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 1mr7_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIR 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 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 G N 3.329 112.189 108.800 0.100 0.000 2.757 2 G HA2 -0.039 3.921 3.960 0.000 0.000 0.638 2 G HA3 -0.039 3.921 3.960 0.000 0.000 0.638 2 G C -3.065 171.950 174.900 0.192 0.000 1.344 2 G CA -0.709 44.477 45.100 0.142 0.000 0.855 2 G HN 0.566 nan 8.290 nan 0.000 0.537 3 P HA 0.310 nan 4.420 nan 0.000 0.276 3 P C -0.398 177.103 177.300 0.335 0.000 1.252 3 P CA -0.750 62.529 63.100 0.298 0.000 0.802 3 P CB 0.641 32.579 31.700 0.396 0.000 1.035 4 N N 2.190 121.036 118.700 0.243 0.000 2.442 4 N HA 0.043 4.783 4.740 0.000 0.000 0.265 4 N C -1.390 174.192 175.510 0.120 0.000 1.138 4 N CA -1.677 51.467 53.050 0.157 0.000 0.956 4 N CB 0.590 39.141 38.487 0.107 0.000 1.067 4 N HN 0.210 nan 8.380 nan 0.000 0.474 5 P HA -0.093 nan 4.420 nan 0.000 0.225 5 P C 1.016 178.149 177.300 -0.278 0.000 1.148 5 P CA 0.924 63.596 63.100 -0.713 0.000 0.779 5 P CB 0.278 31.223 31.700 -1.258 0.000 0.780 6 M N -0.768 118.772 119.600 -0.100 0.000 2.618 6 M HA 0.077 4.557 4.480 0.000 0.000 0.240 6 M C 0.981 177.318 176.300 0.060 0.000 1.123 6 M CA 0.066 55.348 55.300 -0.029 0.000 1.060 6 M CB -0.993 31.589 32.600 -0.031 0.000 1.535 6 M HN -0.078 nan 8.290 nan 0.000 0.507 7 K N 1.185 121.673 120.400 0.146 0.000 2.312 7 K HA 0.191 4.511 4.320 0.000 0.000 0.287 7 K C 0.995 177.653 176.600 0.097 0.000 1.062 7 K CA -0.122 56.240 56.287 0.125 0.000 0.934 7 K CB 0.956 33.530 32.500 0.123 0.000 1.027 7 K HN 0.110 nan 8.250 nan 0.000 0.478 8 M N 2.952 122.556 119.600 0.007 0.000 2.080 8 M HA -0.172 4.308 4.480 0.000 0.000 0.260 8 M C -0.086 175.947 176.300 -0.445 0.000 1.068 8 M CA 1.732 56.915 55.300 -0.195 0.000 1.109 8 M CB -0.037 32.426 32.600 -0.229 0.000 1.342 8 M HN 0.518 nan 8.290 nan 0.000 0.405 9 Y N -0.254 120.021 120.300 -0.042 0.000 2.805 9 Y HA 0.251 4.801 4.550 0.000 0.000 0.339 9 Y C -1.689 174.117 175.900 -0.156 0.000 1.012 9 Y CA -2.046 55.993 58.100 -0.102 0.000 1.262 9 Y CB 0.208 38.638 38.460 -0.050 0.000 1.100 9 Y HN 0.071 nan 8.280 nan 0.000 0.559 10 P HA 0.006 nan 4.420 nan 0.000 0.231 10 P C 0.125 177.339 177.300 -0.143 0.000 1.168 10 P CA 1.017 63.965 63.100 -0.253 0.000 0.779 10 P CB 0.954 32.216 31.700 -0.730 0.000 0.844 11 I N 0.749 121.244 120.570 -0.126 0.000 2.347 11 I HA 0.215 4.385 4.170 0.000 0.000 0.283 11 I C 0.647 176.740 176.117 -0.040 0.000 1.058 11 I CA -0.873 60.375 61.300 -0.086 0.000 1.202 11 I CB 0.534 38.467 38.000 -0.112 0.000 1.386 11 I HN -0.119 nan 8.210 nan 0.000 0.475 12 E N 4.703 124.887 120.200 -0.025 0.000 3.197 12 E HA 0.213 4.563 4.350 0.000 0.000 0.251 12 E C 1.294 177.878 176.600 -0.027 0.000 0.912 12 E CA 0.866 57.254 56.400 -0.020 0.000 0.960 12 E CB -0.337 29.355 29.700 -0.013 0.000 0.897 12 E HN 1.077 nan 8.360 nan 0.000 0.550 13 G N 2.290 111.072 108.800 -0.030 0.000 2.399 13 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 13 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 13 G C 0.650 175.529 174.900 -0.035 0.000 1.096 13 G CA 0.375 45.456 45.100 -0.032 0.000 0.650 13 G HN 1.255 nan 8.290 nan 0.000 0.512 14 N N 0.781 119.461 118.700 -0.034 0.000 2.976 14 N HA 0.441 5.181 4.740 0.000 0.000 0.255 14 N C 0.789 176.294 175.510 -0.008 0.000 1.312 14 N CA -0.169 52.864 53.050 -0.029 0.000 0.897 14 N CB 0.964 39.428 38.487 -0.039 0.000 1.184 14 N HN 0.390 nan 8.380 nan 0.000 0.497 15 K N 0.062 120.446 120.400 -0.026 0.000 2.515 15 K HA 0.096 4.416 4.320 0.000 0.000 0.196 15 K C 1.136 177.796 176.600 0.099 0.000 1.038 15 K CA 0.725 56.993 56.287 -0.032 0.000 0.967 15 K CB 0.215 32.594 32.500 -0.202 0.000 0.780 15 K HN 0.241 nan 8.250 nan 0.000 0.483 16 S N -0.417 115.318 115.700 0.058 0.000 2.402 16 S HA -0.030 4.440 4.470 0.000 0.000 0.229 16 S C 0.426 175.076 174.600 0.084 0.000 1.021 16 S CA 0.470 58.706 58.200 0.061 0.000 0.974 16 S CB 0.187 63.387 63.200 0.001 0.000 0.800 16 S HN 0.034 nan 8.310 nan 0.000 0.484 17 V N 2.540 122.493 119.914 0.066 0.000 2.461 17 V HA 0.282 4.402 4.120 0.000 0.000 0.275 17 V C -0.193 175.905 176.094 0.006 0.000 1.047 17 V CA -0.148 62.166 62.300 0.024 0.000 0.955 17 V CB 1.134 32.903 31.823 -0.090 0.000 0.988 17 V HN 0.347 nan 8.190 nan 0.000 0.471 18 Q N 3.741 123.549 119.800 0.014 0.000 2.365 18 Q HA 0.531 4.871 4.340 0.000 0.000 0.269 18 Q C -1.119 174.888 176.000 0.012 0.000 1.061 18 Q CA -0.439 55.294 55.803 -0.118 0.000 0.816 18 Q CB 2.832 31.556 28.738 -0.024 0.000 1.325 18 Q HN 0.661 nan 8.270 nan 0.000 0.446 19 F N 2.148 122.051 119.950 -0.078 0.000 2.420 19 F HA 0.193 4.720 4.527 0.000 0.000 0.352 19 F C 1.214 176.962 175.800 -0.087 0.000 1.108 19 F CA -0.439 57.526 58.000 -0.058 0.000 1.162 19 F CB 0.772 39.711 39.000 -0.101 0.000 1.118 19 F HN 0.564 nan 8.300 nan 0.000 0.510 20 I N 2.929 123.574 120.570 0.125 0.000 2.500 20 I HA -0.198 3.972 4.170 0.000 0.000 0.252 20 I C 2.399 178.530 176.117 0.023 0.000 1.142 20 I CA 0.814 62.138 61.300 0.040 0.000 1.451 20 I CB -0.217 37.748 38.000 -0.058 0.000 1.093 20 I HN 0.626 nan 8.210 nan 0.000 0.430 21 K N 1.719 122.102 120.400 -0.028 0.000 1.991 21 K HA -0.172 4.148 4.320 0.000 0.000 0.212 21 K C -0.617 175.966 176.600 -0.028 0.000 1.049 21 K CA 1.857 58.111 56.287 -0.055 0.000 0.932 21 K CB -0.961 31.460 32.500 -0.132 0.000 0.717 21 K HN 0.153 nan 8.250 nan 0.000 0.441 22 P HA -0.148 nan 4.420 nan 0.000 0.222 22 P C 1.350 178.647 177.300 -0.005 0.000 1.147 22 P CA 1.185 64.277 63.100 -0.013 0.000 0.790 22 P CB -0.102 31.595 31.700 -0.004 0.000 0.780 23 I N -0.740 119.830 120.570 -0.000 0.000 2.406 23 I HA -0.089 4.081 4.170 0.000 0.000 0.249 23 I C 2.036 178.169 176.117 0.026 0.000 1.122 23 I CA 1.156 62.463 61.300 0.012 0.000 1.431 23 I CB -0.509 37.507 38.000 0.027 0.000 1.087 23 I HN -0.057 nan 8.210 nan 0.000 0.424 24 L N 0.816 122.059 121.223 0.033 0.000 2.653 24 L HA 0.062 4.402 4.340 0.000 0.000 0.232 24 L C 2.516 179.395 176.870 0.014 0.000 1.169 24 L CA 0.072 54.930 54.840 0.031 0.000 0.951 24 L CB -0.636 41.455 42.059 0.054 0.000 1.181 24 L HN 0.252 nan 8.230 nan 0.000 0.460 25 E N 0.944 121.148 120.200 0.007 0.000 2.046 25 E HA -0.115 4.235 4.350 0.000 0.000 0.190 25 E C 1.691 178.292 176.600 0.002 0.000 0.982 25 E CA 1.254 57.655 56.400 0.001 0.000 0.800 25 E CB -0.376 29.323 29.700 -0.003 0.000 0.756 25 E HN 0.458 nan 8.360 nan 0.000 0.449 26 K N 0.840 121.242 120.400 0.004 0.000 2.121 26 K HA 0.588 4.908 4.320 0.000 0.000 0.235 26 K C -0.212 176.389 176.600 0.001 0.000 1.200 26 K CA 0.182 56.470 56.287 0.001 0.000 1.115 26 K CB -1.264 31.238 32.500 0.002 0.000 1.474 26 K HN 0.427 nan 8.250 nan 0.000 0.295 27 L N 0.642 121.867 121.223 0.003 0.000 2.565 27 L HA 0.310 4.650 4.340 0.000 0.000 0.261 27 L C -0.230 176.643 176.870 0.004 0.000 0.932 27 L CA -0.902 53.941 54.840 0.005 0.000 0.878 27 L CB 2.499 44.572 42.059 0.023 0.000 1.333 27 L HN 0.706 nan 8.230 nan 0.000 0.409 28 E N 2.672 122.859 120.200 -0.022 0.000 2.366 28 E HA 0.107 4.457 4.350 0.000 0.000 0.266 28 E C 0.038 176.623 176.600 -0.026 0.000 1.051 28 E CA -0.113 56.267 56.400 -0.034 0.000 0.884 28 E CB 0.519 30.182 29.700 -0.061 0.000 1.006 28 E HN 0.627 nan 8.360 nan 0.000 0.417 29 N N 1.015 119.720 118.700 0.009 0.000 2.741 29 N HA -0.157 4.583 4.740 0.000 0.000 0.250 29 N C -1.603 174.016 175.510 0.181 0.000 1.115 29 N CA 0.917 54.010 53.050 0.070 0.000 0.724 29 N CB -1.120 37.383 38.487 0.027 0.000 1.090 29 N HN 0.184 nan 8.380 nan 0.000 0.558 30 V N 0.336 120.319 119.914 0.114 0.000 2.531 30 V HA 0.374 4.494 4.120 0.000 0.000 0.301 30 V C 0.090 176.203 176.094 0.032 0.000 1.034 30 V CA -0.678 61.672 62.300 0.085 0.000 0.865 30 V CB 2.323 34.196 31.823 0.084 0.000 0.995 30 V HN 0.034 nan 8.190 nan 0.000 0.424 31 E N 3.510 123.717 120.200 0.011 0.000 2.199 31 E HA 0.723 5.073 4.350 0.000 0.000 0.265 31 E C -1.517 175.069 176.600 -0.023 0.000 0.882 31 E CA -0.611 55.785 56.400 -0.007 0.000 0.759 31 E CB 2.871 32.566 29.700 -0.010 0.000 1.148 31 E HN 0.401 nan 8.360 nan 0.000 0.412 32 V N 1.830 121.723 119.914 -0.033 0.000 2.686 32 V HA 0.486 4.606 4.120 0.000 0.000 0.306 32 V C 0.341 176.383 176.094 -0.087 0.000 1.065 32 V CA -0.847 61.421 62.300 -0.052 0.000 0.894 32 V CB 2.132 33.936 31.823 -0.032 0.000 1.004 32 V HN 0.805 nan 8.190 nan 0.000 0.424 33 G N 2.330 111.062 108.800 -0.113 0.000 2.503 33 G HA2 0.489 4.449 3.960 0.000 0.000 0.257 33 G HA3 0.489 4.449 3.960 0.000 0.000 0.257 33 G C -0.324 174.440 174.900 -0.228 0.000 1.214 33 G CA -0.288 44.727 45.100 -0.142 0.000 0.839 33 G HN 0.721 nan 8.290 nan 0.000 0.559 34 E N -0.409 119.620 120.200 -0.285 0.000 2.415 34 E HA 0.219 4.569 4.350 0.000 0.000 0.262 34 E C -0.271 175.924 176.600 -0.676 0.000 1.038 34 E CA 0.607 56.676 56.400 -0.551 0.000 0.921 34 E CB 0.166 29.528 29.700 -0.564 0.000 0.950 34 E HN 0.588 nan 8.360 nan 0.000 0.438 35 Y N -1.288 118.512 120.300 -0.833 0.000 4.779 35 Y HA -0.328 4.222 4.550 0.000 0.000 0.284 35 Y C 0.581 176.253 175.900 -0.381 0.000 0.973 35 Y CA 0.826 58.360 58.100 -0.943 0.000 1.792 35 Y CB -1.494 36.314 38.460 -1.087 0.000 1.120 35 Y HN 0.324 nan 8.280 nan 0.000 0.450 36 S N 1.311 116.902 115.700 -0.181 0.000 2.533 36 S HA 0.368 4.838 4.470 0.000 0.000 0.282 36 S C -0.388 174.317 174.600 0.174 0.000 1.304 36 S CA 0.068 58.271 58.200 0.005 0.000 1.063 36 S CB 0.194 63.330 63.200 -0.106 0.000 0.881 36 S HN 0.331 nan 8.310 nan 0.000 0.493 37 Y N 1.283 121.642 120.300 0.099 0.000 2.602 37 Y HA 0.769 5.319 4.550 0.000 0.000 0.342 37 Y C -1.192 174.717 175.900 0.014 0.000 1.029 37 Y CA -1.688 56.488 58.100 0.128 0.000 1.080 37 Y CB 0.867 39.436 38.460 0.181 0.000 1.284 37 Y HN 0.537 nan 8.280 nan 0.000 0.485 38 Y N 1.823 122.047 120.300 -0.126 0.000 2.409 38 Y HA 0.461 5.011 4.550 0.000 0.000 0.343 38 Y C -1.512 174.431 175.900 0.070 0.000 0.973 38 Y CA -1.729 56.225 58.100 -0.243 0.000 1.064 38 Y CB 1.797 40.051 38.460 -0.343 0.000 1.207 38 Y HN 0.833 nan 8.280 nan 0.000 0.452 39 D N 3.784 123.870 120.400 -0.524 0.000 2.454 39 D HA 0.179 4.819 4.640 0.000 0.000 0.225 39 D C -0.648 175.210 176.300 -0.737 0.000 1.081 39 D CA 0.106 53.881 54.000 -0.376 0.000 0.864 39 D CB 1.016 41.778 40.800 -0.064 0.000 1.040 39 D HN 0.494 nan 8.370 nan 0.000 0.517 40 S N 3.309 118.691 115.700 -0.530 0.000 2.560 40 S HA 0.029 4.499 4.470 0.000 0.000 0.284 40 S C 1.310 175.825 174.600 -0.141 0.000 1.327 40 S CA -0.150 57.849 58.200 -0.334 0.000 1.055 40 S CB 0.937 64.165 63.200 0.046 0.000 0.868 40 S HN 0.539 nan 8.310 nan 0.000 0.506 41 K N 2.872 123.265 120.400 -0.011 0.000 2.044 41 K HA 0.148 4.468 4.320 0.000 0.000 0.204 41 K C 0.805 177.429 176.600 0.041 0.000 1.049 41 K CA 1.066 57.371 56.287 0.030 0.000 0.945 41 K CB 0.055 32.606 32.500 0.085 0.000 0.724 41 K HN 0.596 nan 8.250 nan 0.000 0.440 42 N N -1.788 116.953 118.700 0.068 0.000 2.184 42 N HA 0.140 4.880 4.740 0.000 0.000 0.234 42 N C -0.070 175.477 175.510 0.062 0.000 1.282 42 N CA 0.763 53.846 53.050 0.055 0.000 0.877 42 N CB 1.989 40.508 38.487 0.053 0.000 1.184 42 N HN 0.394 nan 8.380 nan 0.000 0.510 43 G N 1.385 110.236 108.800 0.085 0.000 2.231 43 G HA2 -0.241 3.719 3.960 0.000 0.000 0.206 43 G HA3 -0.241 3.719 3.960 0.000 0.000 0.206 43 G C 0.011 174.998 174.900 0.145 0.000 0.996 43 G CA -0.030 45.129 45.100 0.097 0.000 0.645 43 G HN 0.377 nan 8.290 nan 0.000 0.498 44 E N 2.237 122.536 120.200 0.165 0.000 2.415 44 E HA 0.394 4.744 4.350 0.000 0.000 0.262 44 E C 0.469 177.224 176.600 0.258 0.000 1.038 44 E CA 0.672 57.177 56.400 0.174 0.000 0.921 44 E CB 0.299 30.086 29.700 0.145 0.000 0.950 44 E HN 0.653 nan 8.360 nan 0.000 0.438 45 T N -0.019 114.649 114.554 0.190 0.000 2.899 45 T HA 0.232 4.582 4.350 0.000 0.000 0.284 45 T C 0.660 175.426 174.700 0.111 0.000 1.004 45 T CA -0.769 61.452 62.100 0.201 0.000 1.043 45 T CB 0.480 69.434 68.868 0.142 0.000 1.013 45 T HN 0.454 nan 8.240 nan 0.000 0.518 46 F N 1.801 121.696 119.950 -0.090 0.000 2.365 46 F HA -0.043 4.484 4.527 0.000 0.000 0.300 46 F C 2.102 177.752 175.800 -0.250 0.000 1.090 46 F CA 1.271 59.040 58.000 -0.385 0.000 1.408 46 F CB -0.396 38.340 39.000 -0.440 0.000 1.060 46 F HN 0.785 nan 8.300 nan 0.000 0.534 47 D N -0.327 119.975 120.400 -0.163 0.000 2.221 47 D HA -0.219 4.421 4.640 0.000 0.000 0.204 47 D C 1.416 177.558 176.300 -0.263 0.000 0.982 47 D CA 0.868 54.740 54.000 -0.212 0.000 0.857 47 D CB -0.487 40.264 40.800 -0.081 0.000 0.934 47 D HN 0.235 nan 8.370 nan 0.000 0.475 48 K N 0.115 120.385 120.400 -0.215 0.000 2.442 48 K HA -0.025 4.295 4.320 0.000 0.000 0.198 48 K C 1.836 178.268 176.600 -0.280 0.000 1.042 48 K CA 0.514 56.688 56.287 -0.189 0.000 0.958 48 K CB -0.046 32.397 32.500 -0.095 0.000 0.766 48 K HN 0.320 nan 8.250 nan 0.000 0.474 49 Q N -0.103 119.406 119.800 -0.486 0.000 2.360 49 Q HA 0.201 4.541 4.340 0.000 0.000 0.202 49 Q C 0.386 176.054 176.000 -0.553 0.000 0.915 49 Q CA 0.133 55.605 55.803 -0.551 0.000 0.943 49 Q CB 0.468 28.713 28.738 -0.821 0.000 1.064 49 Q HN 0.280 nan 8.270 nan 0.000 0.511 50 I N 1.910 122.166 120.570 -0.523 0.000 2.307 50 I HA 0.212 4.382 4.170 0.000 0.000 0.289 50 I C -0.385 175.561 176.117 -0.285 0.000 1.021 50 I CA -0.226 60.839 61.300 -0.393 0.000 1.224 50 I CB 0.777 38.564 38.000 -0.355 0.000 1.376 50 I HN -0.168 nan 8.210 nan 0.000 0.470 51 L N 6.600 127.664 121.223 -0.264 0.000 2.334 51 L HA 0.434 4.774 4.340 0.000 0.000 0.273 51 L C -0.337 176.377 176.870 -0.260 0.000 1.013 51 L CA -0.941 53.686 54.840 -0.354 0.000 0.816 51 L CB 0.934 42.755 42.059 -0.397 0.000 1.278 51 L HN 0.586 nan 8.230 nan 0.000 0.431 52 Y N -0.038 120.093 120.300 -0.283 0.000 3.589 52 Y HA -0.294 4.256 4.550 0.000 0.000 0.218 52 Y C 0.483 175.926 175.900 -0.762 0.000 1.234 52 Y CA 0.306 58.042 58.100 -0.607 0.000 1.576 52 Y CB -1.906 36.353 38.460 -0.334 0.000 1.487 52 Y HN 0.573 nan 8.280 nan 0.000 0.616 53 H N 0.638 119.362 119.070 -0.577 0.000 2.685 53 H HA 0.340 4.896 4.556 0.000 0.000 0.286 53 H C -0.915 174.282 175.328 -0.218 0.000 1.102 53 H CA -0.796 55.042 56.048 -0.349 0.000 1.254 53 H CB 0.346 29.999 29.762 -0.181 0.000 1.397 53 H HN 0.096 nan 8.280 nan 0.000 0.473 54 Y N 5.421 125.704 120.300 -0.029 0.000 2.328 54 Y HA 0.225 4.775 4.550 0.000 0.000 0.337 54 Y C -1.757 174.056 175.900 -0.145 0.000 0.966 54 Y CA -3.327 54.720 58.100 -0.088 0.000 1.136 54 Y CB 1.250 39.701 38.460 -0.016 0.000 1.170 54 Y HN 0.611 nan 8.280 nan 0.000 0.470 55 P HA -0.200 nan 4.420 nan 0.000 0.217 55 P C 1.900 179.194 177.300 -0.010 0.000 1.148 55 P CA 1.362 64.419 63.100 -0.072 0.000 0.828 55 P CB 0.410 32.070 31.700 -0.066 0.000 0.783 56 I N -1.101 119.483 120.570 0.023 0.000 2.335 56 I HA -0.228 3.942 4.170 0.000 0.000 0.251 56 I C 1.616 177.753 176.117 0.034 0.000 1.129 56 I CA 1.445 62.757 61.300 0.020 0.000 1.402 56 I CB -0.096 37.910 38.000 0.010 0.000 1.069 56 I HN -0.105 nan 8.210 nan 0.000 0.424 57 L N 0.072 121.333 121.223 0.063 0.000 2.492 57 L HA -0.012 4.328 4.340 0.000 0.000 0.223 57 L C 1.167 178.065 176.870 0.046 0.000 1.132 57 L CA 0.568 55.446 54.840 0.063 0.000 0.850 57 L CB -0.493 41.624 42.059 0.096 0.000 0.966 57 L HN 0.405 nan 8.230 nan 0.000 0.454 58 N N 0.103 118.824 118.700 0.035 0.000 2.863 58 N HA -0.171 4.569 4.740 0.000 0.000 0.245 58 N C -0.227 175.315 175.510 0.053 0.000 1.001 58 N CA 1.056 54.124 53.050 0.030 0.000 0.901 58 N CB -0.976 37.523 38.487 0.021 0.000 1.124 58 N HN 0.585 nan 8.380 nan 0.000 0.582 59 D N 0.008 120.459 120.400 0.086 0.000 2.345 59 D HA 0.356 4.996 4.640 0.000 0.000 0.247 59 D C 0.030 176.440 176.300 0.184 0.000 1.108 59 D CA 0.226 54.287 54.000 0.100 0.000 0.894 59 D CB 0.901 41.747 40.800 0.078 0.000 1.203 59 D HN 0.112 nan 8.370 nan 0.000 0.430 60 K N 0.649 121.108 120.400 0.099 0.000 2.156 60 K HA 0.509 4.829 4.320 0.000 0.000 0.254 60 K C -0.733 175.860 176.600 -0.012 0.000 0.950 60 K CA -0.942 55.403 56.287 0.096 0.000 0.849 60 K CB 1.659 34.188 32.500 0.049 0.000 1.100 60 K HN 0.364 nan 8.250 nan 0.000 0.434 61 L N 1.245 122.433 121.223 -0.058 0.000 2.296 61 L HA 0.686 5.026 4.340 0.000 0.000 0.286 61 L C -0.987 175.853 176.870 -0.051 0.000 1.023 61 L CA 0.018 54.785 54.840 -0.122 0.000 0.812 61 L CB 0.767 42.684 42.059 -0.236 0.000 1.223 61 L HN 0.610 nan 8.230 nan 0.000 0.421 62 K N 5.744 126.112 120.400 -0.053 0.000 2.397 62 K HA 0.823 5.143 4.320 0.000 0.000 0.253 62 K C -1.301 175.263 176.600 -0.060 0.000 0.932 62 K CA -0.223 56.037 56.287 -0.045 0.000 0.795 62 K CB 1.389 33.864 32.500 -0.041 0.000 1.159 62 K HN 0.683 nan 8.250 nan 0.000 0.424 63 I N 2.020 122.553 120.570 -0.062 0.000 2.545 63 I HA 0.541 4.711 4.170 0.000 0.000 0.292 63 I C 1.002 177.053 176.117 -0.110 0.000 1.040 63 I CA -1.148 60.102 61.300 -0.082 0.000 1.068 63 I CB 2.587 40.551 38.000 -0.061 0.000 1.251 63 I HN 0.832 nan 8.210 nan 0.000 0.424 64 G N 4.471 113.179 108.800 -0.154 0.000 2.508 64 G HA2 0.373 4.333 3.960 0.000 0.000 0.278 64 G HA3 0.373 4.333 3.960 0.000 0.000 0.278 64 G C -0.383 174.406 174.900 -0.186 0.000 1.389 64 G CA -0.540 44.443 45.100 -0.195 0.000 1.050 64 G HN 0.525 nan 8.290 nan 0.000 0.522 65 K N -1.462 118.819 120.400 -0.198 0.000 2.098 65 K HA 0.415 4.735 4.320 0.000 0.000 0.257 65 K C -0.533 176.038 176.600 -0.048 0.000 0.999 65 K CA -0.448 55.750 56.287 -0.149 0.000 0.924 65 K CB 0.664 33.164 32.500 0.000 0.000 1.028 65 K HN 0.280 nan 8.250 nan 0.000 0.466 66 F N -1.088 118.887 119.950 0.042 0.000 3.057 66 F HA -0.281 4.246 4.527 0.000 0.000 0.287 66 F C -0.049 175.797 175.800 0.076 0.000 0.834 66 F CA -0.139 57.939 58.000 0.129 0.000 1.147 66 F CB -2.250 36.862 39.000 0.186 0.000 1.245 66 F HN 0.378 nan 8.300 nan 0.000 0.509 67 C N 0.428 119.780 119.300 0.086 0.000 2.459 67 C HA 0.633 5.093 4.460 0.000 0.000 0.374 67 C C 0.942 175.928 174.990 -0.006 0.000 1.241 67 C CA -0.430 58.603 59.018 0.025 0.000 2.352 67 C CB 1.346 29.038 27.740 -0.080 0.000 2.490 67 C HN 0.422 nan 8.230 nan 0.000 0.583 68 S N 2.256 117.930 115.700 -0.043 0.000 2.566 68 S HA 0.564 5.034 4.470 0.000 0.000 0.324 68 S C -0.631 173.841 174.600 -0.214 0.000 1.081 68 S CA -0.229 57.773 58.200 -0.330 0.000 1.105 68 S CB 0.301 63.499 63.200 -0.003 0.000 0.981 68 S HN 0.524 nan 8.310 nan 0.000 0.464 69 I N 2.931 123.197 120.570 -0.506 0.000 2.382 69 I HA 0.399 4.569 4.170 0.000 0.000 0.285 69 I C 0.981 177.051 176.117 -0.077 0.000 1.007 69 I CA -0.661 60.523 61.300 -0.193 0.000 1.142 69 I CB 1.308 39.140 38.000 -0.280 0.000 1.289 69 I HN 0.681 nan 8.210 nan 0.000 0.453 70 G N 6.879 115.721 108.800 0.071 0.000 2.634 70 G HA2 0.358 4.318 3.960 0.000 0.000 0.255 70 G HA3 0.358 4.318 3.960 0.000 0.000 0.255 70 G C -2.659 172.296 174.900 0.091 0.000 1.205 70 G CA -1.023 44.128 45.100 0.085 0.000 0.884 70 G HN 0.299 nan 8.290 nan 0.000 0.549 71 P HA 0.188 nan 4.420 nan 0.000 0.268 71 P C 0.881 178.287 177.300 0.178 0.000 1.204 71 P CA 1.194 64.290 63.100 -0.006 0.000 0.768 71 P CB 1.045 32.722 31.700 -0.038 0.000 0.842 72 G N 1.385 110.383 108.800 0.330 0.000 2.199 72 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 72 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 72 G C 0.119 175.139 174.900 0.200 0.000 0.982 72 G CA -0.076 45.163 45.100 0.230 0.000 0.632 72 G HN 0.536 nan 8.290 nan 0.000 0.529 73 V N 2.444 122.524 119.914 0.277 0.000 2.617 73 V HA 0.439 4.559 4.120 0.000 0.000 0.304 73 V C 1.133 177.294 176.094 0.112 0.000 1.040 73 V CA 1.179 63.593 62.300 0.191 0.000 1.149 73 V CB 0.848 32.819 31.823 0.246 0.000 0.914 73 V HN 0.892 nan 8.190 nan 0.000 0.487 74 T N 3.420 117.989 114.554 0.026 0.000 2.908 74 T HA 0.789 5.139 4.350 0.000 0.000 0.290 74 T C -0.781 173.880 174.700 -0.065 0.000 1.034 74 T CA -0.729 61.331 62.100 -0.067 0.000 1.010 74 T CB 1.844 70.674 68.868 -0.064 0.000 1.068 74 T HN 0.322 nan 8.240 nan 0.000 0.481 75 I N 2.702 123.192 120.570 -0.134 0.000 2.410 75 I HA 0.341 4.511 4.170 0.000 0.000 0.286 75 I C -0.757 175.288 176.117 -0.119 0.000 1.009 75 I CA -1.152 60.079 61.300 -0.115 0.000 1.111 75 I CB 1.630 39.546 38.000 -0.140 0.000 1.262 75 I HN 0.489 nan 8.210 nan 0.000 0.443 76 I N 6.848 127.381 120.570 -0.061 0.000 2.304 76 I HA 0.335 4.505 4.170 0.000 0.000 0.291 76 I C 0.364 176.454 176.117 -0.044 0.000 1.018 76 I CA -0.315 60.987 61.300 0.003 0.000 1.260 76 I CB 0.831 38.854 38.000 0.037 0.000 1.390 76 I HN 0.487 nan 8.210 nan 0.000 0.475 77 M N 4.614 124.181 119.600 -0.056 0.000 2.513 77 M HA 0.313 4.793 4.480 0.000 0.000 0.250 77 M C 1.310 177.583 176.300 -0.045 0.000 1.145 77 M CA -0.392 54.854 55.300 -0.090 0.000 0.948 77 M CB 0.148 32.651 32.600 -0.161 0.000 1.405 77 M HN 0.352 nan 8.290 nan 0.000 0.546 78 N N 0.399 119.081 118.700 -0.030 0.000 2.521 78 N HA -0.013 4.727 4.740 0.000 0.000 0.188 78 N C 1.317 176.805 175.510 -0.038 0.000 1.146 78 N CA 0.501 53.535 53.050 -0.027 0.000 0.893 78 N CB 0.024 38.514 38.487 0.006 0.000 0.975 78 N HN 0.807 nan 8.380 nan 0.000 0.451 79 G N 0.315 109.064 108.800 -0.084 0.000 2.559 79 G HA2 -0.064 3.896 3.960 0.000 0.000 0.216 79 G HA3 -0.064 3.896 3.960 0.000 0.000 0.216 79 G C 1.295 176.147 174.900 -0.079 0.000 1.126 79 G CA 0.631 45.706 45.100 -0.042 0.000 0.778 79 G HN 0.320 nan 8.290 nan 0.000 0.543 80 A N 0.182 122.783 122.820 -0.364 0.000 2.308 80 A HA 0.277 4.597 4.320 0.000 0.000 0.217 80 A C 0.740 178.225 177.584 -0.165 0.000 1.216 80 A CA -0.434 51.265 52.037 -0.563 0.000 0.864 80 A CB -0.011 18.269 19.000 -1.200 0.000 0.902 80 A HN 0.257 nan 8.150 nan 0.000 0.499 81 N N 1.470 120.122 118.700 -0.080 0.000 2.454 81 N HA 0.084 4.824 4.740 0.000 0.000 0.254 81 N C -0.386 175.172 175.510 0.079 0.000 1.228 81 N CA 0.599 53.658 53.050 0.015 0.000 0.900 81 N CB 0.089 38.576 38.487 0.000 0.000 1.089 81 N HN 0.456 nan 8.380 nan 0.000 0.449 82 H N 0.428 119.462 119.070 -0.061 0.000 2.533 82 H HA 0.237 4.793 4.556 0.000 0.000 0.343 82 H C 0.293 175.611 175.328 -0.017 0.000 1.160 82 H CA -0.795 55.229 56.048 -0.040 0.000 1.218 82 H CB 1.993 31.731 29.762 -0.041 0.000 1.566 82 H HN 0.336 nan 8.280 nan 0.000 0.522 83 R N 2.396 122.938 120.500 0.069 0.000 2.570 83 R HA 0.022 4.362 4.340 0.000 0.000 0.277 83 R C 0.406 176.756 176.300 0.083 0.000 1.039 83 R CA 0.319 56.455 56.100 0.060 0.000 1.065 83 R CB 0.325 30.651 30.300 0.044 0.000 0.964 83 R HN 0.732 nan 8.270 nan 0.000 0.428 84 M N 2.307 121.941 119.600 0.057 0.000 3.056 84 M HA 0.158 4.638 4.480 0.000 0.000 0.457 84 M C -0.290 176.029 176.300 0.033 0.000 1.407 84 M CA -0.472 54.858 55.300 0.049 0.000 0.797 84 M CB 0.890 33.513 32.600 0.039 0.000 1.522 84 M HN 0.499 nan 8.290 nan 0.000 0.531 85 D N 0.751 121.169 120.400 0.030 0.000 2.347 85 D HA 0.176 4.816 4.640 0.000 0.000 0.213 85 D C 0.821 177.134 176.300 0.021 0.000 0.985 85 D CA 1.001 55.014 54.000 0.021 0.000 0.879 85 D CB 0.518 41.327 40.800 0.016 0.000 0.919 85 D HN 0.499 nan 8.370 nan 0.000 0.526 86 G N 0.229 109.049 108.800 0.033 0.000 3.198 86 G HA2 0.263 4.223 3.960 0.000 0.000 0.166 86 G HA3 0.263 4.223 3.960 0.000 0.000 0.166 86 G C -1.020 173.915 174.900 0.057 0.000 1.134 86 G CA -0.154 44.966 45.100 0.035 0.000 0.941 86 G HN 0.161 nan 8.290 nan 0.000 0.639 87 S N 0.067 115.817 115.700 0.084 0.000 2.552 87 S HA 0.281 4.751 4.470 0.000 0.000 0.289 87 S C 1.687 176.373 174.600 0.142 0.000 1.304 87 S CA 0.857 59.129 58.200 0.121 0.000 1.063 87 S CB 0.701 64.017 63.200 0.193 0.000 0.848 87 S HN 1.059 nan 8.310 nan 0.000 0.499 88 T N 2.774 117.408 114.554 0.133 0.000 3.129 88 T HA 0.081 4.431 4.350 0.000 0.000 0.251 88 T C 0.437 175.287 174.700 0.249 0.000 1.117 88 T CA -0.040 62.167 62.100 0.180 0.000 1.034 88 T CB -0.482 68.445 68.868 0.100 0.000 0.968 88 T HN 0.647 nan 8.240 nan 0.000 0.526 89 Y N 4.378 124.680 120.300 0.003 0.000 2.465 89 Y HA 0.294 4.844 4.550 0.000 0.000 0.331 89 Y C -2.125 173.660 175.900 -0.192 0.000 1.102 89 Y CA -2.486 55.514 58.100 -0.168 0.000 1.358 89 Y CB 1.037 39.179 38.460 -0.529 0.000 1.213 89 Y HN 0.054 nan 8.280 nan 0.000 0.525 90 P HA 0.079 nan 4.420 nan 0.000 0.219 90 P C 0.111 177.317 177.300 -0.156 0.000 1.832 90 P CA 0.082 63.005 63.100 -0.295 0.000 1.014 90 P CB -0.535 30.951 31.700 -0.357 0.000 1.939 91 F N 1.949 121.910 119.950 0.018 0.000 2.115 91 F HA -0.304 4.223 4.527 0.000 0.000 0.300 91 F C 2.448 178.503 175.800 0.426 0.000 1.092 91 F CA 1.965 60.090 58.000 0.209 0.000 1.245 91 F CB -1.239 37.607 39.000 -0.256 0.000 0.995 91 F HN 0.234 nan 8.300 nan 0.000 0.481 92 N N 1.402 120.340 118.700 0.398 0.000 2.272 92 N HA -0.214 4.526 4.740 0.000 0.000 0.185 92 N C 1.659 177.266 175.510 0.162 0.000 1.014 92 N CA 1.528 54.748 53.050 0.284 0.000 0.870 92 N CB -0.995 37.581 38.487 0.148 0.000 0.975 92 N HN 0.383 nan 8.380 nan 0.000 0.433 93 L N -0.845 120.373 121.223 -0.008 0.000 2.191 93 L HA -0.048 4.292 4.340 0.000 0.000 0.212 93 L C 1.523 178.200 176.870 -0.322 0.000 1.103 93 L CA 1.097 55.760 54.840 -0.295 0.000 0.769 93 L CB -0.396 41.276 42.059 -0.644 0.000 0.908 93 L HN 0.027 nan 8.230 nan 0.000 0.438 94 F N -0.509 119.542 119.950 0.169 0.000 2.789 94 F HA 0.206 4.733 4.527 0.000 0.000 0.300 94 F C 1.902 177.745 175.800 0.072 0.000 1.132 94 F CA 0.414 58.494 58.000 0.133 0.000 1.404 94 F CB -0.564 38.559 39.000 0.205 0.000 1.114 94 F HN 0.153 nan 8.300 nan 0.000 0.584 95 G N 0.915 109.859 108.800 0.240 0.000 2.582 95 G HA2 -0.393 3.567 3.960 0.000 0.000 0.288 95 G HA3 -0.393 3.567 3.960 0.000 0.000 0.288 95 G C 0.508 175.455 174.900 0.078 0.000 1.247 95 G CA 0.156 45.344 45.100 0.146 0.000 0.972 95 G HN 0.378 nan 8.290 nan 0.000 0.557 96 N N 0.596 119.298 118.700 0.003 0.000 2.721 96 N HA -0.210 4.530 4.740 0.000 0.000 0.249 96 N C 1.572 177.048 175.510 -0.056 0.000 1.072 96 N CA 2.573 55.581 53.050 -0.070 0.000 0.710 96 N CB -1.311 37.071 38.487 -0.175 0.000 0.993 96 N HN 2.499 nan 8.380 nan 0.000 0.547 97 G N -1.523 107.307 108.800 0.051 0.000 2.254 97 G HA2 -0.293 3.667 3.960 0.000 0.000 0.225 97 G HA3 -0.293 3.667 3.960 0.000 0.000 0.225 97 G C 0.506 175.590 174.900 0.306 0.000 1.003 97 G CA 0.327 45.501 45.100 0.122 0.000 0.622 97 G HN 0.316 nan 8.290 nan 0.000 0.507 98 W N 2.555 123.947 121.300 0.155 0.000 2.937 98 W HA 0.229 4.889 4.660 0.000 0.000 0.245 98 W C 2.243 178.867 176.519 0.176 0.000 1.306 98 W CA 0.952 58.461 57.345 0.272 0.000 1.470 98 W CB -0.178 29.524 29.460 0.403 0.000 1.132 98 W HN 0.666 nan 8.180 nan 0.000 0.675 99 E N 1.660 122.026 120.200 0.276 0.000 2.409 99 E HA -0.201 4.149 4.350 0.000 0.000 0.198 99 E C 1.426 178.045 176.600 0.032 0.000 1.024 99 E CA 1.150 57.636 56.400 0.143 0.000 0.861 99 E CB -0.656 29.093 29.700 0.083 0.000 0.788 99 E HN 0.446 nan 8.360 nan 0.000 0.521 100 K N 0.377 120.730 120.400 -0.077 0.000 2.504 100 K HA -0.075 4.245 4.320 0.000 0.000 0.195 100 K C 0.558 176.965 176.600 -0.321 0.000 1.036 100 K CA 0.701 56.853 56.287 -0.225 0.000 0.984 100 K CB -0.194 32.127 32.500 -0.298 0.000 0.788 100 K HN 0.101 nan 8.250 nan 0.000 0.488 101 H N 1.095 120.200 119.070 0.058 0.000 2.577 101 H HA 0.174 4.730 4.556 0.000 0.000 0.306 101 H C -0.253 175.096 175.328 0.036 0.000 1.109 101 H CA -0.320 55.739 56.048 0.019 0.000 1.063 101 H CB -0.287 29.458 29.762 -0.028 0.000 1.535 101 H HN 0.279 nan 8.280 nan 0.000 0.532 102 M N 3.166 122.815 119.600 0.082 0.000 2.228 102 M HA 0.188 4.668 4.480 0.000 0.000 0.351 102 M C -2.157 174.170 176.300 0.045 0.000 1.233 102 M CA -1.272 54.059 55.300 0.052 0.000 1.129 102 M CB 0.843 33.453 32.600 0.016 0.000 1.604 102 M HN -0.033 nan 8.290 nan 0.000 0.457 103 P HA 0.185 nan 4.420 nan 0.000 0.275 103 P C -1.473 175.836 177.300 0.015 0.000 1.227 103 P CA -0.021 63.095 63.100 0.026 0.000 0.781 103 P CB 0.463 32.172 31.700 0.015 0.000 0.906 104 K N 1.556 121.965 120.400 0.015 0.000 2.258 104 K HA 0.149 4.469 4.320 0.000 0.000 0.264 104 K C 1.666 178.271 176.600 0.010 0.000 1.007 104 K CA -0.447 55.846 56.287 0.010 0.000 0.941 104 K CB 0.214 32.720 32.500 0.009 0.000 0.966 104 K HN 0.331 nan 8.250 nan 0.000 0.480 105 L N 1.370 122.598 121.223 0.008 0.000 2.081 105 L HA -0.254 4.086 4.340 0.000 0.000 0.212 105 L C 1.698 178.575 176.870 0.012 0.000 1.080 105 L CA 1.445 56.292 54.840 0.011 0.000 0.754 105 L CB -0.568 41.498 42.059 0.011 0.000 0.893 105 L HN 0.800 nan 8.230 nan 0.000 0.433 106 D N -0.957 119.449 120.400 0.010 0.000 2.378 106 D HA -0.179 4.461 4.640 0.000 0.000 0.227 106 D C 1.694 178.000 176.300 0.011 0.000 1.012 106 D CA 0.748 54.753 54.000 0.010 0.000 0.905 106 D CB -0.132 40.673 40.800 0.008 0.000 0.895 106 D HN 0.402 nan 8.370 nan 0.000 0.532 107 Q N -0.447 119.361 119.800 0.013 0.000 2.356 107 Q HA 0.267 4.607 4.340 0.000 0.000 0.205 107 Q C 0.264 176.274 176.000 0.016 0.000 0.901 107 Q CA -0.055 55.757 55.803 0.015 0.000 0.938 107 Q CB 0.817 29.565 28.738 0.018 0.000 1.081 107 Q HN 0.327 nan 8.270 nan 0.000 0.517 108 L N 1.872 123.103 121.223 0.015 0.000 2.334 108 L HA 0.367 4.707 4.340 0.000 0.000 0.277 108 L C -2.199 174.680 176.870 0.014 0.000 1.075 108 L CA -2.320 52.529 54.840 0.015 0.000 0.804 108 L CB 0.679 42.747 42.059 0.014 0.000 1.174 108 L HN -0.182 nan 8.230 nan 0.000 0.438 109 P HA 0.108 nan 4.420 nan 0.000 0.264 109 P C -0.721 176.584 177.300 0.007 0.000 1.193 109 P CA 0.367 63.472 63.100 0.009 0.000 0.763 109 P CB 0.339 32.043 31.700 0.008 0.000 0.810 110 I N 4.351 124.925 120.570 0.006 0.000 2.388 110 I HA 0.159 4.329 4.170 0.000 0.000 0.281 110 I C 1.290 177.408 176.117 0.000 0.000 1.046 110 I CA -0.290 61.014 61.300 0.006 0.000 1.187 110 I CB 0.947 38.952 38.000 0.008 0.000 1.351 110 I HN 0.237 nan 8.210 nan 0.000 0.472 111 K N 4.227 124.625 120.400 -0.004 0.000 2.400 111 K HA 0.320 4.640 4.320 0.000 0.000 0.194 111 K C 0.871 177.464 176.600 -0.012 0.000 1.033 111 K CA 0.168 56.448 56.287 -0.011 0.000 1.021 111 K CB 0.529 33.018 32.500 -0.018 0.000 0.808 111 K HN 0.859 nan 8.250 nan 0.000 0.505 112 G N 1.720 110.515 108.800 -0.008 0.000 2.498 112 G HA2 -0.149 3.811 3.960 0.000 0.000 0.651 112 G HA3 -0.149 3.811 3.960 0.000 0.000 0.651 112 G C -1.528 173.364 174.900 -0.014 0.000 1.284 112 G CA -0.931 44.164 45.100 -0.008 0.000 0.950 112 G HN 0.056 nan 8.290 nan 0.000 0.511 113 D N -0.015 120.376 120.400 -0.014 0.000 2.358 113 D HA 0.558 5.198 4.640 0.000 0.000 0.244 113 D C 0.356 176.630 176.300 -0.043 0.000 1.163 113 D CA 0.469 54.455 54.000 -0.023 0.000 0.945 113 D CB 1.079 41.871 40.800 -0.014 0.000 1.152 113 D HN 0.386 nan 8.370 nan 0.000 0.451 114 T N 1.226 115.741 114.554 -0.065 0.000 2.770 114 T HA 0.530 4.880 4.350 0.000 0.000 0.283 114 T C 0.151 174.810 174.700 -0.069 0.000 0.988 114 T CA -0.444 61.612 62.100 -0.074 0.000 0.957 114 T CB 0.343 69.150 68.868 -0.103 0.000 0.930 114 T HN 0.143 nan 8.240 nan 0.000 0.443 115 I N 4.620 125.153 120.570 -0.062 0.000 2.439 115 I HA 0.454 4.624 4.170 0.000 0.000 0.283 115 I C -0.639 175.433 176.117 -0.076 0.000 1.023 115 I CA -0.648 60.614 61.300 -0.063 0.000 1.100 115 I CB 1.560 39.529 38.000 -0.051 0.000 1.238 115 I HN 0.458 nan 8.210 nan 0.000 0.445 116 I N 5.129 125.646 120.570 -0.088 0.000 2.378 116 I HA 0.424 4.594 4.170 0.000 0.000 0.291 116 I C 1.070 177.100 176.117 -0.146 0.000 0.992 116 I CA -0.270 60.965 61.300 -0.107 0.000 1.154 116 I CB 1.759 39.703 38.000 -0.093 0.000 1.315 116 I HN 0.629 nan 8.210 nan 0.000 0.448 117 G N 4.904 113.592 108.800 -0.185 0.000 2.468 117 G HA2 0.124 4.084 3.960 0.000 0.000 0.264 117 G HA3 0.124 4.084 3.960 0.000 0.000 0.264 117 G C -0.290 174.382 174.900 -0.381 0.000 1.460 117 G CA -0.452 44.486 45.100 -0.270 0.000 1.060 117 G HN 0.676 nan 8.290 nan 0.000 0.543 118 N N -0.672 117.634 118.700 -0.656 0.000 2.487 118 N HA 0.393 5.133 4.740 0.000 0.000 0.292 118 N C -0.436 174.584 175.510 -0.817 0.000 1.108 118 N CA -0.194 52.310 53.050 -0.910 0.000 0.956 118 N CB 1.430 38.762 38.487 -1.926 0.000 1.176 118 N HN 0.540 nan 8.380 nan 0.000 0.484 119 D N -0.242 119.893 120.400 -0.441 0.000 2.772 119 D HA -0.157 4.483 4.640 0.000 0.000 0.233 119 D C -1.370 174.867 176.300 -0.105 0.000 1.143 119 D CA 0.467 54.382 54.000 -0.141 0.000 0.700 119 D CB -0.781 39.961 40.800 -0.097 0.000 1.076 119 D HN 0.171 nan 8.370 nan 0.000 0.430 120 V N 0.984 120.833 119.914 -0.108 0.000 2.427 120 V HA 0.460 4.580 4.120 0.000 0.000 0.286 120 V C 0.198 176.352 176.094 0.100 0.000 1.034 120 V CA -0.722 61.545 62.300 -0.054 0.000 0.893 120 V CB 1.474 33.224 31.823 -0.122 0.000 0.982 120 V HN 0.321 nan 8.190 nan 0.000 0.452 121 W N 7.269 128.528 121.300 -0.068 0.000 2.294 121 W HA 0.645 5.305 4.660 0.000 0.000 0.314 121 W C -0.826 175.658 176.519 -0.058 0.000 1.044 121 W CA -1.762 55.555 57.345 -0.046 0.000 1.284 121 W CB 0.737 30.198 29.460 0.001 0.000 1.231 121 W HN 0.406 nan 8.180 nan 0.000 0.419 122 I N 7.336 127.903 120.570 -0.007 0.000 2.312 122 I HA 0.354 4.524 4.170 0.000 0.000 0.290 122 I C 1.272 177.259 176.117 -0.216 0.000 1.008 122 I CA -0.701 60.493 61.300 -0.178 0.000 1.226 122 I CB 0.597 38.557 38.000 -0.066 0.000 1.371 122 I HN 0.562 nan 8.210 nan 0.000 0.468 123 G N 4.875 113.419 108.800 -0.426 0.000 2.651 123 G HA2 0.115 4.075 3.960 0.000 0.000 0.260 123 G HA3 0.115 4.075 3.960 0.000 0.000 0.260 123 G C -0.147 174.721 174.900 -0.053 0.000 1.216 123 G CA -0.583 44.348 45.100 -0.282 0.000 0.913 123 G HN 0.663 nan 8.290 nan 0.000 0.535 124 K N 0.157 120.570 120.400 0.022 0.000 2.530 124 K HA -0.038 4.282 4.320 0.000 0.000 0.280 124 K C -0.039 176.578 176.600 0.028 0.000 1.004 124 K CA 0.644 56.962 56.287 0.051 0.000 1.071 124 K CB 0.108 32.642 32.500 0.058 0.000 0.876 124 K HN 0.525 nan 8.250 nan 0.000 0.487 125 D N 0.837 121.272 120.400 0.058 0.000 2.983 125 D HA -0.173 4.467 4.640 0.000 0.000 0.225 125 D C -0.374 175.937 176.300 0.018 0.000 1.174 125 D CA 0.724 54.751 54.000 0.046 0.000 0.831 125 D CB -1.266 39.554 40.800 0.033 0.000 1.104 125 D HN 0.219 nan 8.370 nan 0.000 0.421 126 V N 0.472 120.390 119.914 0.006 0.000 2.763 126 V HA 0.101 4.221 4.120 0.000 0.000 0.306 126 V C 1.025 177.118 176.094 -0.001 0.000 1.059 126 V CA -0.125 62.165 62.300 -0.018 0.000 1.138 126 V CB 1.717 33.513 31.823 -0.045 0.000 0.940 126 V HN -0.034 nan 8.190 nan 0.000 0.489 127 V N 5.676 125.582 119.914 -0.014 0.000 2.417 127 V HA 0.431 4.551 4.120 0.000 0.000 0.291 127 V C -0.121 175.958 176.094 -0.025 0.000 1.024 127 V CA -0.627 61.665 62.300 -0.013 0.000 0.861 127 V CB 1.658 33.475 31.823 -0.010 0.000 0.985 127 V HN 0.542 nan 8.190 nan 0.000 0.436 128 I N 5.749 126.303 120.570 -0.027 0.000 2.312 128 I HA 0.397 4.567 4.170 0.000 0.000 0.290 128 I C 0.183 176.276 176.117 -0.040 0.000 1.008 128 I CA -0.358 60.920 61.300 -0.038 0.000 1.226 128 I CB 1.335 39.311 38.000 -0.041 0.000 1.371 128 I HN 0.460 nan 8.210 nan 0.000 0.468 129 M N 7.565 127.142 119.600 -0.038 0.000 2.267 129 M HA 0.421 4.901 4.480 0.000 0.000 0.303 129 M C -2.188 174.085 176.300 -0.045 0.000 1.164 129 M CA -2.347 52.930 55.300 -0.037 0.000 1.060 129 M CB -0.036 32.543 32.600 -0.034 0.000 1.455 129 M HN 0.111 nan 8.290 nan 0.000 0.483 130 P HA 0.170 nan 4.420 nan 0.000 0.266 130 P C 0.597 177.871 177.300 -0.043 0.000 1.195 130 P CA 0.851 63.922 63.100 -0.049 0.000 0.768 130 P CB 0.362 32.035 31.700 -0.044 0.000 0.838 131 G N 0.773 109.546 108.800 -0.046 0.000 2.143 131 G HA2 -0.202 3.758 3.960 0.000 0.000 0.249 131 G HA3 -0.202 3.758 3.960 0.000 0.000 0.249 131 G C 0.083 174.961 174.900 -0.038 0.000 0.981 131 G CA -0.254 44.824 45.100 -0.037 0.000 0.665 131 G HN 0.526 nan 8.290 nan 0.000 0.528 132 V N 1.649 121.536 119.914 -0.045 0.000 2.583 132 V HA 0.511 4.631 4.120 0.000 0.000 0.287 132 V C 0.167 176.232 176.094 -0.048 0.000 1.051 132 V CA -0.375 61.898 62.300 -0.044 0.000 1.010 132 V CB 1.611 33.405 31.823 -0.048 0.000 0.988 132 V HN 0.237 nan 8.190 nan 0.000 0.478 133 K N 5.815 126.188 120.400 -0.044 0.000 2.206 133 K HA 0.623 4.943 4.320 0.000 0.000 0.264 133 K C -0.890 175.677 176.600 -0.055 0.000 0.967 133 K CA -0.327 55.931 56.287 -0.048 0.000 0.844 133 K CB 2.162 34.640 32.500 -0.037 0.000 1.099 133 K HN 0.476 nan 8.250 nan 0.000 0.441 134 I N 1.628 122.156 120.570 -0.071 0.000 2.410 134 I HA 0.242 4.412 4.170 0.000 0.000 0.286 134 I C 0.791 176.845 176.117 -0.105 0.000 1.009 134 I CA -0.886 60.364 61.300 -0.084 0.000 1.111 134 I CB 1.996 39.940 38.000 -0.093 0.000 1.262 134 I HN 0.594 nan 8.210 nan 0.000 0.443 135 G N 4.222 112.964 108.800 -0.097 0.000 2.636 135 G HA2 0.097 4.057 3.960 0.000 0.000 0.246 135 G HA3 0.097 4.057 3.960 0.000 0.000 0.246 135 G C -0.194 174.583 174.900 -0.206 0.000 1.216 135 G CA -0.465 44.569 45.100 -0.110 0.000 0.854 135 G HN 0.583 nan 8.290 nan 0.000 0.572 136 D N -0.153 120.099 120.400 -0.246 0.000 2.571 136 D HA 0.213 4.853 4.640 0.000 0.000 0.231 136 D C 1.516 177.403 176.300 -0.688 0.000 1.133 136 D CA 1.841 55.570 54.000 -0.451 0.000 0.862 136 D CB 0.645 41.245 40.800 -0.333 0.000 1.179 136 D HN 0.915 nan 8.370 nan 0.000 0.474 137 G N 0.822 109.169 108.800 -0.756 0.000 2.189 137 G HA2 -0.228 3.732 3.960 0.000 0.000 0.267 137 G HA3 -0.228 3.732 3.960 0.000 0.000 0.267 137 G C 0.557 175.170 174.900 -0.480 0.000 0.975 137 G CA 0.550 45.093 45.100 -0.929 0.000 0.644 137 G HN 0.889 nan 8.290 nan 0.000 0.537 138 A N -0.529 122.105 122.820 -0.310 0.000 2.366 138 A HA 0.700 5.020 4.320 0.000 0.000 0.249 138 A C 0.355 177.897 177.584 -0.070 0.000 1.084 138 A CA 0.321 52.267 52.037 -0.151 0.000 0.794 138 A CB 0.398 19.319 19.000 -0.132 0.000 1.034 138 A HN 0.864 nan 8.150 nan 0.000 0.491 139 I N 1.349 121.881 120.570 -0.063 0.000 2.418 139 I HA 0.311 4.481 4.170 0.000 0.000 0.287 139 I C -0.942 175.053 176.117 -0.205 0.000 1.008 139 I CA -0.626 60.617 61.300 -0.095 0.000 1.104 139 I CB 2.009 39.995 38.000 -0.023 0.000 1.264 139 I HN 0.262 nan 8.210 nan 0.000 0.438 140 V N 5.762 125.497 119.914 -0.299 0.000 2.347 140 V HA 0.510 4.630 4.120 0.000 0.000 0.280 140 V C 0.677 176.536 176.094 -0.391 0.000 1.021 140 V CA -0.679 61.456 62.300 -0.274 0.000 0.847 140 V CB 1.381 33.083 31.823 -0.201 0.000 0.990 140 V HN 0.842 nan 8.190 nan 0.000 0.444 141 A N 4.310 126.948 122.820 -0.303 0.000 2.483 141 A HA 0.643 4.963 4.320 0.000 0.000 0.238 141 A C 0.949 178.386 177.584 -0.246 0.000 1.070 141 A CA 0.334 52.188 52.037 -0.305 0.000 0.770 141 A CB 0.182 19.070 19.000 -0.185 0.000 1.008 141 A HN 1.507 nan 8.150 nan 0.000 0.497 142 A N 2.306 124.992 122.820 -0.225 0.000 2.587 142 A HA 0.304 4.624 4.320 0.000 0.000 0.233 142 A C 1.055 178.590 177.584 -0.083 0.000 1.049 142 A CA 0.685 52.647 52.037 -0.125 0.000 0.754 142 A CB -0.429 18.532 19.000 -0.065 0.000 0.977 142 A HN 1.340 nan 8.150 nan 0.000 0.509 143 N N -0.264 118.402 118.700 -0.055 0.000 2.909 143 N HA -0.157 4.583 4.740 0.000 0.000 0.242 143 N C 0.021 175.504 175.510 -0.044 0.000 0.975 143 N CA 1.161 54.189 53.050 -0.036 0.000 0.921 143 N CB -1.644 36.828 38.487 -0.025 0.000 1.112 143 N HN 0.659 nan 8.380 nan 0.000 0.581 144 S N 0.558 116.220 115.700 -0.064 0.000 2.579 144 S HA 0.328 4.798 4.470 0.000 0.000 0.275 144 S C 0.658 175.229 174.600 -0.047 0.000 1.345 144 S CA -0.248 57.915 58.200 -0.062 0.000 1.031 144 S CB 2.129 65.278 63.200 -0.085 0.000 0.892 144 S HN 0.138 nan 8.310 nan 0.000 0.529 145 V N 3.221 123.110 119.914 -0.042 0.000 2.376 145 V HA 0.289 4.410 4.120 0.000 0.000 0.287 145 V C -0.487 175.584 176.094 -0.039 0.000 1.015 145 V CA -0.643 61.636 62.300 -0.035 0.000 0.834 145 V CB 1.469 33.276 31.823 -0.027 0.000 1.001 145 V HN 0.663 nan 8.190 nan 0.000 0.428 146 V N 6.387 126.276 119.914 -0.041 0.000 2.333 146 V HA 0.233 4.353 4.120 0.000 0.000 0.274 146 V C 0.833 176.903 176.094 -0.039 0.000 1.028 146 V CA 0.104 62.377 62.300 -0.045 0.000 0.851 146 V CB 1.386 33.178 31.823 -0.052 0.000 1.000 146 V HN 0.786 nan 8.190 nan 0.000 0.456 147 V N 2.213 122.105 119.914 -0.036 0.000 3.455 147 V HA 0.342 4.462 4.120 0.000 0.000 0.250 147 V C 0.626 176.701 176.094 -0.031 0.000 1.230 147 V CA 0.394 62.675 62.300 -0.033 0.000 1.105 147 V CB -0.201 31.605 31.823 -0.029 0.000 0.850 147 V HN 0.784 nan 8.190 nan 0.000 0.461 148 K N 0.212 120.593 120.400 -0.032 0.000 2.350 148 K HA 0.530 4.850 4.320 0.000 0.000 0.241 148 K C -1.352 175.228 176.600 -0.032 0.000 0.994 148 K CA -0.821 55.449 56.287 -0.029 0.000 0.839 148 K CB 1.480 33.966 32.500 -0.024 0.000 1.244 148 K HN 0.007 nan 8.250 nan 0.000 0.443 149 D N 0.982 121.365 120.400 -0.029 0.000 2.400 149 D HA 0.168 4.808 4.640 0.000 0.000 0.238 149 D C -0.193 176.087 176.300 -0.032 0.000 1.157 149 D CA 0.271 54.253 54.000 -0.031 0.000 0.889 149 D CB 0.519 41.304 40.800 -0.024 0.000 1.199 149 D HN 0.383 nan 8.370 nan 0.000 0.436 150 I N 1.177 121.723 120.570 -0.039 0.000 2.436 150 I HA 0.393 4.563 4.170 0.000 0.000 0.289 150 I C 0.412 176.508 176.117 -0.034 0.000 1.010 150 I CA -0.938 60.339 61.300 -0.039 0.000 1.098 150 I CB 1.776 39.742 38.000 -0.056 0.000 1.266 150 I HN 0.302 nan 8.210 nan 0.000 0.434 151 A N 7.692 130.502 122.820 -0.016 0.000 2.327 151 A HA 0.554 4.874 4.320 0.000 0.000 0.255 151 A C -2.480 175.107 177.584 0.005 0.000 1.099 151 A CA -1.177 50.862 52.037 0.003 0.000 0.801 151 A CB -0.378 18.636 19.000 0.024 0.000 1.062 151 A HN 0.407 nan 8.150 nan 0.000 0.496 152 P HA 0.200 nan 4.420 nan 0.000 0.268 152 P C -0.752 176.632 177.300 0.141 0.000 1.205 152 P CA 0.688 63.813 63.100 0.043 0.000 0.771 152 P CB -0.098 31.705 31.700 0.170 0.000 0.858 153 Y N -1.512 118.822 120.300 0.057 0.000 3.825 153 Y HA -0.228 4.322 4.550 0.000 0.000 0.221 153 Y C 0.582 176.471 175.900 -0.018 0.000 1.195 153 Y CA 0.224 58.359 58.100 0.058 0.000 1.699 153 Y CB -1.671 36.887 38.460 0.164 0.000 1.531 153 Y HN 0.361 nan 8.280 nan 0.000 0.640 154 M N 0.383 120.003 119.600 0.033 0.000 2.367 154 M HA 0.371 4.851 4.480 0.000 0.000 0.339 154 M C -0.041 176.235 176.300 -0.041 0.000 1.177 154 M CA -0.912 54.386 55.300 -0.003 0.000 1.068 154 M CB 1.312 33.905 32.600 -0.011 0.000 1.602 154 M HN 0.208 nan 8.290 nan 0.000 0.457 155 L N 2.838 124.031 121.223 -0.049 0.000 2.305 155 L HA 0.693 5.033 4.340 0.000 0.000 0.281 155 L C -0.631 176.198 176.870 -0.067 0.000 1.085 155 L CA 0.056 54.856 54.840 -0.066 0.000 0.813 155 L CB 0.698 42.720 42.059 -0.061 0.000 1.157 155 L HN 0.782 nan 8.230 nan 0.000 0.436 156 A N 3.222 125.989 122.820 -0.089 0.000 2.454 156 A HA 0.981 5.301 4.320 0.000 0.000 0.302 156 A C -0.397 177.127 177.584 -0.099 0.000 1.079 156 A CA 0.056 52.044 52.037 -0.081 0.000 0.731 156 A CB 1.618 20.571 19.000 -0.078 0.000 1.299 156 A HN 1.084 nan 8.150 nan 0.000 0.413 157 G N -1.077 107.675 108.800 -0.079 0.000 2.646 157 G HA2 0.871 4.831 3.960 0.000 0.000 0.291 157 G HA3 0.871 4.831 3.960 0.000 0.000 0.291 157 G C -0.144 174.720 174.900 -0.061 0.000 1.445 157 G CA 0.256 45.307 45.100 -0.082 0.000 0.814 157 G HN 2.555 nan 8.290 nan 0.000 0.495 158 G N -0.252 108.513 108.800 -0.058 0.000 2.525 158 G HA2 0.369 4.330 3.960 0.000 0.000 0.685 158 G HA3 0.369 4.330 3.960 0.000 0.000 0.685 158 G C -1.199 173.678 174.900 -0.040 0.000 1.290 158 G CA -0.071 45.003 45.100 -0.043 0.000 0.915 158 G HN 1.694 nan 8.290 nan 0.000 0.548 159 N N 1.171 119.853 118.700 -0.031 0.000 2.540 159 N HA 0.618 5.358 4.740 0.000 0.000 0.275 159 N C -1.808 173.687 175.510 -0.024 0.000 1.053 159 N CA -1.157 51.877 53.050 -0.028 0.000 0.876 159 N CB 1.506 39.978 38.487 -0.024 0.000 1.284 159 N HN 0.689 nan 8.380 nan 0.000 0.518 160 P HA 0.387 nan 4.420 nan 0.000 0.276 160 P C -0.729 176.551 177.300 -0.032 0.000 1.244 160 P CA -0.605 62.478 63.100 -0.028 0.000 0.801 160 P CB 0.820 32.504 31.700 -0.026 0.000 1.006 161 A N 2.336 125.133 122.820 -0.037 0.000 2.440 161 A HA 0.305 4.625 4.320 0.000 0.000 0.251 161 A C 0.035 177.596 177.584 -0.039 0.000 1.089 161 A CA -0.283 51.728 52.037 -0.044 0.000 0.779 161 A CB -0.696 18.272 19.000 -0.053 0.000 1.022 161 A HN 0.693 nan 8.150 nan 0.000 0.492 162 N N 0.807 119.484 118.700 -0.038 0.000 2.272 162 N HA 0.377 5.117 4.740 0.000 0.000 0.305 162 N C -1.142 174.347 175.510 -0.036 0.000 1.103 162 N CA -0.685 52.346 53.050 -0.032 0.000 0.791 162 N CB 1.473 39.944 38.487 -0.026 0.000 1.356 162 N HN 0.734 nan 8.380 nan 0.000 0.486 163 E N 0.983 121.165 120.200 -0.030 0.000 2.376 163 E HA 0.064 4.414 4.350 0.000 0.000 0.266 163 E C 0.310 176.894 176.600 -0.026 0.000 1.009 163 E CA 0.256 56.639 56.400 -0.029 0.000 0.902 163 E CB 0.955 30.644 29.700 -0.019 0.000 0.972 163 E HN 0.498 nan 8.360 nan 0.000 0.439 164 I N 2.621 123.173 120.570 -0.030 0.000 2.947 164 I HA 0.015 4.185 4.170 0.000 0.000 0.263 164 I C 0.496 176.601 176.117 -0.020 0.000 1.130 164 I CA 0.497 61.781 61.300 -0.027 0.000 1.448 164 I CB 0.228 38.208 38.000 -0.034 0.000 1.222 164 I HN 0.461 nan 8.210 nan 0.000 0.453 165 K N 0.271 120.657 120.400 -0.023 0.000 2.607 165 K HA 0.393 4.713 4.320 0.000 0.000 0.287 165 K C -1.198 175.390 176.600 -0.020 0.000 0.996 165 K CA -0.827 55.449 56.287 -0.017 0.000 0.876 165 K CB 1.373 33.862 32.500 -0.019 0.000 1.496 165 K HN -0.192 nan 8.250 nan 0.000 0.415 166 Q N 0.952 120.747 119.800 -0.008 0.000 2.314 166 Q HA 0.166 4.506 4.340 0.000 0.000 0.258 166 Q C 0.528 176.490 176.000 -0.063 0.000 0.954 166 Q CA -0.051 55.751 55.803 -0.002 0.000 0.890 166 Q CB 1.030 29.790 28.738 0.036 0.000 1.210 166 Q HN 0.524 nan 8.270 nan 0.000 0.410 167 R N 1.878 122.287 120.500 -0.152 0.000 2.075 167 R HA -0.021 4.319 4.340 0.000 0.000 0.232 167 R C -0.132 175.851 176.300 -0.529 0.000 1.126 167 R CA 0.953 56.788 56.100 -0.442 0.000 0.963 167 R CB 0.210 30.057 30.300 -0.755 0.000 0.858 167 R HN 0.377 nan 8.270 nan 0.000 0.435 168 F N -0.010 119.983 119.950 0.072 0.000 2.654 168 F HA 0.182 4.709 4.527 0.000 0.000 0.334 168 F C -0.114 175.692 175.800 0.010 0.000 1.078 168 F CA -2.501 55.512 58.000 0.021 0.000 0.986 168 F CB 0.481 39.459 39.000 -0.035 0.000 1.362 168 F HN -0.032 nan 8.300 nan 0.000 0.498 169 D N -0.359 120.166 120.400 0.209 0.000 2.382 169 D HA 0.124 4.764 4.640 0.000 0.000 0.240 169 D C 0.883 177.236 176.300 0.089 0.000 1.146 169 D CA -0.281 53.785 54.000 0.109 0.000 0.897 169 D CB 0.826 41.668 40.800 0.070 0.000 1.197 169 D HN 0.498 nan 8.370 nan 0.000 0.432 170 Q N 1.025 120.863 119.800 0.063 0.000 2.152 170 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 170 Q C 1.224 177.242 176.000 0.029 0.000 0.985 170 Q CA 2.311 58.146 55.803 0.052 0.000 0.863 170 Q CB -0.482 28.282 28.738 0.044 0.000 0.904 170 Q HN 0.803 nan 8.270 nan 0.000 0.422 171 D N -1.797 118.614 120.400 0.018 0.000 2.087 171 D HA -0.168 4.472 4.640 0.000 0.000 0.192 171 D C 1.529 177.813 176.300 -0.026 0.000 0.993 171 D CA 2.204 56.203 54.000 -0.001 0.000 0.828 171 D CB -0.191 40.607 40.800 -0.003 0.000 0.968 171 D HN 0.306 nan 8.370 nan 0.000 0.448 172 T N 0.119 114.647 114.554 -0.044 0.000 2.665 172 T HA -0.187 4.163 4.350 0.000 0.000 0.268 172 T C 2.030 176.632 174.700 -0.162 0.000 1.035 172 T CA 1.333 63.363 62.100 -0.118 0.000 1.151 172 T CB -0.381 68.394 68.868 -0.154 0.000 0.862 172 T HN 0.215 nan 8.240 nan 0.000 0.438 173 I N 1.390 121.895 120.570 -0.107 0.000 2.163 173 I HA -0.222 3.948 4.170 0.000 0.000 0.243 173 I C 2.426 178.511 176.117 -0.053 0.000 1.085 173 I CA 1.134 62.344 61.300 -0.150 0.000 1.347 173 I CB -0.425 37.591 38.000 0.028 0.000 1.044 173 I HN 0.187 nan 8.210 nan 0.000 0.408 174 N N 0.611 119.307 118.700 -0.006 0.000 2.166 174 N HA -0.186 4.554 4.740 0.000 0.000 0.186 174 N C 1.829 177.340 175.510 0.002 0.000 1.019 174 N CA 1.160 54.222 53.050 0.020 0.000 0.856 174 N CB -0.285 38.215 38.487 0.021 0.000 0.993 174 N HN 0.478 nan 8.380 nan 0.000 0.426 175 Q N 0.154 119.936 119.800 -0.031 0.000 2.119 175 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 175 Q C 2.110 178.081 176.000 -0.047 0.000 0.972 175 Q CA 0.726 56.507 55.803 -0.036 0.000 0.847 175 Q CB -0.072 28.635 28.738 -0.051 0.000 0.903 175 Q HN 0.378 nan 8.270 nan 0.000 0.433 176 L N 0.281 121.459 121.223 -0.074 0.000 2.093 176 L HA -0.166 4.174 4.340 0.000 0.000 0.208 176 L C 2.189 179.064 176.870 0.009 0.000 1.085 176 L CA 0.805 55.614 54.840 -0.051 0.000 0.755 176 L CB -0.251 41.743 42.059 -0.107 0.000 0.904 176 L HN 0.224 nan 8.230 nan 0.000 0.435 177 L N -0.629 120.655 121.223 0.101 0.000 2.291 177 L HA -0.166 4.174 4.340 0.000 0.000 0.214 177 L C 1.948 178.852 176.870 0.056 0.000 1.120 177 L CA 0.817 55.757 54.840 0.168 0.000 0.799 177 L CB -0.359 41.815 42.059 0.192 0.000 0.925 177 L HN 0.277 nan 8.230 nan 0.000 0.446 178 D N 0.581 120.984 120.400 0.006 0.000 2.162 178 D HA -0.130 4.511 4.640 0.000 0.000 0.205 178 D C 2.124 178.392 176.300 -0.052 0.000 0.964 178 D CA 0.853 54.849 54.000 -0.007 0.000 0.847 178 D CB 0.176 40.980 40.800 0.007 0.000 0.988 178 D HN 0.402 nan 8.370 nan 0.000 0.480 179 I N -2.166 118.343 120.570 -0.102 0.000 2.584 179 I HA 0.097 4.267 4.170 0.000 0.000 0.255 179 I C 0.178 176.065 176.117 -0.383 0.000 1.145 179 I CA 0.251 61.490 61.300 -0.101 0.000 1.462 179 I CB -0.336 37.664 38.000 -0.000 0.000 1.102 179 I HN -0.205 nan 8.210 nan 0.000 0.433 180 K N 2.293 122.236 120.400 -0.761 0.000 3.689 180 K HA -0.193 4.127 4.320 0.000 0.000 0.276 180 K C 0.716 176.271 176.600 -1.743 0.000 0.932 180 K CA 0.714 56.123 56.287 -1.464 0.000 0.758 180 K CB -1.294 30.805 32.500 -0.667 0.000 1.500 180 K HN 0.852 nan 8.250 nan 0.000 0.448 181 W N 0.045 120.236 121.300 -1.848 0.000 2.331 181 W HA -0.252 4.408 4.660 0.000 0.000 0.291 181 W C 1.152 176.897 176.519 -1.291 0.000 1.214 181 W CA 1.413 57.464 57.345 -2.156 0.000 1.228 181 W CB -1.162 27.371 29.460 -1.546 0.000 1.135 181 W HN 0.575 nan 8.180 nan 0.000 0.537 182 W N 1.806 122.484 121.300 -1.036 0.000 2.525 182 W HA 0.036 4.696 4.660 0.000 0.000 0.259 182 W C 1.314 177.748 176.519 -0.142 0.000 1.253 182 W CA 0.970 57.926 57.345 -0.648 0.000 1.262 182 W CB -1.806 27.184 29.460 -0.783 0.000 1.122 182 W HN -0.249 nan 8.180 nan 0.000 0.607 183 N N -0.353 118.220 118.700 -0.212 0.000 2.412 183 N HA -0.048 4.692 4.740 0.000 0.000 0.184 183 N C 0.056 175.686 175.510 0.201 0.000 1.101 183 N CA 0.276 53.361 53.050 0.058 0.000 0.881 183 N CB -0.384 38.117 38.487 0.023 0.000 0.969 183 N HN 0.037 nan 8.380 nan 0.000 0.459 184 W N 2.261 123.612 121.300 0.086 0.000 2.158 184 W HA 0.250 4.910 4.660 0.000 0.000 0.339 184 W C -1.852 174.749 176.519 0.137 0.000 1.294 184 W CA -2.369 55.029 57.345 0.089 0.000 1.231 184 W CB -1.072 28.436 29.460 0.080 0.000 1.143 184 W HN -0.087 nan 8.180 nan 0.000 0.571 185 P HA -0.094 nan 4.420 nan 0.000 0.266 185 P C 1.115 178.576 177.300 0.268 0.000 1.193 185 P CA -0.006 63.241 63.100 0.245 0.000 0.770 185 P CB 0.604 32.397 31.700 0.155 0.000 0.836 186 I N 2.892 123.617 120.570 0.258 0.000 2.335 186 I HA -0.243 3.927 4.170 0.000 0.000 0.251 186 I C 1.742 177.959 176.117 0.167 0.000 1.129 186 I CA 1.695 63.139 61.300 0.240 0.000 1.402 186 I CB -0.657 37.500 38.000 0.262 0.000 1.069 186 I HN 0.441 nan 8.210 nan 0.000 0.424 187 D N 0.381 120.863 120.400 0.136 0.000 2.182 187 D HA -0.256 4.384 4.640 0.000 0.000 0.201 187 D C 1.999 178.339 176.300 0.067 0.000 0.986 187 D CA 1.937 55.989 54.000 0.087 0.000 0.847 187 D CB -0.608 40.230 40.800 0.065 0.000 0.942 187 D HN 0.486 nan 8.370 nan 0.000 0.467 188 I N 0.094 120.717 120.570 0.088 0.000 2.585 188 I HA -0.040 4.130 4.170 0.000 0.000 0.254 188 I C 2.636 178.833 176.117 0.133 0.000 1.129 188 I CA 0.109 61.432 61.300 0.039 0.000 1.455 188 I CB 0.011 37.972 38.000 -0.064 0.000 1.111 188 I HN -0.116 nan 8.210 nan 0.000 0.433 189 I N 1.218 121.950 120.570 0.271 0.000 2.194 189 I HA -0.346 3.824 4.170 0.000 0.000 0.246 189 I C 2.113 178.277 176.117 0.079 0.000 1.093 189 I CA 1.361 62.812 61.300 0.252 0.000 1.355 189 I CB -0.599 37.532 38.000 0.220 0.000 1.046 189 I HN 0.326 nan 8.210 nan 0.000 0.413 190 N N 1.094 119.833 118.700 0.065 0.000 2.205 190 N HA -0.200 4.540 4.740 0.000 0.000 0.186 190 N C 1.887 177.397 175.510 -0.000 0.000 1.015 190 N CA 1.804 54.867 53.050 0.022 0.000 0.862 190 N CB -0.402 38.108 38.487 0.038 0.000 0.986 190 N HN 0.554 nan 8.380 nan 0.000 0.429 191 E N 0.381 120.583 120.200 0.003 0.000 2.482 191 E HA 0.025 4.375 4.350 0.000 0.000 0.196 191 E C 1.003 177.585 176.600 -0.031 0.000 1.047 191 E CA 0.660 57.048 56.400 -0.020 0.000 0.869 191 E CB -0.368 29.312 29.700 -0.033 0.000 0.836 191 E HN 0.384 nan 8.360 nan 0.000 0.520 192 N N -1.121 117.563 118.700 -0.026 0.000 2.184 192 N HA 0.237 4.977 4.740 0.000 0.000 0.234 192 N C 1.172 176.608 175.510 -0.124 0.000 1.282 192 N CA -0.054 52.971 53.050 -0.041 0.000 0.877 192 N CB 0.715 39.235 38.487 0.055 0.000 1.184 192 N HN 0.331 nan 8.380 nan 0.000 0.510 193 I N 0.785 121.270 120.570 -0.141 0.000 2.286 193 I HA -0.214 3.956 4.170 0.000 0.000 0.248 193 I C 1.728 177.722 176.117 -0.204 0.000 1.115 193 I CA 1.194 62.362 61.300 -0.221 0.000 1.392 193 I CB 0.081 37.984 38.000 -0.161 0.000 1.065 193 I HN -0.060 nan 8.210 nan 0.000 0.418 194 D N 1.182 121.501 120.400 -0.135 0.000 2.178 194 D HA -0.159 4.481 4.640 0.000 0.000 0.202 194 D C 2.382 178.606 176.300 -0.128 0.000 0.974 194 D CA 1.640 55.572 54.000 -0.113 0.000 0.841 194 D CB 0.089 40.843 40.800 -0.078 0.000 0.953 194 D HN 0.350 nan 8.370 nan 0.000 0.478 195 K N 0.584 120.901 120.400 -0.137 0.000 2.167 195 K HA 0.038 4.358 4.320 0.000 0.000 0.203 195 K C 2.151 178.624 176.600 -0.211 0.000 1.052 195 K CA 0.449 56.653 56.287 -0.137 0.000 0.956 195 K CB -0.836 31.606 32.500 -0.096 0.000 0.735 195 K HN 0.166 nan 8.250 nan 0.000 0.451 196 I N 0.573 120.943 120.570 -0.332 0.000 2.361 196 I HA -0.194 3.976 4.170 0.000 0.000 0.251 196 I C 2.297 178.193 176.117 -0.368 0.000 1.133 196 I CA 1.047 62.010 61.300 -0.561 0.000 1.413 196 I CB -0.038 37.328 38.000 -1.057 0.000 1.073 196 I HN 0.186 nan 8.210 nan 0.000 0.424 197 L N 0.534 121.605 121.223 -0.254 0.000 2.313 197 L HA -0.129 4.211 4.340 0.000 0.000 0.214 197 L C 1.461 178.281 176.870 -0.083 0.000 1.119 197 L CA 0.837 55.592 54.840 -0.141 0.000 0.809 197 L CB -0.356 41.635 42.059 -0.114 0.000 0.933 197 L HN 0.411 nan 8.230 nan 0.000 0.449 198 D N -3.585 116.752 120.400 -0.104 0.000 2.431 198 D HA -0.013 4.627 4.640 0.000 0.000 0.213 198 D C 0.562 176.789 176.300 -0.122 0.000 1.130 198 D CA -0.185 53.767 54.000 -0.079 0.000 0.834 198 D CB 0.005 40.767 40.800 -0.063 0.000 0.985 198 D HN -0.053 nan 8.370 nan 0.000 0.504 199 N N -0.531 118.068 118.700 -0.168 0.000 2.936 199 N HA -0.214 4.526 4.740 0.000 0.000 0.236 199 N C 0.878 176.284 175.510 -0.173 0.000 0.930 199 N CA 1.260 54.173 53.050 -0.228 0.000 0.966 199 N CB -1.837 36.415 38.487 -0.391 0.000 1.090 199 N HN 0.407 nan 8.380 nan 0.000 0.592 200 S N -0.284 115.338 115.700 -0.130 0.000 2.607 200 S HA 0.005 4.475 4.470 0.000 0.000 0.224 200 S C 1.870 176.423 174.600 -0.078 0.000 0.969 200 S CA 0.444 58.587 58.200 -0.095 0.000 0.927 200 S CB -0.683 62.472 63.200 -0.075 0.000 0.772 200 S HN 0.562 nan 8.310 nan 0.000 0.533 201 I N 0.898 121.414 120.570 -0.091 0.000 2.423 201 I HA -0.129 4.041 4.170 0.000 0.000 0.254 201 I C 2.369 178.485 176.117 -0.003 0.000 1.151 201 I CA 1.304 62.582 61.300 -0.037 0.000 1.421 201 I CB -0.917 37.047 38.000 -0.061 0.000 1.079 201 I HN 0.415 nan 8.210 nan 0.000 0.431 202 I N 0.237 120.780 120.570 -0.045 0.000 2.567 202 I HA -0.040 4.130 4.170 0.000 0.000 0.257 202 I C 1.902 178.005 176.117 -0.024 0.000 1.184 202 I CA 0.606 61.885 61.300 -0.036 0.000 1.451 202 I CB -0.990 36.963 38.000 -0.077 0.000 1.089 202 I HN 0.322 nan 8.210 nan 0.000 0.441 203 R N 0.000 120.482 120.500 -0.030 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 203 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535