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 1w7p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSALPPVYSF PPLYTRQPNS LTRRQQISTW IDIISQYCKT KKIWYMSVDG DATA SEQUENCE TVINXXXXXX XXXXXXXXXX XSKNLFNNED IQRSVSQVFI DEIWSQMTKE DATA SEQUENCE GKCLPIDQSG RRSSNTTTTR YFILWKSLDS WASLILQWFE DSGKLNQVIT DATA SEQUENCE LYELSEGDET VNWEFHRMPE SLLYYCLKPL CDRNRATMLK DENDKVIAI 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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 S N 1.020 116.672 115.700 -0.081 0.000 2.663 2 S HA 0.853 5.323 4.470 -0.000 0.000 0.264 2 S C -0.155 174.376 174.600 -0.115 0.000 1.112 2 S CA -0.519 57.628 58.200 -0.088 0.000 0.823 2 S CB 1.098 64.244 63.200 -0.089 0.000 1.111 2 S HN 1.490 nan 8.310 nan 0.000 0.476 3 A N -0.035 122.693 122.820 -0.153 0.000 2.387 3 A HA 0.492 4.812 4.320 -0.000 0.000 0.234 3 A C 0.440 177.757 177.584 -0.444 0.000 1.253 3 A CA 0.028 51.868 52.037 -0.328 0.000 0.894 3 A CB -0.473 18.260 19.000 -0.446 0.000 0.963 3 A HN 0.578 nan 8.150 nan 0.000 0.508 4 L N 0.936 122.004 121.223 -0.259 0.000 3.036 4 L HA 0.205 4.545 4.340 -0.000 0.000 0.237 4 L C -2.394 174.408 176.870 -0.113 0.000 1.319 4 L CA -1.558 53.171 54.840 -0.185 0.000 1.112 4 L CB -0.119 41.887 42.059 -0.088 0.000 1.480 4 L HN 0.039 nan 8.230 nan 0.000 0.506 5 P HA -0.041 nan 4.420 nan 0.000 0.253 5 P C -1.785 175.511 177.300 -0.007 0.000 1.159 5 P CA -0.558 62.498 63.100 -0.073 0.000 0.779 5 P CB 0.207 31.856 31.700 -0.085 0.000 0.745 6 P HA -0.216 nan 4.420 nan 0.000 0.217 6 P C 1.416 178.718 177.300 0.004 0.000 1.158 6 P CA 1.142 64.240 63.100 -0.003 0.000 0.887 6 P CB -0.153 31.523 31.700 -0.041 0.000 0.792 7 V N -1.597 118.291 119.914 -0.045 0.000 2.636 7 V HA -0.276 3.844 4.120 -0.000 0.000 0.258 7 V C 2.262 178.331 176.094 -0.042 0.000 1.092 7 V CA 1.933 64.184 62.300 -0.082 0.000 1.110 7 V CB -1.387 30.362 31.823 -0.123 0.000 0.685 7 V HN 0.157 nan 8.190 nan 0.000 0.481 8 Y N 1.047 121.257 120.300 -0.149 0.000 2.286 8 Y HA -0.103 4.447 4.550 -0.000 0.000 0.293 8 Y C 2.444 178.308 175.900 -0.060 0.000 1.124 8 Y CA 1.545 59.527 58.100 -0.197 0.000 1.178 8 Y CB -0.065 38.309 38.460 -0.142 0.000 1.010 8 Y HN 0.209 nan 8.280 nan 0.000 0.536 9 S N 0.749 116.468 115.700 0.030 0.000 2.660 9 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 9 S C -0.140 174.488 174.600 0.046 0.000 0.966 9 S CA -0.090 58.115 58.200 0.009 0.000 0.940 9 S CB -0.930 62.334 63.200 0.107 0.000 0.773 9 S HN 0.370 nan 8.310 nan 0.000 0.535 10 F N 3.348 123.194 119.950 -0.173 0.000 2.404 10 F HA 0.366 4.893 4.527 -0.000 0.000 0.359 10 F C -1.974 173.731 175.800 -0.159 0.000 1.134 10 F CA -3.216 54.695 58.000 -0.148 0.000 1.160 10 F CB 0.740 39.637 39.000 -0.173 0.000 1.186 10 F HN -0.070 nan 8.300 nan 0.000 0.526 11 P HA -0.245 nan 4.420 nan 0.000 0.221 11 P C -1.478 175.583 177.300 -0.399 0.000 1.160 11 P CA 2.299 65.242 63.100 -0.261 0.000 0.933 11 P CB -0.938 30.624 31.700 -0.229 0.000 0.793 12 P HA -0.013 nan 4.420 nan 0.000 0.245 12 P C 1.315 178.393 177.300 -0.370 0.000 1.212 12 P CA 0.212 63.026 63.100 -0.477 0.000 0.774 12 P CB -0.432 30.954 31.700 -0.523 0.000 0.999 13 L N -0.570 120.346 121.223 -0.512 0.000 2.081 13 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 13 L C 1.653 178.402 176.870 -0.203 0.000 1.080 13 L CA 1.953 56.528 54.840 -0.441 0.000 0.754 13 L CB -1.542 40.042 42.059 -0.792 0.000 0.893 13 L HN 0.018 nan 8.230 nan 0.000 0.433 14 Y N -1.076 119.259 120.300 0.060 0.000 2.529 14 Y HA 0.110 4.660 4.550 -0.000 0.000 0.290 14 Y C 0.846 176.800 175.900 0.089 0.000 1.177 14 Y CA -0.109 58.109 58.100 0.197 0.000 1.305 14 Y CB -0.219 38.315 38.460 0.123 0.000 1.047 14 Y HN 0.043 nan 8.280 nan 0.000 0.522 15 T N 1.573 116.175 114.554 0.080 0.000 2.867 15 T HA 0.210 4.560 4.350 -0.000 0.000 0.282 15 T C -0.055 174.544 174.700 -0.168 0.000 1.000 15 T CA -0.880 61.198 62.100 -0.037 0.000 1.042 15 T CB 1.214 70.042 68.868 -0.066 0.000 0.973 15 T HN -0.005 nan 8.240 nan 0.000 0.465 16 R N 3.172 123.456 120.500 -0.360 0.000 2.288 16 R HA 0.073 4.413 4.340 -0.000 0.000 0.330 16 R C -0.426 175.662 176.300 -0.354 0.000 1.069 16 R CA -0.208 55.470 56.100 -0.703 0.000 0.941 16 R CB 0.279 30.038 30.300 -0.901 0.000 0.998 16 R HN 0.578 nan 8.270 nan 0.000 0.452 17 Q N 6.009 125.662 119.800 -0.245 0.000 2.286 17 Q HA 0.162 4.502 4.340 -0.000 0.000 0.257 17 Q C -1.520 174.433 176.000 -0.079 0.000 0.941 17 Q CA -1.680 54.057 55.803 -0.109 0.000 0.912 17 Q CB 1.599 30.314 28.738 -0.039 0.000 1.192 17 Q HN 0.472 nan 8.270 nan 0.000 0.410 18 P HA -0.095 nan 4.420 nan 0.000 0.221 18 P C 0.299 177.588 177.300 -0.018 0.000 1.155 18 P CA 0.500 63.575 63.100 -0.041 0.000 0.812 18 P CB 0.357 32.035 31.700 -0.038 0.000 0.801 19 N N 1.091 119.785 118.700 -0.010 0.000 2.427 19 N HA -0.011 4.729 4.740 -0.000 0.000 0.269 19 N C 1.159 176.675 175.510 0.011 0.000 1.235 19 N CA 0.332 53.382 53.050 0.001 0.000 0.934 19 N CB 0.180 38.669 38.487 0.003 0.000 1.121 19 N HN -0.017 nan 8.380 nan 0.000 0.480 20 S N 3.700 119.408 115.700 0.013 0.000 2.420 20 S HA -0.172 4.298 4.470 -0.000 0.000 0.237 20 S C 1.813 176.429 174.600 0.027 0.000 1.023 20 S CA 0.745 58.959 58.200 0.023 0.000 0.991 20 S CB -0.212 63.000 63.200 0.021 0.000 0.792 20 S HN 0.583 nan 8.310 nan 0.000 0.488 21 L N 0.931 122.166 121.223 0.021 0.000 2.068 21 L HA -0.039 4.301 4.340 -0.000 0.000 0.204 21 L C 2.863 179.748 176.870 0.025 0.000 1.076 21 L CA 1.462 56.315 54.840 0.021 0.000 0.753 21 L CB -1.192 40.876 42.059 0.014 0.000 0.910 21 L HN 0.329 nan 8.230 nan 0.000 0.439 22 T N -0.711 113.857 114.554 0.022 0.000 2.803 22 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 22 T C 1.968 176.692 174.700 0.040 0.000 1.052 22 T CA 1.234 63.349 62.100 0.025 0.000 1.136 22 T CB -0.199 68.682 68.868 0.021 0.000 0.864 22 T HN 0.226 nan 8.240 nan 0.000 0.467 23 R N 0.609 121.139 120.500 0.051 0.000 2.062 23 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 23 R C 2.647 179.001 176.300 0.091 0.000 1.136 23 R CA 1.405 57.559 56.100 0.089 0.000 0.948 23 R CB -0.194 30.164 30.300 0.097 0.000 0.845 23 R HN 0.213 nan 8.270 nan 0.000 0.430 24 R N 0.328 120.867 120.500 0.066 0.000 2.190 24 R HA -0.328 4.012 4.340 -0.000 0.000 0.255 24 R C 2.255 178.585 176.300 0.050 0.000 1.143 24 R CA 2.565 58.698 56.100 0.054 0.000 0.965 24 R CB -0.285 30.038 30.300 0.038 0.000 0.889 24 R HN 0.191 nan 8.270 nan 0.000 0.448 25 Q N 0.057 119.881 119.800 0.040 0.000 2.062 25 Q HA -0.159 4.181 4.340 -0.000 0.000 0.196 25 Q C 2.006 178.025 176.000 0.032 0.000 0.967 25 Q CA 2.075 57.893 55.803 0.025 0.000 0.832 25 Q CB -0.214 28.530 28.738 0.010 0.000 0.899 25 Q HN 0.525 nan 8.270 nan 0.000 0.442 26 Q N -0.205 119.628 119.800 0.056 0.000 2.062 26 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 26 Q C 1.961 178.027 176.000 0.109 0.000 0.996 26 Q CA 2.398 58.244 55.803 0.072 0.000 0.859 26 Q CB -0.310 28.521 28.738 0.155 0.000 0.920 26 Q HN 0.556 nan 8.270 nan 0.000 0.415 27 I N -0.334 120.325 120.570 0.148 0.000 2.202 27 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 27 I C 2.572 178.752 176.117 0.104 0.000 1.091 27 I CA 1.063 62.443 61.300 0.132 0.000 1.368 27 I CB -0.327 37.713 38.000 0.067 0.000 1.058 27 I HN 0.191 nan 8.210 nan 0.000 0.410 28 S N -0.107 115.633 115.700 0.067 0.000 2.442 28 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 28 S C 1.989 176.619 174.600 0.049 0.000 1.007 28 S CA 1.782 60.013 58.200 0.053 0.000 0.965 28 S CB -0.291 62.932 63.200 0.037 0.000 0.773 28 S HN 0.448 nan 8.310 nan 0.000 0.504 29 T N 0.050 114.619 114.554 0.025 0.000 2.701 29 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 29 T C 1.259 175.974 174.700 0.026 0.000 1.040 29 T CA 1.297 63.379 62.100 -0.031 0.000 1.147 29 T CB -0.457 68.329 68.868 -0.137 0.000 0.865 29 T HN 0.601 nan 8.240 nan 0.000 0.426 30 W N 1.245 122.541 121.300 -0.007 0.000 2.318 30 W HA -0.122 4.538 4.660 -0.000 0.000 0.313 30 W C 2.173 178.680 176.519 -0.020 0.000 1.221 30 W CA 0.477 57.821 57.345 -0.001 0.000 1.266 30 W CB -0.366 29.068 29.460 -0.043 0.000 1.150 30 W HN 0.201 nan 8.180 nan 0.000 0.496 31 I N 0.009 120.721 120.570 0.237 0.000 2.194 31 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 31 I C 1.880 178.069 176.117 0.121 0.000 1.093 31 I CA 1.541 62.910 61.300 0.115 0.000 1.355 31 I CB -0.690 37.351 38.000 0.069 0.000 1.046 31 I HN -0.057 nan 8.210 nan 0.000 0.413 32 D N 0.826 121.288 120.400 0.103 0.000 2.144 32 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 32 D C 2.189 178.529 176.300 0.067 0.000 0.984 32 D CA 1.212 55.253 54.000 0.068 0.000 0.834 32 D CB -0.123 40.696 40.800 0.031 0.000 0.955 32 D HN 0.321 nan 8.370 nan 0.000 0.465 33 I N 0.469 121.099 120.570 0.101 0.000 2.133 33 I HA -0.219 3.951 4.170 -0.000 0.000 0.238 33 I C 2.417 178.598 176.117 0.107 0.000 1.074 33 I CA 0.585 61.936 61.300 0.086 0.000 1.342 33 I CB -0.151 37.947 38.000 0.163 0.000 1.053 33 I HN -0.047 nan 8.210 nan 0.000 0.404 34 I N 0.731 121.408 120.570 0.177 0.000 2.094 34 I HA -0.472 3.697 4.170 -0.000 0.000 0.236 34 I C 2.837 179.018 176.117 0.107 0.000 1.016 34 I CA 2.424 63.803 61.300 0.131 0.000 1.294 34 I CB -0.516 37.532 38.000 0.081 0.000 1.006 34 I HN 0.402 nan 8.210 nan 0.000 0.397 35 S N -0.134 115.634 115.700 0.113 0.000 2.374 35 S HA -0.312 4.158 4.470 -0.000 0.000 0.227 35 S C 1.824 176.426 174.600 0.004 0.000 1.037 35 S CA 1.405 59.691 58.200 0.142 0.000 1.024 35 S CB -0.529 62.779 63.200 0.179 0.000 0.861 35 S HN 0.523 nan 8.310 nan 0.000 0.456 36 Q N -0.992 118.793 119.800 -0.025 0.000 2.403 36 Q HA 0.072 4.412 4.340 -0.000 0.000 0.203 36 Q C 1.087 177.010 176.000 -0.127 0.000 0.932 36 Q CA 0.147 55.875 55.803 -0.126 0.000 0.945 36 Q CB 0.008 28.701 28.738 -0.075 0.000 1.045 36 Q HN 0.779 nan 8.270 nan 0.000 0.511 37 Y N -0.957 119.198 120.300 -0.242 0.000 2.389 37 Y HA -0.020 4.530 4.550 -0.000 0.000 0.292 37 Y C 1.941 177.635 175.900 -0.343 0.000 1.117 37 Y CA 0.091 58.037 58.100 -0.257 0.000 1.195 37 Y CB -0.367 37.979 38.460 -0.191 0.000 1.076 37 Y HN 0.107 nan 8.280 nan 0.000 0.548 38 C N 0.851 119.899 119.300 -0.419 0.000 2.456 38 C HA -0.021 4.439 4.460 -0.000 0.000 0.279 38 C C 2.637 176.881 174.990 -1.244 0.000 1.427 38 C CA 1.155 59.789 59.018 -0.639 0.000 1.778 38 C CB -0.998 26.596 27.740 -0.242 0.000 1.842 38 C HN 0.492 nan 8.230 nan 0.000 0.531 39 K N 0.697 120.327 120.400 -1.283 0.000 2.166 39 K HA -0.062 4.258 4.320 -0.000 0.000 0.201 39 K C 1.902 178.012 176.600 -0.816 0.000 1.052 39 K CA 1.113 56.409 56.287 -1.652 0.000 0.969 39 K CB -0.142 31.547 32.500 -1.352 0.000 0.761 39 K HN 0.321 nan 8.250 nan 0.000 0.459 40 T N 1.496 115.757 114.554 -0.488 0.000 2.788 40 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 40 T C 0.576 175.119 174.700 -0.262 0.000 1.044 40 T CA 1.192 63.129 62.100 -0.271 0.000 1.139 40 T CB 0.077 68.884 68.868 -0.102 0.000 0.867 40 T HN 0.200 nan 8.240 nan 0.000 0.454 41 K N 0.351 120.537 120.400 -0.356 0.000 2.303 41 K HA 0.416 4.736 4.320 -0.000 0.000 0.233 41 K C 0.727 177.077 176.600 -0.416 0.000 1.046 41 K CA -0.823 55.271 56.287 -0.321 0.000 0.895 41 K CB 1.017 33.319 32.500 -0.330 0.000 1.220 41 K HN -0.164 nan 8.250 nan 0.000 0.470 42 K N 0.579 120.786 120.400 -0.322 0.000 2.515 42 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 42 K C 0.644 176.837 176.600 -0.677 0.000 1.038 42 K CA 0.505 56.565 56.287 -0.378 0.000 0.967 42 K CB -0.381 32.036 32.500 -0.138 0.000 0.780 42 K HN 0.379 nan 8.250 nan 0.000 0.483 43 I N -0.026 120.195 120.570 -0.582 0.000 2.948 43 I HA -0.217 3.953 4.170 -0.000 0.000 0.290 43 I C 0.838 176.646 176.117 -0.515 0.000 1.226 43 I CA 0.579 61.582 61.300 -0.495 0.000 1.413 43 I CB 0.326 38.052 38.000 -0.457 0.000 1.352 43 I HN 0.115 nan 8.210 nan 0.000 0.597 44 W N 2.898 124.138 121.300 -0.099 0.000 3.772 44 W HA 0.138 4.798 4.660 -0.000 0.000 0.224 44 W C -0.312 176.060 176.519 -0.245 0.000 1.009 44 W CA -0.137 57.198 57.345 -0.017 0.000 1.889 44 W CB -0.039 29.523 29.460 0.171 0.000 0.909 44 W HN 0.387 nan 8.180 nan 0.000 0.794 45 Y N -0.297 120.185 120.300 0.304 0.000 2.587 45 Y HA 0.874 5.424 4.550 -0.000 0.000 0.337 45 Y C -0.529 175.451 175.900 0.134 0.000 1.065 45 Y CA -3.067 55.166 58.100 0.222 0.000 1.126 45 Y CB 0.731 39.432 38.460 0.402 0.000 1.279 45 Y HN -0.245 nan 8.280 nan 0.000 0.489 46 M N 2.273 122.114 119.600 0.401 0.000 2.322 46 M HA 0.363 4.843 4.480 -0.000 0.000 0.286 46 M C -0.798 175.630 176.300 0.213 0.000 1.111 46 M CA -0.710 54.773 55.300 0.304 0.000 0.941 46 M CB 2.711 35.508 32.600 0.328 0.000 1.671 46 M HN 0.973 nan 8.290 nan 0.000 0.470 47 S N 1.451 117.258 115.700 0.177 0.000 2.617 47 S HA 0.245 4.715 4.470 -0.000 0.000 0.269 47 S C 0.786 175.478 174.600 0.153 0.000 1.292 47 S CA -0.659 57.591 58.200 0.084 0.000 1.010 47 S CB 1.555 64.793 63.200 0.062 0.000 0.944 47 S HN 0.663 nan 8.310 nan 0.000 0.536 48 V N 1.520 121.462 119.914 0.046 0.000 2.720 48 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 48 V C 1.612 177.900 176.094 0.323 0.000 1.082 48 V CA 2.170 64.555 62.300 0.142 0.000 1.101 48 V CB -1.049 30.757 31.823 -0.028 0.000 0.693 48 V HN 0.934 nan 8.190 nan 0.000 0.479 49 D N 0.873 121.408 120.400 0.226 0.000 2.221 49 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 49 D C 1.717 178.242 176.300 0.375 0.000 0.982 49 D CA 1.535 55.674 54.000 0.232 0.000 0.857 49 D CB -0.205 40.686 40.800 0.152 0.000 0.934 49 D HN 0.697 nan 8.370 nan 0.000 0.475 50 G N -0.069 109.009 108.800 0.463 0.000 2.135 50 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.183 50 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.183 50 G C 0.303 175.311 174.900 0.180 0.000 1.004 50 G CA 0.249 45.616 45.100 0.444 0.000 0.677 50 G HN 0.287 nan 8.290 nan 0.000 0.512 51 T N -0.260 114.411 114.554 0.194 0.000 2.913 51 T HA 0.648 4.998 4.350 -0.000 0.000 0.287 51 T C -0.108 174.682 174.700 0.149 0.000 1.008 51 T CA 0.274 62.459 62.100 0.141 0.000 1.067 51 T CB 2.544 71.486 68.868 0.124 0.000 0.996 51 T HN 1.398 nan 8.240 nan 0.000 0.513 52 V N 3.685 123.675 119.914 0.127 0.000 2.739 52 V HA 0.456 4.576 4.120 -0.000 0.000 0.293 52 V C -1.414 174.737 176.094 0.094 0.000 1.199 52 V CA -0.786 61.587 62.300 0.122 0.000 0.931 52 V CB 0.706 32.577 31.823 0.080 0.000 1.052 52 V HN 0.852 nan 8.190 nan 0.000 0.441 53 I N 5.134 125.766 120.570 0.104 0.000 2.793 53 I HA 0.528 4.698 4.170 -0.000 0.000 0.313 53 I C 0.412 176.545 176.117 0.028 0.000 0.998 53 I CA -0.663 60.682 61.300 0.074 0.000 1.140 53 I CB 2.057 40.114 38.000 0.096 0.000 1.327 53 I HN 0.927 nan 8.210 nan 0.000 0.491 73 K N 1.613 122.061 120.400 0.080 0.000 2.772 73 K HA 0.475 4.795 4.320 -0.000 0.000 0.292 73 K C -2.020 174.636 176.600 0.092 0.000 1.049 73 K CA -1.050 55.287 56.287 0.083 0.000 0.846 73 K CB 0.504 33.056 32.500 0.087 0.000 1.514 73 K HN 0.686 nan 8.250 nan 0.000 0.373 74 N N 0.613 119.361 118.700 0.079 0.000 2.238 74 N HA 0.328 5.068 4.740 -0.000 0.000 0.302 74 N C 0.178 175.697 175.510 0.015 0.000 1.072 74 N CA -0.930 52.152 53.050 0.053 0.000 0.792 74 N CB 2.209 40.737 38.487 0.069 0.000 1.425 74 N HN 0.329 nan 8.380 nan 0.000 0.478 75 L N 0.573 121.713 121.223 -0.137 0.000 2.023 75 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 75 L C 1.136 177.950 176.870 -0.094 0.000 1.073 75 L CA 1.572 56.303 54.840 -0.181 0.000 0.745 75 L CB -0.288 41.478 42.059 -0.488 0.000 0.900 75 L HN 0.645 nan 8.230 nan 0.000 0.435 76 F N -0.436 119.529 119.950 0.026 0.000 2.771 76 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 76 F C 1.074 176.864 175.800 -0.018 0.000 1.177 76 F CA 0.304 58.289 58.000 -0.025 0.000 1.450 76 F CB -0.247 38.665 39.000 -0.147 0.000 1.114 76 F HN 0.235 nan 8.300 nan 0.000 0.587 77 N N -0.535 118.222 118.700 0.095 0.000 2.393 77 N HA -0.034 4.706 4.740 -0.000 0.000 0.256 77 N C 0.384 175.914 175.510 0.032 0.000 1.449 77 N CA -0.026 53.031 53.050 0.012 0.000 0.887 77 N CB -0.474 38.036 38.487 0.037 0.000 1.374 77 N HN 0.075 nan 8.380 nan 0.000 0.503 78 N N -0.268 118.482 118.700 0.084 0.000 2.415 78 N HA -0.085 4.655 4.740 -0.000 0.000 0.176 78 N C 0.540 176.113 175.510 0.106 0.000 1.042 78 N CA 0.523 53.634 53.050 0.100 0.000 0.902 78 N CB 0.283 38.842 38.487 0.120 0.000 0.986 78 N HN 0.118 nan 8.380 nan 0.000 0.447 79 E N 1.628 121.884 120.200 0.093 0.000 2.320 79 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 79 E C 0.550 177.064 176.600 -0.144 0.000 1.100 79 E CA 0.030 56.417 56.400 -0.021 0.000 1.009 79 E CB -0.431 29.185 29.700 -0.139 0.000 1.145 79 E HN 0.385 nan 8.360 nan 0.000 0.454 80 D N 0.178 120.528 120.400 -0.084 0.000 2.311 80 D HA -0.234 4.406 4.640 -0.000 0.000 0.212 80 D C 1.216 177.484 176.300 -0.053 0.000 0.972 80 D CA 0.656 54.608 54.000 -0.080 0.000 0.887 80 D CB -0.532 40.248 40.800 -0.033 0.000 0.915 80 D HN 0.555 nan 8.370 nan 0.000 0.497 81 I N -2.113 118.440 120.570 -0.028 0.000 3.535 81 I HA 0.035 4.205 4.170 -0.000 0.000 0.307 81 I C 1.044 177.151 176.117 -0.018 0.000 1.200 81 I CA 0.179 61.474 61.300 -0.010 0.000 1.193 81 I CB -0.406 37.603 38.000 0.014 0.000 1.003 81 I HN -0.084 nan 8.210 nan 0.000 0.505 82 Q N 1.045 120.817 119.800 -0.048 0.000 1.903 82 Q HA 0.279 4.619 4.340 -0.000 0.000 0.149 82 Q C 0.273 176.227 176.000 -0.076 0.000 0.581 82 Q CA 0.494 56.271 55.803 -0.044 0.000 0.869 82 Q CB 1.268 29.991 28.738 -0.024 0.000 1.030 82 Q HN 0.546 nan 8.270 nan 0.000 0.269 83 R N -0.044 120.361 120.500 -0.159 0.000 2.902 83 R HA 0.809 5.149 4.340 -0.000 0.000 0.264 83 R C -0.737 175.335 176.300 -0.380 0.000 1.059 83 R CA -0.335 55.650 56.100 -0.192 0.000 0.935 83 R CB 1.021 31.257 30.300 -0.106 0.000 1.325 83 R HN 0.237 nan 8.270 nan 0.000 0.438 84 S N -0.930 114.603 115.700 -0.279 0.000 2.636 84 S HA 0.461 4.931 4.470 -0.000 0.000 0.266 84 S C -0.943 173.652 174.600 -0.008 0.000 1.147 84 S CA -0.958 57.088 58.200 -0.256 0.000 0.815 84 S CB 1.342 64.466 63.200 -0.126 0.000 1.119 84 S HN 0.390 nan 8.310 nan 0.000 0.470 85 V N 2.514 122.491 119.914 0.105 0.000 2.509 85 V HA 0.590 4.710 4.120 -0.000 0.000 0.284 85 V C 0.805 176.951 176.094 0.087 0.000 1.047 85 V CA -0.371 62.030 62.300 0.168 0.000 0.952 85 V CB 1.355 33.254 31.823 0.127 0.000 0.988 85 V HN 1.094 nan 8.190 nan 0.000 0.469 86 S N 3.025 118.787 115.700 0.103 0.000 2.515 86 S HA 0.011 4.481 4.470 -0.000 0.000 0.285 86 S C 0.895 175.536 174.600 0.068 0.000 1.265 86 S CA -0.076 58.170 58.200 0.077 0.000 1.079 86 S CB 0.992 64.233 63.200 0.068 0.000 0.877 86 S HN 0.777 nan 8.310 nan 0.000 0.493 87 Q N 3.966 123.792 119.800 0.044 0.000 2.135 87 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 87 Q C 1.596 177.627 176.000 0.051 0.000 0.981 87 Q CA 2.002 57.822 55.803 0.029 0.000 0.856 87 Q CB -0.880 27.893 28.738 0.058 0.000 0.902 87 Q HN 0.720 nan 8.270 nan 0.000 0.425 88 V N 0.520 120.479 119.914 0.076 0.000 2.250 88 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 88 V C 2.067 178.245 176.094 0.141 0.000 1.065 88 V CA 2.258 64.615 62.300 0.095 0.000 1.039 88 V CB -0.845 31.030 31.823 0.087 0.000 0.647 88 V HN 0.482 nan 8.190 nan 0.000 0.446 89 F N 0.175 120.095 119.950 -0.051 0.000 2.128 89 F HA -0.067 4.460 4.527 -0.000 0.000 0.295 89 F C 2.152 177.854 175.800 -0.163 0.000 1.100 89 F CA 1.280 59.231 58.000 -0.081 0.000 1.260 89 F CB -0.462 38.490 39.000 -0.080 0.000 1.009 89 F HN 0.065 nan 8.300 nan 0.000 0.476 90 I N 0.100 120.505 120.570 -0.276 0.000 2.399 90 I HA -0.322 3.848 4.170 -0.000 0.000 0.254 90 I C 2.011 177.936 176.117 -0.319 0.000 1.146 90 I CA 1.409 62.324 61.300 -0.641 0.000 1.412 90 I CB -0.519 37.076 38.000 -0.675 0.000 1.076 90 I HN 0.149 nan 8.210 nan 0.000 0.432 91 D N 0.481 120.858 120.400 -0.039 0.000 2.103 91 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 91 D C 2.002 178.330 176.300 0.046 0.000 0.978 91 D CA 1.038 55.121 54.000 0.139 0.000 0.829 91 D CB -0.088 40.793 40.800 0.135 0.000 0.981 91 D HN 0.401 nan 8.370 nan 0.000 0.464 92 E N 0.516 120.691 120.200 -0.040 0.000 2.147 92 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 92 E C 2.213 178.714 176.600 -0.165 0.000 1.005 92 E CA 0.897 57.264 56.400 -0.056 0.000 0.810 92 E CB -0.045 29.660 29.700 0.007 0.000 0.736 92 E HN 0.249 nan 8.360 nan 0.000 0.460 93 I N -0.614 119.713 120.570 -0.404 0.000 2.110 93 I HA -0.248 3.922 4.170 -0.000 0.000 0.236 93 I C 2.004 177.955 176.117 -0.277 0.000 1.068 93 I CA 1.344 62.359 61.300 -0.475 0.000 1.333 93 I CB -0.425 37.073 38.000 -0.837 0.000 1.054 93 I HN 0.290 nan 8.210 nan 0.000 0.402 94 W N 0.257 121.413 121.300 -0.240 0.000 2.308 94 W HA -0.288 4.372 4.660 -0.000 0.000 0.301 94 W C 2.961 179.400 176.519 -0.134 0.000 1.220 94 W CA 1.254 58.441 57.345 -0.265 0.000 1.240 94 W CB -0.629 28.627 29.460 -0.340 0.000 1.142 94 W HN 0.023 nan 8.180 nan 0.000 0.521 95 S N -0.554 115.246 115.700 0.166 0.000 2.428 95 S HA -0.212 4.258 4.470 -0.000 0.000 0.230 95 S C 1.762 176.416 174.600 0.089 0.000 1.014 95 S CA 1.488 59.772 58.200 0.140 0.000 0.957 95 S CB -0.268 63.004 63.200 0.121 0.000 0.784 95 S HN 0.231 nan 8.310 nan 0.000 0.499 96 Q N 1.147 120.972 119.800 0.042 0.000 2.049 96 Q HA 0.103 4.443 4.340 -0.000 0.000 0.198 96 Q C 2.014 178.045 176.000 0.052 0.000 0.971 96 Q CA 1.564 57.389 55.803 0.036 0.000 0.833 96 Q CB -0.497 28.245 28.738 0.007 0.000 0.896 96 Q HN 0.408 nan 8.270 nan 0.000 0.434 97 M N -0.278 119.346 119.600 0.040 0.000 2.195 97 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 97 M C 1.816 178.186 176.300 0.116 0.000 1.066 97 M CA 1.768 57.109 55.300 0.069 0.000 1.089 97 M CB -0.478 32.157 32.600 0.059 0.000 1.377 97 M HN 0.301 nan 8.290 nan 0.000 0.411 98 T N -0.212 114.420 114.554 0.131 0.000 2.643 98 T HA -0.130 4.220 4.350 -0.000 0.000 0.256 98 T C 1.694 176.466 174.700 0.120 0.000 1.061 98 T CA 1.225 63.416 62.100 0.153 0.000 1.163 98 T CB -0.040 68.941 68.868 0.188 0.000 0.865 98 T HN 0.300 nan 8.240 nan 0.000 0.407 99 K N 0.245 120.706 120.400 0.101 0.000 2.097 99 K HA -0.273 4.047 4.320 -0.000 0.000 0.223 99 K C 1.986 178.632 176.600 0.077 0.000 1.049 99 K CA 2.393 58.730 56.287 0.082 0.000 0.956 99 K CB -0.076 32.465 32.500 0.068 0.000 0.746 99 K HN 0.388 nan 8.250 nan 0.000 0.461 100 E N -1.783 118.463 120.200 0.076 0.000 2.441 100 E HA 0.089 4.438 4.350 -0.000 0.000 0.212 100 E C 0.855 177.507 176.600 0.087 0.000 0.840 100 E CA 0.172 56.617 56.400 0.074 0.000 1.143 100 E CB 0.684 30.420 29.700 0.061 0.000 1.153 100 E HN 0.385 nan 8.360 nan 0.000 0.539 101 G N 1.064 109.921 108.800 0.095 0.000 2.443 101 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.286 101 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.286 101 G C 0.659 175.640 174.900 0.135 0.000 1.393 101 G CA -0.091 45.074 45.100 0.109 0.000 1.080 101 G HN -0.045 nan 8.290 nan 0.000 0.566 102 K N -0.597 119.898 120.400 0.159 0.000 2.414 102 K HA 0.145 4.465 4.320 -0.000 0.000 0.204 102 K C 0.674 177.416 176.600 0.238 0.000 1.026 102 K CA -0.269 56.133 56.287 0.193 0.000 1.108 102 K CB -0.369 32.250 32.500 0.198 0.000 0.855 102 K HN 0.543 nan 8.250 nan 0.000 0.517 103 C N -0.107 119.331 119.300 0.230 0.000 2.459 103 C HA 0.798 5.258 4.460 -0.000 0.000 0.374 103 C C -0.050 175.122 174.990 0.304 0.000 1.241 103 C CA -1.046 58.135 59.018 0.272 0.000 2.352 103 C CB -0.390 27.485 27.740 0.226 0.000 2.490 103 C HN 0.277 nan 8.230 nan 0.000 0.583 104 L N 2.764 124.218 121.223 0.386 0.000 2.513 104 L HA 0.583 4.923 4.340 -0.000 0.000 0.261 104 L C -2.509 174.544 176.870 0.304 0.000 0.945 104 L CA -1.270 53.769 54.840 0.332 0.000 0.848 104 L CB 2.844 45.043 42.059 0.234 0.000 1.334 104 L HN 0.545 nan 8.230 nan 0.000 0.407 105 P HA 0.328 nan 4.420 nan 0.000 0.282 105 P C -1.138 176.035 177.300 -0.211 0.000 1.274 105 P CA -0.048 62.915 63.100 -0.227 0.000 0.770 105 P CB 0.327 31.862 31.700 -0.275 0.000 0.867 106 I N 2.091 122.507 120.570 -0.257 0.000 2.846 106 I HA 0.405 4.575 4.170 -0.000 0.000 0.307 106 I C 0.911 176.881 176.117 -0.246 0.000 1.053 106 I CA -0.765 60.392 61.300 -0.239 0.000 1.050 106 I CB 1.965 39.832 38.000 -0.222 0.000 1.239 106 I HN 0.305 nan 8.210 nan 0.000 0.439 107 D N 1.231 121.505 120.400 -0.209 0.000 3.239 107 D HA 0.067 4.707 4.640 -0.000 0.000 0.265 107 D C 1.163 177.348 176.300 -0.192 0.000 1.442 107 D CA 0.695 54.581 54.000 -0.192 0.000 1.178 107 D CB 0.807 41.516 40.800 -0.151 0.000 1.198 107 D HN 0.590 nan 8.370 nan 0.000 0.366 108 Q N -0.375 119.324 119.800 -0.168 0.000 2.579 108 Q HA 0.406 4.746 4.340 -0.000 0.000 0.198 108 Q C -0.060 175.838 176.000 -0.169 0.000 0.769 108 Q CA -0.157 55.548 55.803 -0.163 0.000 0.861 108 Q CB 0.888 29.548 28.738 -0.131 0.000 1.227 108 Q HN 0.023 nan 8.270 nan 0.000 0.615 109 S N 0.482 116.096 115.700 -0.143 0.000 2.584 109 S HA 0.243 4.713 4.470 -0.000 0.000 0.273 109 S C 1.033 175.541 174.600 -0.154 0.000 1.311 109 S CA -0.025 58.099 58.200 -0.127 0.000 1.034 109 S CB 1.253 64.404 63.200 -0.081 0.000 0.939 109 S HN 0.544 nan 8.310 nan 0.000 0.513 110 G N 2.076 110.749 108.800 -0.213 0.000 2.516 110 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.221 110 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.221 110 G C 0.864 175.588 174.900 -0.294 0.000 1.107 110 G CA 0.519 45.250 45.100 -0.616 0.000 0.747 110 G HN 0.432 nan 8.290 nan 0.000 0.567 111 R N 0.122 120.641 120.500 0.032 0.000 2.919 111 R HA 0.281 4.621 4.340 -0.000 0.000 0.284 111 R C 0.265 176.568 176.300 0.004 0.000 1.104 111 R CA 0.139 56.306 56.100 0.112 0.000 1.207 111 R CB 0.129 30.487 30.300 0.096 0.000 1.162 111 R HN 0.453 nan 8.270 nan 0.000 0.561 112 R N -1.640 118.871 120.500 0.019 0.000 2.533 112 R HA 0.391 4.731 4.340 -0.000 0.000 0.288 112 R C -1.272 175.017 176.300 -0.018 0.000 1.039 112 R CA -0.511 55.575 56.100 -0.024 0.000 0.909 112 R CB 1.650 31.941 30.300 -0.015 0.000 1.195 112 R HN 0.343 nan 8.270 nan 0.000 0.438 113 S N 1.364 117.040 115.700 -0.040 0.000 2.561 113 S HA 0.237 4.707 4.470 -0.000 0.000 0.303 113 S C 0.499 175.068 174.600 -0.052 0.000 1.110 113 S CA -0.726 57.454 58.200 -0.034 0.000 1.034 113 S CB 1.754 64.936 63.200 -0.030 0.000 1.010 113 S HN 0.680 nan 8.310 nan 0.000 0.482 114 S N 3.585 119.261 115.700 -0.039 0.000 2.441 114 S HA -0.125 4.345 4.470 -0.000 0.000 0.242 114 S C 1.478 176.041 174.600 -0.062 0.000 1.018 114 S CA 1.494 59.665 58.200 -0.049 0.000 0.988 114 S CB -0.241 62.948 63.200 -0.018 0.000 0.778 114 S HN 0.661 nan 8.310 nan 0.000 0.498 115 N N 0.363 119.031 118.700 -0.053 0.000 2.234 115 N HA 0.105 4.845 4.740 -0.000 0.000 0.217 115 N C 1.962 177.428 175.510 -0.073 0.000 1.028 115 N CA 1.292 54.309 53.050 -0.055 0.000 1.080 115 N CB -1.252 37.213 38.487 -0.038 0.000 1.341 115 N HN 0.067 nan 8.380 nan 0.000 0.574 116 T N 0.751 115.268 114.554 -0.063 0.000 2.607 116 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 116 T C 1.207 175.852 174.700 -0.092 0.000 1.049 116 T CA 2.161 64.219 62.100 -0.069 0.000 1.162 116 T CB -0.737 68.099 68.868 -0.055 0.000 0.863 116 T HN 0.469 nan 8.240 nan 0.000 0.424 117 T N 0.942 115.440 114.554 -0.093 0.000 3.235 117 T HA 0.169 4.519 4.350 -0.000 0.000 0.251 117 T C 0.952 175.559 174.700 -0.155 0.000 1.060 117 T CA 0.380 62.415 62.100 -0.109 0.000 0.949 117 T CB -0.331 68.491 68.868 -0.077 0.000 1.020 117 T HN 0.532 nan 8.240 nan 0.000 0.564 118 T N -1.970 112.470 114.554 -0.190 0.000 3.697 118 T HA 0.255 4.605 4.350 -0.000 0.000 0.260 118 T C 0.975 175.451 174.700 -0.374 0.000 0.998 118 T CA -0.541 61.378 62.100 -0.302 0.000 1.128 118 T CB 0.076 68.771 68.868 -0.288 0.000 1.082 118 T HN 0.061 nan 8.240 nan 0.000 0.541 119 T N 1.558 115.938 114.554 -0.291 0.000 2.814 119 T HA 0.133 4.482 4.350 -0.000 0.000 0.254 119 T C 1.057 175.584 174.700 -0.288 0.000 1.037 119 T CA 0.412 62.364 62.100 -0.248 0.000 1.143 119 T CB 0.050 68.818 68.868 -0.167 0.000 0.866 119 T HN 0.695 nan 8.240 nan 0.000 0.431 120 R N -0.157 120.174 120.500 -0.283 0.000 2.553 120 R HA 0.434 4.774 4.340 -0.000 0.000 0.263 120 R C -1.414 174.695 176.300 -0.318 0.000 1.066 120 R CA -0.517 55.435 56.100 -0.245 0.000 1.135 120 R CB 0.417 30.570 30.300 -0.245 0.000 1.148 120 R HN 0.128 nan 8.270 nan 0.000 0.558 121 Y N 0.109 120.292 120.300 -0.195 0.000 2.581 121 Y HA 0.526 5.076 4.550 -0.000 0.000 0.345 121 Y C -1.341 174.608 175.900 0.081 0.000 1.036 121 Y CA -1.217 56.757 58.100 -0.210 0.000 1.042 121 Y CB 2.123 40.156 38.460 -0.712 0.000 1.289 121 Y HN 0.612 nan 8.280 nan 0.000 0.471 122 F N 2.838 122.951 119.950 0.272 0.000 2.576 122 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 122 F C -1.696 174.275 175.800 0.285 0.000 1.078 122 F CA -1.037 57.123 58.000 0.267 0.000 0.921 122 F CB 1.159 40.265 39.000 0.177 0.000 1.232 122 F HN 0.228 nan 8.300 nan 0.000 0.459 123 I N 4.777 124.992 120.570 -0.592 0.000 2.802 123 I HA 0.489 4.659 4.170 -0.000 0.000 0.298 123 I C -1.253 174.804 176.117 -0.099 0.000 1.176 123 I CA -0.447 60.806 61.300 -0.079 0.000 1.025 123 I CB 2.040 40.126 38.000 0.143 0.000 1.243 123 I HN 0.404 nan 8.210 nan 0.000 0.424 124 L N 1.817 123.145 121.223 0.173 0.000 2.304 124 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 124 L C 0.112 177.158 176.870 0.293 0.000 1.010 124 L CA -0.381 54.470 54.840 0.019 0.000 0.813 124 L CB 1.067 43.253 42.059 0.212 0.000 1.315 124 L HN 0.868 nan 8.230 nan 0.000 0.445 125 W N -1.326 120.110 121.300 0.226 0.000 2.699 125 W HA 0.308 4.968 4.660 -0.000 0.000 0.267 125 W C 0.610 177.145 176.519 0.028 0.000 1.182 125 W CA -0.603 56.776 57.345 0.058 0.000 1.453 125 W CB -0.115 29.320 29.460 -0.041 0.000 1.054 125 W HN 0.086 nan 8.180 nan 0.000 0.595 126 K N 1.787 122.036 120.400 -0.252 0.000 2.149 126 K HA 0.164 4.484 4.320 -0.000 0.000 0.245 126 K C 0.438 177.079 176.600 0.068 0.000 1.024 126 K CA 0.006 56.193 56.287 -0.167 0.000 0.899 126 K CB 1.124 33.337 32.500 -0.478 0.000 1.038 126 K HN -0.063 nan 8.250 nan 0.000 0.496 127 S N -0.054 115.697 115.700 0.086 0.000 2.634 127 S HA 0.150 4.620 4.470 -0.000 0.000 0.261 127 S C 1.703 176.419 174.600 0.193 0.000 1.271 127 S CA -0.470 57.808 58.200 0.130 0.000 0.985 127 S CB 0.323 63.577 63.200 0.089 0.000 0.968 127 S HN 0.470 nan 8.310 nan 0.000 0.568 128 L N 1.088 122.404 121.223 0.155 0.000 2.027 128 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 128 L C 2.128 179.061 176.870 0.104 0.000 1.074 128 L CA 1.453 56.371 54.840 0.131 0.000 0.745 128 L CB -0.695 41.412 42.059 0.080 0.000 0.898 128 L HN 0.615 nan 8.230 nan 0.000 0.433 129 D N -0.766 119.680 120.400 0.075 0.000 2.123 129 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 129 D C 2.364 178.705 176.300 0.068 0.000 0.992 129 D CA 1.614 55.645 54.000 0.053 0.000 0.833 129 D CB -0.094 40.730 40.800 0.040 0.000 0.954 129 D HN 0.114 nan 8.370 nan 0.000 0.455 130 S N -1.092 114.659 115.700 0.084 0.000 2.377 130 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 130 S C 1.691 176.358 174.600 0.112 0.000 1.030 130 S CA 0.520 58.761 58.200 0.068 0.000 0.970 130 S CB -0.327 62.892 63.200 0.032 0.000 0.830 130 S HN 0.374 nan 8.310 nan 0.000 0.473 131 W N 2.320 123.612 121.300 -0.013 0.000 2.402 131 W HA 0.182 4.842 4.660 -0.000 0.000 0.286 131 W C 2.530 179.009 176.519 -0.066 0.000 1.221 131 W CA 0.770 58.101 57.345 -0.024 0.000 1.257 131 W CB -0.994 28.446 29.460 -0.033 0.000 1.120 131 W HN 0.456 nan 8.180 nan 0.000 0.551 132 A N -0.646 122.282 122.820 0.180 0.000 1.933 132 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 132 A C 2.105 179.704 177.584 0.025 0.000 1.175 132 A CA 1.891 53.954 52.037 0.044 0.000 0.628 132 A CB -1.113 17.894 19.000 0.013 0.000 0.814 132 A HN 0.097 nan 8.150 nan 0.000 0.444 133 S N -1.003 114.730 115.700 0.055 0.000 2.547 133 S HA 0.085 4.555 4.470 -0.000 0.000 0.235 133 S C 1.421 176.047 174.600 0.042 0.000 0.980 133 S CA 0.641 58.864 58.200 0.039 0.000 0.941 133 S CB -0.368 62.858 63.200 0.044 0.000 0.763 133 S HN 0.520 nan 8.310 nan 0.000 0.532 134 L N 0.079 121.333 121.223 0.052 0.000 2.556 134 L HA 0.220 4.560 4.340 -0.000 0.000 0.226 134 L C 1.049 177.840 176.870 -0.132 0.000 1.089 134 L CA 0.193 55.091 54.840 0.096 0.000 0.864 134 L CB 0.143 42.337 42.059 0.224 0.000 1.067 134 L HN 0.297 nan 8.230 nan 0.000 0.477 135 I N -0.547 119.824 120.570 -0.332 0.000 3.783 135 I HA -0.071 4.099 4.170 -0.000 0.000 0.310 135 I C 2.156 177.962 176.117 -0.519 0.000 1.274 135 I CA 0.614 61.495 61.300 -0.699 0.000 1.294 135 I CB -0.599 36.872 38.000 -0.882 0.000 1.051 135 I HN 0.197 nan 8.210 nan 0.000 0.435 136 L N 1.179 122.285 121.223 -0.195 0.000 2.187 136 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 136 L C 2.240 179.098 176.870 -0.020 0.000 1.100 136 L CA 1.968 56.780 54.840 -0.045 0.000 0.765 136 L CB -0.473 41.589 42.059 0.004 0.000 0.904 136 L HN 0.219 nan 8.230 nan 0.000 0.437 137 Q N -2.226 117.546 119.800 -0.047 0.000 2.250 137 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 137 Q C 1.894 177.873 176.000 -0.034 0.000 0.941 137 Q CA 1.224 57.068 55.803 0.069 0.000 0.872 137 Q CB -0.230 28.676 28.738 0.279 0.000 0.965 137 Q HN 0.693 nan 8.270 nan 0.000 0.480 138 W N 0.059 120.951 121.300 -0.680 0.000 2.333 138 W HA -0.184 4.476 4.660 -0.000 0.000 0.316 138 W C 1.212 177.607 176.519 -0.205 0.000 1.215 138 W CA 1.405 58.275 57.345 -0.792 0.000 1.278 138 W CB 0.044 28.697 29.460 -1.344 0.000 1.154 138 W HN 0.072 nan 8.180 nan 0.000 0.486 139 F N -1.128 118.960 119.950 0.230 0.000 2.754 139 F HA 0.072 4.599 4.527 -0.000 0.000 0.297 139 F C 1.967 177.838 175.800 0.118 0.000 1.122 139 F CA 0.218 58.322 58.000 0.173 0.000 1.400 139 F CB -0.165 38.869 39.000 0.057 0.000 1.117 139 F HN -0.131 nan 8.300 nan 0.000 0.587 140 E N 0.707 121.044 120.200 0.228 0.000 2.216 140 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 140 E C 1.453 178.137 176.600 0.141 0.000 0.973 140 E CA 0.990 57.484 56.400 0.157 0.000 0.851 140 E CB -0.008 29.758 29.700 0.109 0.000 0.804 140 E HN 0.128 nan 8.360 nan 0.000 0.477 141 D N -0.746 119.742 120.400 0.147 0.000 2.305 141 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 141 D C 1.034 177.413 176.300 0.132 0.000 0.974 141 D CA 0.570 54.644 54.000 0.124 0.000 0.871 141 D CB 0.437 41.310 40.800 0.122 0.000 0.947 141 D HN 0.077 nan 8.370 nan 0.000 0.516 142 S N -0.657 115.161 115.700 0.198 0.000 2.511 142 S HA 0.250 4.720 4.470 -0.000 0.000 0.214 142 S C 1.498 176.242 174.600 0.240 0.000 0.997 142 S CA 0.334 58.678 58.200 0.240 0.000 0.908 142 S CB 1.170 64.612 63.200 0.404 0.000 0.803 142 S HN 0.333 nan 8.310 nan 0.000 0.504 143 G N 2.612 111.544 108.800 0.221 0.000 2.295 143 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 143 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 143 G C 0.306 175.284 174.900 0.131 0.000 1.055 143 G CA 0.142 45.335 45.100 0.156 0.000 0.922 143 G HN 0.401 nan 8.290 nan 0.000 0.503 144 K N -0.235 120.263 120.400 0.164 0.000 2.500 144 K HA 0.223 4.543 4.320 -0.000 0.000 0.206 144 K C 2.346 178.843 176.600 -0.173 0.000 1.034 144 K CA 0.239 56.516 56.287 -0.016 0.000 1.179 144 K CB -0.036 32.422 32.500 -0.069 0.000 0.884 144 K HN 0.630 nan 8.250 nan 0.000 0.493 145 L N -1.505 119.692 121.223 -0.044 0.000 2.265 145 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 145 L C 1.602 178.416 176.870 -0.094 0.000 1.117 145 L CA 1.277 56.083 54.840 -0.056 0.000 0.782 145 L CB -0.601 41.471 42.059 0.022 0.000 0.914 145 L HN 0.148 nan 8.230 nan 0.000 0.441 146 N N -0.669 117.980 118.700 -0.084 0.000 2.409 146 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 146 N C 0.741 176.186 175.510 -0.108 0.000 1.032 146 N CA 0.255 53.260 53.050 -0.075 0.000 0.898 146 N CB 0.144 38.602 38.487 -0.048 0.000 0.971 146 N HN 0.446 nan 8.380 nan 0.000 0.441 147 Q N 0.807 120.507 119.800 -0.167 0.000 2.535 147 Q HA 0.182 4.522 4.340 -0.000 0.000 0.228 147 Q C -0.257 175.634 176.000 -0.182 0.000 1.062 147 Q CA 0.185 55.877 55.803 -0.185 0.000 0.967 147 Q CB 1.222 29.804 28.738 -0.260 0.000 1.273 147 Q HN -0.101 nan 8.270 nan 0.000 0.554 148 V N 1.910 121.733 119.914 -0.152 0.000 2.443 148 V HA 0.559 4.679 4.120 -0.000 0.000 0.293 148 V C -0.155 175.862 176.094 -0.128 0.000 1.021 148 V CA -0.576 61.648 62.300 -0.127 0.000 0.848 148 V CB 1.489 33.263 31.823 -0.082 0.000 0.998 148 V HN 0.649 nan 8.190 nan 0.000 0.424 149 I N 2.658 123.147 120.570 -0.134 0.000 3.042 149 I HA 0.735 4.905 4.170 -0.000 0.000 0.310 149 I C -0.041 176.046 176.117 -0.050 0.000 1.117 149 I CA -0.168 61.071 61.300 -0.103 0.000 1.003 149 I CB 2.824 40.734 38.000 -0.150 0.000 1.228 149 I HN 0.709 nan 8.210 nan 0.000 0.443 150 T N 3.428 117.973 114.554 -0.015 0.000 2.948 150 T HA 0.401 4.751 4.350 -0.000 0.000 0.285 150 T C 1.199 175.927 174.700 0.047 0.000 1.019 150 T CA -0.653 61.460 62.100 0.021 0.000 1.013 150 T CB 0.986 69.884 68.868 0.051 0.000 1.117 150 T HN 0.519 nan 8.240 nan 0.000 0.533 151 L N 1.176 122.425 121.223 0.044 0.000 2.012 151 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 151 L C 2.225 179.150 176.870 0.092 0.000 1.073 151 L CA 1.783 56.645 54.840 0.036 0.000 0.748 151 L CB -0.725 41.319 42.059 -0.026 0.000 0.891 151 L HN 0.838 nan 8.230 nan 0.000 0.431 152 Y N 0.140 120.423 120.300 -0.027 0.000 2.465 152 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 152 Y C 2.524 178.413 175.900 -0.019 0.000 1.150 152 Y CA 0.362 58.447 58.100 -0.025 0.000 1.293 152 Y CB 0.401 38.845 38.460 -0.027 0.000 0.977 152 Y HN 0.234 nan 8.280 nan 0.000 0.556 153 E N -0.241 120.042 120.200 0.138 0.000 2.340 153 E HA 0.001 4.351 4.350 -0.000 0.000 0.198 153 E C 1.734 178.353 176.600 0.031 0.000 0.961 153 E CA 0.459 56.884 56.400 0.042 0.000 0.905 153 E CB 0.034 29.733 29.700 -0.001 0.000 0.884 153 E HN 0.575 nan 8.360 nan 0.000 0.491 154 L N -0.730 120.529 121.223 0.060 0.000 2.509 154 L HA 0.225 4.565 4.340 -0.000 0.000 0.222 154 L C 1.929 178.832 176.870 0.054 0.000 1.123 154 L CA 0.988 55.874 54.840 0.077 0.000 0.856 154 L CB -0.277 41.905 42.059 0.205 0.000 0.985 154 L HN -0.083 nan 8.230 nan 0.000 0.456 155 S N -0.778 114.963 115.700 0.068 0.000 2.460 155 S HA 0.194 4.664 4.470 -0.000 0.000 0.226 155 S C 0.415 175.071 174.600 0.093 0.000 1.057 155 S CA -0.213 58.018 58.200 0.052 0.000 0.948 155 S CB -0.142 63.071 63.200 0.021 0.000 0.822 155 S HN 0.497 nan 8.310 nan 0.000 0.512 156 E N -0.384 119.875 120.200 0.099 0.000 2.317 156 E HA 0.682 5.032 4.350 -0.000 0.000 0.270 156 E C 0.365 176.993 176.600 0.046 0.000 0.885 156 E CA -0.464 55.992 56.400 0.093 0.000 0.760 156 E CB 1.749 31.515 29.700 0.110 0.000 1.227 156 E HN 0.276 nan 8.360 nan 0.000 0.434 157 G N 2.257 111.074 108.800 0.029 0.000 3.700 157 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.211 157 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.211 157 G C 0.337 175.241 174.900 0.007 0.000 1.777 157 G CA 0.297 45.400 45.100 0.006 0.000 1.460 157 G HN 0.530 nan 8.290 nan 0.000 0.615 158 D N 0.783 121.191 120.400 0.012 0.000 2.454 158 D HA 0.229 4.869 4.640 -0.000 0.000 0.219 158 D C 1.574 177.917 176.300 0.071 0.000 1.081 158 D CA 0.575 54.594 54.000 0.032 0.000 0.867 158 D CB 0.253 41.065 40.800 0.020 0.000 1.054 158 D HN 0.384 nan 8.370 nan 0.000 0.500 159 E N 0.337 120.569 120.200 0.053 0.000 2.444 159 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 159 E C 0.005 176.660 176.600 0.092 0.000 1.041 159 E CA 0.070 56.535 56.400 0.108 0.000 0.883 159 E CB 0.166 29.866 29.700 -0.001 0.000 1.024 159 E HN -0.061 nan 8.360 nan 0.000 0.470 160 T N 1.436 115.992 114.554 0.004 0.000 2.775 160 T HA 0.257 4.607 4.350 -0.000 0.000 0.287 160 T C -0.053 174.654 174.700 0.012 0.000 0.909 160 T CA 0.012 62.010 62.100 -0.170 0.000 1.081 160 T CB -0.049 68.586 68.868 -0.388 0.000 0.891 160 T HN -0.206 nan 8.240 nan 0.000 0.544 161 V N 4.337 124.359 119.914 0.180 0.000 3.164 161 V HA 0.390 4.510 4.120 -0.000 0.000 0.313 161 V C 1.482 177.698 176.094 0.204 0.000 1.188 161 V CA -1.067 61.376 62.300 0.239 0.000 1.058 161 V CB 1.945 34.058 31.823 0.483 0.000 1.110 161 V HN 0.639 nan 8.190 nan 0.000 0.453 162 N N -0.269 118.480 118.700 0.082 0.000 2.666 162 N HA -0.080 4.660 4.740 -0.000 0.000 0.194 162 N C -0.354 175.200 175.510 0.074 0.000 1.220 162 N CA 0.236 53.315 53.050 0.048 0.000 0.928 162 N CB 0.027 38.481 38.487 -0.054 0.000 0.997 162 N HN 0.591 nan 8.380 nan 0.000 0.447 163 W N 1.161 122.583 121.300 0.203 0.000 2.565 163 W HA 0.051 4.711 4.660 -0.000 0.000 0.325 163 W C 1.399 178.168 176.519 0.417 0.000 1.408 163 W CA -0.656 56.903 57.345 0.357 0.000 1.350 163 W CB 0.488 30.252 29.460 0.507 0.000 1.426 163 W HN 0.028 nan 8.180 nan 0.000 0.538 164 E N 2.440 123.046 120.200 0.675 0.000 2.481 164 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 164 E C 1.681 178.630 176.600 0.582 0.000 1.047 164 E CA 0.412 57.140 56.400 0.547 0.000 0.867 164 E CB -0.283 29.685 29.700 0.447 0.000 0.858 164 E HN 0.550 nan 8.360 nan 0.000 0.513 165 F N 0.391 120.761 119.950 0.700 0.000 2.494 165 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 165 F C 1.000 176.971 175.800 0.286 0.000 1.106 165 F CA 0.082 58.425 58.000 0.570 0.000 1.452 165 F CB -1.106 38.155 39.000 0.435 0.000 1.085 165 F HN 0.017 nan 8.300 nan 0.000 0.569 166 H N 1.720 120.661 119.070 -0.215 0.000 3.167 166 H HA 0.128 4.684 4.556 -0.000 0.000 0.306 166 H C 0.472 175.892 175.328 0.153 0.000 0.965 166 H CA 0.425 56.407 56.048 -0.109 0.000 1.408 166 H CB 0.356 30.079 29.762 -0.065 0.000 1.406 166 H HN 0.412 nan 8.280 nan 0.000 0.576 167 R N 0.246 120.759 120.500 0.021 0.000 3.763 167 R HA -0.177 4.163 4.340 -0.000 0.000 0.449 167 R C -0.001 175.883 176.300 -0.693 0.000 1.030 167 R CA 0.731 56.795 56.100 -0.059 0.000 1.126 167 R CB -2.055 28.411 30.300 0.277 0.000 1.786 167 R HN 0.850 nan 8.270 nan 0.000 0.522 168 M N 2.586 121.704 119.600 -0.803 0.000 2.227 168 M HA 0.213 4.693 4.480 -0.000 0.000 0.349 168 M C -1.816 174.090 176.300 -0.657 0.000 1.443 168 M CA -1.018 53.572 55.300 -1.183 0.000 1.110 168 M CB 0.792 32.918 32.600 -0.789 0.000 1.773 168 M HN -0.179 nan 8.290 nan 0.000 0.463 169 P HA 0.055 nan 4.420 nan 0.000 0.288 169 P C 0.151 177.306 177.300 -0.241 0.000 1.291 169 P CA -0.206 62.703 63.100 -0.318 0.000 0.766 169 P CB 0.400 32.001 31.700 -0.165 0.000 1.242 170 E N -0.121 119.971 120.200 -0.181 0.000 2.012 170 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 170 E C 1.729 178.239 176.600 -0.150 0.000 1.007 170 E CA 2.168 58.463 56.400 -0.175 0.000 0.816 170 E CB -0.640 28.954 29.700 -0.176 0.000 0.762 170 E HN 0.425 nan 8.360 nan 0.000 0.451 171 S N 0.009 115.611 115.700 -0.163 0.000 2.562 171 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 171 S C 1.913 176.430 174.600 -0.139 0.000 0.975 171 S CA 0.240 58.362 58.200 -0.129 0.000 0.918 171 S CB 0.104 63.183 63.200 -0.202 0.000 0.772 171 S HN 0.045 nan 8.310 nan 0.000 0.531 172 L N 0.475 121.537 121.223 -0.269 0.000 2.262 172 L HA 0.313 4.653 4.340 -0.000 0.000 0.197 172 L C 2.216 178.946 176.870 -0.233 0.000 1.073 172 L CA 0.454 55.070 54.840 -0.373 0.000 0.800 172 L CB -0.451 41.160 42.059 -0.748 0.000 0.987 172 L HN 0.191 nan 8.230 nan 0.000 0.470 173 L N -0.898 120.172 121.223 -0.254 0.000 2.085 173 L HA -0.360 3.979 4.340 -0.000 0.000 0.218 173 L C 2.608 179.448 176.870 -0.050 0.000 1.080 173 L CA 1.792 56.527 54.840 -0.176 0.000 0.776 173 L CB -0.587 41.394 42.059 -0.131 0.000 0.891 173 L HN 0.319 nan 8.230 nan 0.000 0.437 174 Y N -0.676 119.563 120.300 -0.102 0.000 2.070 174 Y HA -0.352 4.198 4.550 -0.000 0.000 0.280 174 Y C 2.459 178.368 175.900 0.016 0.000 1.148 174 Y CA 1.802 59.885 58.100 -0.029 0.000 1.125 174 Y CB -0.805 37.665 38.460 0.016 0.000 0.975 174 Y HN 0.072 nan 8.280 nan 0.000 0.492 175 Y N -0.124 120.019 120.300 -0.261 0.000 2.274 175 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 175 Y C 2.987 178.720 175.900 -0.278 0.000 1.145 175 Y CA 1.586 59.486 58.100 -0.334 0.000 1.203 175 Y CB -0.911 37.423 38.460 -0.209 0.000 0.984 175 Y HN 0.499 nan 8.280 nan 0.000 0.533 176 C N -2.388 116.849 119.300 -0.106 0.000 2.673 176 C HA 0.226 4.686 4.460 -0.000 0.000 0.264 176 C C 2.107 177.017 174.990 -0.134 0.000 1.304 176 C CA -0.398 58.545 59.018 -0.125 0.000 1.727 176 C CB -1.057 26.562 27.740 -0.202 0.000 1.932 176 C HN 0.317 nan 8.230 nan 0.000 0.563 177 L N 1.058 122.189 121.223 -0.153 0.000 2.416 177 L HA 0.119 4.459 4.340 -0.000 0.000 0.216 177 L C 2.601 179.377 176.870 -0.157 0.000 1.098 177 L CA 1.207 55.971 54.840 -0.127 0.000 0.840 177 L CB -0.986 41.019 42.059 -0.090 0.000 0.981 177 L HN 0.370 nan 8.230 nan 0.000 0.462 178 K N 1.065 121.312 120.400 -0.255 0.000 2.103 178 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 178 K C -0.658 175.827 176.600 -0.192 0.000 1.048 178 K CA 1.370 57.479 56.287 -0.298 0.000 0.930 178 K CB -0.700 31.503 32.500 -0.495 0.000 0.716 178 K HN 0.152 nan 8.250 nan 0.000 0.444 179 P HA -0.094 nan 4.420 nan 0.000 0.225 179 P C 0.523 177.784 177.300 -0.064 0.000 1.148 179 P CA 0.842 63.886 63.100 -0.093 0.000 0.779 179 P CB 0.030 31.693 31.700 -0.061 0.000 0.780 180 L N -1.588 119.596 121.223 -0.064 0.000 2.456 180 L HA -0.157 4.183 4.340 -0.000 0.000 0.225 180 L C 0.325 177.173 176.870 -0.036 0.000 1.142 180 L CA 0.597 55.414 54.840 -0.039 0.000 0.796 180 L CB -1.004 41.035 42.059 -0.034 0.000 0.920 180 L HN 0.069 nan 8.230 nan 0.000 0.446 181 C N -0.502 118.767 119.300 -0.052 0.000 2.271 181 C HA 0.282 4.741 4.460 -0.000 0.000 0.323 181 C C 1.192 176.156 174.990 -0.043 0.000 1.245 181 C CA -1.129 57.862 59.018 -0.045 0.000 1.548 181 C CB 0.869 28.575 27.740 -0.057 0.000 2.214 181 C HN 0.308 nan 8.230 nan 0.000 0.477 182 D N 1.058 121.440 120.400 -0.029 0.000 2.805 182 D HA 0.107 4.747 4.640 -0.000 0.000 0.271 182 D C 1.845 178.132 176.300 -0.021 0.000 1.166 182 D CA 0.929 54.914 54.000 -0.024 0.000 1.004 182 D CB 0.497 41.288 40.800 -0.015 0.000 1.136 182 D HN 0.588 nan 8.370 nan 0.000 0.444 183 R N -0.831 119.659 120.500 -0.016 0.000 2.561 183 R HA 0.268 4.608 4.340 -0.000 0.000 0.213 183 R C 0.082 176.375 176.300 -0.012 0.000 0.885 183 R CA -0.286 55.806 56.100 -0.014 0.000 1.002 183 R CB 0.779 31.073 30.300 -0.009 0.000 1.432 183 R HN 0.065 nan 8.270 nan 0.000 0.651 184 N N 1.531 120.225 118.700 -0.010 0.000 2.381 184 N HA 0.432 5.172 4.740 -0.000 0.000 0.294 184 N C -0.597 174.907 175.510 -0.010 0.000 1.216 184 N CA -0.591 52.454 53.050 -0.008 0.000 0.803 184 N CB 2.056 40.541 38.487 -0.003 0.000 1.372 184 N HN 0.038 nan 8.380 nan 0.000 0.500 185 R N -1.274 119.222 120.500 -0.007 0.000 3.217 185 R HA 0.794 5.134 4.340 -0.000 0.000 0.261 185 R C -1.723 174.577 176.300 -0.001 0.000 1.028 185 R CA -0.929 55.166 56.100 -0.009 0.000 0.895 185 R CB 0.518 30.806 30.300 -0.020 0.000 1.487 185 R HN 0.501 nan 8.270 nan 0.000 0.419 186 A N 0.516 123.335 122.820 -0.001 0.000 2.401 186 A HA 0.595 4.915 4.320 -0.000 0.000 0.310 186 A C -0.511 177.067 177.584 -0.009 0.000 1.075 186 A CA -0.545 51.493 52.037 0.001 0.000 0.746 186 A CB 1.989 21.001 19.000 0.020 0.000 1.277 186 A HN 0.599 nan 8.150 nan 0.000 0.425 187 T N 1.187 115.733 114.554 -0.014 0.000 2.788 187 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 187 T C -0.018 174.673 174.700 -0.014 0.000 1.007 187 T CA -0.018 62.072 62.100 -0.016 0.000 1.005 187 T CB 0.118 68.975 68.868 -0.018 0.000 1.012 187 T HN 0.767 nan 8.240 nan 0.000 0.530 188 M N 2.796 122.392 119.600 -0.008 0.000 2.593 188 M HA 0.577 5.057 4.480 -0.000 0.000 0.290 188 M C -2.099 174.205 176.300 0.006 0.000 1.244 188 M CA -0.835 54.468 55.300 0.005 0.000 0.857 188 M CB 1.653 34.267 32.600 0.023 0.000 1.738 188 M HN 0.474 nan 8.290 nan 0.000 0.461 189 L N 2.609 123.837 121.223 0.007 0.000 2.334 189 L HA 0.690 5.030 4.340 -0.000 0.000 0.273 189 L C -0.473 176.397 176.870 0.001 0.000 1.013 189 L CA -0.925 53.914 54.840 -0.001 0.000 0.816 189 L CB 1.806 43.858 42.059 -0.011 0.000 1.278 189 L HN 0.661 nan 8.230 nan 0.000 0.431 190 K N 1.333 121.729 120.400 -0.007 0.000 2.469 190 K HA 0.638 4.958 4.320 -0.000 0.000 0.254 190 K C -1.678 174.907 176.600 -0.025 0.000 0.939 190 K CA -0.783 55.493 56.287 -0.018 0.000 0.812 190 K CB 2.909 35.405 32.500 -0.008 0.000 1.301 190 K HN 0.591 nan 8.250 nan 0.000 0.433 191 D N -0.367 120.011 120.400 -0.036 0.000 2.692 191 D HA 0.016 4.656 4.640 -0.000 0.000 0.290 191 D C 0.519 176.793 176.300 -0.044 0.000 1.281 191 D CA -0.470 53.510 54.000 -0.034 0.000 0.804 191 D CB 1.353 42.136 40.800 -0.028 0.000 1.331 191 D HN 0.547 nan 8.370 nan 0.000 0.432 192 E N -0.205 119.973 120.200 -0.038 0.000 2.169 192 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 192 E C 0.538 177.111 176.600 -0.045 0.000 1.016 192 E CA 1.992 58.368 56.400 -0.040 0.000 0.817 192 E CB -0.002 29.679 29.700 -0.031 0.000 0.736 192 E HN 0.370 nan 8.360 nan 0.000 0.462 193 N N 0.519 119.196 118.700 -0.039 0.000 2.405 193 N HA 0.004 4.744 4.740 -0.000 0.000 0.175 193 N C -0.326 175.157 175.510 -0.045 0.000 1.051 193 N CA 1.021 54.049 53.050 -0.038 0.000 0.899 193 N CB 0.373 38.844 38.487 -0.026 0.000 1.000 193 N HN 0.248 nan 8.380 nan 0.000 0.451 194 D N -0.343 120.026 120.400 -0.052 0.000 2.714 194 D HA 0.291 4.931 4.640 -0.000 0.000 0.278 194 D C -0.662 175.591 176.300 -0.077 0.000 1.102 194 D CA -0.555 53.413 54.000 -0.053 0.000 1.108 194 D CB 1.893 42.674 40.800 -0.032 0.000 1.444 194 D HN -0.192 nan 8.370 nan 0.000 0.568 195 K N 0.245 120.605 120.400 -0.066 0.000 2.530 195 K HA 0.322 4.642 4.320 -0.000 0.000 0.338 195 K C -2.008 174.577 176.600 -0.026 0.000 1.340 195 K CA -0.344 55.902 56.287 -0.068 0.000 1.096 195 K CB 0.713 33.124 32.500 -0.150 0.000 1.398 195 K HN 0.497 nan 8.250 nan 0.000 0.503 196 V N 0.755 120.668 119.914 -0.002 0.000 3.188 196 V HA 0.723 4.843 4.120 -0.000 0.000 0.305 196 V C -1.070 175.027 176.094 0.004 0.000 1.232 196 V CA -1.051 61.250 62.300 0.002 0.000 1.043 196 V CB 2.390 34.209 31.823 -0.006 0.000 1.068 196 V HN 0.444 nan 8.190 nan 0.000 0.439 197 I N 0.739 121.305 120.570 -0.007 0.000 2.686 197 I HA 0.954 5.124 4.170 -0.000 0.000 0.295 197 I C 0.003 176.088 176.117 -0.052 0.000 1.114 197 I CA -0.629 60.662 61.300 -0.014 0.000 1.038 197 I CB 1.408 39.412 38.000 0.007 0.000 1.238 197 I HN 1.204 nan 8.210 nan 0.000 0.420 198 A N 5.545 128.332 122.820 -0.056 0.000 2.527 198 A HA 0.933 5.253 4.320 -0.000 0.000 0.293 198 A C -0.922 176.620 177.584 -0.069 0.000 1.117 198 A CA -0.509 51.473 52.037 -0.092 0.000 0.723 198 A CB 2.234 21.187 19.000 -0.078 0.000 1.313 198 A HN 0.518 nan 8.150 nan 0.000 0.411 199 I N 0.000 120.514 120.570 -0.093 0.000 2.984 199 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 199 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 199 I CB 0.000 37.979 38.000 -0.034 0.000 1.214 199 I HN 0.000 nan 8.210 nan 0.000 0.494