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 2seb_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQPDPKPDEL HKSSKFTGLM ENMKVLYDDN HVSAINVKSI DQFLYFDLIY DATA SEQUENCE SIKXXXXXXY DNVRVEFKNK DLADKYKDKY VDVFGANYYY QcYFSKXXXX DATA SEQUENCE XXXXXXXXRK TcMYGGVTEH NGNQLDKYRS ITVRVFEDGK NLLSFDVQTN DATA SEQUENCE KKKVTAQELD YLTRHYLVKN KKLYEFNNSP YETGYIKFIE NENSFWYDMM DATA SEQUENCE PAPGDKFDQS KYLMMYNDNK MVDSKDVKIE VYLTT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.662 174.600 0.104 0.000 1.055 2 S CA 0.000 58.261 58.200 0.102 0.000 1.107 2 S CB 0.000 63.251 63.200 0.085 0.000 0.593 3 Q N 2.309 122.198 119.800 0.149 0.000 2.241 3 Q HA 0.475 4.815 4.340 0.000 0.000 0.254 3 Q C -2.482 173.646 176.000 0.214 0.000 0.917 3 Q CA -2.218 53.676 55.803 0.151 0.000 0.919 3 Q CB 1.021 29.837 28.738 0.130 0.000 1.237 3 Q HN 0.384 nan 8.270 nan 0.000 0.434 4 P HA 0.046 nan 4.420 nan 0.000 0.271 4 P C -1.154 176.301 177.300 0.258 0.000 1.233 4 P CA -0.052 63.145 63.100 0.161 0.000 0.764 4 P CB 0.507 32.273 31.700 0.111 0.000 0.825 5 D N 4.383 124.817 120.400 0.058 0.000 2.390 5 D HA 0.040 4.680 4.640 0.000 0.000 0.236 5 D C -1.939 174.095 176.300 -0.443 0.000 1.189 5 D CA -0.577 53.259 54.000 -0.274 0.000 0.887 5 D CB -0.438 40.173 40.800 -0.315 0.000 1.198 5 D HN 0.248 nan 8.370 nan 0.000 0.444 6 P HA -0.074 nan 4.420 nan 0.000 0.261 6 P C -0.708 176.336 177.300 -0.427 0.000 1.165 6 P CA 0.575 63.128 63.100 -0.913 0.000 0.759 6 P CB 0.376 31.216 31.700 -1.434 0.000 0.772 7 K N 5.380 125.640 120.400 -0.232 0.000 2.098 7 K HA 0.188 4.508 4.320 0.000 0.000 0.257 7 K C -1.457 175.070 176.600 -0.121 0.000 0.999 7 K CA -1.534 54.676 56.287 -0.129 0.000 0.924 7 K CB -0.258 32.212 32.500 -0.051 0.000 1.028 7 K HN 0.234 nan 8.250 nan 0.000 0.466 8 P HA -0.230 nan 4.420 nan 0.000 0.219 8 P C -0.222 177.058 177.300 -0.033 0.000 1.151 8 P CA 1.541 64.608 63.100 -0.056 0.000 0.850 8 P CB 0.212 31.891 31.700 -0.036 0.000 0.784 9 D N -2.689 117.699 120.400 -0.020 0.000 2.540 9 D HA 0.010 4.650 4.640 0.000 0.000 0.229 9 D C 1.359 177.672 176.300 0.022 0.000 1.250 9 D CA -0.036 53.970 54.000 0.010 0.000 0.817 9 D CB 0.349 41.164 40.800 0.024 0.000 1.060 9 D HN 0.287 nan 8.370 nan 0.000 0.508 10 E N 0.783 120.977 120.200 -0.010 0.000 2.047 10 E HA -0.034 4.316 4.350 0.000 0.000 0.191 10 E C 0.685 177.281 176.600 -0.008 0.000 0.987 10 E CA 0.447 56.852 56.400 0.009 0.000 0.799 10 E CB 0.329 30.031 29.700 0.004 0.000 0.752 10 E HN 0.161 nan 8.360 nan 0.000 0.449 11 L N 1.526 122.710 121.223 -0.064 0.000 2.483 11 L HA 0.045 4.385 4.340 0.000 0.000 0.275 11 L C 0.208 177.112 176.870 0.056 0.000 1.220 11 L CA 0.111 54.917 54.840 -0.056 0.000 0.833 11 L CB 0.246 42.272 42.059 -0.054 0.000 1.102 11 L HN 0.278 nan 8.230 nan 0.000 0.490 12 H N 1.354 120.501 119.070 0.129 0.000 2.646 12 H HA 0.152 4.708 4.556 0.000 0.000 0.325 12 H C -0.558 174.835 175.328 0.108 0.000 1.075 12 H CA -0.796 55.322 56.048 0.115 0.000 1.421 12 H CB 0.800 30.632 29.762 0.117 0.000 1.461 12 H HN 0.286 nan 8.280 nan 0.000 0.525 13 K N 1.346 121.887 120.400 0.234 0.000 2.248 13 K HA 0.046 4.366 4.320 0.000 0.000 0.281 13 K C 0.924 177.628 176.600 0.173 0.000 1.054 13 K CA -0.322 56.067 56.287 0.170 0.000 0.903 13 K CB 1.299 33.877 32.500 0.130 0.000 1.077 13 K HN 0.657 nan 8.250 nan 0.000 0.474 14 S N 0.893 116.696 115.700 0.172 0.000 2.419 14 S HA -0.199 4.271 4.470 0.000 0.000 0.233 14 S C 1.650 176.365 174.600 0.191 0.000 1.016 14 S CA 1.402 59.718 58.200 0.193 0.000 0.974 14 S CB -0.420 62.891 63.200 0.184 0.000 0.786 14 S HN 0.556 nan 8.310 nan 0.000 0.492 15 S N 1.976 117.756 115.700 0.133 0.000 2.442 15 S HA 0.007 4.477 4.470 0.000 0.000 0.236 15 S C 1.514 176.166 174.600 0.087 0.000 1.007 15 S CA 0.710 58.966 58.200 0.092 0.000 0.965 15 S CB -0.505 62.737 63.200 0.070 0.000 0.773 15 S HN 0.630 nan 8.310 nan 0.000 0.504 16 K N 0.098 120.568 120.400 0.117 0.000 2.404 16 K HA 0.246 4.566 4.320 0.000 0.000 0.194 16 K C -0.508 176.180 176.600 0.146 0.000 1.023 16 K CA -0.209 56.141 56.287 0.103 0.000 1.094 16 K CB 0.079 32.638 32.500 0.097 0.000 0.841 16 K HN 0.447 nan 8.250 nan 0.000 0.523 17 F N 1.677 121.628 119.950 0.003 0.000 2.411 17 F HA 0.113 4.640 4.527 0.000 0.000 0.352 17 F C 0.827 176.618 175.800 -0.014 0.000 1.123 17 F CA -0.749 57.245 58.000 -0.011 0.000 1.044 17 F CB 1.248 40.234 39.000 -0.023 0.000 1.135 17 F HN -0.103 nan 8.300 nan 0.000 0.461 18 T N 1.535 115.740 114.554 -0.582 0.000 3.085 18 T HA 0.435 4.785 4.350 0.000 0.000 0.264 18 T C 0.732 175.026 174.700 -0.676 0.000 1.019 18 T CA 0.089 61.894 62.100 -0.491 0.000 0.910 18 T CB -0.336 68.392 68.868 -0.233 0.000 1.059 18 T HN 0.646 nan 8.240 nan 0.000 0.542 19 G N 0.926 108.915 108.800 -1.351 0.000 2.537 19 G HA2 0.635 4.595 3.960 0.000 0.000 0.297 19 G HA3 0.635 4.595 3.960 0.000 0.000 0.297 19 G C -0.635 173.883 174.900 -0.637 0.000 1.310 19 G CA -1.153 43.436 45.100 -0.852 0.000 1.027 19 G HN 0.429 nan 8.290 nan 0.000 0.505 20 L N 0.809 121.879 121.223 -0.255 0.000 2.361 20 L HA 0.110 4.450 4.340 0.000 0.000 0.278 20 L C 1.508 178.380 176.870 0.003 0.000 1.113 20 L CA -0.498 54.209 54.840 -0.222 0.000 0.849 20 L CB 1.406 43.234 42.059 -0.385 0.000 1.155 20 L HN 0.543 nan 8.230 nan 0.000 0.452 21 M N 2.059 121.673 119.600 0.022 0.000 2.549 21 M HA -0.131 4.349 4.480 0.000 0.000 0.260 21 M C 1.672 177.907 176.300 -0.109 0.000 1.076 21 M CA 1.161 56.468 55.300 0.011 0.000 1.090 21 M CB -0.388 32.261 32.600 0.080 0.000 1.418 21 M HN 0.557 nan 8.290 nan 0.000 0.486 22 E N 0.251 120.366 120.200 -0.142 0.000 2.204 22 E HA -0.156 4.194 4.350 0.000 0.000 0.195 22 E C 1.377 177.962 176.600 -0.024 0.000 0.990 22 E CA 1.384 57.744 56.400 -0.066 0.000 0.821 22 E CB -0.252 29.349 29.700 -0.165 0.000 0.750 22 E HN 0.563 nan 8.360 nan 0.000 0.477 23 N N -0.334 118.341 118.700 -0.043 0.000 2.396 23 N HA -0.117 4.623 4.740 0.000 0.000 0.180 23 N C 1.499 177.018 175.510 0.014 0.000 1.028 23 N CA 1.099 54.195 53.050 0.077 0.000 0.893 23 N CB -0.111 38.516 38.487 0.234 0.000 0.967 23 N HN 0.293 nan 8.380 nan 0.000 0.440 24 M N 1.101 120.459 119.600 -0.403 0.000 2.447 24 M HA 0.070 4.550 4.480 0.000 0.000 0.266 24 M C 1.923 178.023 176.300 -0.334 0.000 1.120 24 M CA 1.284 56.148 55.300 -0.728 0.000 1.166 24 M CB -0.029 31.736 32.600 -1.392 0.000 1.349 24 M HN -0.159 nan 8.290 nan 0.000 0.463 25 K N -0.056 120.236 120.400 -0.180 0.000 2.032 25 K HA -0.133 4.187 4.320 0.000 0.000 0.209 25 K C 1.625 178.360 176.600 0.225 0.000 1.048 25 K CA 2.077 58.456 56.287 0.153 0.000 0.927 25 K CB -0.459 32.168 32.500 0.212 0.000 0.712 25 K HN 0.381 nan 8.250 nan 0.000 0.441 26 V N -0.553 119.458 119.914 0.162 0.000 2.568 26 V HA -0.193 3.927 4.120 0.000 0.000 0.253 26 V C 1.966 178.175 176.094 0.191 0.000 1.072 26 V CA 1.208 63.621 62.300 0.188 0.000 1.084 26 V CB -0.628 31.299 31.823 0.174 0.000 0.676 26 V HN 0.139 nan 8.190 nan 0.000 0.469 27 L N -0.644 120.662 121.223 0.138 0.000 2.201 27 L HA 0.086 4.426 4.340 0.000 0.000 0.212 27 L C 1.571 178.351 176.870 -0.150 0.000 1.105 27 L CA 1.415 56.243 54.840 -0.021 0.000 0.775 27 L CB -1.040 40.948 42.059 -0.119 0.000 0.913 27 L HN 0.520 nan 8.230 nan 0.000 0.440 28 Y N -1.765 118.736 120.300 0.335 0.000 2.699 28 Y HA 0.301 4.851 4.550 0.000 0.000 0.282 28 Y C 0.569 176.615 175.900 0.243 0.000 1.058 28 Y CA -1.044 57.246 58.100 0.318 0.000 1.194 28 Y CB 0.079 38.739 38.460 0.333 0.000 1.193 28 Y HN -0.009 nan 8.280 nan 0.000 0.562 29 D N -0.305 120.290 120.400 0.325 0.000 2.567 29 D HA 0.075 4.715 4.640 0.000 0.000 0.275 29 D C 0.868 177.218 176.300 0.083 0.000 1.195 29 D CA -0.148 54.020 54.000 0.279 0.000 1.087 29 D CB 0.837 41.790 40.800 0.255 0.000 1.165 29 D HN 0.029 nan 8.370 nan 0.000 0.609 30 D N -0.359 120.162 120.400 0.202 0.000 2.133 30 D HA -0.093 4.548 4.640 0.000 0.000 0.195 30 D C 0.113 176.550 176.300 0.228 0.000 0.997 30 D CA 1.028 55.142 54.000 0.190 0.000 0.840 30 D CB -0.074 40.860 40.800 0.224 0.000 0.947 30 D HN 0.253 nan 8.370 nan 0.000 0.452 31 N N 1.418 120.252 118.700 0.223 0.000 2.520 31 N HA 0.116 4.857 4.740 0.000 0.000 0.273 31 N C 0.246 175.890 175.510 0.224 0.000 1.155 31 N CA 0.359 53.542 53.050 0.222 0.000 0.967 31 N CB 0.996 39.610 38.487 0.213 0.000 1.092 31 N HN 0.423 nan 8.380 nan 0.000 0.457 32 H N -2.311 116.692 119.070 -0.111 0.000 2.904 32 H HA 0.264 4.821 4.556 0.000 0.000 0.290 32 H C -1.688 173.431 175.328 -0.347 0.000 1.437 32 H CA -0.712 55.105 56.048 -0.385 0.000 1.147 32 H CB 0.103 29.297 29.762 -0.946 0.000 1.824 32 H HN 0.095 nan 8.280 nan 0.000 0.505 33 V N 1.089 120.634 119.914 -0.615 0.000 2.481 33 V HA 0.515 4.635 4.120 0.000 0.000 0.286 33 V C -0.083 175.607 176.094 -0.672 0.000 1.042 33 V CA -0.318 61.647 62.300 -0.557 0.000 0.928 33 V CB 1.339 32.874 31.823 -0.480 0.000 0.986 33 V HN 0.769 nan 8.190 nan 0.000 0.462 34 S N 3.132 118.557 115.700 -0.457 0.000 2.706 34 S HA 0.737 5.207 4.470 0.000 0.000 0.270 34 S C -0.501 174.028 174.600 -0.118 0.000 1.163 34 S CA -0.366 57.670 58.200 -0.273 0.000 1.042 34 S CB 1.572 64.626 63.200 -0.243 0.000 1.079 34 S HN 1.071 nan 8.310 nan 0.000 0.474 35 A N 3.355 126.126 122.820 -0.083 0.000 2.386 35 A HA 0.891 5.211 4.320 0.000 0.000 0.311 35 A C -1.091 176.483 177.584 -0.017 0.000 1.068 35 A CA -0.540 51.459 52.037 -0.063 0.000 0.743 35 A CB 0.759 19.678 19.000 -0.134 0.000 1.258 35 A HN 0.640 nan 8.150 nan 0.000 0.429 36 I N 2.835 123.401 120.570 -0.005 0.000 2.493 36 I HA 0.381 4.551 4.170 0.000 0.000 0.279 36 I C 0.305 176.353 176.117 -0.115 0.000 1.045 36 I CA 0.118 61.417 61.300 -0.002 0.000 1.106 36 I CB 0.193 38.228 38.000 0.057 0.000 1.216 36 I HN 0.984 nan 8.210 nan 0.000 0.459 37 N N 3.294 121.858 118.700 -0.226 0.000 3.197 37 N HA -0.089 4.651 4.740 0.000 0.000 0.246 37 N C -1.270 174.300 175.510 0.100 0.000 1.139 37 N CA -0.078 52.823 53.050 -0.248 0.000 0.747 37 N CB -0.050 38.239 38.487 -0.329 0.000 1.117 37 N HN 0.278 nan 8.380 nan 0.000 0.552 38 V N 1.117 121.090 119.914 0.098 0.000 2.815 38 V HA 0.593 4.713 4.120 0.000 0.000 0.314 38 V C -0.105 176.053 176.094 0.108 0.000 1.064 38 V CA -0.333 62.041 62.300 0.123 0.000 0.952 38 V CB 2.064 33.922 31.823 0.058 0.000 1.020 38 V HN 0.176 nan 8.190 nan 0.000 0.439 39 K N 1.947 122.367 120.400 0.033 0.000 2.385 39 K HA 0.607 4.927 4.320 0.000 0.000 0.248 39 K C -0.258 176.314 176.600 -0.047 0.000 0.955 39 K CA -0.486 55.739 56.287 -0.103 0.000 0.816 39 K CB 1.969 34.143 32.500 -0.544 0.000 1.250 39 K HN 0.810 nan 8.250 nan 0.000 0.434 40 S N 3.103 118.640 115.700 -0.272 0.000 2.562 40 S HA 0.136 4.606 4.470 0.000 0.000 0.281 40 S C 1.051 175.445 174.600 -0.344 0.000 1.333 40 S CA -0.630 57.176 58.200 -0.656 0.000 1.052 40 S CB 0.561 63.377 63.200 -0.640 0.000 0.884 40 S HN 0.543 nan 8.310 nan 0.000 0.506 41 I N 1.831 122.208 120.570 -0.322 0.000 3.462 41 I HA 0.189 4.359 4.170 0.000 0.000 0.290 41 I C 0.847 176.883 176.117 -0.134 0.000 1.236 41 I CA 1.066 62.268 61.300 -0.164 0.000 1.418 41 I CB -1.169 36.773 38.000 -0.097 0.000 1.102 41 I HN 1.030 nan 8.210 nan 0.000 0.441 42 D N -0.553 119.746 120.400 -0.169 0.000 2.930 42 D HA 0.066 4.706 4.640 0.000 0.000 0.337 42 D C -0.983 175.248 176.300 -0.115 0.000 1.392 42 D CA -0.468 53.468 54.000 -0.107 0.000 0.760 42 D CB 1.214 41.984 40.800 -0.049 0.000 1.343 42 D HN 0.015 nan 8.370 nan 0.000 0.460 43 Q N -1.187 118.578 119.800 -0.057 0.000 2.587 43 Q HA 0.541 4.881 4.340 0.000 0.000 0.293 43 Q C -0.559 175.479 176.000 0.064 0.000 1.083 43 Q CA -0.898 54.876 55.803 -0.049 0.000 0.792 43 Q CB 2.090 30.786 28.738 -0.070 0.000 1.484 43 Q HN 0.398 nan 8.270 nan 0.000 0.446 44 F N 0.050 119.912 119.950 -0.147 0.000 2.536 44 F HA 0.395 4.922 4.527 0.000 0.000 0.278 44 F C -0.678 175.038 175.800 -0.141 0.000 0.945 44 F CA 0.370 58.312 58.000 -0.095 0.000 1.244 44 F CB 0.546 39.506 39.000 -0.066 0.000 1.118 44 F HN 0.364 nan 8.300 nan 0.000 0.725 45 L N 0.435 121.330 121.223 -0.546 0.000 2.319 45 L HA 0.244 4.584 4.340 0.000 0.000 0.267 45 L C 0.831 177.339 176.870 -0.603 0.000 1.011 45 L CA -1.014 53.374 54.840 -0.753 0.000 0.818 45 L CB 0.978 42.235 42.059 -1.338 0.000 1.316 45 L HN 0.384 nan 8.230 nan 0.000 0.432 46 Y N 0.050 120.119 120.300 -0.384 0.000 2.569 46 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 46 Y C 1.199 177.057 175.900 -0.071 0.000 1.144 46 Y CA 0.699 58.701 58.100 -0.162 0.000 1.321 46 Y CB -1.199 37.243 38.460 -0.029 0.000 0.982 46 Y HN 0.406 nan 8.280 nan 0.000 0.558 47 F N 0.484 120.122 119.950 -0.519 0.000 2.664 47 F HA 0.414 4.941 4.527 0.000 0.000 0.303 47 F C -0.559 175.250 175.800 0.015 0.000 1.092 47 F CA -1.398 56.447 58.000 -0.258 0.000 1.305 47 F CB -0.453 38.312 39.000 -0.392 0.000 1.054 47 F HN 0.118 nan 8.300 nan 0.000 0.565 48 D N 0.301 120.554 120.400 -0.245 0.000 2.493 48 D HA 0.685 5.325 4.640 0.000 0.000 0.239 48 D C -1.130 175.156 176.300 -0.023 0.000 1.049 48 D CA -0.637 53.323 54.000 -0.067 0.000 1.008 48 D CB 1.996 42.633 40.800 -0.273 0.000 1.398 48 D HN 0.113 nan 8.370 nan 0.000 0.513 49 L N -0.147 121.074 121.223 -0.004 0.000 2.422 49 L HA 0.533 4.873 4.340 0.000 0.000 0.264 49 L C -0.868 175.849 176.870 -0.255 0.000 0.984 49 L CA -1.045 53.732 54.840 -0.106 0.000 0.819 49 L CB 2.079 44.146 42.059 0.013 0.000 1.330 49 L HN 0.415 nan 8.230 nan 0.000 0.410 50 I N 1.720 122.069 120.570 -0.368 0.000 2.404 50 I HA 0.423 4.593 4.170 0.000 0.000 0.293 50 I C -1.171 174.697 176.117 -0.415 0.000 0.992 50 I CA -0.507 60.587 61.300 -0.343 0.000 1.149 50 I CB 1.571 39.422 38.000 -0.249 0.000 1.315 50 I HN 0.380 nan 8.210 nan 0.000 0.446 51 Y N 2.602 122.818 120.300 -0.139 0.000 2.485 51 Y HA 0.363 4.913 4.550 0.000 0.000 0.345 51 Y C 0.264 176.138 175.900 -0.043 0.000 0.998 51 Y CA -0.945 57.105 58.100 -0.083 0.000 1.059 51 Y CB 2.169 40.573 38.460 -0.092 0.000 1.234 51 Y HN 0.474 nan 8.280 nan 0.000 0.461 52 S N 2.971 118.757 115.700 0.142 0.000 2.434 52 S HA 0.719 5.189 4.470 0.000 0.000 0.318 52 S C -0.793 173.876 174.600 0.115 0.000 1.062 52 S CA -0.469 57.796 58.200 0.108 0.000 1.116 52 S CB -0.641 62.600 63.200 0.068 0.000 0.977 52 S HN 0.521 nan 8.310 nan 0.000 0.480 53 I N 2.016 122.667 120.570 0.135 0.000 2.545 53 I HA 0.730 4.900 4.170 0.000 0.000 0.292 53 I C 0.264 176.486 176.117 0.175 0.000 1.040 53 I CA -0.561 60.816 61.300 0.129 0.000 1.068 53 I CB 2.175 40.241 38.000 0.111 0.000 1.251 53 I HN 0.722 nan 8.210 nan 0.000 0.424 62 D N -0.861 119.688 120.400 0.247 0.000 2.267 62 D HA 0.125 4.765 4.640 0.000 0.000 0.297 62 D C -0.808 175.608 176.300 0.192 0.000 1.087 62 D CA 0.337 54.422 54.000 0.143 0.000 0.864 62 D CB 0.637 41.477 40.800 0.066 0.000 1.557 62 D HN 0.471 nan 8.370 nan 0.000 0.523 63 N N 0.515 119.351 118.700 0.227 0.000 2.269 63 N HA 0.456 5.197 4.740 0.000 0.000 0.304 63 N C -0.945 174.670 175.510 0.176 0.000 1.072 63 N CA -0.318 52.862 53.050 0.216 0.000 0.802 63 N CB 3.214 41.880 38.487 0.298 0.000 1.348 63 N HN -0.263 nan 8.380 nan 0.000 0.484 64 V N 1.388 121.300 119.914 -0.003 0.000 2.483 64 V HA 0.410 4.530 4.120 0.000 0.000 0.297 64 V C 0.147 175.994 176.094 -0.413 0.000 1.027 64 V CA -0.848 61.311 62.300 -0.235 0.000 0.855 64 V CB 2.056 33.725 31.823 -0.258 0.000 0.995 64 V HN 0.525 nan 8.190 nan 0.000 0.424 65 R N 3.631 123.666 120.500 -0.775 0.000 2.254 65 R HA 0.675 5.015 4.340 0.000 0.000 0.318 65 R C -1.478 174.514 176.300 -0.514 0.000 1.031 65 R CA -0.303 55.291 56.100 -0.843 0.000 0.905 65 R CB 1.498 31.022 30.300 -1.294 0.000 1.050 65 R HN 0.532 nan 8.270 nan 0.000 0.456 66 V N 5.013 124.718 119.914 -0.348 0.000 2.334 66 V HA 0.239 4.359 4.120 0.000 0.000 0.281 66 V C -0.274 175.555 176.094 -0.441 0.000 1.016 66 V CA -0.651 61.419 62.300 -0.383 0.000 0.832 66 V CB 1.403 33.074 31.823 -0.253 0.000 0.999 66 V HN 0.826 nan 8.190 nan 0.000 0.439 67 E N 3.677 123.583 120.200 -0.490 0.000 2.266 67 E HA 0.589 4.939 4.350 0.000 0.000 0.277 67 E C -1.265 175.187 176.600 -0.247 0.000 1.018 67 E CA -0.278 55.984 56.400 -0.230 0.000 0.840 67 E CB 1.643 31.248 29.700 -0.159 0.000 1.082 67 E HN 0.499 nan 8.360 nan 0.000 0.395 68 F N 0.724 120.802 119.950 0.213 0.000 2.594 68 F HA 0.274 4.801 4.527 0.000 0.000 0.335 68 F C 1.505 177.389 175.800 0.141 0.000 1.058 68 F CA -0.801 57.306 58.000 0.179 0.000 0.981 68 F CB 1.098 40.193 39.000 0.159 0.000 1.289 68 F HN 0.332 nan 8.300 nan 0.000 0.490 69 K N 0.167 120.749 120.400 0.303 0.000 2.147 69 K HA -0.132 4.188 4.320 0.000 0.000 0.205 69 K C -0.400 176.243 176.600 0.071 0.000 1.049 69 K CA 1.512 57.872 56.287 0.122 0.000 0.936 69 K CB -0.090 32.465 32.500 0.093 0.000 0.722 69 K HN 0.826 nan 8.250 nan 0.000 0.446 70 N N -2.589 116.200 118.700 0.147 0.000 3.106 70 N HA 0.042 4.782 4.740 0.000 0.000 0.253 70 N C -0.302 175.311 175.510 0.172 0.000 1.506 70 N CA -0.945 52.175 53.050 0.117 0.000 0.876 70 N CB 0.837 39.373 38.487 0.082 0.000 1.452 70 N HN -0.234 nan 8.380 nan 0.000 0.542 71 K N -0.662 119.859 120.400 0.203 0.000 2.026 71 K HA -0.191 4.129 4.320 0.000 0.000 0.208 71 K C 1.647 178.291 176.600 0.073 0.000 1.048 71 K CA 2.428 58.841 56.287 0.209 0.000 0.929 71 K CB -1.064 31.644 32.500 0.346 0.000 0.713 71 K HN 0.639 nan 8.250 nan 0.000 0.439 72 D N 1.335 121.766 120.400 0.051 0.000 2.200 72 D HA -0.235 4.406 4.640 0.000 0.000 0.192 72 D C 1.840 178.088 176.300 -0.088 0.000 1.008 72 D CA 1.789 55.780 54.000 -0.014 0.000 0.872 72 D CB -0.539 40.258 40.800 -0.005 0.000 0.923 72 D HN 0.120 nan 8.370 nan 0.000 0.447 73 L N 0.279 121.448 121.223 -0.091 0.000 2.044 73 L HA 0.244 4.584 4.340 0.000 0.000 0.205 73 L C 3.203 179.767 176.870 -0.511 0.000 1.075 73 L CA 1.841 56.538 54.840 -0.238 0.000 0.747 73 L CB -0.967 41.018 42.059 -0.122 0.000 0.903 73 L HN 0.380 nan 8.230 nan 0.000 0.435 74 A N -1.033 121.536 122.820 -0.418 0.000 1.972 74 A HA -0.205 4.115 4.320 0.000 0.000 0.219 74 A C 1.967 179.449 177.584 -0.169 0.000 1.169 74 A CA 1.802 53.647 52.037 -0.321 0.000 0.635 74 A CB -0.560 18.447 19.000 0.011 0.000 0.810 74 A HN 0.437 nan 8.150 nan 0.000 0.446 75 D N -0.422 119.896 120.400 -0.137 0.000 2.097 75 D HA -0.130 4.510 4.640 0.000 0.000 0.197 75 D C 1.895 178.092 176.300 -0.172 0.000 0.984 75 D CA 1.468 55.403 54.000 -0.109 0.000 0.826 75 D CB -0.272 40.482 40.800 -0.076 0.000 0.973 75 D HN 0.594 nan 8.370 nan 0.000 0.460 76 K N -0.218 120.011 120.400 -0.285 0.000 2.152 76 K HA -0.178 4.142 4.320 0.000 0.000 0.206 76 K C 1.198 177.474 176.600 -0.540 0.000 1.048 76 K CA 1.175 57.190 56.287 -0.454 0.000 0.933 76 K CB -0.034 32.073 32.500 -0.656 0.000 0.721 76 K HN 0.191 nan 8.250 nan 0.000 0.447 77 Y N 0.077 120.282 120.300 -0.158 0.000 2.458 77 Y HA 0.152 4.702 4.550 0.000 0.000 0.256 77 Y C 1.831 177.710 175.900 -0.034 0.000 1.159 77 Y CA -0.001 58.059 58.100 -0.066 0.000 1.261 77 Y CB 0.265 38.703 38.460 -0.037 0.000 1.119 77 Y HN 0.021 nan 8.280 nan 0.000 0.524 78 K N 0.953 121.364 120.400 0.019 0.000 2.001 78 K HA -0.175 4.145 4.320 0.000 0.000 0.214 78 K C 0.771 177.343 176.600 -0.047 0.000 1.050 78 K CA 2.385 58.656 56.287 -0.026 0.000 0.934 78 K CB -0.073 32.395 32.500 -0.052 0.000 0.718 78 K HN 0.140 nan 8.250 nan 0.000 0.443 79 D N 0.038 120.413 120.400 -0.043 0.000 2.369 79 D HA 0.032 4.672 4.640 0.000 0.000 0.211 79 D C -0.201 176.065 176.300 -0.057 0.000 1.077 79 D CA 0.203 54.165 54.000 -0.063 0.000 0.842 79 D CB 0.418 41.193 40.800 -0.042 0.000 0.947 79 D HN 0.208 nan 8.370 nan 0.000 0.509 80 K N 0.395 120.800 120.400 0.008 0.000 2.154 80 K HA 0.191 4.511 4.320 0.000 0.000 0.264 80 K C -0.500 176.133 176.600 0.054 0.000 1.008 80 K CA -0.453 55.885 56.287 0.085 0.000 0.937 80 K CB 0.877 33.473 32.500 0.160 0.000 1.002 80 K HN -0.109 nan 8.250 nan 0.000 0.469 81 Y N 1.895 122.279 120.300 0.139 0.000 2.504 81 Y HA 0.125 4.675 4.550 0.000 0.000 0.351 81 Y C 0.352 176.353 175.900 0.170 0.000 0.988 81 Y CA -0.419 57.760 58.100 0.131 0.000 1.239 81 Y CB 0.508 39.023 38.460 0.092 0.000 1.128 81 Y HN 0.215 nan 8.280 nan 0.000 0.525 82 V N -0.493 119.565 119.914 0.240 0.000 3.166 82 V HA 0.639 4.759 4.120 0.000 0.000 0.317 82 V C -0.727 175.430 176.094 0.105 0.000 1.136 82 V CA -1.097 61.322 62.300 0.198 0.000 1.035 82 V CB 2.280 34.192 31.823 0.149 0.000 1.110 82 V HN 0.355 nan 8.190 nan 0.000 0.450 83 D N 1.147 121.609 120.400 0.103 0.000 2.256 83 D HA 0.626 5.266 4.640 0.000 0.000 0.240 83 D C -0.671 175.610 176.300 -0.032 0.000 1.062 83 D CA 0.045 54.088 54.000 0.072 0.000 0.832 83 D CB 1.814 42.716 40.800 0.171 0.000 1.135 83 D HN 0.544 nan 8.370 nan 0.000 0.484 84 V N 3.418 123.267 119.914 -0.108 0.000 2.459 84 V HA 0.521 4.641 4.120 0.000 0.000 0.295 84 V C -0.668 175.407 176.094 -0.032 0.000 1.029 84 V CA -0.804 61.386 62.300 -0.182 0.000 0.874 84 V CB 1.370 32.924 31.823 -0.448 0.000 0.985 84 V HN 0.378 nan 8.190 nan 0.000 0.438 85 F N 3.144 122.999 119.950 -0.158 0.000 2.607 85 F HA 0.843 5.370 4.527 0.000 0.000 0.322 85 F C 0.063 175.771 175.800 -0.153 0.000 1.176 85 F CA -0.116 57.822 58.000 -0.103 0.000 0.977 85 F CB 1.953 40.940 39.000 -0.021 0.000 1.242 85 F HN 0.717 nan 8.300 nan 0.000 0.465 86 G N 2.696 111.312 108.800 -0.307 0.000 2.547 86 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 86 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 86 G C -2.061 172.650 174.900 -0.315 0.000 1.471 86 G CA -0.377 44.597 45.100 -0.209 0.000 0.798 86 G HN 0.940 nan 8.290 nan 0.000 0.504 87 A N 1.422 124.144 122.820 -0.162 0.000 2.343 87 A HA 0.568 4.888 4.320 0.000 0.000 0.305 87 A C 0.586 178.161 177.584 -0.016 0.000 1.308 87 A CA -0.598 51.378 52.037 -0.102 0.000 0.949 87 A CB -0.361 18.628 19.000 -0.017 0.000 1.148 87 A HN 0.880 nan 8.150 nan 0.000 0.545 88 N N 1.470 120.112 118.700 -0.098 0.000 2.476 88 N HA 0.607 5.347 4.740 0.000 0.000 0.276 88 N C -0.680 174.841 175.510 0.017 0.000 1.204 88 N CA -0.226 52.742 53.050 -0.137 0.000 0.974 88 N CB 0.821 39.032 38.487 -0.461 0.000 1.204 88 N HN 0.575 nan 8.380 nan 0.000 0.543 89 Y N -3.792 116.362 120.300 -0.243 0.000 2.638 89 Y HA 0.551 5.101 4.550 0.000 0.000 0.339 89 Y C -0.588 175.134 175.900 -0.295 0.000 1.084 89 Y CA -1.156 56.884 58.100 -0.099 0.000 1.068 89 Y CB 0.779 39.267 38.460 0.048 0.000 1.294 89 Y HN 0.422 nan 8.280 nan 0.000 0.480 90 Y N -1.088 119.267 120.300 0.091 0.000 2.585 90 Y HA 0.083 4.633 4.550 0.000 0.000 0.272 90 Y C 1.893 177.814 175.900 0.034 0.000 1.119 90 Y CA 0.030 58.115 58.100 -0.024 0.000 1.255 90 Y CB -0.541 37.940 38.460 0.035 0.000 1.284 90 Y HN 0.740 nan 8.280 nan 0.000 0.499 91 Y N 1.994 122.427 120.300 0.221 0.000 1.974 91 Y HA -0.356 4.194 4.550 0.000 0.000 0.255 91 Y C 2.198 178.097 175.900 -0.002 0.000 1.125 91 Y CA 2.353 60.530 58.100 0.127 0.000 1.085 91 Y CB -0.702 37.855 38.460 0.163 0.000 0.957 91 Y HN 0.169 nan 8.280 nan 0.000 0.484 92 Q N 0.011 119.803 119.800 -0.013 0.000 2.307 92 Q HA 0.055 4.395 4.340 0.000 0.000 0.216 92 Q C -0.463 175.383 176.000 -0.255 0.000 0.931 92 Q CA -0.206 55.493 55.803 -0.173 0.000 0.953 92 Q CB -0.759 28.053 28.738 0.124 0.000 1.006 92 Q HN 0.394 nan 8.270 nan 0.000 0.472 93 c N 1.852 120.150 118.600 -0.503 0.000 2.227 93 c HA 0.398 4.968 4.570 0.000 0.000 0.333 93 c C -1.168 172.567 174.090 -0.592 0.000 1.145 93 c CA -0.515 55.521 56.329 -0.488 0.000 1.643 93 c CB -1.391 40.831 42.510 -0.481 0.000 2.185 93 c HN 0.437 nan 8.230 nan 0.000 0.497 94 Y N 6.165 126.487 120.300 0.036 0.000 2.442 94 Y HA 0.796 5.346 4.550 0.000 0.000 0.344 94 Y C -0.024 175.832 175.900 -0.074 0.000 0.976 94 Y CA -0.952 57.097 58.100 -0.085 0.000 1.040 94 Y CB 1.081 39.520 38.460 -0.036 0.000 1.228 94 Y HN 0.720 nan 8.280 nan 0.000 0.451 95 F N -1.018 118.683 119.950 -0.414 0.000 2.829 95 F HA 0.683 5.210 4.527 0.000 0.000 0.319 95 F C -1.482 173.936 175.800 -0.637 0.000 1.153 95 F CA -1.285 56.129 58.000 -0.978 0.000 0.912 95 F CB 0.945 39.609 39.000 -0.559 0.000 1.292 95 F HN 0.359 nan 8.300 nan 0.000 0.447 96 S N 0.013 115.429 115.700 -0.473 0.000 2.575 96 S HA 0.950 5.420 4.470 0.000 0.000 0.278 96 S C -1.053 173.536 174.600 -0.018 0.000 1.139 96 S CA -0.116 57.942 58.200 -0.236 0.000 0.954 96 S CB 1.461 64.527 63.200 -0.223 0.000 1.054 96 S HN 1.445 nan 8.310 nan 0.000 0.483 111 K N 0.820 121.224 120.400 0.006 0.000 2.164 111 K HA 0.565 4.885 4.320 0.000 0.000 0.258 111 K C -0.544 176.051 176.600 -0.008 0.000 0.951 111 K CA -0.642 55.617 56.287 -0.047 0.000 0.844 111 K CB 2.291 34.473 32.500 -0.530 0.000 1.099 111 K HN 0.391 nan 8.250 nan 0.000 0.435 112 T N 0.709 115.229 114.554 -0.056 0.000 2.896 112 T HA 0.519 4.869 4.350 0.000 0.000 0.297 112 T C -1.353 173.070 174.700 -0.461 0.000 1.108 112 T CA -0.450 61.340 62.100 -0.516 0.000 1.004 112 T CB 0.853 69.141 68.868 -0.967 0.000 1.159 112 T HN 0.714 nan 8.240 nan 0.000 0.499 113 c N 3.729 121.862 118.600 -0.778 0.000 2.802 113 c HA 0.947 5.517 4.570 0.000 0.000 0.307 113 c C -0.399 173.274 174.090 -0.694 0.000 1.222 113 c CA -0.789 55.065 56.329 -0.791 0.000 1.580 113 c CB 0.910 42.856 42.510 -0.940 0.000 2.119 113 c HN 1.068 nan 8.230 nan 0.000 0.479 114 M N 0.672 119.986 119.600 -0.477 0.000 2.773 114 M HA 0.677 5.157 4.480 0.000 0.000 0.270 114 M C -2.301 173.776 176.300 -0.372 0.000 1.238 114 M CA -0.656 54.508 55.300 -0.227 0.000 0.832 114 M CB 1.666 34.121 32.600 -0.240 0.000 1.672 114 M HN 0.551 nan 8.290 nan 0.000 0.480 115 Y N 0.382 120.647 120.300 -0.057 0.000 2.409 115 Y HA 0.712 5.262 4.550 0.000 0.000 0.343 115 Y C 1.050 176.830 175.900 -0.200 0.000 0.973 115 Y CA 0.570 58.593 58.100 -0.128 0.000 1.064 115 Y CB 1.868 40.317 38.460 -0.018 0.000 1.207 115 Y HN 1.133 nan 8.280 nan 0.000 0.452 116 G N 1.713 110.340 108.800 -0.289 0.000 2.627 116 G HA2 -0.075 3.885 3.960 0.000 0.000 0.312 116 G HA3 -0.075 3.885 3.960 0.000 0.000 0.312 116 G C 1.064 175.834 174.900 -0.217 0.000 1.299 116 G CA 0.555 45.485 45.100 -0.283 0.000 0.989 116 G HN 1.993 nan 8.290 nan 0.000 0.547 117 G N -2.763 105.977 108.800 -0.101 0.000 2.203 117 G HA2 0.089 4.049 3.960 0.000 0.000 0.263 117 G HA3 0.089 4.049 3.960 0.000 0.000 0.263 117 G C 0.284 175.122 174.900 -0.103 0.000 1.012 117 G CA 1.109 46.160 45.100 -0.082 0.000 0.749 117 G HN 1.784 nan 8.290 nan 0.000 0.512 118 V N 0.255 120.083 119.914 -0.143 0.000 2.398 118 V HA 0.770 4.890 4.120 0.000 0.000 0.286 118 V C 0.387 176.311 176.094 -0.285 0.000 1.026 118 V CA 0.037 62.193 62.300 -0.239 0.000 0.868 118 V CB 1.878 33.541 31.823 -0.268 0.000 0.982 118 V HN 0.306 nan 8.190 nan 0.000 0.443 119 T N 3.679 118.155 114.554 -0.129 0.000 2.886 119 T HA 0.281 4.631 4.350 0.000 0.000 0.292 119 T C -0.515 174.258 174.700 0.121 0.000 1.012 119 T CA -0.440 61.668 62.100 0.014 0.000 0.982 119 T CB 1.637 70.527 68.868 0.037 0.000 1.018 119 T HN 0.746 nan 8.240 nan 0.000 0.451 120 E N 1.878 122.219 120.200 0.235 0.000 2.415 120 E HA -0.007 4.343 4.350 0.000 0.000 0.263 120 E C 0.526 177.245 176.600 0.198 0.000 0.995 120 E CA 0.315 56.867 56.400 0.253 0.000 0.915 120 E CB 0.701 30.540 29.700 0.232 0.000 0.951 120 E HN 0.687 nan 8.360 nan 0.000 0.449 121 H N 4.215 123.365 119.070 0.133 0.000 2.256 121 H HA -0.120 4.436 4.556 0.000 0.000 0.299 121 H C 0.517 175.887 175.328 0.069 0.000 1.071 121 H CA 1.884 57.991 56.048 0.098 0.000 1.280 121 H CB -0.098 29.736 29.762 0.121 0.000 1.370 121 H HN 0.468 nan 8.280 nan 0.000 0.490 122 N N -0.098 118.650 118.700 0.079 0.000 2.356 122 N HA 0.026 4.766 4.740 0.000 0.000 0.252 122 N C 0.793 176.282 175.510 -0.035 0.000 1.241 122 N CA 1.362 54.406 53.050 -0.010 0.000 0.861 122 N CB 0.149 38.673 38.487 0.061 0.000 1.075 122 N HN 0.727 nan 8.380 nan 0.000 0.461 123 G N 2.482 111.242 108.800 -0.066 0.000 2.187 123 G HA2 -0.352 3.608 3.960 0.000 0.000 0.261 123 G HA3 -0.352 3.608 3.960 0.000 0.000 0.261 123 G C 0.698 175.568 174.900 -0.050 0.000 1.000 123 G CA 0.788 45.860 45.100 -0.046 0.000 0.718 123 G HN 0.775 nan 8.290 nan 0.000 0.519 124 N N -1.114 117.534 118.700 -0.087 0.000 2.166 124 N HA 0.126 4.866 4.740 0.000 0.000 0.213 124 N C 0.679 176.128 175.510 -0.103 0.000 1.222 124 N CA 0.062 53.072 53.050 -0.067 0.000 0.900 124 N CB 0.280 38.748 38.487 -0.032 0.000 1.055 124 N HN 0.306 nan 8.380 nan 0.000 0.515 125 Q N 0.673 120.374 119.800 -0.165 0.000 2.293 125 Q HA 0.322 4.662 4.340 0.000 0.000 0.251 125 Q C -0.467 175.461 176.000 -0.121 0.000 0.930 125 Q CA -0.026 55.677 55.803 -0.167 0.000 0.893 125 Q CB 1.720 30.319 28.738 -0.232 0.000 1.215 125 Q HN 0.273 nan 8.270 nan 0.000 0.425 126 L N 0.319 121.465 121.223 -0.127 0.000 2.330 126 L HA 0.346 4.686 4.340 0.000 0.000 0.271 126 L C 1.489 178.283 176.870 -0.126 0.000 1.013 126 L CA -0.216 54.558 54.840 -0.110 0.000 0.816 126 L CB 1.196 43.193 42.059 -0.104 0.000 1.287 126 L HN 0.821 nan 8.230 nan 0.000 0.435 127 D N 1.934 122.282 120.400 -0.087 0.000 2.144 127 D HA -0.052 4.588 4.640 0.000 0.000 0.199 127 D C 0.733 176.978 176.300 -0.090 0.000 0.984 127 D CA 1.455 55.411 54.000 -0.073 0.000 0.834 127 D CB 0.109 40.885 40.800 -0.040 0.000 0.955 127 D HN 0.555 nan 8.370 nan 0.000 0.465 128 K N -2.228 118.113 120.400 -0.097 0.000 2.439 128 K HA 0.526 4.846 4.320 0.000 0.000 0.260 128 K C -1.462 175.058 176.600 -0.132 0.000 1.032 128 K CA -0.851 55.387 56.287 -0.081 0.000 0.882 128 K CB 1.947 34.455 32.500 0.014 0.000 1.420 128 K HN 0.194 nan 8.250 nan 0.000 0.455 129 Y N 1.327 121.639 120.300 0.021 0.000 2.442 129 Y HA 0.107 4.657 4.550 0.000 0.000 0.330 129 Y C 0.651 176.558 175.900 0.011 0.000 1.129 129 Y CA 0.252 58.364 58.100 0.020 0.000 1.365 129 Y CB 0.616 39.094 38.460 0.030 0.000 1.233 129 Y HN 0.246 nan 8.280 nan 0.000 0.529 130 R N 2.180 122.769 120.500 0.147 0.000 2.346 130 R HA 0.430 4.770 4.340 0.000 0.000 0.311 130 R C -0.518 175.836 176.300 0.090 0.000 0.983 130 R CA -0.459 55.691 56.100 0.083 0.000 0.880 130 R CB 0.914 31.237 30.300 0.039 0.000 1.100 130 R HN 0.702 nan 8.270 nan 0.000 0.453 131 S N 4.695 120.426 115.700 0.052 0.000 2.508 131 S HA 0.443 4.913 4.470 0.000 0.000 0.284 131 S C -0.245 174.347 174.600 -0.014 0.000 1.192 131 S CA -0.672 57.539 58.200 0.018 0.000 1.070 131 S CB 0.659 63.860 63.200 0.002 0.000 1.004 131 S HN 0.555 nan 8.310 nan 0.000 0.493 132 I N 3.294 123.840 120.570 -0.040 0.000 2.406 132 I HA 0.259 4.429 4.170 0.000 0.000 0.290 132 I C 0.596 176.621 176.117 -0.153 0.000 0.999 132 I CA -0.417 60.842 61.300 -0.068 0.000 1.124 132 I CB 2.105 40.083 38.000 -0.037 0.000 1.289 132 I HN 0.630 nan 8.210 nan 0.000 0.441 133 T N 6.043 120.500 114.554 -0.162 0.000 2.901 133 T HA 0.425 4.775 4.350 0.000 0.000 0.301 133 T C -0.528 173.962 174.700 -0.350 0.000 1.012 133 T CA -0.215 61.739 62.100 -0.242 0.000 1.135 133 T CB 0.297 69.061 68.868 -0.173 0.000 0.936 133 T HN 0.283 nan 8.240 nan 0.000 0.539 134 V N 7.219 126.795 119.914 -0.562 0.000 2.443 134 V HA 0.486 4.606 4.120 0.000 0.000 0.293 134 V C 0.051 175.775 176.094 -0.617 0.000 1.021 134 V CA -0.898 60.977 62.300 -0.709 0.000 0.848 134 V CB 1.570 32.597 31.823 -1.327 0.000 0.998 134 V HN 0.822 nan 8.190 nan 0.000 0.424 135 R N 3.401 123.613 120.500 -0.480 0.000 2.229 135 R HA 0.612 4.952 4.340 0.000 0.000 0.332 135 R C -1.022 174.830 176.300 -0.747 0.000 0.989 135 R CA -0.566 55.186 56.100 -0.579 0.000 0.842 135 R CB 1.949 31.937 30.300 -0.520 0.000 1.119 135 R HN 0.528 nan 8.270 nan 0.000 0.456 136 V N 5.069 124.586 119.914 -0.661 0.000 2.406 136 V HA 0.291 4.411 4.120 0.000 0.000 0.272 136 V C -0.440 175.215 176.094 -0.733 0.000 1.043 136 V CA -0.323 61.659 62.300 -0.529 0.000 0.915 136 V CB 0.511 32.213 31.823 -0.203 0.000 0.988 136 V HN 0.533 nan 8.190 nan 0.000 0.466 137 F N 2.736 122.443 119.950 -0.405 0.000 2.325 137 F HA 0.485 5.012 4.527 0.000 0.000 0.369 137 F C 0.437 176.113 175.800 -0.207 0.000 1.095 137 F CA -0.783 57.023 58.000 -0.324 0.000 1.082 137 F CB 1.128 39.838 39.000 -0.485 0.000 1.289 137 F HN 0.432 nan 8.300 nan 0.000 0.462 138 E N 2.651 122.858 120.200 0.012 0.000 2.052 138 E HA 0.178 4.529 4.350 0.000 0.000 0.283 138 E C -0.394 176.268 176.600 0.104 0.000 1.071 138 E CA -0.106 56.327 56.400 0.054 0.000 0.851 138 E CB 0.179 29.934 29.700 0.091 0.000 1.066 138 E HN 0.363 nan 8.360 nan 0.000 0.396 139 D N 3.251 123.721 120.400 0.117 0.000 2.723 139 D HA -0.209 4.431 4.640 0.000 0.000 0.236 139 D C 0.953 177.315 176.300 0.103 0.000 1.138 139 D CA 1.570 55.635 54.000 0.107 0.000 0.676 139 D CB -1.053 39.804 40.800 0.095 0.000 1.069 139 D HN 0.891 nan 8.370 nan 0.000 0.430 140 G N -0.580 108.302 108.800 0.137 0.000 2.234 140 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 140 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 140 G C 0.318 175.336 174.900 0.196 0.000 0.987 140 G CA 0.678 45.861 45.100 0.139 0.000 0.625 140 G HN 0.463 nan 8.290 nan 0.000 0.532 141 K N 0.950 121.445 120.400 0.158 0.000 2.264 141 K HA 0.308 4.628 4.320 0.000 0.000 0.277 141 K C -0.271 176.371 176.600 0.070 0.000 1.067 141 K CA -0.714 55.645 56.287 0.120 0.000 0.900 141 K CB 0.893 33.430 32.500 0.062 0.000 1.124 141 K HN 0.133 nan 8.250 nan 0.000 0.469 142 N N 4.645 123.368 118.700 0.039 0.000 2.498 142 N HA -0.001 4.739 4.740 0.000 0.000 0.277 142 N C 0.199 175.602 175.510 -0.179 0.000 1.208 142 N CA 0.109 52.988 53.050 -0.284 0.000 1.029 142 N CB 0.105 38.356 38.487 -0.392 0.000 1.403 142 N HN 0.568 nan 8.380 nan 0.000 0.500 143 L N 1.360 122.493 121.223 -0.150 0.000 2.513 143 L HA 0.268 4.608 4.340 0.000 0.000 0.222 143 L C 0.176 176.994 176.870 -0.087 0.000 1.096 143 L CA 0.021 54.809 54.840 -0.087 0.000 0.857 143 L CB 0.052 42.085 42.059 -0.044 0.000 1.026 143 L HN 0.387 nan 8.230 nan 0.000 0.469 144 L N -1.357 119.791 121.223 -0.125 0.000 2.445 144 L HA 0.631 4.971 4.340 0.000 0.000 0.262 144 L C -1.134 175.683 176.870 -0.088 0.000 0.974 144 L CA 0.008 54.815 54.840 -0.056 0.000 0.822 144 L CB 2.430 44.494 42.059 0.008 0.000 1.339 144 L HN -0.242 nan 8.230 nan 0.000 0.409 145 S N 3.487 119.180 115.700 -0.012 0.000 2.572 145 S HA 0.851 5.321 4.470 0.000 0.000 0.274 145 S C -1.298 173.323 174.600 0.036 0.000 1.150 145 S CA -0.411 57.734 58.200 -0.092 0.000 0.944 145 S CB 1.185 64.279 63.200 -0.176 0.000 1.071 145 S HN 0.645 nan 8.310 nan 0.000 0.479 146 F N -0.358 119.445 119.950 -0.245 0.000 2.726 146 F HA 0.740 5.267 4.527 0.000 0.000 0.324 146 F C -1.099 174.528 175.800 -0.288 0.000 1.140 146 F CA -1.150 56.663 58.000 -0.313 0.000 0.964 146 F CB 0.697 39.336 39.000 -0.602 0.000 1.399 146 F HN 0.277 nan 8.300 nan 0.000 0.491 147 D N 0.897 121.205 120.400 -0.153 0.000 2.252 147 D HA 0.555 5.195 4.640 0.000 0.000 0.245 147 D C -1.207 175.032 176.300 -0.101 0.000 1.009 147 D CA -0.340 53.552 54.000 -0.181 0.000 0.870 147 D CB 2.993 43.737 40.800 -0.094 0.000 1.251 147 D HN 0.360 nan 8.370 nan 0.000 0.460 148 V N 2.626 122.475 119.914 -0.108 0.000 2.495 148 V HA 0.190 4.310 4.120 0.000 0.000 0.298 148 V C -0.354 175.746 176.094 0.009 0.000 1.031 148 V CA -0.698 61.594 62.300 -0.013 0.000 0.871 148 V CB 1.813 33.634 31.823 -0.003 0.000 0.988 148 V HN 0.422 nan 8.190 nan 0.000 0.432 149 Q N 2.591 122.413 119.800 0.037 0.000 2.306 149 Q HA 0.729 5.069 4.340 0.000 0.000 0.265 149 Q C -0.504 175.597 176.000 0.168 0.000 1.022 149 Q CA -0.643 55.212 55.803 0.088 0.000 0.853 149 Q CB 2.364 31.136 28.738 0.057 0.000 1.327 149 Q HN 0.618 nan 8.270 nan 0.000 0.449 150 T N 0.137 114.839 114.554 0.247 0.000 2.923 150 T HA 0.314 4.664 4.350 0.000 0.000 0.311 150 T C -0.631 174.162 174.700 0.156 0.000 1.183 150 T CA -0.486 61.746 62.100 0.220 0.000 1.020 150 T CB 1.156 70.060 68.868 0.060 0.000 1.165 150 T HN 0.590 nan 8.240 nan 0.000 0.482 151 N N 2.060 120.762 118.700 0.003 0.000 2.279 151 N HA 0.307 5.047 4.740 0.000 0.000 0.226 151 N C -0.629 174.811 175.510 -0.116 0.000 1.126 151 N CA 0.005 52.906 53.050 -0.247 0.000 0.846 151 N CB 0.148 38.345 38.487 -0.484 0.000 1.050 151 N HN 0.456 nan 8.380 nan 0.000 0.502 152 K N -0.049 120.323 120.400 -0.046 0.000 2.259 152 K HA 0.334 4.654 4.320 0.000 0.000 0.249 152 K C 0.588 177.176 176.600 -0.021 0.000 0.942 152 K CA -0.887 55.380 56.287 -0.035 0.000 0.816 152 K CB 1.820 34.312 32.500 -0.014 0.000 1.155 152 K HN -0.210 nan 8.250 nan 0.000 0.428 153 K N 1.193 121.580 120.400 -0.022 0.000 1.973 153 K HA -0.007 4.314 4.320 0.000 0.000 0.210 153 K C 0.221 176.826 176.600 0.008 0.000 1.045 153 K CA 1.470 57.752 56.287 -0.008 0.000 0.937 153 K CB 0.065 32.558 32.500 -0.011 0.000 0.721 153 K HN 0.341 nan 8.250 nan 0.000 0.438 154 K N 1.360 121.768 120.400 0.014 0.000 2.213 154 K HA 0.314 4.634 4.320 0.000 0.000 0.270 154 K C -0.533 176.079 176.600 0.021 0.000 1.002 154 K CA -0.515 55.787 56.287 0.026 0.000 0.868 154 K CB 1.953 34.476 32.500 0.038 0.000 1.093 154 K HN -0.096 nan 8.250 nan 0.000 0.454 155 V N 1.793 121.718 119.914 0.019 0.000 2.962 155 V HA 0.469 4.589 4.120 0.000 0.000 0.313 155 V C -0.457 175.638 176.094 0.002 0.000 1.099 155 V CA -0.638 61.662 62.300 -0.001 0.000 0.971 155 V CB 2.233 34.049 31.823 -0.013 0.000 1.028 155 V HN 0.949 nan 8.190 nan 0.000 0.430 156 T N 3.308 117.852 114.554 -0.018 0.000 2.907 156 T HA 0.509 4.859 4.350 0.000 0.000 0.298 156 T C 1.245 175.934 174.700 -0.018 0.000 1.017 156 T CA 0.195 62.287 62.100 -0.013 0.000 1.118 156 T CB 1.476 70.330 68.868 -0.023 0.000 0.948 156 T HN 1.342 nan 8.240 nan 0.000 0.531 157 A N 1.571 124.376 122.820 -0.025 0.000 1.978 157 A HA -0.150 4.170 4.320 0.000 0.000 0.220 157 A C 2.393 180.022 177.584 0.074 0.000 1.170 157 A CA 1.885 53.838 52.037 -0.141 0.000 0.636 157 A CB -1.031 17.852 19.000 -0.196 0.000 0.810 157 A HN 1.022 nan 8.150 nan 0.000 0.448 158 Q N -0.179 119.608 119.800 -0.021 0.000 2.061 158 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 158 Q C 2.063 178.059 176.000 -0.006 0.000 0.984 158 Q CA 2.111 57.703 55.803 -0.352 0.000 0.846 158 Q CB -0.258 28.043 28.738 -0.729 0.000 0.902 158 Q HN 0.800 nan 8.270 nan 0.000 0.421 159 E N 0.026 120.232 120.200 0.010 0.000 2.051 159 E HA -0.197 4.153 4.350 0.000 0.000 0.192 159 E C 2.111 178.757 176.600 0.077 0.000 0.991 159 E CA 1.299 57.644 56.400 -0.092 0.000 0.799 159 E CB -0.155 29.238 29.700 -0.512 0.000 0.748 159 E HN 0.497 nan 8.360 nan 0.000 0.449 160 L N 0.830 122.133 121.223 0.135 0.000 2.093 160 L HA -0.158 4.182 4.340 0.000 0.000 0.208 160 L C 2.476 179.601 176.870 0.424 0.000 1.085 160 L CA 1.147 56.146 54.840 0.264 0.000 0.755 160 L CB -0.497 41.767 42.059 0.341 0.000 0.904 160 L HN 0.238 nan 8.230 nan 0.000 0.435 161 D N -0.378 120.362 120.400 0.567 0.000 2.117 161 D HA -0.245 4.395 4.640 0.000 0.000 0.198 161 D C 2.031 178.681 176.300 0.584 0.000 0.982 161 D CA 1.186 55.593 54.000 0.677 0.000 0.828 161 D CB -0.026 41.308 40.800 0.890 0.000 0.967 161 D HN 0.310 nan 8.370 nan 0.000 0.464 162 Y N 1.090 121.697 120.300 0.510 0.000 2.089 162 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 162 Y C 2.261 178.453 175.900 0.487 0.000 1.139 162 Y CA 1.638 60.092 58.100 0.589 0.000 1.123 162 Y CB -0.603 38.142 38.460 0.475 0.000 0.980 162 Y HN -0.049 nan 8.280 nan 0.000 0.493 163 L N -0.465 120.974 121.223 0.361 0.000 2.013 163 L HA -0.304 4.036 4.340 0.000 0.000 0.212 163 L C 2.378 179.393 176.870 0.242 0.000 1.073 163 L CA 2.054 57.043 54.840 0.248 0.000 0.753 163 L CB -1.077 41.139 42.059 0.262 0.000 0.890 163 L HN 0.292 nan 8.230 nan 0.000 0.432 164 T N -0.762 113.956 114.554 0.275 0.000 2.643 164 T HA -0.170 4.180 4.350 0.000 0.000 0.264 164 T C 2.000 176.852 174.700 0.253 0.000 1.045 164 T CA 1.219 63.518 62.100 0.331 0.000 1.155 164 T CB -0.210 68.770 68.868 0.187 0.000 0.863 164 T HN 0.286 nan 8.240 nan 0.000 0.420 165 R N 0.089 120.674 120.500 0.142 0.000 2.120 165 R HA -0.074 4.266 4.340 0.000 0.000 0.234 165 R C 2.435 178.763 176.300 0.046 0.000 1.123 165 R CA 1.131 57.233 56.100 0.004 0.000 0.975 165 R CB -0.531 29.644 30.300 -0.208 0.000 0.866 165 R HN 0.625 nan 8.270 nan 0.000 0.446 166 H N -0.370 118.662 119.070 -0.063 0.000 2.353 166 H HA -0.193 4.363 4.556 0.000 0.000 0.300 166 H C 1.813 177.094 175.328 -0.077 0.000 1.090 166 H CA 1.561 57.531 56.048 -0.131 0.000 1.327 166 H CB 0.020 29.513 29.762 -0.449 0.000 1.383 166 H HN 0.201 nan 8.280 nan 0.000 0.508 167 Y N 1.253 121.383 120.300 -0.283 0.000 2.242 167 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 167 Y C 2.424 178.052 175.900 -0.453 0.000 1.137 167 Y CA 1.226 59.044 58.100 -0.470 0.000 1.181 167 Y CB -0.238 37.835 38.460 -0.645 0.000 0.989 167 Y HN 0.145 nan 8.280 nan 0.000 0.527 168 L N -1.459 119.637 121.223 -0.213 0.000 2.217 168 L HA -0.159 4.181 4.340 0.000 0.000 0.211 168 L C 2.169 178.897 176.870 -0.236 0.000 1.107 168 L CA 0.489 55.188 54.840 -0.234 0.000 0.783 168 L CB -0.523 41.434 42.059 -0.170 0.000 0.919 168 L HN 0.114 nan 8.230 nan 0.000 0.442 169 V N 0.858 120.660 119.914 -0.187 0.000 2.323 169 V HA -0.236 3.884 4.120 0.000 0.000 0.244 169 V C 2.262 178.276 176.094 -0.134 0.000 1.041 169 V CA 1.994 64.234 62.300 -0.099 0.000 1.025 169 V CB -0.431 31.442 31.823 0.082 0.000 0.656 169 V HN 0.585 nan 8.190 nan 0.000 0.451 170 K N -0.560 119.692 120.400 -0.246 0.000 2.444 170 K HA 0.081 4.401 4.320 0.000 0.000 0.193 170 K C 1.115 177.506 176.600 -0.349 0.000 1.024 170 K CA 0.746 56.872 56.287 -0.268 0.000 1.077 170 K CB 0.017 32.334 32.500 -0.305 0.000 0.833 170 K HN 0.404 nan 8.250 nan 0.000 0.517 171 N N 0.363 118.824 118.700 -0.400 0.000 2.559 171 N HA 0.064 4.804 4.740 0.000 0.000 0.247 171 N C 0.673 176.055 175.510 -0.214 0.000 1.063 171 N CA 0.076 52.898 53.050 -0.379 0.000 0.876 171 N CB 0.518 38.636 38.487 -0.616 0.000 1.608 171 N HN 0.004 nan 8.380 nan 0.000 0.467 172 K N 1.679 121.974 120.400 -0.176 0.000 2.410 172 K HA 0.153 4.473 4.320 0.000 0.000 0.200 172 K C -0.191 176.431 176.600 0.036 0.000 1.023 172 K CA -0.100 56.165 56.287 -0.037 0.000 1.149 172 K CB 0.372 32.862 32.500 -0.017 0.000 0.859 172 K HN -0.031 nan 8.250 nan 0.000 0.514 173 K N 0.674 121.049 120.400 -0.041 0.000 3.071 173 K HA -0.194 4.126 4.320 0.000 0.000 0.262 173 K C 0.937 177.550 176.600 0.021 0.000 0.977 173 K CA 0.110 56.387 56.287 -0.016 0.000 0.721 173 K CB -1.653 30.833 32.500 -0.023 0.000 1.293 173 K HN 0.096 nan 8.250 nan 0.000 0.475 174 L N -0.445 120.745 121.223 -0.055 0.000 1.991 174 L HA -0.194 4.146 4.340 0.000 0.000 0.221 174 L C 0.444 177.136 176.870 -0.296 0.000 1.079 174 L CA 2.000 56.701 54.840 -0.233 0.000 0.778 174 L CB -0.130 41.555 42.059 -0.623 0.000 0.893 174 L HN 0.346 nan 8.230 nan 0.000 0.437 175 Y N -0.652 119.695 120.300 0.079 0.000 2.409 175 Y HA 0.584 5.134 4.550 0.000 0.000 0.343 175 Y C 0.332 176.273 175.900 0.068 0.000 0.973 175 Y CA -1.385 56.750 58.100 0.059 0.000 1.064 175 Y CB 1.189 39.670 38.460 0.036 0.000 1.207 175 Y HN 0.146 nan 8.280 nan 0.000 0.452 176 E N 1.025 121.361 120.200 0.227 0.000 2.396 176 E HA 0.258 4.608 4.350 0.000 0.000 0.251 176 E C 0.039 176.760 176.600 0.202 0.000 0.949 176 E CA -0.817 55.693 56.400 0.183 0.000 0.834 176 E CB 1.374 31.152 29.700 0.131 0.000 1.309 176 E HN 0.542 nan 8.360 nan 0.000 0.405 177 F N 1.277 121.267 119.950 0.067 0.000 2.102 177 F HA -0.157 4.370 4.527 0.000 0.000 0.298 177 F C 1.302 177.132 175.800 0.050 0.000 1.105 177 F CA 2.005 60.038 58.000 0.055 0.000 1.239 177 F CB 0.031 39.053 39.000 0.037 0.000 0.991 177 F HN 0.380 nan 8.300 nan 0.000 0.474 178 N N -0.309 118.440 118.700 0.080 0.000 2.324 178 N HA 0.020 4.760 4.740 0.000 0.000 0.192 178 N C -0.164 175.343 175.510 -0.004 0.000 1.046 178 N CA 0.755 53.785 53.050 -0.035 0.000 0.898 178 N CB -0.192 38.340 38.487 0.075 0.000 1.079 178 N HN 0.275 nan 8.380 nan 0.000 0.456 179 N N -0.544 118.191 118.700 0.059 0.000 2.966 179 N HA 0.269 5.009 4.740 0.000 0.000 0.314 179 N C -1.302 174.275 175.510 0.112 0.000 1.397 179 N CA -0.543 52.561 53.050 0.091 0.000 0.776 179 N CB 1.566 40.092 38.487 0.065 0.000 1.576 179 N HN 0.034 nan 8.380 nan 0.000 0.592 180 S N -0.511 115.265 115.700 0.127 0.000 2.593 180 S HA 0.452 4.922 4.470 0.000 0.000 0.297 180 S C -2.049 172.559 174.600 0.013 0.000 1.112 180 S CA -1.690 56.585 58.200 0.125 0.000 1.043 180 S CB 1.180 64.517 63.200 0.228 0.000 1.054 180 S HN 0.487 nan 8.310 nan 0.000 0.516 181 P HA 0.164 nan 4.420 nan 0.000 0.253 181 P C -0.948 176.041 177.300 -0.519 0.000 1.260 181 P CA 0.234 63.130 63.100 -0.339 0.000 0.800 181 P CB -0.235 31.181 31.700 -0.474 0.000 1.162 182 Y N -0.688 119.621 120.300 0.014 0.000 2.468 182 Y HA 0.319 4.869 4.550 0.000 0.000 0.342 182 Y C 1.718 177.648 175.900 0.051 0.000 1.021 182 Y CA -0.836 57.276 58.100 0.021 0.000 1.079 182 Y CB 1.511 39.970 38.460 -0.002 0.000 1.226 182 Y HN -0.290 nan 8.280 nan 0.000 0.460 183 E N 1.094 121.420 120.200 0.209 0.000 2.024 183 E HA -0.006 4.344 4.350 0.000 0.000 0.190 183 E C 0.429 177.133 176.600 0.174 0.000 0.974 183 E CA 1.430 57.924 56.400 0.157 0.000 0.810 183 E CB 0.078 29.851 29.700 0.120 0.000 0.775 183 E HN 0.718 nan 8.360 nan 0.000 0.453 184 T N -3.033 111.624 114.554 0.172 0.000 2.910 184 T HA 0.804 5.154 4.350 0.000 0.000 0.287 184 T C -0.009 174.784 174.700 0.155 0.000 1.050 184 T CA -0.502 61.696 62.100 0.165 0.000 1.011 184 T CB 1.862 70.811 68.868 0.136 0.000 1.195 184 T HN 0.302 nan 8.240 nan 0.000 0.540 185 G N 0.514 109.420 108.800 0.177 0.000 2.503 185 G HA2 0.526 4.486 3.960 0.000 0.000 0.305 185 G HA3 0.526 4.486 3.960 0.000 0.000 0.305 185 G C -1.812 173.246 174.900 0.264 0.000 1.575 185 G CA -0.769 44.411 45.100 0.133 0.000 0.890 185 G HN 1.346 nan 8.290 nan 0.000 0.612 186 Y N 0.134 120.482 120.300 0.080 0.000 2.571 186 Y HA 0.832 5.382 4.550 0.000 0.000 0.341 186 Y C -1.209 174.774 175.900 0.139 0.000 1.076 186 Y CA -1.961 56.232 58.100 0.156 0.000 1.029 186 Y CB 1.816 40.334 38.460 0.096 0.000 1.308 186 Y HN 0.680 nan 8.280 nan 0.000 0.461 187 I N 3.573 124.297 120.570 0.256 0.000 2.362 187 I HA 0.471 4.641 4.170 0.000 0.000 0.289 187 I C -1.175 174.902 176.117 -0.066 0.000 0.994 187 I CA -0.822 60.454 61.300 -0.039 0.000 1.158 187 I CB 1.054 39.015 38.000 -0.065 0.000 1.315 187 I HN 0.835 nan 8.210 nan 0.000 0.451 188 K N 7.118 127.404 120.400 -0.191 0.000 2.206 188 K HA 0.460 4.780 4.320 0.000 0.000 0.264 188 K C -1.738 174.573 176.600 -0.482 0.000 0.967 188 K CA -0.529 55.685 56.287 -0.122 0.000 0.844 188 K CB 1.037 33.617 32.500 0.133 0.000 1.099 188 K HN 0.449 nan 8.250 nan 0.000 0.441 189 F N 5.336 125.026 119.950 -0.433 0.000 2.361 189 F HA 0.386 4.913 4.527 0.000 0.000 0.364 189 F C -0.266 175.308 175.800 -0.378 0.000 1.117 189 F CA -0.832 56.866 58.000 -0.503 0.000 1.071 189 F CB 0.753 39.193 39.000 -0.932 0.000 1.188 189 F HN 0.263 nan 8.300 nan 0.000 0.464 190 I N 2.494 123.038 120.570 -0.044 0.000 2.354 190 I HA 0.327 4.498 4.170 0.000 0.000 0.292 190 I C -0.401 175.740 176.117 0.040 0.000 0.989 190 I CA -0.488 60.816 61.300 0.007 0.000 1.188 190 I CB 1.734 39.740 38.000 0.011 0.000 1.342 190 I HN 0.545 nan 8.210 nan 0.000 0.457 191 E N 5.660 125.902 120.200 0.070 0.000 2.402 191 E HA 0.544 4.894 4.350 0.000 0.000 0.244 191 E C 0.393 177.034 176.600 0.068 0.000 0.945 191 E CA 0.513 56.960 56.400 0.078 0.000 0.774 191 E CB 0.401 30.171 29.700 0.117 0.000 1.296 191 E HN 0.812 nan 8.360 nan 0.000 0.414 192 N N 1.582 120.311 118.700 0.047 0.000 1.217 192 N HA -0.384 4.356 4.740 0.000 0.000 0.134 192 N C 1.123 176.659 175.510 0.042 0.000 0.831 192 N CA 1.494 54.568 53.050 0.040 0.000 0.924 192 N CB -1.579 36.932 38.487 0.040 0.000 1.146 192 N HN 0.709 nan 8.380 nan 0.000 0.558 193 E N 0.531 120.757 120.200 0.043 0.000 2.489 193 E HA 0.244 4.594 4.350 0.000 0.000 0.193 193 E C 0.368 177.002 176.600 0.057 0.000 1.057 193 E CA 0.726 57.151 56.400 0.042 0.000 0.866 193 E CB -0.225 29.495 29.700 0.034 0.000 0.916 193 E HN 0.740 nan 8.360 nan 0.000 0.500 194 N N 0.445 119.190 118.700 0.075 0.000 2.361 194 N HA 0.591 5.332 4.740 0.000 0.000 0.302 194 N C -0.811 174.781 175.510 0.137 0.000 1.074 194 N CA 0.048 53.161 53.050 0.105 0.000 0.850 194 N CB 1.915 40.469 38.487 0.112 0.000 1.228 194 N HN 0.334 nan 8.380 nan 0.000 0.491 195 S N -0.170 115.635 115.700 0.174 0.000 2.570 195 S HA 0.837 5.308 4.470 0.000 0.000 0.270 195 S C -1.281 173.492 174.600 0.289 0.000 1.149 195 S CA -0.929 57.372 58.200 0.170 0.000 0.837 195 S CB 1.254 64.515 63.200 0.101 0.000 1.124 195 S HN 0.429 nan 8.310 nan 0.000 0.465 196 F N -1.438 118.600 119.950 0.147 0.000 2.654 196 F HA 0.927 5.454 4.527 0.000 0.000 0.308 196 F C -1.397 174.509 175.800 0.176 0.000 1.108 196 F CA -1.220 56.814 58.000 0.056 0.000 0.957 196 F CB 0.896 39.836 39.000 -0.100 0.000 1.309 196 F HN 0.933 nan 8.300 nan 0.000 0.446 197 W N 0.881 122.257 121.300 0.127 0.000 2.962 197 W HA 0.741 5.401 4.660 0.000 0.000 0.341 197 W C -2.657 173.966 176.519 0.174 0.000 1.155 197 W CA -1.395 56.010 57.345 0.099 0.000 1.165 197 W CB 0.885 30.464 29.460 0.198 0.000 1.435 197 W HN 0.603 nan 8.180 nan 0.000 0.546 198 Y N 1.237 121.920 120.300 0.638 0.000 2.409 198 Y HA 0.208 4.758 4.550 0.000 0.000 0.343 198 Y C 0.101 176.348 175.900 0.579 0.000 0.973 198 Y CA -1.496 56.866 58.100 0.436 0.000 1.064 198 Y CB 1.200 39.915 38.460 0.426 0.000 1.207 198 Y HN 0.280 nan 8.280 nan 0.000 0.452 199 D N 2.744 123.522 120.400 0.630 0.000 2.317 199 D HA 0.153 4.793 4.640 0.000 0.000 0.252 199 D C 0.342 176.931 176.300 0.482 0.000 1.174 199 D CA 0.124 54.435 54.000 0.518 0.000 0.866 199 D CB 0.974 41.956 40.800 0.304 0.000 1.127 199 D HN 0.621 nan 8.370 nan 0.000 0.467 200 M N 2.571 122.419 119.600 0.414 0.000 2.561 200 M HA 0.082 4.562 4.480 0.000 0.000 0.238 200 M C 0.205 176.676 176.300 0.284 0.000 1.131 200 M CA 0.324 55.846 55.300 0.370 0.000 1.046 200 M CB 0.258 33.017 32.600 0.264 0.000 1.532 200 M HN 0.204 nan 8.290 nan 0.000 0.497 201 M N 0.275 120.028 119.600 0.254 0.000 2.478 201 M HA 0.459 4.939 4.480 0.000 0.000 0.327 201 M C -2.366 173.972 176.300 0.064 0.000 1.187 201 M CA -2.788 52.592 55.300 0.133 0.000 1.022 201 M CB 0.541 33.258 32.600 0.195 0.000 1.629 201 M HN -0.296 nan 8.290 nan 0.000 0.461 202 P HA 0.204 nan 4.420 nan 0.000 0.272 202 P C -0.822 176.318 177.300 -0.267 0.000 1.240 202 P CA -0.268 62.566 63.100 -0.444 0.000 0.791 202 P CB 0.418 31.284 31.700 -1.390 0.000 0.978 203 A N 2.644 125.319 122.820 -0.242 0.000 2.346 203 A HA 0.459 4.779 4.320 0.000 0.000 0.252 203 A C -2.164 175.330 177.584 -0.149 0.000 1.089 203 A CA -1.116 50.628 52.037 -0.489 0.000 0.797 203 A CB -1.337 17.532 19.000 -0.218 0.000 1.047 203 A HN 0.404 nan 8.150 nan 0.000 0.494 204 P HA 0.508 nan 4.420 nan 0.000 0.272 204 P C 0.409 177.798 177.300 0.148 0.000 1.230 204 P CA 1.147 64.299 63.100 0.087 0.000 0.788 204 P CB 0.801 32.522 31.700 0.036 0.000 0.949 205 G N 0.798 109.691 108.800 0.154 0.000 2.353 205 G HA2 -0.114 3.846 3.960 0.000 0.000 0.615 205 G HA3 -0.114 3.846 3.960 0.000 0.000 0.615 205 G C -0.533 174.373 174.900 0.011 0.000 1.280 205 G CA -0.407 44.747 45.100 0.090 0.000 1.000 205 G HN 0.462 nan 8.290 nan 0.000 0.516 206 D N 0.523 120.901 120.400 -0.037 0.000 2.340 206 D HA 0.423 5.063 4.640 0.000 0.000 0.217 206 D C 0.976 177.239 176.300 -0.062 0.000 1.081 206 D CA 1.327 55.235 54.000 -0.153 0.000 0.842 206 D CB 0.034 40.768 40.800 -0.109 0.000 0.934 206 D HN 0.867 nan 8.370 nan 0.000 0.511 207 K N 0.508 120.977 120.400 0.116 0.000 2.397 207 K HA 0.393 4.713 4.320 0.000 0.000 0.253 207 K C -1.447 175.391 176.600 0.396 0.000 0.932 207 K CA -0.709 55.694 56.287 0.194 0.000 0.795 207 K CB 1.283 33.846 32.500 0.106 0.000 1.159 207 K HN 0.068 nan 8.250 nan 0.000 0.424 208 F N 2.763 122.856 119.950 0.239 0.000 2.402 208 F HA 0.377 4.904 4.527 0.000 0.000 0.355 208 F C -0.300 175.521 175.800 0.034 0.000 1.123 208 F CA -1.437 56.623 58.000 0.099 0.000 1.021 208 F CB 1.723 40.725 39.000 0.004 0.000 1.160 208 F HN 0.644 nan 8.300 nan 0.000 0.451 209 D N 6.339 126.344 120.400 -0.659 0.000 2.441 209 D HA 0.078 4.718 4.640 0.000 0.000 0.221 209 D C 0.737 176.514 176.300 -0.871 0.000 1.156 209 D CA 0.158 53.846 54.000 -0.520 0.000 0.896 209 D CB 1.026 41.676 40.800 -0.250 0.000 1.028 209 D HN 0.797 nan 8.370 nan 0.000 0.509 210 Q N 1.060 120.403 119.800 -0.763 0.000 2.045 210 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 210 Q C 1.982 177.698 176.000 -0.474 0.000 0.991 210 Q CA 1.474 56.959 55.803 -0.530 0.000 0.851 210 Q CB -0.101 28.552 28.738 -0.141 0.000 0.911 210 Q HN 0.367 nan 8.270 nan 0.000 0.418 211 S N 0.328 115.668 115.700 -0.600 0.000 2.359 211 S HA -0.259 4.211 4.470 0.000 0.000 0.223 211 S C 2.246 176.636 174.600 -0.350 0.000 1.039 211 S CA 2.162 59.980 58.200 -0.638 0.000 1.042 211 S CB -0.295 62.678 63.200 -0.379 0.000 0.915 211 S HN 0.454 nan 8.310 nan 0.000 0.439 212 K N -0.165 120.063 120.400 -0.288 0.000 2.211 212 K HA -0.032 4.288 4.320 0.000 0.000 0.203 212 K C 1.863 178.287 176.600 -0.293 0.000 1.050 212 K CA 1.543 57.675 56.287 -0.258 0.000 0.945 212 K CB -1.253 31.143 32.500 -0.172 0.000 0.732 212 K HN 0.751 nan 8.250 nan 0.000 0.451 213 Y N 0.646 120.708 120.300 -0.397 0.000 2.176 213 Y HA 0.108 4.658 4.550 0.000 0.000 0.291 213 Y C 1.935 177.622 175.900 -0.356 0.000 1.122 213 Y CA 1.323 59.249 58.100 -0.290 0.000 1.128 213 Y CB 0.023 38.385 38.460 -0.165 0.000 1.005 213 Y HN 0.077 nan 8.280 nan 0.000 0.509 214 L N 0.041 121.041 121.223 -0.371 0.000 2.362 214 L HA -0.200 4.140 4.340 0.000 0.000 0.219 214 L C 2.508 178.947 176.870 -0.719 0.000 1.134 214 L CA 1.026 55.632 54.840 -0.389 0.000 0.807 214 L CB -0.492 41.627 42.059 0.099 0.000 0.927 214 L HN 0.362 nan 8.230 nan 0.000 0.447 215 M N 0.484 119.459 119.600 -1.042 0.000 2.346 215 M HA -0.241 4.239 4.480 0.000 0.000 0.263 215 M C 2.307 178.197 176.300 -0.682 0.000 1.064 215 M CA 1.521 56.076 55.300 -1.242 0.000 1.083 215 M CB -0.052 32.016 32.600 -0.887 0.000 1.399 215 M HN 0.391 nan 8.290 nan 0.000 0.435 216 M N -1.764 117.419 119.600 -0.696 0.000 2.446 216 M HA -0.169 4.311 4.480 0.000 0.000 0.263 216 M C 0.436 176.475 176.300 -0.434 0.000 1.066 216 M CA 1.540 56.486 55.300 -0.591 0.000 1.087 216 M CB -0.756 31.363 32.600 -0.803 0.000 1.406 216 M HN 0.130 nan 8.290 nan 0.000 0.459 217 Y N 1.668 121.784 120.300 -0.306 0.000 2.466 217 Y HA 0.102 4.652 4.550 0.000 0.000 0.272 217 Y C 1.873 177.741 175.900 -0.054 0.000 1.169 217 Y CA 0.021 58.031 58.100 -0.150 0.000 1.285 217 Y CB -0.979 37.430 38.460 -0.086 0.000 1.078 217 Y HN 0.546 nan 8.280 nan 0.000 0.523 218 N N -0.061 118.677 118.700 0.063 0.000 2.609 218 N HA -0.179 4.561 4.740 0.000 0.000 0.190 218 N C 1.068 176.668 175.510 0.150 0.000 1.157 218 N CA 1.215 54.343 53.050 0.129 0.000 0.918 218 N CB -0.351 38.233 38.487 0.161 0.000 0.978 218 N HN 0.265 nan 8.380 nan 0.000 0.448 219 D N 0.665 121.125 120.400 0.100 0.000 2.269 219 D HA -0.159 4.481 4.640 0.000 0.000 0.208 219 D C 0.188 176.572 176.300 0.141 0.000 0.963 219 D CA 0.323 54.378 54.000 0.091 0.000 0.864 219 D CB -0.389 40.424 40.800 0.022 0.000 0.936 219 D HN 0.242 nan 8.370 nan 0.000 0.505 220 N N -0.186 118.610 118.700 0.159 0.000 2.725 220 N HA -0.267 4.473 4.740 0.000 0.000 0.249 220 N C -0.796 174.773 175.510 0.097 0.000 1.103 220 N CA 0.769 53.915 53.050 0.160 0.000 0.707 220 N CB -1.331 37.341 38.487 0.308 0.000 1.043 220 N HN 0.390 nan 8.380 nan 0.000 0.553 221 K N 0.542 120.971 120.400 0.047 0.000 2.447 221 K HA 0.112 4.432 4.320 0.000 0.000 0.281 221 K C 0.063 176.650 176.600 -0.022 0.000 1.031 221 K CA 0.398 56.662 56.287 -0.039 0.000 1.019 221 K CB 0.336 32.728 32.500 -0.180 0.000 0.918 221 K HN 0.258 nan 8.250 nan 0.000 0.476 222 M N 3.946 123.538 119.600 -0.014 0.000 2.664 222 M HA 0.416 4.896 4.480 0.000 0.000 0.314 222 M C -0.725 175.593 176.300 0.029 0.000 1.200 222 M CA -1.257 54.053 55.300 0.016 0.000 0.916 222 M CB 2.085 34.709 32.600 0.040 0.000 1.717 222 M HN 0.458 nan 8.290 nan 0.000 0.470 223 V N -3.466 116.482 119.914 0.056 0.000 3.130 223 V HA 0.809 4.929 4.120 0.000 0.000 0.310 223 V C -0.808 175.326 176.094 0.066 0.000 1.158 223 V CA -0.913 61.441 62.300 0.090 0.000 1.029 223 V CB 1.430 33.339 31.823 0.143 0.000 1.057 223 V HN 0.938 nan 8.190 nan 0.000 0.436 224 D N 0.691 121.131 120.400 0.067 0.000 2.316 224 D HA 0.480 5.120 4.640 0.000 0.000 0.245 224 D C 1.320 177.648 176.300 0.047 0.000 1.171 224 D CA 0.165 54.193 54.000 0.047 0.000 0.856 224 D CB 1.354 42.179 40.800 0.042 0.000 1.090 224 D HN 1.394 nan 8.370 nan 0.000 0.476 225 S N 1.052 116.774 115.700 0.036 0.000 2.419 225 S HA -0.236 4.234 4.470 0.000 0.000 0.235 225 S C 1.786 176.401 174.600 0.026 0.000 1.019 225 S CA 1.425 59.645 58.200 0.033 0.000 0.982 225 S CB -0.097 63.118 63.200 0.025 0.000 0.789 225 S HN 0.596 nan 8.310 nan 0.000 0.490 226 K N 1.486 121.899 120.400 0.021 0.000 2.288 226 K HA -0.048 4.272 4.320 0.000 0.000 0.201 226 K C 1.798 178.408 176.600 0.018 0.000 1.048 226 K CA 1.339 57.635 56.287 0.015 0.000 0.956 226 K CB -0.399 32.108 32.500 0.012 0.000 0.746 226 K HN 0.668 nan 8.250 nan 0.000 0.461 227 D N 0.370 120.786 120.400 0.027 0.000 2.417 227 D HA 0.106 4.746 4.640 0.000 0.000 0.207 227 D C 0.560 176.883 176.300 0.037 0.000 1.075 227 D CA 0.297 54.316 54.000 0.031 0.000 0.851 227 D CB 0.114 40.936 40.800 0.037 0.000 0.976 227 D HN 0.103 nan 8.370 nan 0.000 0.505 228 V N -2.292 117.649 119.914 0.046 0.000 2.834 228 V HA 0.652 4.772 4.120 0.000 0.000 0.301 228 V C -0.173 175.931 176.094 0.016 0.000 1.066 228 V CA -0.991 61.343 62.300 0.055 0.000 1.052 228 V CB 1.272 33.157 31.823 0.104 0.000 1.021 228 V HN 0.187 nan 8.190 nan 0.000 0.480 229 K N 3.182 123.581 120.400 -0.001 0.000 2.535 229 K HA 0.653 4.973 4.320 0.000 0.000 0.250 229 K C -1.473 175.066 176.600 -0.102 0.000 0.948 229 K CA -0.550 55.704 56.287 -0.055 0.000 0.796 229 K CB 2.269 34.744 32.500 -0.042 0.000 1.216 229 K HN 0.703 nan 8.250 nan 0.000 0.432 230 I N 2.429 122.888 120.570 -0.184 0.000 2.377 230 I HA 0.299 4.469 4.170 0.000 0.000 0.293 230 I C -0.419 175.517 176.117 -0.302 0.000 0.987 230 I CA -0.566 60.548 61.300 -0.311 0.000 1.185 230 I CB 1.764 39.547 38.000 -0.363 0.000 1.341 230 I HN 0.467 nan 8.210 nan 0.000 0.455 231 E N 4.932 124.963 120.200 -0.281 0.000 2.246 231 E HA 0.487 4.837 4.350 0.000 0.000 0.266 231 E C -1.438 174.988 176.600 -0.290 0.000 0.880 231 E CA -0.648 55.626 56.400 -0.209 0.000 0.762 231 E CB 2.965 32.679 29.700 0.024 0.000 1.180 231 E HN 0.236 nan 8.360 nan 0.000 0.416 232 V N 3.775 123.477 119.914 -0.354 0.000 2.384 232 V HA 0.266 4.386 4.120 0.000 0.000 0.287 232 V C -1.124 174.715 176.094 -0.425 0.000 1.020 232 V CA -0.722 61.377 62.300 -0.334 0.000 0.850 232 V CB 0.391 32.065 31.823 -0.249 0.000 0.987 232 V HN 0.628 nan 8.190 nan 0.000 0.436 233 Y N 5.509 125.531 120.300 -0.463 0.000 2.504 233 Y HA 0.576 5.126 4.550 0.000 0.000 0.339 233 Y C 0.149 175.877 175.900 -0.287 0.000 0.974 233 Y CA -0.348 57.500 58.100 -0.420 0.000 1.232 233 Y CB 1.010 38.971 38.460 -0.832 0.000 1.108 233 Y HN 0.455 nan 8.280 nan 0.000 0.509 234 L N 2.638 123.797 121.223 -0.106 0.000 2.344 234 L HA 0.680 5.020 4.340 0.000 0.000 0.272 234 L C 0.032 176.924 176.870 0.036 0.000 1.035 234 L CA -0.613 54.142 54.840 -0.142 0.000 0.807 234 L CB 1.894 43.648 42.059 -0.509 0.000 1.237 234 L HN 0.411 nan 8.230 nan 0.000 0.442 235 T N 1.022 115.651 114.554 0.124 0.000 2.879 235 T HA 0.673 5.023 4.350 0.000 0.000 0.290 235 T C -0.023 174.829 174.700 0.252 0.000 0.993 235 T CA -0.259 61.943 62.100 0.171 0.000 0.975 235 T CB 1.731 70.676 68.868 0.130 0.000 0.981 235 T HN 0.845 nan 8.240 nan 0.000 0.439 236 T N 0.000 114.680 114.554 0.210 0.000 3.816 236 T HA 0.000 4.350 4.350 0.000 0.000 0.228 236 T CA 0.000 62.177 62.100 0.129 0.000 1.349 236 T CB 0.000 68.901 68.868 0.055 0.000 0.612 236 T HN 0.000 nan 8.240 nan 0.000 0.658