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 3izr_1_R DATA FIRST_RESID 1 DATA SEQUENCE MGIDLVAGGR NKRTKRVAPK SDDVYLKLLV KLYRFLVRRT KSKFNAVILK DATA SEQUENCE RLFMSKTNRP PLSMRRLSNF MKGKEEKNIA VVVGTITDDM RIQEVPAMKV DATA SEQUENCE TALRFTETAR ARIINAGGEC LTFDQLALRA PTGENTILLR GPKNAREAVR DATA SEQUENCE HFGKAPGVPH SHT 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 G N 0.554 109.352 108.800 -0.004 0.000 2.712 2 G HA2 0.380 4.340 3.960 -0.000 0.000 0.258 2 G HA3 0.380 4.340 3.960 -0.000 0.000 0.258 2 G C 0.316 175.213 174.900 -0.004 0.000 1.241 2 G CA -0.151 44.947 45.100 -0.004 0.000 0.923 2 G HN 0.481 nan 8.290 nan 0.000 0.548 3 I N -0.470 120.097 120.570 -0.004 0.000 3.718 3 I HA 0.059 4.229 4.170 -0.000 0.000 0.297 3 I C 2.205 178.319 176.117 -0.005 0.000 1.220 3 I CA 0.463 61.760 61.300 -0.005 0.000 1.381 3 I CB -0.053 37.944 38.000 -0.004 0.000 1.238 3 I HN 0.649 nan 8.210 nan 0.000 0.448 4 D N 2.698 123.095 120.400 -0.005 0.000 2.204 4 D HA -0.288 4.352 4.640 -0.000 0.000 0.189 4 D C 2.059 178.356 176.300 -0.006 0.000 1.006 4 D CA 1.645 55.642 54.000 -0.005 0.000 0.855 4 D CB -0.763 40.034 40.800 -0.005 0.000 0.946 4 D HN 0.327 nan 8.370 nan 0.000 0.448 5 L N 0.604 121.823 121.223 -0.005 0.000 2.131 5 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 5 L C 2.903 179.769 176.870 -0.006 0.000 1.092 5 L CA 0.665 55.502 54.840 -0.006 0.000 0.759 5 L CB -0.198 41.858 42.059 -0.005 0.000 0.903 5 L HN 0.005 nan 8.230 nan 0.000 0.435 6 V N -0.300 119.610 119.914 -0.006 0.000 2.343 6 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 6 V C 2.743 178.832 176.094 -0.007 0.000 1.051 6 V CA 1.670 63.966 62.300 -0.006 0.000 1.036 6 V CB -1.129 30.690 31.823 -0.006 0.000 0.654 6 V HN 0.478 nan 8.190 nan 0.000 0.451 7 A N 0.993 123.809 122.820 -0.007 0.000 1.978 7 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 7 A C 2.400 179.979 177.584 -0.008 0.000 1.170 7 A CA 1.898 53.931 52.037 -0.007 0.000 0.636 7 A CB -1.195 17.801 19.000 -0.007 0.000 0.810 7 A HN 0.548 nan 8.150 nan 0.000 0.448 8 G N -0.708 108.087 108.800 -0.007 0.000 2.448 8 G HA2 0.055 4.015 3.960 -0.000 0.000 0.219 8 G HA3 0.055 4.015 3.960 -0.000 0.000 0.219 8 G C 1.368 176.263 174.900 -0.008 0.000 1.127 8 G CA 1.103 46.199 45.100 -0.008 0.000 0.766 8 G HN 0.715 nan 8.290 nan 0.000 0.552 9 G N 0.365 109.160 108.800 -0.008 0.000 2.650 9 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.214 9 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.214 9 G C 1.569 176.463 174.900 -0.010 0.000 1.136 9 G CA 0.614 45.709 45.100 -0.009 0.000 0.789 9 G HN 0.600 nan 8.290 nan 0.000 0.536 10 R N -0.062 120.432 120.500 -0.009 0.000 2.466 10 R HA 0.241 4.581 4.340 -0.000 0.000 0.279 10 R C 0.788 177.082 176.300 -0.010 0.000 0.976 10 R CA -0.454 55.641 56.100 -0.010 0.000 1.081 10 R CB -0.426 29.868 30.300 -0.009 0.000 1.215 10 R HN 0.170 nan 8.270 nan 0.000 0.546 11 N N 0.767 119.461 118.700 -0.010 0.000 2.271 11 N HA -0.006 4.734 4.740 -0.000 0.000 0.276 11 N C -0.282 175.221 175.510 -0.012 0.000 1.292 11 N CA 0.118 53.162 53.050 -0.011 0.000 0.934 11 N CB 0.490 38.970 38.487 -0.010 0.000 1.037 11 N HN 0.011 nan 8.380 nan 0.000 0.483 12 K N 0.136 120.528 120.400 -0.012 0.000 2.760 12 K HA 0.302 4.622 4.320 -0.000 0.000 0.285 12 K C -0.259 176.332 176.600 -0.014 0.000 1.016 12 K CA -0.031 56.248 56.287 -0.013 0.000 1.087 12 K CB 0.326 32.818 32.500 -0.013 0.000 1.427 12 K HN 0.570 nan 8.250 nan 0.000 0.524 13 R N -0.737 119.753 120.500 -0.016 0.000 2.398 13 R HA 0.019 4.359 4.340 -0.000 0.000 0.121 13 R C -0.466 175.819 176.300 -0.024 0.000 0.817 13 R CA 0.403 56.490 56.100 -0.021 0.000 0.778 13 R CB -1.344 28.943 30.300 -0.021 0.000 1.120 13 R HN 0.711 nan 8.270 nan 0.000 0.611 14 T N 0.084 114.627 114.554 -0.018 0.000 2.698 14 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 14 T C 1.048 175.731 174.700 -0.028 0.000 1.044 14 T CA 1.076 63.167 62.100 -0.016 0.000 1.149 14 T CB -0.172 68.694 68.868 -0.002 0.000 0.864 14 T HN 0.389 nan 8.240 nan 0.000 0.419 15 K N -0.075 120.310 120.400 -0.024 0.000 3.507 15 K HA -0.181 4.139 4.320 -0.000 0.000 0.287 15 K C 0.366 176.876 176.600 -0.150 0.000 0.922 15 K CA 1.121 57.374 56.287 -0.056 0.000 1.216 15 K CB -1.129 31.338 32.500 -0.055 0.000 1.428 15 K HN 0.255 nan 8.250 nan 0.000 0.453 16 R N 0.887 121.271 120.500 -0.194 0.000 2.401 16 R HA 0.215 4.555 4.340 -0.000 0.000 0.299 16 R C -0.579 175.235 176.300 -0.809 0.000 1.064 16 R CA 0.031 55.935 56.100 -0.326 0.000 1.000 16 R CB 0.713 30.897 30.300 -0.194 0.000 0.973 16 R HN 0.018 nan 8.270 nan 0.000 0.438 17 V N 4.661 124.025 119.914 -0.916 0.000 2.529 17 V HA 0.036 4.156 4.120 -0.000 0.000 0.292 17 V C 0.796 176.651 176.094 -0.399 0.000 1.028 17 V CA -0.122 61.603 62.300 -0.958 0.000 1.074 17 V CB 0.677 32.217 31.823 -0.471 0.000 0.958 17 V HN 0.937 nan 8.190 nan 0.000 0.481 18 A N 8.483 131.182 122.820 -0.202 0.000 2.555 18 A HA 0.354 4.674 4.320 -0.000 0.000 0.233 18 A C -1.924 175.635 177.584 -0.042 0.000 1.060 18 A CA -0.835 51.172 52.037 -0.051 0.000 0.759 18 A CB -0.490 18.545 19.000 0.059 0.000 0.995 18 A HN 0.765 nan 8.150 nan 0.000 0.506 19 P HA 0.193 nan 4.420 nan 0.000 0.260 19 P C -0.799 176.500 177.300 -0.002 0.000 1.207 19 P CA 0.209 63.297 63.100 -0.020 0.000 0.780 19 P CB -0.306 31.384 31.700 -0.016 0.000 0.789 20 K N 0.668 121.067 120.400 -0.001 0.000 7.548 20 K HA -0.059 4.261 4.320 -0.000 0.000 0.614 20 K C -0.435 176.185 176.600 0.032 0.000 2.594 20 K CA 0.635 56.928 56.287 0.011 0.000 1.990 20 K CB -1.513 30.992 32.500 0.010 0.000 2.036 20 K HN 0.624 nan 8.250 nan 0.000 0.281 21 S N 0.915 116.639 115.700 0.039 0.000 2.640 21 S HA 0.295 4.765 4.470 -0.000 0.000 0.320 21 S C 0.169 174.782 174.600 0.022 0.000 1.097 21 S CA -0.972 57.257 58.200 0.048 0.000 1.092 21 S CB 1.752 64.999 63.200 0.078 0.000 0.988 21 S HN 0.477 nan 8.310 nan 0.000 0.470 22 D N 1.946 122.356 120.400 0.018 0.000 2.097 22 D HA -0.067 4.572 4.640 -0.000 0.000 0.195 22 D C 0.309 176.605 176.300 -0.007 0.000 0.989 22 D CA 1.323 55.326 54.000 0.004 0.000 0.827 22 D CB -0.211 40.596 40.800 0.012 0.000 0.966 22 D HN 0.752 nan 8.370 nan 0.000 0.456 23 D N -0.336 120.073 120.400 0.016 0.000 2.412 23 D HA -0.042 4.598 4.640 -0.000 0.000 0.257 23 D C 1.226 177.494 176.300 -0.053 0.000 1.217 23 D CA -0.018 53.988 54.000 0.011 0.000 0.897 23 D CB 1.099 41.947 40.800 0.080 0.000 1.132 23 D HN -0.223 nan 8.370 nan 0.000 0.493 24 V N 4.495 124.279 119.914 -0.216 0.000 2.427 24 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 24 V C 1.607 177.493 176.094 -0.346 0.000 1.051 24 V CA 1.497 63.576 62.300 -0.369 0.000 1.048 24 V CB -0.957 30.556 31.823 -0.518 0.000 0.666 24 V HN 0.681 nan 8.190 nan 0.000 0.456 25 Y N -0.725 119.597 120.300 0.037 0.000 2.200 25 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 25 Y C 2.338 178.265 175.900 0.046 0.000 1.137 25 Y CA 1.229 59.352 58.100 0.037 0.000 1.163 25 Y CB -0.269 38.214 38.460 0.038 0.000 0.988 25 Y HN 0.198 nan 8.280 nan 0.000 0.518 26 L N 0.876 122.198 121.223 0.165 0.000 2.083 26 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 26 L C 2.240 179.160 176.870 0.084 0.000 1.083 26 L CA 1.784 56.697 54.840 0.122 0.000 0.752 26 L CB -0.562 41.566 42.059 0.115 0.000 0.899 26 L HN -0.024 nan 8.230 nan 0.000 0.433 27 K N -0.091 120.339 120.400 0.050 0.000 2.097 27 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 27 K C 1.993 178.620 176.600 0.045 0.000 1.049 27 K CA 2.110 58.425 56.287 0.047 0.000 0.933 27 K CB -0.649 31.850 32.500 -0.002 0.000 0.717 27 K HN 0.502 nan 8.250 nan 0.000 0.442 28 L N -0.854 120.382 121.223 0.021 0.000 2.072 28 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 28 L C 2.079 178.944 176.870 -0.008 0.000 1.079 28 L CA 1.384 56.236 54.840 0.020 0.000 0.752 28 L CB -1.305 40.773 42.059 0.032 0.000 0.906 28 L HN 0.089 nan 8.230 nan 0.000 0.436 29 L N 0.800 122.018 121.223 -0.009 0.000 2.042 29 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 29 L C 2.583 179.342 176.870 -0.185 0.000 1.076 29 L CA 2.171 56.943 54.840 -0.114 0.000 0.749 29 L CB -0.744 41.317 42.059 0.005 0.000 0.893 29 L HN 0.348 nan 8.230 nan 0.000 0.432 30 V N -2.998 116.904 119.914 -0.019 0.000 2.490 30 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 30 V C 2.534 178.613 176.094 -0.024 0.000 1.061 30 V CA 1.959 64.233 62.300 -0.044 0.000 1.064 30 V CB -1.156 30.665 31.823 -0.004 0.000 0.670 30 V HN 0.468 nan 8.190 nan 0.000 0.461 31 K N -0.141 120.296 120.400 0.061 0.000 2.097 31 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 31 K C 2.220 178.842 176.600 0.037 0.000 1.050 31 K CA 1.667 58.013 56.287 0.097 0.000 0.938 31 K CB -0.279 32.277 32.500 0.092 0.000 0.718 31 K HN 0.512 nan 8.250 nan 0.000 0.442 32 L N 0.262 121.420 121.223 -0.108 0.000 2.046 32 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 32 L C 1.897 178.706 176.870 -0.101 0.000 1.077 32 L CA 1.435 56.179 54.840 -0.161 0.000 0.747 32 L CB -0.279 41.555 42.059 -0.376 0.000 0.896 32 L HN 0.307 nan 8.230 nan 0.000 0.432 33 Y N -0.583 119.713 120.300 -0.007 0.000 2.151 33 Y HA -0.362 4.188 4.550 -0.000 0.000 0.284 33 Y C 2.815 178.730 175.900 0.025 0.000 1.166 33 Y CA 1.594 59.678 58.100 -0.027 0.000 1.163 33 Y CB -0.366 38.017 38.460 -0.129 0.000 0.974 33 Y HN 0.166 nan 8.280 nan 0.000 0.511 34 R N -0.531 120.078 120.500 0.182 0.000 2.148 34 R HA -0.163 4.176 4.340 -0.000 0.000 0.227 34 R C 1.942 178.339 176.300 0.162 0.000 1.103 34 R CA 1.059 57.241 56.100 0.136 0.000 0.983 34 R CB -0.389 29.968 30.300 0.095 0.000 0.874 34 R HN 0.230 nan 8.270 nan 0.000 0.451 35 F N 1.235 121.209 119.950 0.039 0.000 2.098 35 F HA -0.114 4.413 4.527 -0.000 0.000 0.294 35 F C 1.902 177.721 175.800 0.030 0.000 1.107 35 F CA 1.333 59.348 58.000 0.025 0.000 1.234 35 F CB -0.676 38.329 39.000 0.008 0.000 1.002 35 F HN 0.050 nan 8.300 nan 0.000 0.472 36 L N -1.533 119.830 121.223 0.234 0.000 2.056 36 L HA -0.075 4.264 4.340 -0.000 0.000 0.207 36 L C 2.075 179.031 176.870 0.144 0.000 1.078 36 L CA 1.441 56.365 54.840 0.141 0.000 0.749 36 L CB -1.823 40.295 42.059 0.099 0.000 0.901 36 L HN -0.091 nan 8.230 nan 0.000 0.433 37 V N 1.516 121.524 119.914 0.156 0.000 2.278 37 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 37 V C 2.983 179.133 176.094 0.092 0.000 1.062 37 V CA 2.713 65.080 62.300 0.113 0.000 1.038 37 V CB -1.000 30.880 31.823 0.094 0.000 0.646 37 V HN 0.774 nan 8.190 nan 0.000 0.447 38 R N 0.198 120.760 120.500 0.103 0.000 2.310 38 R HA 0.088 4.428 4.340 -0.000 0.000 0.202 38 R C 1.487 177.844 176.300 0.095 0.000 0.933 38 R CA 0.431 56.582 56.100 0.084 0.000 1.054 38 R CB -0.123 30.222 30.300 0.075 0.000 0.985 38 R HN 0.412 nan 8.270 nan 0.000 0.489 39 R N 0.208 120.775 120.500 0.113 0.000 2.543 39 R HA 0.197 4.536 4.340 -0.000 0.000 0.323 39 R C -0.080 176.260 176.300 0.067 0.000 1.002 39 R CA 0.023 56.181 56.100 0.096 0.000 1.106 39 R CB 1.244 31.617 30.300 0.122 0.000 1.280 39 R HN 0.088 nan 8.270 nan 0.000 0.549 40 T N -0.917 113.677 114.554 0.067 0.000 2.584 40 T HA 0.165 4.514 4.350 -0.000 0.000 0.273 40 T C -0.307 174.426 174.700 0.056 0.000 0.978 40 T CA -0.523 61.610 62.100 0.055 0.000 1.159 40 T CB 1.517 70.415 68.868 0.050 0.000 1.556 40 T HN -0.056 nan 8.240 nan 0.000 0.472 41 K N 0.668 121.102 120.400 0.058 0.000 2.404 41 K HA 0.275 4.595 4.320 -0.000 0.000 0.194 41 K C 0.282 176.930 176.600 0.081 0.000 1.023 41 K CA 0.049 56.373 56.287 0.061 0.000 1.094 41 K CB 0.017 32.553 32.500 0.060 0.000 0.841 41 K HN 0.284 nan 8.250 nan 0.000 0.523 42 S N 1.427 117.182 115.700 0.092 0.000 2.701 42 S HA 0.138 4.608 4.470 -0.000 0.000 0.317 42 S C 0.617 175.283 174.600 0.111 0.000 1.149 42 S CA -0.268 58.010 58.200 0.130 0.000 1.052 42 S CB 0.318 63.593 63.200 0.125 0.000 1.257 42 S HN 0.229 nan 8.310 nan 0.000 0.532 43 K N 3.026 123.487 120.400 0.101 0.000 2.097 43 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 43 K C 1.088 177.670 176.600 -0.030 0.000 1.049 43 K CA 1.481 57.760 56.287 -0.013 0.000 0.933 43 K CB -0.174 32.251 32.500 -0.125 0.000 0.717 43 K HN 0.578 nan 8.250 nan 0.000 0.442 44 F N 2.086 121.998 119.950 -0.064 0.000 2.102 44 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 44 F C 2.129 177.812 175.800 -0.196 0.000 1.105 44 F CA 1.152 59.094 58.000 -0.096 0.000 1.239 44 F CB -0.441 38.527 39.000 -0.053 0.000 0.991 44 F HN 0.045 nan 8.300 nan 0.000 0.474 45 N N 0.284 118.998 118.700 0.023 0.000 2.223 45 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 45 N C 1.905 177.135 175.510 -0.466 0.000 1.016 45 N CA 1.255 54.126 53.050 -0.298 0.000 0.863 45 N CB -0.682 37.787 38.487 -0.030 0.000 0.983 45 N HN 0.279 nan 8.380 nan 0.000 0.429 46 A N 0.338 123.043 122.820 -0.192 0.000 1.969 46 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 46 A C 2.405 179.868 177.584 -0.202 0.000 1.169 46 A CA 0.973 52.910 52.037 -0.167 0.000 0.635 46 A CB -0.440 18.519 19.000 -0.067 0.000 0.810 46 A HN 0.108 nan 8.150 nan 0.000 0.445 47 V N 0.202 120.000 119.914 -0.194 0.000 2.379 47 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 47 V C 2.377 178.331 176.094 -0.234 0.000 1.044 47 V CA 1.793 63.987 62.300 -0.176 0.000 1.036 47 V CB -0.694 31.043 31.823 -0.144 0.000 0.664 47 V HN 0.572 nan 8.190 nan 0.000 0.453 48 I N 0.033 120.393 120.570 -0.349 0.000 2.208 48 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 48 I C 2.479 178.286 176.117 -0.516 0.000 1.097 48 I CA 1.505 62.528 61.300 -0.462 0.000 1.363 48 I CB -0.536 37.017 38.000 -0.745 0.000 1.051 48 I HN 0.338 nan 8.210 nan 0.000 0.413 49 L N 1.318 122.131 121.223 -0.684 0.000 2.013 49 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 49 L C 2.315 178.880 176.870 -0.509 0.000 1.073 49 L CA 2.046 56.522 54.840 -0.607 0.000 0.753 49 L CB -0.640 41.135 42.059 -0.472 0.000 0.890 49 L HN 0.014 nan 8.230 nan 0.000 0.432 50 K N -0.465 119.794 120.400 -0.235 0.000 2.057 50 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 50 K C 1.980 178.588 176.600 0.013 0.000 1.050 50 K CA 1.218 57.501 56.287 -0.007 0.000 0.935 50 K CB -0.188 32.323 32.500 0.017 0.000 0.715 50 K HN 0.223 nan 8.250 nan 0.000 0.439 51 R N 0.102 120.559 120.500 -0.072 0.000 2.275 51 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 51 R C 1.484 177.768 176.300 -0.026 0.000 0.989 51 R CA 0.618 56.696 56.100 -0.037 0.000 1.016 51 R CB -0.134 30.132 30.300 -0.057 0.000 0.918 51 R HN 0.241 nan 8.270 nan 0.000 0.473 52 L N -0.562 120.617 121.223 -0.074 0.000 2.693 52 L HA 0.179 4.519 4.340 -0.000 0.000 0.235 52 L C 0.937 177.846 176.870 0.065 0.000 1.127 52 L CA -0.164 54.661 54.840 -0.024 0.000 0.914 52 L CB -0.006 42.017 42.059 -0.059 0.000 1.193 52 L HN -0.077 nan 8.230 nan 0.000 0.502 53 F N 0.132 120.089 119.950 0.011 0.000 2.044 53 F HA -0.067 4.460 4.527 -0.000 0.000 0.286 53 F C 2.326 178.131 175.800 0.009 0.000 1.173 53 F CA 1.203 59.212 58.000 0.015 0.000 1.141 53 F CB -0.747 38.258 39.000 0.009 0.000 1.012 53 F HN -0.075 nan 8.300 nan 0.000 0.482 54 M N -0.591 119.157 119.600 0.247 0.000 2.080 54 M HA -0.120 4.360 4.480 -0.000 0.000 0.260 54 M C 0.356 176.702 176.300 0.076 0.000 1.068 54 M CA 1.601 56.976 55.300 0.124 0.000 1.109 54 M CB -0.427 32.231 32.600 0.096 0.000 1.342 54 M HN -0.010 nan 8.290 nan 0.000 0.405 55 S N -2.199 113.541 115.700 0.067 0.000 2.615 55 S HA 0.304 4.774 4.470 -0.000 0.000 0.269 55 S C 0.219 174.844 174.600 0.042 0.000 1.161 55 S CA -0.938 57.290 58.200 0.047 0.000 0.817 55 S CB 1.917 65.139 63.200 0.037 0.000 1.131 55 S HN 0.109 nan 8.310 nan 0.000 0.467 56 K N 0.751 121.173 120.400 0.037 0.000 2.352 56 K HA 0.101 4.421 4.320 -0.000 0.000 0.194 56 K C 0.860 177.478 176.600 0.031 0.000 1.038 56 K CA 0.792 57.098 56.287 0.032 0.000 1.023 56 K CB -0.327 32.190 32.500 0.028 0.000 0.840 56 K HN 0.642 nan 8.250 nan 0.000 0.519 57 T N 1.432 116.008 114.554 0.036 0.000 3.163 57 T HA -0.015 4.335 4.350 -0.000 0.000 0.260 57 T C 1.032 175.748 174.700 0.026 0.000 1.156 57 T CA 0.730 62.854 62.100 0.039 0.000 1.072 57 T CB -0.080 68.815 68.868 0.046 0.000 0.937 57 T HN 0.209 nan 8.240 nan 0.000 0.528 58 N N 0.455 119.169 118.700 0.023 0.000 2.200 58 N HA 0.112 4.852 4.740 -0.000 0.000 0.233 58 N C 0.058 175.576 175.510 0.014 0.000 1.236 58 N CA -0.127 52.933 53.050 0.016 0.000 0.845 58 N CB 0.535 39.035 38.487 0.021 0.000 1.257 58 N HN 0.120 nan 8.380 nan 0.000 0.472 59 R N 1.797 122.309 120.500 0.020 0.000 2.370 59 R HA 0.216 4.556 4.340 -0.000 0.000 0.309 59 R C -2.228 174.078 176.300 0.011 0.000 1.059 59 R CA -0.960 55.152 56.100 0.020 0.000 0.981 59 R CB 0.704 31.020 30.300 0.027 0.000 0.972 59 R HN 0.215 nan 8.270 nan 0.000 0.437 60 P HA 0.265 nan 4.420 nan 0.000 0.301 60 P C -2.709 174.581 177.300 -0.017 0.000 1.348 60 P CA -2.353 60.743 63.100 -0.007 0.000 0.826 60 P CB 1.539 33.234 31.700 -0.008 0.000 0.945 61 P HA 0.168 nan 4.420 nan 0.000 0.267 61 P C -0.647 176.639 177.300 -0.024 0.000 1.209 61 P CA 0.025 63.113 63.100 -0.020 0.000 0.763 61 P CB 0.352 32.048 31.700 -0.007 0.000 0.816 62 L N 3.557 124.761 121.223 -0.032 0.000 2.333 62 L HA 0.475 4.815 4.340 -0.000 0.000 0.280 62 L C 0.117 176.989 176.870 0.004 0.000 1.004 62 L CA -0.270 54.559 54.840 -0.019 0.000 0.820 62 L CB 1.465 43.508 42.059 -0.026 0.000 1.247 62 L HN 0.383 nan 8.230 nan 0.000 0.416 63 S N 4.333 120.048 115.700 0.024 0.000 2.632 63 S HA 0.310 4.780 4.470 -0.000 0.000 0.271 63 S C 1.250 175.890 174.600 0.066 0.000 1.260 63 S CA -0.640 57.587 58.200 0.044 0.000 1.010 63 S CB 0.947 64.177 63.200 0.049 0.000 0.965 63 S HN 0.763 nan 8.310 nan 0.000 0.534 64 M N 0.723 120.364 119.600 0.068 0.000 2.202 64 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 64 M C 2.455 178.806 176.300 0.086 0.000 1.063 64 M CA 1.577 56.921 55.300 0.074 0.000 1.097 64 M CB -0.557 32.079 32.600 0.061 0.000 1.382 64 M HN 0.843 nan 8.290 nan 0.000 0.413 65 R N 0.349 120.906 120.500 0.095 0.000 2.081 65 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 65 R C 2.180 178.631 176.300 0.252 0.000 1.131 65 R CA 1.521 57.697 56.100 0.128 0.000 0.960 65 R CB -0.039 30.335 30.300 0.122 0.000 0.856 65 R HN 0.055 nan 8.270 nan 0.000 0.436 66 R N 0.338 120.980 120.500 0.237 0.000 2.240 66 R HA 0.088 4.428 4.340 -0.000 0.000 0.203 66 R C 1.932 178.417 176.300 0.310 0.000 1.011 66 R CA 0.624 56.887 56.100 0.271 0.000 1.007 66 R CB -0.361 29.959 30.300 0.033 0.000 0.911 66 R HN 0.293 nan 8.270 nan 0.000 0.468 67 L N -0.868 120.483 121.223 0.213 0.000 2.023 67 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 67 L C 2.075 179.059 176.870 0.190 0.000 1.073 67 L CA 1.583 56.534 54.840 0.185 0.000 0.745 67 L CB -0.456 41.668 42.059 0.108 0.000 0.900 67 L HN 0.244 nan 8.230 nan 0.000 0.435 68 S N -0.167 115.611 115.700 0.130 0.000 2.368 68 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 68 S C 1.683 176.218 174.600 -0.109 0.000 1.030 68 S CA 1.948 60.162 58.200 0.023 0.000 0.999 68 S CB -0.247 62.959 63.200 0.012 0.000 0.844 68 S HN 0.443 nan 8.310 nan 0.000 0.459 69 N N -0.740 117.758 118.700 -0.337 0.000 2.457 69 N HA 0.143 4.883 4.740 -0.000 0.000 0.180 69 N C 0.646 175.669 175.510 -0.812 0.000 1.050 69 N CA 0.740 53.342 53.050 -0.746 0.000 0.906 69 N CB -0.031 37.691 38.487 -1.276 0.000 0.968 69 N HN 0.384 nan 8.380 nan 0.000 0.445 70 F N -0.446 119.512 119.950 0.013 0.000 2.720 70 F HA 0.253 4.780 4.527 -0.000 0.000 0.301 70 F C 1.399 177.208 175.800 0.016 0.000 1.103 70 F CA -0.011 57.998 58.000 0.015 0.000 1.291 70 F CB -0.147 38.862 39.000 0.016 0.000 1.086 70 F HN 0.053 nan 8.300 nan 0.000 0.592 71 M N 0.398 120.042 119.600 0.074 0.000 2.453 71 M HA 0.223 4.703 4.480 -0.000 0.000 0.239 71 M C 0.681 176.990 176.300 0.015 0.000 1.151 71 M CA 0.125 55.459 55.300 0.056 0.000 0.989 71 M CB -0.440 32.190 32.600 0.050 0.000 1.548 71 M HN -0.033 nan 8.290 nan 0.000 0.479 72 K N 1.206 121.595 120.400 -0.019 0.000 3.245 72 K HA 0.286 4.605 4.320 -0.000 0.000 0.285 72 K C 0.677 177.263 176.600 -0.023 0.000 1.156 72 K CA 0.631 56.891 56.287 -0.044 0.000 1.162 72 K CB -1.218 31.229 32.500 -0.088 0.000 1.365 72 K HN 0.633 nan 8.250 nan 0.000 0.316 73 G N 1.266 110.061 108.800 -0.009 0.000 2.184 73 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 73 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 73 G C 0.711 175.610 174.900 -0.001 0.000 0.975 73 G CA 0.247 45.343 45.100 -0.006 0.000 0.642 73 G HN 0.491 nan 8.290 nan 0.000 0.536 74 K N 0.021 120.423 120.400 0.003 0.000 2.373 74 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 74 K C 0.303 176.912 176.600 0.015 0.000 1.054 74 K CA 0.058 56.349 56.287 0.007 0.000 1.065 74 K CB 0.868 33.372 32.500 0.006 0.000 0.886 74 K HN 0.533 nan 8.250 nan 0.000 0.546 75 E N 2.123 122.335 120.200 0.020 0.000 2.141 75 E HA 0.055 4.405 4.350 -0.000 0.000 0.259 75 E C -1.150 175.460 176.600 0.016 0.000 0.883 75 E CA -0.387 56.026 56.400 0.022 0.000 0.744 75 E CB 1.214 30.933 29.700 0.033 0.000 1.150 75 E HN 0.104 nan 8.360 nan 0.000 0.420 76 E N 4.847 125.054 120.200 0.010 0.000 2.029 76 E HA -0.013 4.337 4.350 -0.000 0.000 0.276 76 E C -0.157 176.445 176.600 0.004 0.000 1.163 76 E CA -0.990 55.413 56.400 0.005 0.000 0.909 76 E CB 0.335 30.037 29.700 0.003 0.000 1.046 76 E HN 0.235 nan 8.360 nan 0.000 0.406 77 K N 3.346 123.749 120.400 0.004 0.000 3.903 77 K HA -0.318 4.002 4.320 -0.000 0.000 0.275 77 K C -0.868 175.733 176.600 0.001 0.000 0.825 77 K CA 1.242 57.532 56.287 0.004 0.000 0.684 77 K CB -2.133 30.367 32.500 0.001 0.000 1.707 77 K HN 0.801 nan 8.250 nan 0.000 0.435 78 N N 1.529 120.230 118.700 0.002 0.000 2.254 78 N HA 0.133 4.873 4.740 -0.000 0.000 0.272 78 N C 0.588 176.090 175.510 -0.012 0.000 1.295 78 N CA -0.142 52.903 53.050 -0.008 0.000 0.934 78 N CB 0.183 38.664 38.487 -0.011 0.000 1.033 78 N HN 0.523 nan 8.380 nan 0.000 0.467 79 I N -0.612 119.940 120.570 -0.029 0.000 2.355 79 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 79 I C -0.816 175.285 176.117 -0.026 0.000 0.999 79 I CA -0.842 60.443 61.300 -0.025 0.000 1.163 79 I CB 1.026 39.007 38.000 -0.031 0.000 1.316 79 I HN 0.666 nan 8.210 nan 0.000 0.454 80 A N 7.446 130.267 122.820 0.001 0.000 2.279 80 A HA 0.510 4.830 4.320 -0.000 0.000 0.306 80 A C -0.573 177.021 177.584 0.017 0.000 1.300 80 A CA -0.395 51.651 52.037 0.015 0.000 0.925 80 A CB 0.536 19.556 19.000 0.034 0.000 1.152 80 A HN 0.494 nan 8.150 nan 0.000 0.544 81 V N 4.779 124.721 119.914 0.047 0.000 2.353 81 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 81 V C -0.183 176.004 176.094 0.155 0.000 1.049 81 V CA -0.073 62.316 62.300 0.149 0.000 0.896 81 V CB 0.944 32.873 31.823 0.177 0.000 1.025 81 V HN 0.585 nan 8.190 nan 0.000 0.475 82 V N 6.429 126.397 119.914 0.089 0.000 2.313 82 V HA 0.207 4.326 4.120 -0.000 0.000 0.278 82 V C 0.983 177.181 176.094 0.173 0.000 1.017 82 V CA -0.308 62.016 62.300 0.041 0.000 0.823 82 V CB 1.245 32.987 31.823 -0.135 0.000 1.010 82 V HN 0.622 nan 8.190 nan 0.000 0.443 83 V N 4.120 124.167 119.914 0.221 0.000 2.343 83 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 83 V C 2.018 178.250 176.094 0.229 0.000 1.051 83 V CA 2.741 65.198 62.300 0.262 0.000 1.036 83 V CB -0.772 31.093 31.823 0.070 0.000 0.654 83 V HN 0.946 nan 8.190 nan 0.000 0.451 84 G N -2.086 106.758 108.800 0.072 0.000 2.728 84 G HA2 0.290 4.250 3.960 -0.000 0.000 0.223 84 G HA3 0.290 4.250 3.960 -0.000 0.000 0.223 84 G C 0.381 175.253 174.900 -0.047 0.000 1.379 84 G CA 1.001 46.117 45.100 0.028 0.000 0.870 84 G HN 0.433 nan 8.290 nan 0.000 0.591 85 T N -0.700 113.793 114.554 -0.102 0.000 2.885 85 T HA 0.512 4.862 4.350 -0.000 0.000 0.322 85 T C -1.651 172.926 174.700 -0.205 0.000 1.387 85 T CA -0.583 61.405 62.100 -0.187 0.000 1.041 85 T CB 1.447 70.263 68.868 -0.087 0.000 1.287 85 T HN 0.034 nan 8.240 nan 0.000 0.491 86 I N 2.580 122.969 120.570 -0.303 0.000 2.612 86 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 86 I C 0.969 177.074 176.117 -0.020 0.000 1.011 86 I CA 0.143 61.363 61.300 -0.134 0.000 1.326 86 I CB 1.710 39.677 38.000 -0.055 0.000 1.427 86 I HN 0.661 nan 8.210 nan 0.000 0.537 87 T N 1.203 115.766 114.554 0.016 0.000 2.916 87 T HA 0.358 4.707 4.350 -0.000 0.000 0.292 87 T C 0.003 174.732 174.700 0.048 0.000 1.064 87 T CA -0.665 61.455 62.100 0.032 0.000 1.011 87 T CB 1.149 70.029 68.868 0.019 0.000 1.152 87 T HN 0.580 nan 8.240 nan 0.000 0.510 88 D N 1.084 121.512 120.400 0.046 0.000 2.339 88 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 88 D C 0.329 176.653 176.300 0.039 0.000 1.050 88 D CA 0.099 54.127 54.000 0.046 0.000 0.856 88 D CB 0.120 40.944 40.800 0.039 0.000 0.922 88 D HN 0.745 nan 8.370 nan 0.000 0.518 89 D N 1.102 121.524 120.400 0.038 0.000 2.671 89 D HA 0.136 4.775 4.640 -0.000 0.000 0.228 89 D C 0.181 176.504 176.300 0.040 0.000 1.102 89 D CA -0.096 53.925 54.000 0.035 0.000 1.044 89 D CB 0.158 40.977 40.800 0.032 0.000 1.113 89 D HN -0.046 nan 8.370 nan 0.000 0.480 90 M N 1.371 120.994 119.600 0.037 0.000 2.603 90 M HA 0.368 4.848 4.480 -0.000 0.000 0.275 90 M C -1.989 174.327 176.300 0.026 0.000 1.226 90 M CA -0.672 54.649 55.300 0.035 0.000 0.870 90 M CB 2.374 35.000 32.600 0.043 0.000 1.716 90 M HN 0.212 nan 8.290 nan 0.000 0.482 91 R N 2.226 122.739 120.500 0.021 0.000 2.502 91 R HA 0.810 5.150 4.340 -0.000 0.000 0.300 91 R C -0.888 175.419 176.300 0.011 0.000 0.984 91 R CA -0.478 55.631 56.100 0.015 0.000 0.882 91 R CB 0.768 31.076 30.300 0.012 0.000 1.180 91 R HN 0.769 nan 8.270 nan 0.000 0.444 92 I N 0.793 121.368 120.570 0.007 0.000 4.864 92 I HA 0.068 4.238 4.170 -0.000 0.000 0.337 92 I C -0.198 175.919 176.117 -0.001 0.000 1.283 92 I CA -0.299 61.001 61.300 0.001 0.000 1.350 92 I CB 0.599 38.597 38.000 -0.003 0.000 1.412 92 I HN 0.657 nan 8.210 nan 0.000 0.487 93 Q N 1.150 120.950 119.800 0.001 0.000 2.459 93 Q HA -0.149 4.191 4.340 -0.000 0.000 0.244 93 Q C 0.488 176.487 176.000 -0.001 0.000 0.737 93 Q CA 0.994 56.796 55.803 -0.001 0.000 1.243 93 Q CB -1.244 27.492 28.738 -0.004 0.000 1.302 93 Q HN 0.668 nan 8.270 nan 0.000 0.740 94 E N -2.135 118.067 120.200 0.002 0.000 3.647 94 E HA -0.310 4.040 4.350 -0.000 0.000 0.326 94 E C 0.539 177.140 176.600 0.002 0.000 1.559 94 E CA 1.286 57.689 56.400 0.007 0.000 2.118 94 E CB -1.553 28.157 29.700 0.017 0.000 1.903 94 E HN 0.736 nan 8.360 nan 0.000 0.435 95 V N -2.232 117.686 119.914 0.008 0.000 2.901 95 V HA 0.103 4.223 4.120 -0.000 0.000 0.307 95 V C -1.388 174.704 176.094 -0.002 0.000 1.084 95 V CA -0.193 62.110 62.300 0.006 0.000 1.184 95 V CB 0.109 31.943 31.823 0.017 0.000 0.941 95 V HN 0.459 nan 8.190 nan 0.000 0.493 96 P HA 0.253 nan 4.420 nan 0.000 0.239 96 P C 0.284 177.580 177.300 -0.006 0.000 1.184 96 P CA 1.645 64.740 63.100 -0.008 0.000 0.760 96 P CB 0.085 31.779 31.700 -0.011 0.000 0.884 97 A N -2.301 120.517 122.820 -0.004 0.000 2.775 97 A HA 0.812 5.132 4.320 -0.000 0.000 0.305 97 A C -1.631 175.950 177.584 -0.005 0.000 1.082 97 A CA -0.301 51.732 52.037 -0.007 0.000 0.591 97 A CB 0.624 19.621 19.000 -0.005 0.000 1.472 97 A HN -0.047 nan 8.150 nan 0.000 0.636 98 M N -0.984 118.610 119.600 -0.010 0.000 2.945 98 M HA 0.299 4.779 4.480 -0.000 0.000 0.213 98 M C -2.382 173.916 176.300 -0.003 0.000 0.731 98 M CA -0.360 54.940 55.300 -0.001 0.000 0.875 98 M CB 0.848 33.457 32.600 0.015 0.000 1.575 98 M HN 0.520 nan 8.290 nan 0.000 0.604 99 K N 2.977 123.377 120.400 0.000 0.000 2.264 99 K HA 0.717 5.037 4.320 -0.000 0.000 0.277 99 K C -1.236 175.376 176.600 0.019 0.000 1.067 99 K CA -0.365 55.921 56.287 -0.001 0.000 0.900 99 K CB 0.929 33.425 32.500 -0.006 0.000 1.124 99 K HN 0.559 nan 8.250 nan 0.000 0.469 100 V N 1.921 121.863 119.914 0.048 0.000 2.495 100 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 100 V C 0.207 176.383 176.094 0.137 0.000 1.031 100 V CA -0.795 61.568 62.300 0.106 0.000 0.871 100 V CB 1.896 33.853 31.823 0.223 0.000 0.988 100 V HN 0.709 nan 8.190 nan 0.000 0.432 101 T N 3.269 117.813 114.554 -0.016 0.000 2.848 101 T HA 0.843 5.193 4.350 -0.000 0.000 0.285 101 T C -0.573 173.654 174.700 -0.789 0.000 0.995 101 T CA 0.250 62.204 62.100 -0.242 0.000 0.970 101 T CB 1.285 70.021 68.868 -0.220 0.000 0.976 101 T HN 1.245 nan 8.240 nan 0.000 0.441 102 A N 4.252 126.452 122.820 -1.033 0.000 2.602 102 A HA 0.624 4.943 4.320 -0.000 0.000 0.290 102 A C 0.668 177.800 177.584 -0.753 0.000 1.114 102 A CA -0.710 50.608 52.037 -1.198 0.000 0.683 102 A CB 0.730 19.022 19.000 -1.181 0.000 1.281 102 A HN 0.859 nan 8.150 nan 0.000 0.416 103 L N -0.637 120.479 121.223 -0.178 0.000 2.056 103 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 103 L C 1.067 177.950 176.870 0.023 0.000 1.078 103 L CA 1.685 56.602 54.840 0.127 0.000 0.749 103 L CB -0.078 42.100 42.059 0.198 0.000 0.901 103 L HN 0.765 nan 8.230 nan 0.000 0.433 104 R N -1.423 119.003 120.500 -0.122 0.000 2.707 104 R HA 0.418 4.758 4.340 -0.000 0.000 0.272 104 R C -1.947 174.228 176.300 -0.207 0.000 1.011 104 R CA -0.604 55.481 56.100 -0.026 0.000 0.893 104 R CB 1.682 31.986 30.300 0.007 0.000 1.233 104 R HN -0.066 nan 8.270 nan 0.000 0.464 105 F N -0.117 119.819 119.950 -0.023 0.000 2.613 105 F HA 0.370 4.897 4.527 -0.000 0.000 0.314 105 F C 0.318 176.112 175.800 -0.010 0.000 1.075 105 F CA -0.966 57.020 58.000 -0.023 0.000 0.945 105 F CB 2.425 41.403 39.000 -0.037 0.000 1.310 105 F HN 0.437 nan 8.300 nan 0.000 0.467 106 T N -1.234 113.433 114.554 0.188 0.000 2.898 106 T HA 0.110 4.460 4.350 -0.000 0.000 0.301 106 T C 0.797 175.559 174.700 0.103 0.000 1.049 106 T CA -0.657 61.512 62.100 0.115 0.000 1.095 106 T CB 1.070 69.984 68.868 0.077 0.000 0.976 106 T HN 0.447 nan 8.240 nan 0.000 0.539 107 E N 1.334 121.567 120.200 0.055 0.000 2.110 107 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 107 E C 2.377 178.983 176.600 0.010 0.000 0.988 107 E CA 1.393 57.805 56.400 0.020 0.000 0.804 107 E CB -1.111 28.597 29.700 0.013 0.000 0.745 107 E HN 0.785 nan 8.360 nan 0.000 0.458 108 T N 0.860 115.427 114.554 0.022 0.000 2.708 108 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 108 T C 1.911 176.624 174.700 0.022 0.000 1.037 108 T CA 1.609 63.719 62.100 0.018 0.000 1.146 108 T CB -0.349 68.532 68.868 0.022 0.000 0.865 108 T HN 0.301 nan 8.240 nan 0.000 0.435 109 A N 1.787 124.638 122.820 0.052 0.000 1.902 109 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 109 A C 2.379 179.979 177.584 0.027 0.000 1.181 109 A CA 1.578 53.661 52.037 0.077 0.000 0.623 109 A CB -0.538 18.558 19.000 0.159 0.000 0.818 109 A HN 0.414 nan 8.150 nan 0.000 0.443 110 R N -0.526 119.956 120.500 -0.029 0.000 2.083 110 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 110 R C 2.497 178.718 176.300 -0.132 0.000 1.137 110 R CA 1.419 57.407 56.100 -0.186 0.000 0.951 110 R CB -0.509 29.684 30.300 -0.179 0.000 0.851 110 R HN 0.520 nan 8.270 nan 0.000 0.434 111 A N 0.712 123.491 122.820 -0.070 0.000 1.902 111 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 111 A C 2.137 179.695 177.584 -0.042 0.000 1.181 111 A CA 1.471 53.477 52.037 -0.053 0.000 0.623 111 A CB -0.308 18.674 19.000 -0.031 0.000 0.818 111 A HN 0.092 nan 8.150 nan 0.000 0.443 112 R N -0.308 120.177 120.500 -0.026 0.000 2.093 112 R HA 0.066 4.406 4.340 -0.000 0.000 0.224 112 R C 1.820 178.108 176.300 -0.019 0.000 1.101 112 R CA 1.122 57.213 56.100 -0.014 0.000 0.979 112 R CB -0.388 29.914 30.300 0.003 0.000 0.877 112 R HN 0.469 nan 8.270 nan 0.000 0.441 113 I N 0.325 120.879 120.570 -0.027 0.000 2.252 113 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 113 I C 2.312 178.397 176.117 -0.054 0.000 1.102 113 I CA 1.242 62.524 61.300 -0.031 0.000 1.385 113 I CB -0.778 37.207 38.000 -0.025 0.000 1.064 113 I HN 0.216 nan 8.210 nan 0.000 0.414 114 I N 0.936 121.456 120.570 -0.083 0.000 2.676 114 I HA -0.201 3.969 4.170 -0.000 0.000 0.259 114 I C 1.397 177.481 176.117 -0.054 0.000 1.194 114 I CA 0.961 62.213 61.300 -0.080 0.000 1.473 114 I CB -0.094 37.843 38.000 -0.106 0.000 1.096 114 I HN 0.239 nan 8.210 nan 0.000 0.443 115 N N 0.480 119.154 118.700 -0.043 0.000 2.276 115 N HA 0.164 4.904 4.740 -0.000 0.000 0.212 115 N C 0.864 176.360 175.510 -0.023 0.000 1.127 115 N CA 0.639 53.670 53.050 -0.031 0.000 0.834 115 N CB 0.992 39.463 38.487 -0.027 0.000 1.014 115 N HN 0.379 nan 8.380 nan 0.000 0.491 116 A N -0.492 122.314 122.820 -0.024 0.000 2.026 116 A HA 0.606 4.925 4.320 -0.000 0.000 0.198 116 A C 0.923 178.496 177.584 -0.018 0.000 1.390 116 A CA 0.706 52.733 52.037 -0.017 0.000 0.915 116 A CB 0.647 19.640 19.000 -0.011 0.000 0.974 116 A HN 0.258 nan 8.150 nan 0.000 0.477 117 G N -3.815 104.971 108.800 -0.024 0.000 2.321 117 G HA2 0.527 4.487 3.960 -0.000 0.000 0.298 117 G HA3 0.527 4.487 3.960 -0.000 0.000 0.298 117 G C 0.574 175.456 174.900 -0.030 0.000 1.385 117 G CA 0.626 45.711 45.100 -0.024 0.000 0.856 117 G HN 1.829 nan 8.290 nan 0.000 0.584 118 G N -0.288 108.495 108.800 -0.029 0.000 3.487 118 G HA2 0.081 4.041 3.960 -0.000 0.000 0.295 118 G HA3 0.081 4.041 3.960 -0.000 0.000 0.295 118 G C 0.155 175.027 174.900 -0.046 0.000 1.454 118 G CA 1.540 46.621 45.100 -0.032 0.000 1.039 118 G HN 1.800 nan 8.290 nan 0.000 0.624 119 E N -1.975 118.187 120.200 -0.064 0.000 3.086 119 E HA 0.251 4.601 4.350 -0.000 0.000 0.312 119 E C -1.358 175.157 176.600 -0.140 0.000 1.147 119 E CA -0.375 55.965 56.400 -0.099 0.000 0.914 119 E CB 0.455 30.107 29.700 -0.080 0.000 1.154 119 E HN 0.665 nan 8.360 nan 0.000 0.475 120 C N 4.045 123.180 119.300 -0.275 0.000 2.383 120 C HA 0.342 4.802 4.460 -0.000 0.000 0.350 120 C C 0.359 175.110 174.990 -0.397 0.000 1.173 120 C CA -0.334 58.364 59.018 -0.534 0.000 1.645 120 C CB -1.500 25.514 27.740 -1.210 0.000 2.221 120 C HN 0.369 nan 8.230 nan 0.000 0.528 121 L N 3.098 124.250 121.223 -0.118 0.000 2.375 121 L HA 0.408 4.748 4.340 -0.000 0.000 0.271 121 L C 0.912 177.824 176.870 0.071 0.000 1.107 121 L CA 0.263 55.085 54.840 -0.030 0.000 0.806 121 L CB 1.100 43.157 42.059 -0.004 0.000 1.146 121 L HN 0.552 nan 8.230 nan 0.000 0.447 122 T N 0.176 114.757 114.554 0.047 0.000 2.909 122 T HA 0.235 4.585 4.350 -0.000 0.000 0.286 122 T C 0.966 175.711 174.700 0.076 0.000 1.002 122 T CA -0.265 61.878 62.100 0.072 0.000 1.074 122 T CB 0.494 69.411 68.868 0.082 0.000 0.984 122 T HN 0.326 nan 8.240 nan 0.000 0.495 123 F N 2.003 122.020 119.950 0.113 0.000 2.216 123 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 123 F C 1.894 177.753 175.800 0.098 0.000 1.085 123 F CA 1.264 59.331 58.000 0.110 0.000 1.326 123 F CB -0.486 38.599 39.000 0.142 0.000 1.027 123 F HN 0.688 nan 8.300 nan 0.000 0.497 124 D N -0.957 119.609 120.400 0.276 0.000 2.117 124 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 124 D C 2.072 178.424 176.300 0.087 0.000 0.982 124 D CA 1.007 55.084 54.000 0.128 0.000 0.828 124 D CB -0.675 40.172 40.800 0.078 0.000 0.967 124 D HN 0.275 nan 8.370 nan 0.000 0.464 125 Q N -0.192 119.656 119.800 0.080 0.000 2.170 125 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 125 Q C 2.032 178.071 176.000 0.065 0.000 0.976 125 Q CA 0.495 56.328 55.803 0.052 0.000 0.858 125 Q CB -0.045 28.709 28.738 0.026 0.000 0.907 125 Q HN 0.294 nan 8.270 nan 0.000 0.433 126 L N 0.441 121.729 121.223 0.109 0.000 2.012 126 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 126 L C 2.111 179.058 176.870 0.128 0.000 1.073 126 L CA 2.270 57.189 54.840 0.132 0.000 0.748 126 L CB -1.278 40.927 42.059 0.243 0.000 0.891 126 L HN 0.211 nan 8.230 nan 0.000 0.431 127 A N -0.180 122.728 122.820 0.147 0.000 1.930 127 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 127 A C 2.208 179.826 177.584 0.056 0.000 1.175 127 A CA 1.634 53.736 52.037 0.108 0.000 0.627 127 A CB -0.731 18.317 19.000 0.081 0.000 0.815 127 A HN 0.504 nan 8.150 nan 0.000 0.443 128 L N -0.519 120.729 121.223 0.041 0.000 2.017 128 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 128 L C 2.150 179.031 176.870 0.018 0.000 1.073 128 L CA 1.975 56.827 54.840 0.019 0.000 0.745 128 L CB -0.344 41.723 42.059 0.014 0.000 0.894 128 L HN 0.318 nan 8.230 nan 0.000 0.432 129 R N -1.074 119.441 120.500 0.025 0.000 2.334 129 R HA 0.378 4.718 4.340 -0.000 0.000 0.212 129 R C 0.348 176.659 176.300 0.018 0.000 0.897 129 R CA 0.576 56.686 56.100 0.016 0.000 1.056 129 R CB 0.350 30.657 30.300 0.012 0.000 1.046 129 R HN 0.363 nan 8.270 nan 0.000 0.513 130 A N 1.601 124.439 122.820 0.029 0.000 3.129 130 A HA 0.280 4.600 4.320 -0.000 0.000 0.282 130 A C -1.968 175.637 177.584 0.035 0.000 0.948 130 A CA -0.924 51.127 52.037 0.024 0.000 1.027 130 A CB 0.484 19.494 19.000 0.017 0.000 1.123 130 A HN -0.066 nan 8.150 nan 0.000 0.485 131 P HA -0.153 nan 4.420 nan 0.000 0.219 131 P C 1.516 178.847 177.300 0.051 0.000 1.150 131 P CA 1.593 64.720 63.100 0.045 0.000 0.814 131 P CB 0.108 31.824 31.700 0.028 0.000 0.787 132 T N -0.767 113.811 114.554 0.040 0.000 2.833 132 T HA 0.012 4.362 4.350 -0.000 0.000 0.269 132 T C 1.272 176.007 174.700 0.058 0.000 1.054 132 T CA 1.543 63.671 62.100 0.047 0.000 1.135 132 T CB -1.481 67.409 68.868 0.036 0.000 0.869 132 T HN 0.331 nan 8.240 nan 0.000 0.466 133 G N 2.555 111.370 108.800 0.024 0.000 2.372 133 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.297 133 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.297 133 G C -0.248 174.595 174.900 -0.095 0.000 1.005 133 G CA 0.743 45.818 45.100 -0.042 0.000 1.173 133 G HN 0.905 nan 8.290 nan 0.000 0.511 134 E N -0.788 119.367 120.200 -0.074 0.000 2.392 134 E HA 0.606 4.956 4.350 -0.000 0.000 0.269 134 E C 0.472 177.028 176.600 -0.073 0.000 0.924 134 E CA -0.723 55.655 56.400 -0.037 0.000 0.784 134 E CB 1.016 30.749 29.700 0.054 0.000 1.292 134 E HN 0.322 nan 8.360 nan 0.000 0.447 135 N N 0.379 119.053 118.700 -0.044 0.000 2.727 135 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 135 N C -1.611 173.836 175.510 -0.105 0.000 1.040 135 N CA 1.075 54.098 53.050 -0.044 0.000 0.712 135 N CB -0.565 37.909 38.487 -0.021 0.000 0.912 135 N HN 0.652 nan 8.380 nan 0.000 0.545 136 T N 1.172 115.609 114.554 -0.195 0.000 2.993 136 T HA 0.550 4.900 4.350 -0.000 0.000 0.312 136 T C -0.907 173.633 174.700 -0.266 0.000 1.115 136 T CA -0.630 61.275 62.100 -0.324 0.000 1.027 136 T CB 1.383 69.883 68.868 -0.612 0.000 1.116 136 T HN 0.302 nan 8.240 nan 0.000 0.464 137 I N 5.303 125.805 120.570 -0.114 0.000 2.389 137 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 137 I C -0.712 175.459 176.117 0.089 0.000 0.999 137 I CA -1.142 60.186 61.300 0.048 0.000 1.129 137 I CB 1.096 39.139 38.000 0.072 0.000 1.288 137 I HN 0.644 nan 8.210 nan 0.000 0.444 138 L N 8.596 129.964 121.223 0.241 0.000 2.295 138 L HA 0.380 4.720 4.340 -0.000 0.000 0.288 138 L C -1.341 175.604 176.870 0.124 0.000 1.079 138 L CA -0.373 54.598 54.840 0.219 0.000 0.830 138 L CB 0.597 42.838 42.059 0.303 0.000 1.200 138 L HN 0.569 nan 8.230 nan 0.000 0.438 139 L N 6.960 128.235 121.223 0.087 0.000 2.485 139 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 139 L C -0.376 176.514 176.870 0.032 0.000 0.998 139 L CA 0.024 54.895 54.840 0.052 0.000 0.883 139 L CB 0.605 42.700 42.059 0.061 0.000 1.196 139 L HN 0.788 nan 8.230 nan 0.000 0.443 140 R N 2.009 122.517 120.500 0.014 0.000 4.217 140 R HA 0.627 4.966 4.340 -0.000 0.000 0.251 140 R C 0.001 176.294 176.300 -0.011 0.000 0.929 140 R CA -0.635 55.464 56.100 -0.002 0.000 0.710 140 R CB -0.432 29.847 30.300 -0.036 0.000 1.905 140 R HN 0.387 nan 8.270 nan 0.000 0.380 141 G N 0.147 108.930 108.800 -0.028 0.000 2.489 141 G HA2 0.647 4.607 3.960 -0.000 0.000 0.271 141 G HA3 0.647 4.607 3.960 -0.000 0.000 0.271 141 G C -2.391 172.490 174.900 -0.031 0.000 1.427 141 G CA -0.944 44.140 45.100 -0.027 0.000 1.057 141 G HN 0.541 nan 8.290 nan 0.000 0.532 142 P HA 0.466 nan 4.420 nan 0.000 0.312 142 P C -0.710 176.585 177.300 -0.008 0.000 1.326 142 P CA -0.662 62.424 63.100 -0.023 0.000 1.203 142 P CB 3.386 35.068 31.700 -0.030 0.000 1.832 143 K N 0.087 120.485 120.400 -0.003 0.000 2.474 143 K HA 0.273 4.593 4.320 -0.000 0.000 0.202 143 K C -0.039 176.563 176.600 0.003 0.000 1.248 143 K CA 0.342 56.635 56.287 0.010 0.000 0.946 143 K CB -0.167 32.347 32.500 0.023 0.000 1.102 143 K HN 0.287 nan 8.250 nan 0.000 0.541 144 N N 1.080 119.772 118.700 -0.014 0.000 2.406 144 N HA 0.352 5.092 4.740 -0.000 0.000 0.265 144 N C -0.797 174.693 175.510 -0.033 0.000 1.203 144 N CA 0.319 53.352 53.050 -0.029 0.000 0.945 144 N CB 1.319 39.784 38.487 -0.037 0.000 1.165 144 N HN 0.382 nan 8.380 nan 0.000 0.485 145 A N 1.603 124.404 122.820 -0.031 0.000 3.269 145 A HA 0.445 4.765 4.320 -0.000 0.000 0.296 145 A C 0.556 178.128 177.584 -0.020 0.000 1.061 145 A CA -0.646 51.374 52.037 -0.027 0.000 0.577 145 A CB 0.253 19.242 19.000 -0.018 0.000 1.557 145 A HN 0.467 nan 8.150 nan 0.000 0.712 146 R N 0.104 120.606 120.500 0.002 0.000 2.066 146 R HA 0.167 4.507 4.340 -0.000 0.000 0.224 146 R C 0.168 176.505 176.300 0.062 0.000 1.122 146 R CA 2.235 58.350 56.100 0.024 0.000 0.974 146 R CB -0.099 30.227 30.300 0.042 0.000 0.871 146 R HN 0.604 nan 8.270 nan 0.000 0.435 147 E N 0.177 120.420 120.200 0.070 0.000 2.101 147 E HA 0.585 4.934 4.350 -0.000 0.000 0.260 147 E C -1.829 174.827 176.600 0.092 0.000 0.897 147 E CA -0.312 56.153 56.400 0.108 0.000 0.744 147 E CB 1.415 31.169 29.700 0.089 0.000 1.140 147 E HN 0.395 nan 8.360 nan 0.000 0.419 148 A N 3.833 126.732 122.820 0.131 0.000 2.429 148 A HA 0.505 4.825 4.320 -0.000 0.000 0.289 148 A C -0.176 177.500 177.584 0.153 0.000 1.043 148 A CA -0.662 51.511 52.037 0.228 0.000 0.722 148 A CB 0.954 20.167 19.000 0.356 0.000 1.243 148 A HN 0.401 nan 8.150 nan 0.000 0.415 149 V N 3.130 123.002 119.914 -0.071 0.000 2.561 149 V HA 0.034 4.154 4.120 -0.000 0.000 0.206 149 V C 2.227 178.116 176.094 -0.342 0.000 1.143 149 V CA 1.573 63.756 62.300 -0.196 0.000 1.198 149 V CB -0.505 31.146 31.823 -0.287 0.000 0.784 149 V HN 0.983 nan 8.190 nan 0.000 0.494 150 R N -0.224 120.022 120.500 -0.423 0.000 2.359 150 R HA 0.142 4.482 4.340 -0.000 0.000 0.231 150 R C 0.379 176.556 176.300 -0.205 0.000 0.913 150 R CA 0.160 55.943 56.100 -0.529 0.000 1.075 150 R CB -0.634 29.455 30.300 -0.351 0.000 1.087 150 R HN 0.672 nan 8.270 nan 0.000 0.515 151 H N 0.872 119.908 119.070 -0.056 0.000 3.460 151 H HA 0.132 4.688 4.556 -0.000 0.000 0.238 151 H C -0.784 174.785 175.328 0.402 0.000 1.752 151 H CA -0.204 55.928 56.048 0.140 0.000 1.503 151 H CB -0.253 29.578 29.762 0.114 0.000 1.830 151 H HN 0.135 nan 8.280 nan 0.000 0.614 152 F N -1.139 118.870 119.950 0.098 0.000 2.740 152 F HA 0.454 4.981 4.527 -0.000 0.000 0.357 152 F C 1.387 177.206 175.800 0.033 0.000 1.141 152 F CA -0.384 57.647 58.000 0.052 0.000 1.044 152 F CB 2.054 41.077 39.000 0.039 0.000 1.430 152 F HN 0.481 nan 8.300 nan 0.000 0.518 153 G N 0.877 109.795 108.800 0.197 0.000 4.365 153 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 153 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 153 G C 0.646 175.584 174.900 0.065 0.000 1.450 153 G CA 0.681 45.852 45.100 0.119 0.000 0.937 153 G HN 0.602 nan 8.290 nan 0.000 0.625 154 K N -0.569 119.866 120.400 0.058 0.000 3.001 154 K HA 0.584 4.904 4.320 -0.000 0.000 0.241 154 K C -0.216 176.398 176.600 0.023 0.000 2.102 154 K CA 1.070 57.374 56.287 0.030 0.000 1.314 154 K CB 0.047 32.560 32.500 0.022 0.000 2.395 154 K HN 1.433 nan 8.250 nan 0.000 0.470 155 A N 3.515 126.347 122.820 0.020 0.000 2.410 155 A HA 0.706 5.026 4.320 -0.000 0.000 0.289 155 A C -2.626 174.954 177.584 -0.007 0.000 1.200 155 A CA -0.752 51.287 52.037 0.004 0.000 0.751 155 A CB 1.182 20.184 19.000 0.005 0.000 1.161 155 A HN 0.288 nan 8.150 nan 0.000 0.459 156 P HA 0.844 nan 4.420 nan 0.000 0.301 156 P C -0.084 177.050 177.300 -0.277 0.000 1.158 156 P CA -0.016 63.034 63.100 -0.083 0.000 1.140 156 P CB 1.996 33.693 31.700 -0.006 0.000 1.545 157 G N -1.972 106.572 108.800 -0.426 0.000 4.490 157 G HA2 0.486 4.446 3.960 -0.000 0.000 0.233 157 G HA3 0.486 4.446 3.960 -0.000 0.000 0.233 157 G C -0.657 174.276 174.900 0.055 0.000 1.027 157 G CA 0.397 45.442 45.100 -0.092 0.000 0.829 157 G HN 0.693 nan 8.290 nan 0.000 0.343 158 V N -0.338 119.620 119.914 0.072 0.000 2.433 158 V HA 0.256 4.376 4.120 -0.000 0.000 0.311 158 V C -2.812 173.363 176.094 0.134 0.000 1.834 158 V CA -0.893 61.416 62.300 0.014 0.000 0.814 158 V CB 1.716 33.547 31.823 0.012 0.000 1.247 158 V HN 0.130 nan 8.190 nan 0.000 0.287 159 P HA 0.398 nan 4.420 nan 0.000 0.247 159 P C -0.539 176.775 177.300 0.023 0.000 1.683 159 P CA 0.464 63.626 63.100 0.104 0.000 1.143 159 P CB -0.055 31.687 31.700 0.070 0.000 1.577 160 H N 1.353 120.350 119.070 -0.123 0.000 3.373 160 H HA -0.149 4.407 4.556 -0.000 0.000 0.376 160 H C 0.138 175.415 175.328 -0.085 0.000 1.330 160 H CA 0.597 56.591 56.048 -0.091 0.000 1.337 160 H CB -1.265 28.484 29.762 -0.022 0.000 1.496 160 H HN 0.491 nan 8.280 nan 0.000 0.458 161 S N -0.066 115.402 115.700 -0.386 0.000 2.891 161 S HA -0.320 4.150 4.470 -0.000 0.000 0.619 161 S C 0.809 175.186 174.600 -0.371 0.000 3.151 161 S CA 1.803 59.765 58.200 -0.397 0.000 3.920 161 S CB -0.498 62.427 63.200 -0.458 0.000 0.532 161 S HN 1.040 nan 8.310 nan 0.000 1.481 162 H N -0.466 118.583 119.070 -0.035 0.000 2.548 162 H HA 0.709 5.265 4.556 -0.000 0.000 0.366 162 H C 0.663 176.067 175.328 0.126 0.000 1.433 162 H CA 0.127 56.197 56.048 0.037 0.000 1.443 162 H CB -0.241 29.534 29.762 0.021 0.000 1.594 162 H HN 0.493 nan 8.280 nan 0.000 0.608 163 T N 0.000 114.748 114.554 0.324 0.000 3.816 163 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 163 T CA 0.000 62.263 62.100 0.271 0.000 1.349 163 T CB 0.000 68.968 68.868 0.166 0.000 0.612 163 T HN 0.000 nan 8.240 nan 0.000 0.658