HN 0.438 8.557 8.300 -0.303 0.000 0.475 8 F N -1.327 118.796 119.950 0.287 0.000 2.547 8 F HA 0.437 nan 4.527 nan 0.000 0.316 8 F C -1.536 174.443 175.800 0.299 0.000 1.121 8 F CA -2.926 55.227 58.000 0.255 0.000 0.911 8 F CB 3.149 42.367 39.000 0.363 0.000 1.179 8 F HN 0.509 9.082 8.300 0.455 0.000 0.443 9 D N 4.302 124.957 120.400 0.425 0.000 2.373 9 D HA 0.510 nan 4.640 nan 0.000 0.227 9 D C -1.129 175.291 176.300 0.199 0.000 1.091 9 D CA 0.096 54.264 54.000 0.281 0.000 0.840 9 D CB 1.683 42.628 40.800 0.242 0.000 1.060 9 D HN 0.619 9.109 8.370 0.375 0.105 0.502 10 I N 3.109 123.782 120.570 0.173 0.000 2.472 10 I HA 0.517 nan 4.170 nan 0.000 0.290 10 I C -1.496 174.667 176.117 0.075 0.000 1.016 10 I CA -1.869 59.510 61.300 0.133 0.000 1.348 10 I CB 0.421 38.489 38.000 0.114 0.000 1.417 10 I HN 0.704 9.013 8.210 0.165 0.000 0.521 11 A N 5.827 128.677 122.820 0.051 0.000 2.374 11 A HA 0.616 nan 4.320 nan 0.000 0.305 11 A C -2.104 175.455 177.584 -0.040 0.000 1.053 11 A CA -1.435 50.608 52.037 0.010 0.000 0.726 11 A CB 3.084 22.094 19.000 0.017 0.000 1.229 11 A HN 0.602 8.793 8.150 0.069 0.000 0.431 12 V N 3.822 123.678 119.914 -0.097 0.000 2.350 12 V HA 0.294 nan 4.120 nan 0.000 0.276 12 V C -0.130 175.871 176.094 -0.155 0.000 1.028 12 V CA -0.656 61.510 62.300 -0.223 0.000 0.860 12 V CB -0.716 30.889 31.823 -0.363 0.000 0.990 12 V HN 0.148 8.297 8.190 -0.069 0.000 0.453 13 D N 6.393 126.709 120.400 -0.139 0.000 4.597 13 D HA -0.447 nan 4.640 nan 0.000 0.241 13 D C 1.303 177.575 176.300 -0.047 0.000 0.587 13 D CA 3.363 57.315 54.000 -0.081 0.000 1.574 13 D CB -0.730 40.025 40.800 -0.075 0.000 0.966 13 D HN 0.410 8.584 8.370 -0.165 0.098 0.383 14 G N -1.666 107.111 108.800 -0.039 0.000 2.663 14 G HA2 0.026 nan 3.960 nan 0.000 0.200 14 G HA3 0.026 nan 3.960 nan 0.000 0.200 14 G C -0.391 174.501 174.900 -0.013 0.000 1.114 14 G CA 0.274 45.362 45.100 -0.020 0.000 0.861 14 G HN -0.278 7.968 8.290 -0.048 0.015 0.702 15 E N 2.260 122.448 120.200 -0.020 0.000 2.313 15 E HA 0.373 nan 4.350 nan 0.000 0.276 15 E C -1.845 174.754 176.600 -0.003 0.000 1.031 15 E CA -3.164 53.231 56.400 -0.008 0.000 0.857 15 E CB 0.196 29.891 29.700 -0.008 0.000 1.040 15 E HN -0.442 7.898 8.360 -0.034 0.000 0.408 16 P HA -0.040 nan 4.420 nan 0.000 0.263 16 P C -1.227 176.087 177.300 0.024 0.000 1.247 16 P CA 0.253 63.366 63.100 0.022 0.000 0.876 16 P CB 0.009 31.723 31.700 0.025 0.000 0.928 17 L N 5.600 126.839 121.223 0.028 0.000 1.973 17 L HA -0.012 nan 4.340 nan 0.000 0.208 17 L C -0.101 176.794 176.870 0.041 0.000 1.073 17 L CA 1.205 56.067 54.840 0.037 0.000 0.746 17 L CB 0.712 42.795 42.059 0.041 0.000 0.891 17 L HN 0.237 8.483 8.230 0.027 0.000 0.433 18 G N -5.933 102.898 108.800 0.051 0.000 2.320 18 G HA2 -0.069 nan 3.960 nan 0.000 0.296 18 G HA3 -0.069 nan 3.960 nan 0.000 0.296 18 G C -3.320 171.622 174.900 0.071 0.000 1.306 18 G CA -0.480 44.647 45.100 0.045 0.000 0.836 18 G HN -0.955 7.373 8.290 0.064 0.000 0.517 19 R N -0.760 119.771 120.500 0.051 0.000 2.460 19 R HA 0.814 nan 4.340 nan 0.000 0.303 19 R C -1.018 175.292 176.300 0.017 0.000 0.968 19 R CA -0.918 55.229 56.100 0.079 0.000 0.889 19 R CB 1.896 32.219 30.300 0.039 0.000 1.123 19 R HN 0.104 8.387 8.270 0.022 0.000 0.455 20 V N 7.514 127.430 119.914 0.004 0.000 2.384 20 V HA 0.417 nan 4.120 nan 0.000 0.287 20 V C -1.396 174.455 176.094 -0.406 0.000 1.020 20 V CA -1.234 60.923 62.300 -0.238 0.000 0.850 20 V CB 1.022 32.661 31.823 -0.306 0.000 0.987 20 V HN 0.745 9.012 8.190 0.128 0.000 0.436 21 S N 5.332 120.798 115.700 -0.389 0.000 2.651 21 S HA 0.944 nan 4.470 nan 0.000 0.291 21 S C -0.837 173.447 174.600 -0.526 0.000 1.141 21 S CA -1.982 56.040 58.200 -0.297 0.000 1.027 21 S CB 2.049 65.201 63.200 -0.080 0.000 1.043 21 S HN 0.560 8.562 8.310 -0.319 0.117 0.530 22 F N -0.847 119.043 119.950 -0.100 0.000 2.576 22 F HA 0.582 nan 4.527 nan 0.000 0.313 22 F C -1.527 174.154 175.800 -0.197 0.000 1.078 22 F CA -1.020 56.856 58.000 -0.207 0.000 0.921 22 F CB 4.381 43.192 39.000 -0.315 0.000 1.232 22 F HN 0.790 9.127 8.300 0.062 0.000 0.459 23 E N 1.573 121.718 120.200 -0.093 0.000 2.166 23 E HA 0.704 nan 4.350 nan 0.000 0.275 23 E C -1.479 174.854 176.600 -0.445 0.000 0.941 23 E CA -1.835 54.450 56.400 -0.192 0.000 0.784 23 E CB 2.996 32.589 29.700 -0.179 0.000 1.115 23 E HN 0.799 9.077 8.360 -0.137 0.000 0.399 24 L N 5.184 126.228 121.223 -0.299 0.000 2.296 24 L HA 0.440 nan 4.340 nan 0.000 0.286 24 L C -0.097 176.667 176.870 -0.177 0.000 1.023 24 L CA -1.484 53.172 54.840 -0.307 0.000 0.812 24 L CB 1.655 43.681 42.059 -0.054 0.000 1.223 24 L HN 0.596 8.740 8.230 -0.142 0.000 0.421 25 F N 4.159 124.111 119.950 0.004 0.000 2.659 25 F HA 0.086 nan 4.527 nan 0.000 0.360 25 F C -0.122 175.697 175.800 0.031 0.000 1.218 25 F CA -2.327 55.677 58.000 0.007 0.000 1.317 25 F CB -2.773 36.218 39.000 -0.016 0.000 1.697 25 F HN 1.055 9.082 8.300 -0.273 0.109 0.637 26 A N 3.679 126.609 122.820 0.184 0.000 2.121 26 A HA -0.249 nan 4.320 nan 0.000 0.218 26 A C 0.612 178.257 177.584 0.101 0.000 1.154 26 A CA 2.494 54.604 52.037 0.122 0.000 0.679 26 A CB -0.730 18.323 19.000 0.087 0.000 0.795 26 A HN 0.155 8.486 8.150 0.163 -0.084 0.458 27 D N -3.510 116.956 120.400 0.112 0.000 2.347 27 D HA -0.154 nan 4.640 nan 0.000 0.215 27 D C 0.817 177.143 176.300 0.045 0.000 0.976 27 D CA 1.431 55.471 54.000 0.065 0.000 0.884 27 D CB 0.100 40.933 40.800 0.055 0.000 0.915 27 D HN -0.374 8.216 8.370 0.154 -0.128 0.526 28 K N -2.331 118.110 120.400 0.069 0.000 2.325 28 K HA 0.222 nan 4.320 nan 0.000 0.203 28 K C 0.892 177.520 176.600 0.047 0.000 1.128 28 K CA 0.439 56.747 56.287 0.035 0.000 0.931 28 K CB 3.000 35.501 32.500 0.002 0.000 1.125 28 K HN -0.359 7.793 8.250 0.126 0.173 0.487 29 V N -3.918 116.051 119.914 0.092 0.000 2.320 29 V HA 0.606 nan 4.120 nan 0.000 0.257 29 V C -1.984 174.161 176.094 0.084 0.000 0.996 29 V CA -3.571 58.775 62.300 0.078 0.000 0.928 29 V CB -1.246 30.642 31.823 0.108 0.000 1.169 29 V HN 0.080 8.355 8.190 0.141 0.000 0.475 30 P HA -0.182 nan 4.420 nan 0.000 0.217 30 P C 1.295 178.625 177.300 0.050 0.000 1.150 30 P CA 2.905 66.038 63.100 0.054 0.000 0.832 30 P CB 0.233 31.953 31.700 0.033 0.000 0.787 31 K N -1.983 118.432 120.400 0.024 0.000 2.025 31 K HA -0.251 nan 4.320 nan 0.000 0.207 31 K C 2.235 178.888 176.600 0.088 0.000 1.049 31 K CA 3.710 59.993 56.287 -0.005 0.000 0.933 31 K CB 0.045 32.452 32.500 -0.154 0.000 0.714 31 K HN -0.256 8.443 8.250 0.014 -0.440 0.438 32 T N 1.217 115.852 114.554 0.136 0.000 2.777 32 T HA -0.217 nan 4.350 nan 0.000 0.266 32 T C 1.881 176.571 174.700 -0.016 0.000 1.040 32 T CA 4.445 66.627 62.100 0.136 0.000 1.141 32 T CB -0.520 68.382 68.868 0.056 0.000 0.868 32 T HN -0.196 8.442 8.240 0.111 -0.331 0.444 33 A N 1.026 123.888 122.820 0.071 0.000 1.902 33 A HA -0.270 nan 4.320 nan 0.000 0.217 33 A C 1.598 179.250 177.584 0.114 0.000 1.181 33 A CA 3.307 55.422 52.037 0.130 0.000 0.623 33 A CB -0.828 18.253 19.000 0.133 0.000 0.818 33 A HN 0.153 8.361 8.150 0.097 0.000 0.443 34 E N -1.312 118.937 120.200 0.082 0.000 2.110 34 E HA -0.353 nan 4.350 nan 0.000 0.193 34 E C 2.069 178.661 176.600 -0.014 0.000 0.988 34 E CA 2.355 58.784 56.400 0.048 0.000 0.804 34 E CB -0.276 29.465 29.700 0.068 0.000 0.745 34 E HN -0.141 8.269 8.360 0.085 0.000 0.458 35 N N -0.072 118.615 118.700 -0.023 0.000 2.036 35 N HA -0.320 nan 4.740 nan 0.000 0.195 35 N C 1.944 177.428 175.510 -0.044 0.000 1.037 35 N CA 3.332 56.289 53.050 -0.154 0.000 0.855 35 N CB -0.050 38.366 38.487 -0.118 0.000 1.033 35 N HN -0.186 8.227 8.380 0.055 0.000 0.423 36 F N 0.752 120.648 119.950 -0.090 0.000 2.113 36 F HA -0.308 nan 4.527 nan 0.000 0.297 36 F C 1.617 177.411 175.800 -0.010 0.000 1.103 36 F CA 3.490 61.496 58.000 0.011 0.000 1.248 36 F CB 0.347 39.387 39.000 0.066 0.000 0.999 36 F HN -0.514 7.880 8.300 0.157 0.000 0.475 37 R N -0.536 120.054 120.500 0.149 0.000 2.094 37 R HA -0.554 nan 4.340 nan 0.000 0.239 37 R C 1.999 178.221 176.300 -0.129 0.000 1.137 37 R CA 3.702 59.816 56.100 0.023 0.000 0.943 37 R CB -0.088 30.239 30.300 0.045 0.000 0.850 37 R HN 0.198 8.602 8.270 0.223 0.000 0.433 38 A N -1.725 120.992 122.820 -0.171 0.000 1.972 38 A HA -0.196 nan 4.320 nan 0.000 0.219 38 A C 2.526 179.879 177.584 -0.385 0.000 1.169 38 A CA 2.876 54.755 52.037 -0.263 0.000 0.635 38 A CB -0.708 18.117 19.000 -0.291 0.000 0.810 38 A HN -0.011 8.060 8.150 -0.132 0.000 0.446 39 L N -3.467 117.483 121.223 -0.455 0.000 2.291 39 L HA -0.342 nan 4.340 nan 0.000 0.214 39 L C 2.050 178.533 176.870 -0.646 0.000 1.120 39 L CA 2.465 56.890 54.840 -0.692 0.000 0.799 39 L CB -0.462 41.026 42.059 -0.953 0.000 0.925 39 L HN -0.115 7.890 8.230 -0.374 0.000 0.446 40 S N 0.025 115.481 115.700 -0.407 0.000 2.414 40 S HA -0.179 nan 4.470 nan 0.000 0.227 40 S C 1.614 176.081 174.600 -0.221 0.000 1.022 40 S CA 3.384 61.456 58.200 -0.214 0.000 0.958 40 S CB 0.198 63.291 63.200 -0.178 0.000 0.797 40 S HN 0.046 8.009 8.310 -0.389 0.113 0.493 41 T N -4.616 109.802 114.554 -0.227 0.000 2.985 41 T HA 0.081 nan 4.350 nan 0.000 0.266 41 T C 1.594 176.163 174.700 -0.218 0.000 1.076 41 T CA 0.605 62.592 62.100 -0.187 0.000 1.135 41 T CB 0.423 69.199 68.868 -0.154 0.000 0.890 41 T HN -0.425 7.672 8.240 -0.239 0.000 0.480 42 G N 3.357 111.971 108.800 -0.310 0.000 2.148 42 G HA2 -0.380 nan 3.960 nan 0.000 0.254 42 G HA3 -0.380 nan 3.960 nan 0.000 0.254 42 G C 0.715 175.410 174.900 -0.342 0.000 0.981 42 G CA 0.306 45.192 45.100 -0.357 0.000 0.670 42 G HN -0.136 7.943 8.290 -0.352 0.000 0.528 43 E N 0.551 120.567 120.200 -0.307 0.000 2.160 43 E HA -0.259 nan 4.350 nan 0.000 0.195 43 E C 0.918 177.336 176.600 -0.304 0.000 0.991 43 E CA 2.201 58.448 56.400 -0.255 0.000 0.810 43 E CB -0.401 29.175 29.700 -0.207 0.000 0.742 43 E HN -0.338 7.789 8.360 -0.297 0.055 0.466 44 K N -2.565 117.552 120.400 -0.471 0.000 2.505 44 K HA 0.031 nan 4.320 nan 0.000 0.192 44 K C 0.427 176.725 176.600 -0.504 0.000 1.025 44 K CA -0.963 55.016 56.287 -0.512 0.000 1.086 44 K CB -0.558 31.503 32.500 -0.731 0.000 0.840 44 K HN -0.270 7.612 8.250 -0.570 0.026 0.514 45 G N -0.587 107.965 108.800 -0.413 0.000 2.159 45 G HA2 -0.345 nan 3.960 nan 0.000 0.227 45 G HA3 -0.345 nan 3.960 nan 0.000 0.227 45 G C -1.302 173.569 174.900 -0.049 0.000 0.986 45 G CA 0.258 45.258 45.100 -0.168 0.000 0.651 45 G HN -0.001 7.842 8.290 -0.423 0.193 0.523 46 F N -5.369 114.423 119.950 -0.263 0.000 2.713 46 F HA 0.465 nan 4.527 nan 0.000 0.311 46 F C -2.239 173.158 175.800 -0.672 0.000 1.141 46 F CA -2.525 55.221 58.000 -0.424 0.000 0.939 46 F CB 1.407 40.192 39.000 -0.358 0.000 1.325 46 F HN -1.032 6.751 8.300 -0.861 0.000 0.453 47 G N -2.003 106.280 108.800 -0.861 0.000 2.333 47 G HA2 -0.095 nan 3.960 nan 0.000 0.288 47 G HA3 -0.095 nan 3.960 nan 0.000 0.288 47 G C -1.584 172.902 174.900 -0.691 0.000 1.286 47 G CA 0.215 44.759 45.100 -0.926 0.000 0.865 47 G HN -0.522 7.210 8.290 -0.930 0.000 0.506 48 Y N -2.127 117.976 120.300 -0.328 0.000 2.519 48 Y HA -0.146 nan 4.550 nan 0.000 0.287 48 Y C 0.722 176.502 175.900 -0.200 0.000 1.128 48 Y CA 0.210 58.191 58.100 -0.198 0.000 1.282 48 Y CB 0.837 39.151 38.460 -0.243 0.000 1.027 48 Y HN 0.086 8.062 8.280 -0.507 0.000 0.551 49 K N 0.306 120.668 120.400 -0.064 0.000 2.453 49 K HA -0.399 nan 4.320 nan 0.000 0.280 49 K C 0.784 177.377 176.600 -0.013 0.000 1.045 49 K CA 2.072 58.324 56.287 -0.059 0.000 1.059 49 K CB -0.437 32.022 32.500 -0.069 0.000 0.901 49 K HN -0.476 7.700 8.250 -0.123 0.000 0.475 50 G N 5.713 114.516 108.800 0.006 0.000 2.213 50 G HA2 -0.319 nan 3.960 nan 0.000 0.236 50 G HA3 -0.319 nan 3.960 nan 0.000 0.236 50 G C -0.425 174.529 174.900 0.091 0.000 0.991 50 G CA -0.117 45.007 45.100 0.039 0.000 0.629 50 G HN 0.871 9.152 8.290 -0.016 0.000 0.517 51 S N 1.382 117.157 115.700 0.124 0.000 2.632 51 S HA 0.357 nan 4.470 nan 0.000 0.267 51 S C -0.765 173.906 174.600 0.118 0.000 1.276 51 S CA -0.876 57.449 58.200 0.207 0.000 0.998 51 S CB 1.802 65.146 63.200 0.239 0.000 0.953 51 S HN -0.265 8.044 8.310 0.083 0.051 0.547 52 C N -2.715 116.684 119.300 0.164 0.000 2.486 52 C HA 0.890 nan 4.460 nan 0.000 0.348 52 C C -0.379 174.684 174.990 0.121 0.000 1.203 52 C CA -2.720 56.395 59.018 0.160 0.000 1.911 52 C CB 2.120 29.960 27.740 0.166 0.000 2.340 52 C HN 0.215 8.602 8.230 0.263 0.000 0.511 53 F N 1.675 121.676 119.950 0.085 0.000 2.444 53 F HA 0.023 nan 4.527 nan 0.000 0.360 53 F C 0.244 176.075 175.800 0.051 0.000 1.106 53 F CA 0.279 58.305 58.000 0.043 0.000 1.170 53 F CB 0.296 39.323 39.000 0.044 0.000 1.113 53 F HN 0.279 8.879 8.300 0.500 0.000 0.521 54 H N 2.727 121.865 119.070 0.113 0.000 2.575 54 H HA 0.124 nan 4.556 nan 0.000 0.267 54 H C -0.487 174.890 175.328 0.081 0.000 0.966 54 H CA -0.361 55.739 56.048 0.086 0.000 1.165 54 H CB 1.416 31.203 29.762 0.042 0.000 1.433 54 H HN 0.066 8.316 8.280 -0.051 0.000 0.544 55 R N -0.823 119.507 120.500 -0.284 0.000 2.508 55 R HA 0.312 nan 4.340 nan 0.000 0.283 55 R C -2.892 173.349 176.300 -0.098 0.000 1.120 55 R CA 0.036 56.026 56.100 -0.184 0.000 0.958 55 R CB 3.175 33.286 30.300 -0.315 0.000 1.215 55 R HN -0.906 7.207 8.270 -0.260 0.000 0.427 56 I N 7.086 127.648 120.570 -0.013 0.000 2.512 56 I HA 0.645 nan 4.170 nan 0.000 0.287 56 I C -1.948 174.179 176.117 0.018 0.000 1.069 56 I CA -0.703 60.599 61.300 0.003 0.000 1.056 56 I CB 3.836 41.862 38.000 0.044 0.000 1.229 56 I HN 0.662 8.771 8.210 0.013 0.109 0.429 57 I N 6.549 127.127 120.570 0.013 0.000 2.411 57 I HA 0.407 nan 4.170 nan 0.000 0.284 57 I C -2.525 173.651 176.117 0.097 0.000 1.012 57 I CA -3.446 57.906 61.300 0.086 0.000 1.119 57 I CB 2.679 40.800 38.000 0.201 0.000 1.261 57 I HN 0.771 8.957 8.210 -0.040 0.000 0.448 58 P HA -0.167 nan 4.420 nan 0.000 0.263 58 P C -0.345 177.017 177.300 0.104 0.000 1.195 58 P CA 0.989 64.126 63.100 0.061 0.000 0.762 58 P CB -0.435 31.280 31.700 0.026 0.000 0.799 59 G N 2.908 111.774 108.800 0.110 0.000 2.159 59 G HA2 -0.402 nan 3.960 nan 0.000 0.256 59 G HA3 -0.402 nan 3.960 nan 0.000 0.256 59 G C -1.258 173.802 174.900 0.267 0.000 0.977 59 G CA 0.483 45.670 45.100 0.145 0.000 0.652 59 G HN 0.485 9.347 8.290 0.081 -0.523 0.531 60 F N 0.906 120.905 119.950 0.081 0.000 2.043 60 F HA 0.588 nan 4.527 nan 0.000 0.236 60 F C -2.360 173.495 175.800 0.091 0.000 1.117 60 F CA -0.299 57.768 58.000 0.111 0.000 1.263 60 F CB 2.035 41.098 39.000 0.105 0.000 1.642 60 F HN -0.337 8.045 8.300 0.224 0.053 0.518 61 M N -7.150 112.230 119.600 -0.367 0.000 2.895 61 M HA 0.380 nan 4.480 nan 0.000 0.271 61 M C -2.781 173.407 176.300 -0.187 0.000 1.174 61 M CA -1.125 53.983 55.300 -0.319 0.000 0.816 61 M CB 2.993 35.245 32.600 -0.581 0.000 1.647 61 M HN -0.348 7.797 8.290 -0.240 0.000 0.506 62 C N 0.124 119.411 119.300 -0.022 0.000 2.298 62 C HA 0.666 nan 4.460 nan 0.000 0.323 62 C C -1.262 173.831 174.990 0.172 0.000 1.284 62 C CA -1.031 58.026 59.018 0.065 0.000 1.577 62 C CB -0.295 27.470 27.740 0.042 0.000 2.249 62 C HN 0.648 8.910 8.230 0.053 0.000 0.497 63 Q N 5.734 125.553 119.800 0.033 0.000 2.256 63 Q HA 0.766 nan 4.340 nan 0.000 0.257 63 Q C -1.482 174.344 176.000 -0.291 0.000 0.936 63 Q CA -1.207 54.514 55.803 -0.136 0.000 0.903 63 Q CB 2.988 31.559 28.738 -0.278 0.000 1.263 63 Q HN 0.829 9.075 8.270 -0.039 0.000 0.440 64 G N 1.175 109.562 108.800 -0.688 0.000 2.815 64 G HA2 0.627 nan 3.960 nan 0.000 0.305 64 G HA3 0.627 nan 3.960 nan 0.000 0.305 64 G C -2.073 172.360 174.900 -0.778 0.000 1.277 64 G CA -0.496 44.104 45.100 -0.833 0.000 0.795 64 G HN 0.377 8.141 8.290 -0.877 0.000 0.528 65 G N -2.654 105.922 108.800 -0.374 0.000 2.213 65 G HA2 -0.440 nan 3.960 nan 0.000 0.226 65 G HA3 -0.440 nan 3.960 nan 0.000 0.226 65 G C -1.325 173.730 174.900 0.259 0.000 0.992 65 G CA 0.305 45.537 45.100 0.220 0.000 0.632 65 G HN 0.338 8.411 8.290 -0.362 0.000 0.511 66 D N 2.138 122.542 120.400 0.007 0.000 2.508 66 D HA 0.067 nan 4.640 nan 0.000 0.224 66 D C 0.386 176.520 176.300 -0.276 0.000 1.171 66 D CA -1.920 51.956 54.000 -0.206 0.000 1.006 66 D CB -1.333 39.290 40.800 -0.296 0.000 1.073 66 D HN -0.104 8.192 8.370 -0.012 0.067 0.513 67 F N 1.280 121.145 119.950 -0.141 0.000 2.802 67 F HA 0.098 nan 4.527 nan 0.000 0.300 67 F C -0.153 175.395 175.800 -0.419 0.000 1.168 67 F CA 0.150 58.014 58.000 -0.228 0.000 1.433 67 F CB -0.844 38.159 39.000 0.005 0.000 1.115 67 F HN -0.476 7.585 8.300 -0.342 0.034 0.582 68 T N 1.651 115.886 114.554 -0.532 0.000 2.988 68 T HA -0.014 nan 4.350 nan 0.000 0.240 68 T C 1.029 175.557 174.700 -0.286 0.000 1.014 68 T CA 2.304 64.201 62.100 -0.337 0.000 1.155 68 T CB 0.278 68.903 68.868 -0.405 0.000 0.872 68 T HN -0.488 7.486 8.240 -0.658 -0.128 0.440 69 R N -2.934 117.360 120.500 -0.343 0.000 2.307 69 R HA 0.209 nan 4.340 nan 0.000 0.200 69 R C -0.421 175.801 176.300 -0.130 0.000 0.893 69 R CA -1.317 54.680 56.100 -0.172 0.000 1.042 69 R CB 1.211 31.414 30.300 -0.162 0.000 1.059 69 R HN -0.173 8.217 8.270 -0.416 -0.370 0.530 70 H N -2.618 116.384 119.070 -0.113 0.000 3.141 70 H HA -0.272 nan 4.556 nan 0.000 0.260 70 H C -0.307 174.921 175.328 -0.166 0.000 1.132 70 H CA 1.533 57.525 56.048 -0.094 0.000 1.171 70 H CB -1.742 28.007 29.762 -0.022 0.000 1.274 70 H HN -0.350 7.894 8.280 -0.549 -0.294 0.329 71 N N -3.173 115.375 118.700 -0.252 0.000 2.116 71 N HA 0.032 nan 4.740 nan 0.000 0.230 71 N C 0.418 175.593 175.510 -0.559 0.000 1.326 71 N CA -0.488 52.389 53.050 -0.288 0.000 0.867 71 N CB 1.001 39.433 38.487 -0.092 0.000 1.174 71 N HN -0.493 7.833 8.380 -0.277 -0.113 0.506 72 G N 0.243 108.579 108.800 -0.775 0.000 2.179 72 G HA2 -0.218 nan 3.960 nan 0.000 0.220 72 G HA3 -0.218 nan 3.960 nan 0.000 0.220 72 G C 0.226 175.012 174.900 -0.190 0.000 0.990 72 G CA 0.636 45.440 45.100 -0.495 0.000 0.646 72 G HN 0.189 8.409 8.290 -0.650 -0.320 0.517 73 T N -2.487 111.959 114.554 -0.180 0.000 3.105 73 T HA 0.261 nan 4.350 nan 0.000 0.253 73 T C -0.096 174.524 174.700 -0.133 0.000 1.047 73 T CA -0.808 61.224 62.100 -0.113 0.000 0.944 73 T CB 0.398 69.216 68.868 -0.084 0.000 1.016 73 T HN -0.278 8.146 8.240 -0.217 -0.314 0.544 74 G N 1.353 110.037 108.800 -0.193 0.000 3.247 74 G HA2 0.284 nan 3.960 nan 0.000 0.226 74 G HA3 0.284 nan 3.960 nan 0.000 0.226 74 G C -1.854 172.869 174.900 -0.296 0.000 1.220 74 G CA -0.742 44.218 45.100 -0.232 0.000 0.875 74 G HN -0.591 7.839 8.290 -0.229 -0.278 0.606 75 G N -2.851 105.661 108.800 -0.481 0.000 2.663 75 G HA2 -0.144 nan 3.960 nan 0.000 0.686 75 G HA3 -0.144 nan 3.960 nan 0.000 0.686 75 G C -2.482 172.159 174.900 -0.431 0.000 1.288 75 G CA -0.461 44.221 45.100 -0.697 0.000 0.836 75 G HN -0.261 7.745 8.290 -0.473 0.000 0.584 76 K N -1.986 118.221 120.400 -0.321 0.000 2.642 76 K HA 0.491 nan 4.320 nan 0.000 0.290 76 K C -1.825 174.856 176.600 0.136 0.000 1.006 76 K CA -1.092 55.151 56.287 -0.075 0.000 0.869 76 K CB 3.345 35.746 32.500 -0.164 0.000 1.499 76 K HN -0.192 7.842 8.250 -0.360 0.000 0.403 77 S N -1.436 114.361 115.700 0.162 0.000 2.718 77 S HA 0.495 nan 4.470 nan 0.000 0.300 77 S C 1.765 176.403 174.600 0.063 0.000 1.117 77 S CA -1.235 57.050 58.200 0.141 0.000 1.002 77 S CB 3.723 67.031 63.200 0.179 0.000 1.092 77 S HN 0.206 8.591 8.310 0.126 0.000 0.542 78 I N -5.121 115.324 120.570 -0.208 0.000 3.176 78 I HA -0.085 nan 4.170 nan 0.000 0.275 78 I C -0.231 175.640 176.117 -0.410 0.000 1.298 78 I CA 2.081 63.216 61.300 -0.275 0.000 1.445 78 I CB -0.322 37.354 38.000 -0.540 0.000 1.075 78 I HN 0.251 8.537 8.210 -0.356 -0.290 0.482 79 Y N -1.603 118.652 120.300 -0.074 0.000 2.449 79 Y HA 0.118 nan 4.550 nan 0.000 0.254 79 Y C 0.147 176.047 175.900 -0.001 0.000 1.140 79 Y CA -1.195 56.855 58.100 -0.083 0.000 1.272 79 Y CB 0.700 39.045 38.460 -0.192 0.000 1.114 79 Y HN -0.517 7.455 8.280 -0.402 0.067 0.525 80 G N -1.169 107.700 108.800 0.115 0.000 2.325 80 G HA2 -0.127 nan 3.960 nan 0.000 0.285 80 G HA3 -0.127 nan 3.960 nan 0.000 0.285 80 G C -1.356 173.600 174.900 0.093 0.000 1.303 80 G CA -0.509 44.648 45.100 0.095 0.000 0.970 80 G HN -0.892 7.290 8.290 0.073 0.152 0.490 81 E N -1.895 118.344 120.200 0.064 0.000 2.204 81 E HA -0.323 nan 4.350 nan 0.000 0.195 81 E C -1.056 175.602 176.600 0.096 0.000 0.990 81 E CA 1.947 58.374 56.400 0.045 0.000 0.821 81 E CB 0.012 29.723 29.700 0.018 0.000 0.750 81 E HN 0.474 8.867 8.360 0.055 0.000 0.477 82 K N -5.228 115.268 120.400 0.159 0.000 2.579 82 K HA 0.287 nan 4.320 nan 0.000 0.284 82 K C -2.049 174.759 176.600 0.345 0.000 0.990 82 K CA -1.506 54.909 56.287 0.214 0.000 0.880 82 K CB 2.623 35.180 32.500 0.096 0.000 1.488 82 K HN -0.824 7.501 8.250 0.155 0.018 0.425 83 F N -4.327 115.670 119.950 0.077 0.000 2.643 83 F HA 0.426 nan 4.527 nan 0.000 0.314 83 F C -1.854 173.951 175.800 0.008 0.000 1.096 83 F CA -1.904 56.123 58.000 0.046 0.000 0.953 83 F CB 2.012 41.058 39.000 0.077 0.000 1.345 83 F HN 0.368 8.785 8.300 0.195 0.000 0.468 84 E N -0.670 119.559 120.200 0.049 0.000 2.425 84 E HA -0.172 nan 4.350 nan 0.000 0.258 84 E C -0.531 175.944 176.600 -0.208 0.000 1.151 84 E CA 1.078 57.433 56.400 -0.074 0.000 0.958 84 E CB 0.668 30.357 29.700 -0.020 0.000 0.968 84 E HN 0.187 8.640 8.360 0.155 0.000 0.451 85 D N 2.309 122.591 120.400 -0.197 0.000 2.343 85 D HA -0.034 nan 4.640 nan 0.000 0.255 85 D C -0.412 175.706 176.300 -0.302 0.000 1.187 85 D CA 1.200 55.014 54.000 -0.311 0.000 0.875 85 D CB 0.505 41.127 40.800 -0.297 0.000 1.136 85 D HN -0.053 8.597 8.370 -0.123 -0.354 0.469 86 E N 5.531 125.564 120.200 -0.279 0.000 2.072 86 E HA -0.313 nan 4.350 nan 0.000 0.190 86 E C -1.077 175.387 176.600 -0.226 0.000 0.982 86 E CA 1.923 58.218 56.400 -0.174 0.000 0.803 86 E CB 0.686 30.339 29.700 -0.078 0.000 0.755 86 E HN 0.684 8.875 8.360 -0.282 0.000 0.453 87 N N -6.114 112.353 118.700 -0.388 0.000 3.501 87 N HA -0.083 nan 4.740 nan 0.000 0.235 87 N C -1.837 173.353 175.510 -0.533 0.000 1.442 87 N CA -0.317 52.531 53.050 -0.337 0.000 0.872 87 N CB 0.635 39.052 38.487 -0.117 0.000 1.414 87 N HN -0.661 7.420 8.380 -0.499 0.000 0.485 88 F N -3.163 116.799 119.950 0.021 0.000 2.818 88 F HA 0.418 nan 4.527 nan 0.000 0.369 88 F C 0.006 175.813 175.800 0.011 0.000 1.327 88 F CA -1.503 56.512 58.000 0.026 0.000 1.211 88 F CB -0.337 38.684 39.000 0.036 0.000 1.036 88 F HN 0.324 8.678 8.300 0.091 0.000 0.510 89 I N 1.816 122.446 120.570 0.099 0.000 2.163 89 I HA -0.417 nan 4.170 nan 0.000 0.243 89 I C 0.289 176.424 176.117 0.031 0.000 1.085 89 I CA 4.690 66.020 61.300 0.049 0.000 1.347 89 I CB 0.157 38.159 38.000 0.003 0.000 1.044 89 I HN -0.035 8.524 8.210 0.039 -0.325 0.408 90 L N -3.047 118.185 121.223 0.015 0.000 2.421 90 L HA -0.010 nan 4.340 nan 0.000 0.263 90 L C -1.325 175.533 176.870 -0.021 0.000 1.122 90 L CA -0.330 54.489 54.840 -0.035 0.000 0.804 90 L CB 0.571 42.588 42.059 -0.071 0.000 1.150 90 L HN -0.172 8.077 8.230 0.031 0.000 0.457 91 K N -1.759 118.608 120.400 -0.056 0.000 2.340 91 K HA 0.309 nan 4.320 nan 0.000 0.244 91 K C -0.806 175.733 176.600 -0.101 0.000 0.973 91 K CA -2.443 53.826 56.287 -0.031 0.000 0.828 91 K CB 2.858 35.372 32.500 0.024 0.000 1.226 91 K HN 0.074 8.280 8.250 -0.074 0.000 0.437 92 H N 2.349 121.431 119.070 0.021 0.000 3.092 92 H HA 0.133 nan 4.556 nan 0.000 0.263 92 H C 0.498 175.825 175.328 -0.002 0.000 1.611 92 H CA 0.090 56.139 56.048 0.002 0.000 1.457 92 H CB -1.585 28.160 29.762 -0.028 0.000 1.731 92 H HN 0.425 9.314 8.280 0.209 -0.483 0.532 93 T N -1.631 112.957 114.554 0.056 0.000 3.113 93 T HA 0.051 nan 4.350 nan 0.000 0.256 93 T C -0.138 174.596 174.700 0.057 0.000 1.131 93 T CA 0.318 62.447 62.100 0.049 0.000 1.074 93 T CB 0.129 69.008 68.868 0.020 0.000 0.944 93 T HN 0.009 8.235 8.240 0.011 0.020 0.516 94 G N 0.405 109.246 108.800 0.067 0.000 2.356 94 G HA2 -0.043 nan 3.960 nan 0.000 0.288 94 G HA3 -0.043 nan 3.960 nan 0.000 0.288 94 G C -3.579 171.361 174.900 0.068 0.000 1.302 94 G CA -0.470 44.671 45.100 0.068 0.000 0.887 94 G HN -0.728 7.571 8.290 0.076 0.036 0.521 95 P HA -0.084 nan 4.420 nan 0.000 0.267 95 P C -0.065 177.261 177.300 0.042 0.000 1.200 95 P CA 0.742 63.877 63.100 0.059 0.000 0.772 95 P CB -0.125 31.606 31.700 0.051 0.000 0.855 96 G N 1.009 109.833 108.800 0.041 0.000 2.176 96 G HA2 -0.473 nan 3.960 nan 0.000 0.253 96 G HA3 -0.473 nan 3.960 nan 0.000 0.253 96 G C -0.515 174.382 174.900 -0.006 0.000 0.979 96 G CA 0.319 45.435 45.100 0.026 0.000 0.641 96 G HN 0.723 9.046 8.290 0.054 0.000 0.530 97 I N 1.958 122.519 120.570 -0.015 0.000 2.556 97 I HA 0.155 nan 4.170 nan 0.000 0.284 97 I C -1.433 174.551 176.117 -0.221 0.000 1.114 97 I CA -0.909 60.335 61.300 -0.095 0.000 1.418 97 I CB -0.639 37.334 38.000 -0.045 0.000 1.394 97 I HN -0.739 7.427 8.210 0.023 0.057 0.552 98 L N 8.835 129.787 121.223 -0.452 0.000 2.296 98 L HA 0.682 nan 4.340 nan 0.000 0.286 98 L C -2.246 174.062 176.870 -0.938 0.000 1.023 98 L CA -1.311 53.071 54.840 -0.764 0.000 0.812 98 L CB 2.229 43.598 42.059 -1.150 0.000 1.223 98 L HN 0.604 8.480 8.230 -0.447 0.086 0.421 99 S N 4.923 120.145 115.700 -0.797 0.000 2.588 99 S HA 0.710 nan 4.470 nan 0.000 0.275 99 S C -1.898 172.645 174.600 -0.095 0.000 1.130 99 S CA -1.634 56.281 58.200 -0.476 0.000 0.855 99 S CB 2.519 65.316 63.200 -0.672 0.000 1.116 99 S HN 0.683 8.511 8.310 -0.804 0.000 0.472 100 M N 2.738 122.537 119.600 0.333 0.000 2.162 100 M HA 0.241 nan 4.480 nan 0.000 0.356 100 M C -0.790 175.871 176.300 0.602 0.000 1.303 100 M CA -2.559 52.986 55.300 0.409 0.000 1.116 100 M CB -0.349 32.379 32.600 0.214 0.000 1.632 100 M HN 0.288 8.793 8.290 0.358 0.000 0.469 101 A N 4.677 127.836 122.820 0.565 0.000 2.287 101 A HA 0.137 nan 4.320 nan 0.000 0.273 101 A C -2.102 175.698 177.584 0.361 0.000 1.091 101 A CA -0.497 51.860 52.037 0.534 0.000 0.817 101 A CB 0.785 19.992 19.000 0.346 0.000 1.069 101 A HN 0.243 8.677 8.150 0.472 0.000 0.492 102 N N -3.663 115.219 118.700 0.302 0.000 3.116 102 N HA 0.106 nan 4.740 nan 0.000 0.244 102 N C -1.942 173.640 175.510 0.119 0.000 1.485 102 N CA -0.331 52.805 53.050 0.144 0.000 0.884 102 N CB 1.538 40.056 38.487 0.051 0.000 1.415 102 N HN -0.284 8.309 8.380 0.356 0.000 0.524 103 A N -1.546 121.310 122.820 0.061 0.000 2.793 103 A HA 0.390 nan 4.320 nan 0.000 0.301 103 A C -1.002 176.600 177.584 0.031 0.000 1.172 103 A CA -0.521 51.547 52.037 0.051 0.000 0.973 103 A CB 0.185 19.206 19.000 0.036 0.000 1.164 103 A HN 0.275 8.447 8.150 0.037 0.000 0.542 104 G N -0.432 108.379 108.800 0.018 0.000 2.343 104 G HA2 -0.142 nan 3.960 nan 0.000 0.465 104 G HA3 -0.142 nan 3.960 nan 0.000 0.465 104 G C -3.359 171.536 174.900 -0.008 0.000 1.282 104 G CA -0.415 44.688 45.100 0.004 0.000 0.996 104 G HN -0.488 8.027 8.290 0.017 -0.215 0.521 105 P HA -0.119 nan 4.420 nan 0.000 0.267 105 P C -1.193 176.109 177.300 0.003 0.000 1.205 105 P CA 0.093 63.206 63.100 0.022 0.000 0.765 105 P CB -0.452 31.271 31.700 0.038 0.000 0.828 106 N N 1.206 119.894 118.700 -0.019 0.000 2.754 106 N HA -0.457 nan 4.740 nan 0.000 0.248 106 N C -0.818 174.660 175.510 -0.053 0.000 1.093 106 N CA 1.502 54.520 53.050 -0.053 0.000 0.699 106 N CB -1.968 36.509 38.487 -0.017 0.000 1.016 106 N HN 0.376 9.225 8.380 -0.009 -0.475 0.552 107 T N -8.231 106.285 114.554 -0.064 0.000 3.374 107 T HA 0.211 nan 4.350 nan 0.000 0.267 107 T C 0.300 174.961 174.700 -0.066 0.000 0.996 107 T CA -1.446 60.632 62.100 -0.037 0.000 0.977 107 T CB 0.315 69.180 68.868 -0.005 0.000 1.149 107 T HN -0.668 7.531 8.240 -0.068 0.000 0.517 108 N N 3.475 122.047 118.700 -0.213 0.000 2.497 108 N HA 0.129 nan 4.740 nan 0.000 0.271 108 N C -0.320 175.169 175.510 -0.035 0.000 1.142 108 N CA 1.168 54.028 53.050 -0.317 0.000 0.965 108 N CB 1.441 39.303 38.487 -1.041 0.000 1.077 108 N HN -0.296 7.860 8.380 -0.283 0.054 0.462 109 G N 1.188 110.068 108.800 0.134 0.000 2.665 109 G HA2 0.291 nan 3.960 nan 0.000 0.204 109 G HA3 0.291 nan 3.960 nan 0.000 0.204 109 G C -1.512 173.586 174.900 0.331 0.000 1.883 109 G CA 0.078 45.321 45.100 0.239 0.000 0.734 109 G HN 0.333 8.688 8.290 0.109 0.000 0.811 110 S N -1.721 114.141 115.700 0.270 0.000 2.649 110 S HA 0.066 nan 4.470 nan 0.000 0.246 110 S C 0.308 175.249 174.600 0.569 0.000 1.057 110 S CA 0.083 58.550 58.200 0.444 0.000 1.051 110 S CB 1.974 65.438 63.200 0.440 0.000 1.018 110 S HN 0.095 8.499 8.310 0.156 0.000 0.569 111 Q N 1.636 121.637 119.800 0.336 0.000 2.373 111 Q HA 0.314 nan 4.340 nan 0.000 0.255 111 Q C -0.476 175.745 176.000 0.368 0.000 0.980 111 Q CA 0.729 56.683 55.803 0.252 0.000 0.882 111 Q CB 1.239 30.060 28.738 0.138 0.000 1.249 111 Q HN -0.289 8.115 8.270 0.223 0.000 0.438 112 F N -2.219 117.910 119.950 0.299 0.000 2.754 112 F HA 0.990 nan 4.527 nan 0.000 0.320 112 F C -2.563 173.440 175.800 0.338 0.000 1.156 112 F CA -2.425 55.768 58.000 0.323 0.000 0.950 112 F CB 3.518 42.734 39.000 0.359 0.000 1.388 112 F HN 0.327 8.302 8.300 -0.543 0.000 0.485 113 F N -6.137 113.937 119.950 0.207 0.000 2.608 113 F HA 0.789 nan 4.527 nan 0.000 0.309 113 F C -2.482 173.420 175.800 0.170 0.000 1.103 113 F CA -1.882 56.161 58.000 0.071 0.000 0.954 113 F CB 3.070 42.017 39.000 -0.088 0.000 1.267 113 F HN 0.567 8.931 8.300 0.107 0.000 0.444 114 I N 0.380 121.155 120.570 0.343 0.000 2.321 114 I HA 0.459 nan 4.170 nan 0.000 0.291 114 I C -0.623 175.611 176.117 0.194 0.000 0.998 114 I CA -1.623 59.806 61.300 0.215 0.000 1.227 114 I CB 1.209 39.394 38.000 0.308 0.000 1.368 114 I HN 0.599 9.043 8.210 0.390 0.000 0.466 115 C N 9.238 128.631 119.300 0.155 0.000 2.514 115 C HA 0.202 nan 4.460 nan 0.000 0.392 115 C C 1.278 176.331 174.990 0.105 0.000 1.294 115 C CA 0.427 59.541 59.018 0.160 0.000 1.957 115 C CB -0.457 27.395 27.740 0.186 0.000 2.541 115 C HN 0.886 9.163 8.230 0.079 0.000 0.569 116 T N 0.311 114.921 114.554 0.094 0.000 3.069 116 T HA 0.212 nan 4.350 nan 0.000 0.252 116 T C -0.702 174.062 174.700 0.107 0.000 1.053 116 T CA -0.092 62.059 62.100 0.084 0.000 0.964 116 T CB 0.035 68.943 68.868 0.065 0.000 1.005 116 T HN 0.669 8.847 8.240 0.081 0.111 0.532 117 A N 1.174 124.079 122.820 0.143 0.000 2.583 117 A HA 0.288 nan 4.320 nan 0.000 0.289 117 A C -2.561 175.108 177.584 0.141 0.000 1.151 117 A CA -1.249 50.881 52.037 0.155 0.000 0.695 117 A CB 2.321 21.454 19.000 0.221 0.000 1.290 117 A HN -0.778 7.408 8.150 0.156 0.057 0.419 118 K N -0.549 119.928 120.400 0.128 0.000 2.297 118 K HA -0.031 nan 4.320 nan 0.000 0.286 118 K C -0.556 176.065 176.600 0.035 0.000 1.053 118 K CA 0.298 56.642 56.287 0.094 0.000 0.940 118 K CB 0.193 32.752 32.500 0.099 0.000 1.019 118 K HN 0.144 8.477 8.250 0.139 0.000 0.475 119 T N 2.953 117.418 114.554 -0.148 0.000 3.444 119 T HA 0.359 nan 4.350 nan 0.000 0.265 119 T C 0.681 174.939 174.700 -0.736 0.000 1.537 119 T CA -1.572 60.031 62.100 -0.827 0.000 1.530 119 T CB -0.737 67.686 68.868 -0.741 0.000 0.958 119 T HN 0.390 8.616 8.240 -0.024 0.000 0.684 120 E N 1.930 122.008 120.200 -0.204 0.000 2.409 120 E HA -0.232 nan 4.350 nan 0.000 0.198 120 E C 1.080 177.691 176.600 0.019 0.000 1.024 120 E CA 2.271 58.657 56.400 -0.024 0.000 0.861 120 E CB -0.819 28.937 29.700 0.093 0.000 0.788 120 E HN 0.480 8.826 8.360 -0.023 0.000 0.521 121 W N -2.014 119.286 121.300 -0.000 0.000 2.468 121 W HA -0.164 nan 4.660 nan 0.000 0.262 121 W C 0.415 176.925 176.519 -0.015 0.000 1.241 121 W CA 0.639 57.971 57.345 -0.021 0.000 1.232 121 W CB -0.668 28.756 29.460 -0.059 0.000 1.124 121 W HN -0.443 7.933 8.180 0.368 0.025 0.597 122 L N -2.300 118.668 121.223 -0.426 0.000 2.592 122 L HA 0.015 nan 4.340 nan 0.000 0.227 122 L C -0.217 176.643 176.870 -0.018 0.000 1.127 122 L CA -0.425 54.245 54.840 -0.284 0.000 0.884 122 L CB -0.593 41.048 42.059 -0.697 0.000 1.065 122 L HN -0.268 7.474 8.230 -0.734 0.048 0.457 123 D N 0.724 121.156 120.400 0.054 0.000 2.455 123 D HA -0.091 nan 4.640 nan 0.000 0.241 123 D C 1.091 177.384 176.300 -0.011 0.000 1.138 123 D CA 2.006 56.100 54.000 0.156 0.000 0.877 123 D CB -0.006 40.869 40.800 0.126 0.000 1.187 123 D HN -0.650 7.550 8.370 -0.004 0.168 0.451 124 G N 2.481 111.200 108.800 -0.135 0.000 2.212 124 G HA2 -0.452 nan 3.960 nan 0.000 0.266 124 G HA3 -0.452 nan 3.960 nan 0.000 0.266 124 G C -0.000 174.352 174.900 -0.913 0.000 0.978 124 G CA 1.612 46.325 45.100 -0.646 0.000 0.632 124 G HN 0.670 8.980 8.290 0.033 0.000 0.537 125 K N -1.701 118.497 120.400 -0.337 0.000 2.380 125 K HA 0.142 nan 4.320 nan 0.000 0.198 125 K C -0.772 175.746 176.600 -0.137 0.000 1.070 125 K CA 0.198 56.340 56.287 -0.241 0.000 1.040 125 K CB 1.673 34.129 32.500 -0.074 0.000 0.903 125 K HN -0.448 7.676 8.250 -0.076 0.081 0.549 126 H N -1.071 118.222 119.070 0.372 0.000 2.782 126 H HA 0.122 nan 4.556 nan 0.000 0.347 126 H C -1.712 173.949 175.328 0.555 0.000 1.038 126 H CA -0.612 55.733 56.048 0.493 0.000 1.255 126 H CB 2.784 32.870 29.762 0.541 0.000 1.623 126 H HN -0.665 7.850 8.280 0.392 0.000 0.525 127 V N 4.491 124.668 119.914 0.438 0.000 2.508 127 V HA -0.038 nan 4.120 nan 0.000 0.281 127 V C -0.679 175.559 176.094 0.240 0.000 1.041 127 V CA 0.348 62.784 62.300 0.227 0.000 1.016 127 V CB 0.430 32.237 31.823 -0.027 0.000 0.984 127 V HN 0.446 8.836 8.190 0.335 0.000 0.478 128 V N 6.201 126.189 119.914 0.124 0.000 2.465 128 V HA 0.391 nan 4.120 nan 0.000 0.279 128 V C -0.096 176.096 176.094 0.164 0.000 1.045 128 V CA 0.302 62.595 62.300 -0.012 0.000 0.938 128 V CB 0.085 31.791 31.823 -0.195 0.000 0.986 128 V HN 0.309 8.570 8.190 0.120 0.000 0.467 129 F N 1.734 121.634 119.950 -0.082 0.000 2.915 129 F HA 0.532 nan 4.527 nan 0.000 0.347 129 F C -1.796 173.867 175.800 -0.228 0.000 1.104 129 F CA -1.511 56.457 58.000 -0.053 0.000 1.126 129 F CB 2.537 41.473 39.000 -0.107 0.000 1.145 129 F HN 0.710 8.785 8.300 -0.376 0.000 0.541 130 G N -1.764 106.557 108.800 -0.799 0.000 2.495 130 G HA2 0.314 nan 3.960 nan 0.000 0.294 130 G HA3 0.314 nan 3.960 nan 0.000 0.294 130 G C -3.345 171.061 174.900 -0.824 0.000 1.397 130 G CA 0.558 44.956 45.100 -1.170 0.000 0.790 130 G HN -0.778 7.093 8.290 -0.698 0.000 0.486 131 K N -1.732 118.268 120.400 -0.667 0.000 2.523 131 K HA 0.628 nan 4.320 nan 0.000 0.257 131 K C -1.159 175.383 176.600 -0.096 0.000 0.932 131 K CA -1.517 54.621 56.287 -0.248 0.000 0.812 131 K CB 4.571 37.041 32.500 -0.050 0.000 1.326 131 K HN 0.363 8.158 8.250 -0.758 0.000 0.433 132 V N 6.808 126.723 119.914 0.002 0.000 2.509 132 V HA -0.250 nan 4.120 nan 0.000 0.297 132 V C -0.562 175.477 176.094 -0.092 0.000 1.014 132 V CA 1.891 64.149 62.300 -0.069 0.000 1.127 132 V CB -1.022 30.754 31.823 -0.077 0.000 0.925 132 V HN 0.529 8.610 8.190 0.003 0.110 0.480 133 K N 7.253 127.575 120.400 -0.130 0.000 2.190 133 K HA 0.042 nan 4.320 nan 0.000 0.202 133 K C 0.153 176.700 176.600 -0.088 0.000 1.045 133 K CA 0.830 57.068 56.287 -0.082 0.000 0.976 133 K CB 1.482 33.942 32.500 -0.066 0.000 0.849 133 K HN 0.798 8.803 8.250 -0.208 0.119 0.468 134 E N -3.708 116.413 120.200 -0.133 0.000 2.408 134 E HA 0.192 nan 4.350 nan 0.000 0.275 134 E C -1.004 175.513 176.600 -0.137 0.000 0.935 134 E CA -0.580 55.757 56.400 -0.104 0.000 0.775 134 E CB 2.887 32.539 29.700 -0.080 0.000 1.277 134 E HN -0.553 7.690 8.360 -0.196 0.000 0.455 135 G N 1.435 110.180 108.800 -0.092 0.000 2.142 135 G HA2 -0.323 nan 3.960 nan 0.000 0.225 135 G HA3 -0.323 nan 3.960 nan 0.000 0.225 135 G C 0.119 174.973 174.900 -0.077 0.000 1.015 135 G CA 0.550 45.600 45.100 -0.083 0.000 0.716 135 G HN 0.570 8.820 8.290 -0.068 0.000 0.508 136 M N 0.325 119.889 119.600 -0.061 0.000 2.159 136 M HA -0.330 nan 4.480 nan 0.000 0.263 136 M C 0.335 176.623 176.300 -0.021 0.000 1.063 136 M CA 2.246 57.523 55.300 -0.039 0.000 1.110 136 M CB -0.493 32.092 32.600 -0.025 0.000 1.374 136 M HN 0.112 8.367 8.290 -0.058 0.000 0.411 137 N N -1.011 117.678 118.700 -0.018 0.000 2.192 137 N HA -0.304 nan 4.740 nan 0.000 0.188 137 N C 1.862 177.371 175.510 -0.003 0.000 1.013 137 N CA 2.979 56.024 53.050 -0.009 0.000 0.863 137 N CB -1.554 36.928 38.487 -0.008 0.000 0.990 137 N HN 0.372 8.739 8.380 -0.022 0.000 0.430 138 I N -1.136 119.430 120.570 -0.006 0.000 2.353 138 I HA -0.183 nan 4.170 nan 0.000 0.248 138 I C 1.725 177.845 176.117 0.005 0.000 1.119 138 I CA 2.074 63.379 61.300 0.008 0.000 1.417 138 I CB -1.170 36.834 38.000 0.007 0.000 1.078 138 I HN -0.263 7.770 8.210 -0.019 0.165 0.421 139 V N 1.080 120.988 119.914 -0.010 0.000 2.358 139 V HA -0.490 nan 4.120 nan 0.000 0.246 139 V C 2.080 178.169 176.094 -0.008 0.000 1.047 139 V CA 4.505 66.796 62.300 -0.015 0.000 1.035 139 V CB -0.889 30.936 31.823 0.003 0.000 0.658 139 V HN -0.280 7.806 8.190 -0.018 0.093 0.452 140 E N -0.702 119.496 120.200 -0.004 0.000 2.058 140 E HA -0.465 nan 4.350 nan 0.000 0.194 140 E C 2.179 178.769 176.600 -0.017 0.000 0.997 140 E CA 3.312 59.707 56.400 -0.008 0.000 0.801 140 E CB -0.352 29.344 29.700 -0.007 0.000 0.746 140 E HN 0.120 8.478 8.360 -0.004 0.000 0.450 141 A N -1.527 121.296 122.820 0.004 0.000 1.908 141 A HA -0.285 nan 4.320 nan 0.000 0.218 141 A C 2.438 180.071 177.584 0.081 0.000 1.181 141 A CA 2.888 54.942 52.037 0.029 0.000 0.627 141 A CB -0.642 18.409 19.000 0.085 0.000 0.818 141 A HN -0.016 8.140 8.150 0.009 0.000 0.445 142 M N -1.300 118.362 119.600 0.104 0.000 2.117 142 M HA -0.487 nan 4.480 nan 0.000 0.262 142 M C 2.388 178.748 176.300 0.100 0.000 1.065 142 M CA 4.189 59.593 55.300 0.172 0.000 1.114 142 M CB -0.289 32.297 32.600 -0.022 0.000 1.361 142 M HN -0.083 8.153 8.290 0.050 0.084 0.408 143 E N -1.330 118.866 120.200 -0.006 0.000 2.136 143 E HA -0.438 nan 4.350 nan 0.000 0.202 143 E C 2.446 178.991 176.600 -0.092 0.000 1.019 143 E CA 3.713 60.095 56.400 -0.031 0.000 0.819 143 E CB -0.720 28.962 29.700 -0.030 0.000 0.739 143 E HN -0.126 8.227 8.360 -0.011 0.000 0.458 144 R N -2.846 117.508 120.500 -0.243 0.000 2.170 144 R HA -0.255 nan 4.340 nan 0.000 0.242 144 R C 1.901 177.903 176.300 -0.497 0.000 1.145 144 R CA 2.229 58.073 56.100 -0.427 0.000 0.984 144 R CB -0.151 29.747 30.300 -0.670 0.000 0.869 144 R HN -0.490 7.623 8.270 -0.223 0.023 0.455 145 F N -3.668 116.283 119.950 0.001 0.000 2.797 145 F HA 0.061 nan 4.527 nan 0.000 0.302 145 F C -0.573 175.236 175.800 0.014 0.000 1.130 145 F CA 0.544 58.548 58.000 0.008 0.000 1.387 145 F CB -0.360 38.645 39.000 0.008 0.000 1.107 145 F HN -0.282 7.837 8.300 -0.225 0.046 0.577 146 G N -1.871 106.980 108.800 0.085 0.000 2.583 146 G HA2 0.421 nan 3.960 nan 0.000 0.280 146 G HA3 0.421 nan 3.960 nan 0.000 0.280 146 G C -1.510 173.419 174.900 0.048 0.000 1.376 146 G CA -1.173 43.971 45.100 0.073 0.000 1.043 146 G HN -0.424 7.795 8.290 0.012 0.078 0.538 147 S N -2.598 113.131 115.700 0.048 0.000 2.615 147 S HA 0.208 nan 4.470 nan 0.000 0.269 147 S C 0.873 175.501 174.600 0.046 0.000 1.161 147 S CA -0.506 57.718 58.200 0.041 0.000 0.817 147 S CB 2.996 66.222 63.200 0.044 0.000 1.131 147 S HN -0.385 7.956 8.310 0.052 0.000 0.467 148 R N 1.683 122.206 120.500 0.038 0.000 2.152 148 R HA -0.233 nan 4.340 nan 0.000 0.232 148 R C -0.641 175.687 176.300 0.046 0.000 1.117 148 R CA 2.811 58.935 56.100 0.040 0.000 0.981 148 R CB -0.130 30.182 30.300 0.020 0.000 0.870 148 R HN 0.683 8.971 8.270 0.029 0.000 0.451 149 N N -5.869 112.856 118.700 0.042 0.000 2.412 149 N HA -0.024 nan 4.740 nan 0.000 0.184 149 N C 0.300 175.843 175.510 0.054 0.000 1.101 149 N CA -0.039 53.038 53.050 0.044 0.000 0.881 149 N CB -0.452 38.057 38.487 0.037 0.000 0.969 149 N HN -0.409 7.969 8.380 0.039 0.026 0.459 150 G N -0.815 108.018 108.800 0.056 0.000 2.234 150 G HA2 -0.402 nan 3.960 nan 0.000 0.235 150 G HA3 -0.402 nan 3.960 nan 0.000 0.235 150 G C -0.674 174.258 174.900 0.054 0.000 0.997 150 G CA -0.027 45.102 45.100 0.049 0.000 0.623 150 G HN -0.057 8.067 8.290 0.056 0.200 0.514 151 K N 3.256 123.693 120.400 0.062 0.000 2.451 151 K HA -0.024 nan 4.320 nan 0.000 0.280 151 K C -0.837 175.812 176.600 0.082 0.000 1.020 151 K CA 0.646 56.976 56.287 0.071 0.000 1.008 151 K CB 0.293 32.830 32.500 0.063 0.000 0.917 151 K HN -0.444 8.091 8.250 0.057 -0.251 0.478 152 T N -1.245 113.366 114.554 0.096 0.000 2.868 152 T HA 0.156 nan 4.350 nan 0.000 0.292 152 T C -0.157 174.612 174.700 0.115 0.000 1.028 152 T CA -1.015 61.156 62.100 0.118 0.000 1.059 152 T CB 1.024 69.963 68.868 0.119 0.000 0.991 152 T HN -0.180 8.118 8.240 0.097 0.000 0.531 153 S N 0.329 116.123 115.700 0.157 0.000 2.505 153 S HA -0.042 nan 4.470 nan 0.000 0.216 153 S C -0.428 174.229 174.600 0.095 0.000 1.018 153 S CA 1.161 59.444 58.200 0.139 0.000 0.911 153 S CB 0.882 64.195 63.200 0.187 0.000 0.818 153 S HN 0.522 8.968 8.310 0.227 0.000 0.497 154 K N -0.345 120.077 120.400 0.037 0.000 2.443 154 K HA 0.349 nan 4.320 nan 0.000 0.251 154 K C -2.109 174.441 176.600 -0.083 0.000 0.972 154 K CA -1.779 54.453 56.287 -0.092 0.000 0.833 154 K CB 2.853 35.152 32.500 -0.336 0.000 1.317 154 K HN -0.717 7.574 8.250 0.067 0.000 0.441 155 K N 3.543 123.902 120.400 -0.069 0.000 2.262 155 K HA -0.018 nan 4.320 nan 0.000 0.288 155 K C -0.688 175.891 176.600 -0.034 0.000 1.090 155 K CA -0.321 55.953 56.287 -0.021 0.000 0.918 155 K CB 0.155 32.648 32.500 -0.011 0.000 1.139 155 K HN -0.031 8.447 8.250 -0.078 -0.275 0.462 156 I N 8.183 128.760 120.570 0.011 0.000 2.337 156 I HA 0.216 nan 4.170 nan 0.000 0.291 156 I C -0.921 175.293 176.117 0.162 0.000 1.046 156 I CA -1.386 59.937 61.300 0.039 0.000 1.324 156 I CB -1.412 36.626 38.000 0.063 0.000 1.409 156 I HN 0.022 8.263 8.210 0.051 0.000 0.494 157 T N 9.232 123.862 114.554 0.127 0.000 2.893 157 T HA 0.645 nan 4.350 nan 0.000 0.291 157 T C -1.044 173.740 174.700 0.140 0.000 1.028 157 T CA -0.888 61.293 62.100 0.136 0.000 0.995 157 T CB 3.159 72.065 68.868 0.063 0.000 1.051 157 T HN 0.790 9.074 8.240 0.073 0.000 0.470 158 I N 3.930 124.551 120.570 0.085 0.000 2.260 158 I HA 0.171 nan 4.170 nan 0.000 0.297 158 I C -0.614 175.504 176.117 0.003 0.000 1.143 158 I CA -0.334 60.958 61.300 -0.014 0.000 1.271 158 I CB -1.016 36.807 38.000 -0.294 0.000 1.461 158 I HN 0.718 8.967 8.210 0.064 0.000 0.530 159 A N 8.844 131.695 122.820 0.052 0.000 1.898 159 A HA -0.240 nan 4.320 nan 0.000 0.216 159 A C -0.849 176.770 177.584 0.058 0.000 1.181 159 A CA 3.016 55.084 52.037 0.052 0.000 0.620 159 A CB 0.342 19.381 19.000 0.066 0.000 0.819 159 A HN 0.941 9.138 8.150 0.079 0.000 0.442 160 D N -7.126 113.333 120.400 0.097 0.000 2.583 160 D HA 0.381 nan 4.640 nan 0.000 0.248 160 D C -2.721 173.635 176.300 0.094 0.000 1.209 160 D CA -1.215 52.855 54.000 0.117 0.000 0.848 160 D CB 3.577 44.502 40.800 0.208 0.000 1.431 160 D HN -0.723 7.724 8.370 0.128 0.000 0.436 161 C N -1.637 117.616 119.300 -0.078 0.000 3.303 161 C HA 0.838 nan 4.460 nan 0.000 0.340 161 C C -1.441 173.182 174.990 -0.611 0.000 1.274 161 C CA -2.189 56.563 59.018 -0.442 0.000 1.234 161 C CB 3.544 31.221 27.740 -0.105 0.000 1.532 161 C HN 0.242 8.455 8.230 -0.028 0.000 0.483 162 G N -1.109 107.089 108.800 -1.003 0.000 2.321 162 G HA2 0.140 nan 3.960 nan 0.000 0.296 162 G HA3 0.140 nan 3.960 nan 0.000 0.296 162 G C -3.509 171.195 174.900 -0.327 0.000 1.287 162 G CA 0.563 45.377 45.100 -0.477 0.000 0.846 162 G HN -0.243 7.234 8.290 -1.356 0.000 0.508 163 Q N -0.983 118.813 119.800 -0.007 0.000 2.205 163 Q HA 0.737 nan 4.340 nan 0.000 0.249 163 Q C -0.984 175.162 176.000 0.242 0.000 0.948 163 Q CA -0.126 55.735 55.803 0.097 0.000 0.895 163 Q CB 1.373 30.139 28.738 0.046 0.000 1.249 163 Q HN 0.194 8.478 8.270 0.024 0.000 0.458 164 L N 2.820 124.173 121.223 0.216 0.000 2.588 164 L HA 0.341 nan 4.340 nan 0.000 0.194 164 L C -0.089 176.840 176.870 0.098 0.000 1.070 164 L CA 0.454 55.401 54.840 0.179 0.000 0.852 164 L CB 2.388 44.553 42.059 0.177 0.000 1.199 164 L HN 0.452 8.783 8.230 0.168 0.000 0.486 165 E N 0.000 120.250 120.200 0.084 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.433 56.400 0.055 0.000 0.976 165 E CB 0.000 29.727 29.700 0.044 0.000 0.812 165 E HN 0.000 8.418 8.360 0.097 0.000 0.440