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 1ttj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WXXXXXXXSL SELIDLFNST SINHDVQCVV ASTSSHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 K N 3.009 123.421 120.400 0.020 0.000 2.237 3 K HA 0.585 6.015 4.320 1.850 0.000 0.270 3 K C -2.393 174.235 176.600 0.047 0.000 1.015 3 K CA -1.498 54.805 56.287 0.027 0.000 0.949 3 K CB 0.220 32.736 32.500 0.028 0.000 0.976 3 K HN 0.416 nan 8.250 nan 0.000 0.472 4 P HA -0.037 nan 4.420 nan 0.000 0.275 4 P C -0.893 176.446 177.300 0.066 0.000 1.266 4 P CA -0.564 62.567 63.100 0.052 0.000 0.793 4 P CB 0.443 32.174 31.700 0.052 0.000 1.074 5 Q N 1.078 120.911 119.800 0.056 0.000 2.283 5 Q HA 0.041 5.491 4.340 1.850 0.000 0.301 5 Q C -1.992 174.039 176.000 0.052 0.000 1.063 5 Q CA -0.999 54.831 55.803 0.044 0.000 0.952 5 Q CB -0.053 28.701 28.738 0.026 0.000 1.166 5 Q HN 0.258 nan 8.270 nan 0.000 0.381 6 P HA 0.306 nan 4.420 nan 0.000 0.281 6 P C -0.772 176.503 177.300 -0.041 0.000 1.249 6 P CA -0.083 63.038 63.100 0.036 0.000 0.810 6 P CB 0.874 32.592 31.700 0.030 0.000 1.008 7 I N 0.710 121.260 120.570 -0.033 0.000 2.569 7 I HA 0.599 5.880 4.170 1.850 0.000 0.296 7 I C -0.109 175.965 176.117 -0.072 0.000 1.028 7 I CA -1.032 60.225 61.300 -0.072 0.000 1.082 7 I CB 2.183 40.177 38.000 -0.009 0.000 1.264 7 I HN 0.277 nan 8.210 nan 0.000 0.429 8 A N 4.731 127.482 122.820 -0.115 0.000 2.483 8 A HA 0.832 6.262 4.320 1.850 0.000 0.308 8 A C -0.503 177.108 177.584 0.045 0.000 1.291 8 A CA -0.466 51.565 52.037 -0.010 0.000 0.774 8 A CB 0.731 19.625 19.000 -0.176 0.000 1.134 8 A HN 0.748 nan 8.150 nan 0.000 0.471 9 A N 1.817 124.709 122.820 0.120 0.000 2.304 9 A HA 0.805 6.235 4.320 1.850 0.000 0.323 9 A C 0.250 177.827 177.584 -0.013 0.000 1.195 9 A CA 0.041 52.081 52.037 0.006 0.000 0.826 9 A CB 0.914 19.899 19.000 -0.024 0.000 1.184 9 A HN 1.959 nan 8.150 nan 0.000 0.496 10 A N 2.682 125.329 122.820 -0.288 0.000 2.260 10 A HA 0.581 6.012 4.320 1.850 0.000 0.314 10 A C -0.215 177.118 177.584 -0.418 0.000 1.257 10 A CA -0.608 51.113 52.037 -0.527 0.000 0.871 10 A CB 0.140 18.521 19.000 -1.032 0.000 1.166 10 A HN 0.697 nan 8.150 nan 0.000 0.522 11 N N 2.983 121.568 118.700 -0.191 0.000 2.589 11 N HA 0.269 6.119 4.740 1.850 0.000 0.232 11 N C -0.786 174.791 175.510 0.112 0.000 1.015 11 N CA -0.296 52.692 53.050 -0.103 0.000 0.931 11 N CB 0.083 38.506 38.487 -0.107 0.000 1.150 11 N HN 0.613 nan 8.380 nan 0.000 0.512 21 L N 2.870 123.862 121.223 -0.386 0.000 2.013 21 L HA -0.049 5.402 4.340 1.850 0.000 0.212 21 L C 2.629 179.317 176.870 -0.302 0.000 1.073 21 L CA 2.739 57.267 54.840 -0.521 0.000 0.753 21 L CB -1.011 40.693 42.059 -0.592 0.000 0.890 21 L HN 0.608 nan 8.230 nan 0.000 0.432 22 S N -1.237 114.342 115.700 -0.201 0.000 2.383 22 S HA -0.182 5.398 4.470 1.850 0.000 0.227 22 S C 1.761 176.273 174.600 -0.146 0.000 1.026 22 S CA 1.157 59.283 58.200 -0.124 0.000 0.981 22 S CB -0.417 62.730 63.200 -0.087 0.000 0.818 22 S HN 0.579 nan 8.310 nan 0.000 0.472 23 E N 0.919 121.016 120.200 -0.172 0.000 2.110 23 E HA -0.079 5.381 4.350 1.850 0.000 0.193 23 E C 2.118 178.574 176.600 -0.240 0.000 0.988 23 E CA 1.314 57.614 56.400 -0.168 0.000 0.804 23 E CB -0.349 29.261 29.700 -0.150 0.000 0.745 23 E HN 0.527 nan 8.360 nan 0.000 0.458 24 L N 0.653 121.673 121.223 -0.338 0.000 2.072 24 L HA -0.126 5.324 4.340 1.850 0.000 0.205 24 L C 2.427 178.792 176.870 -0.842 0.000 1.079 24 L CA 0.713 55.200 54.840 -0.588 0.000 0.752 24 L CB -0.186 41.532 42.059 -0.568 0.000 0.906 24 L HN 0.112 nan 8.230 nan 0.000 0.436 25 I N -0.211 120.109 120.570 -0.417 0.000 2.163 25 I HA -0.321 4.960 4.170 1.850 0.000 0.243 25 I C 2.077 178.105 176.117 -0.148 0.000 1.085 25 I CA 1.243 62.427 61.300 -0.193 0.000 1.347 25 I CB -0.480 37.520 38.000 0.000 0.000 1.044 25 I HN 0.290 nan 8.210 nan 0.000 0.408 26 D N 0.830 121.150 120.400 -0.135 0.000 2.133 26 D HA -0.199 5.551 4.640 1.850 0.000 0.195 26 D C 2.186 178.450 176.300 -0.059 0.000 0.997 26 D CA 1.108 55.063 54.000 -0.076 0.000 0.840 26 D CB -0.353 40.406 40.800 -0.069 0.000 0.947 26 D HN 0.248 nan 8.370 nan 0.000 0.452 27 L N -0.036 121.113 121.223 -0.124 0.000 2.083 27 L HA -0.171 5.280 4.340 1.850 0.000 0.209 27 L C 2.096 179.023 176.870 0.095 0.000 1.083 27 L CA 1.301 56.112 54.840 -0.049 0.000 0.752 27 L CB -0.309 41.680 42.059 -0.118 0.000 0.899 27 L HN -0.077 nan 8.230 nan 0.000 0.433 28 F N 0.650 120.575 119.950 -0.040 0.000 2.113 28 F HA -0.145 5.490 4.527 1.847 0.000 0.297 28 F C 2.485 178.204 175.800 -0.136 0.000 1.103 28 F CA 0.862 58.759 58.000 -0.171 0.000 1.248 28 F CB -1.444 37.268 39.000 -0.480 0.000 0.999 28 F HN 0.213 nan 8.300 nan 0.000 0.475 29 N N 0.007 118.772 118.700 0.108 0.000 2.205 29 N HA -0.142 5.708 4.740 1.850 0.000 0.186 29 N C 1.802 177.396 175.510 0.141 0.000 1.015 29 N CA 1.461 54.580 53.050 0.114 0.000 0.862 29 N CB -0.546 37.967 38.487 0.044 0.000 0.986 29 N HN 0.104 nan 8.380 nan 0.000 0.429 30 S N -0.764 115.004 115.700 0.113 0.000 2.527 30 S HA 0.057 5.638 4.470 1.850 0.000 0.222 30 S C 0.540 175.218 174.600 0.130 0.000 0.985 30 S CA 0.229 58.486 58.200 0.094 0.000 0.921 30 S CB 0.146 63.382 63.200 0.060 0.000 0.772 30 S HN 0.231 nan 8.310 nan 0.000 0.529 31 T N 2.532 117.199 114.554 0.189 0.000 2.794 31 T HA 0.229 5.690 4.350 1.850 0.000 0.296 31 T C 0.013 174.870 174.700 0.262 0.000 0.949 31 T CA 0.034 62.252 62.100 0.196 0.000 1.101 31 T CB 1.130 70.117 68.868 0.197 0.000 0.905 31 T HN -0.010 nan 8.240 nan 0.000 0.516 32 S N 2.735 118.549 115.700 0.189 0.000 2.465 32 S HA 0.467 6.047 4.470 1.850 0.000 0.279 32 S C -0.358 174.352 174.600 0.183 0.000 1.201 32 S CA -0.743 57.573 58.200 0.193 0.000 1.053 32 S CB -0.194 63.074 63.200 0.113 0.000 0.953 32 S HN 0.397 nan 8.310 nan 0.000 0.488 33 I N 5.248 125.955 120.570 0.228 0.000 2.389 33 I HA 0.410 5.690 4.170 1.850 0.000 0.288 33 I C 0.657 176.863 176.117 0.149 0.000 0.999 33 I CA -0.310 61.087 61.300 0.162 0.000 1.129 33 I CB 1.617 39.670 38.000 0.089 0.000 1.288 33 I HN 0.550 nan 8.210 nan 0.000 0.444 34 N N 3.966 122.769 118.700 0.172 0.000 2.254 34 N HA 0.035 5.886 4.740 1.850 0.000 0.190 34 N C 0.249 175.855 175.510 0.161 0.000 1.107 34 N CA 0.141 53.271 53.050 0.134 0.000 0.869 34 N CB 0.220 38.761 38.487 0.091 0.000 0.983 34 N HN 0.643 nan 8.380 nan 0.000 0.487 35 H N -0.621 118.443 119.070 -0.011 0.000 2.630 35 H HA 0.337 6.003 4.556 1.850 0.000 0.343 35 H C -0.814 174.499 175.328 -0.025 0.000 1.232 35 H CA -0.646 55.390 56.048 -0.020 0.000 1.294 35 H CB 0.369 30.110 29.762 -0.035 0.000 1.746 35 H HN -0.249 nan 8.280 nan 0.000 0.593 36 D N 0.754 121.092 120.400 -0.103 0.000 2.398 36 D HA 0.264 6.014 4.640 1.850 0.000 0.250 36 D C -0.932 175.181 176.300 -0.310 0.000 1.287 36 D CA 0.117 54.021 54.000 -0.160 0.000 0.992 36 D CB -0.543 40.235 40.800 -0.038 0.000 1.071 36 D HN 0.389 nan 8.370 nan 0.000 0.514 37 V N 3.446 123.103 119.914 -0.428 0.000 2.888 37 V HA 0.431 5.661 4.120 1.850 0.000 0.309 37 V C -1.431 174.473 176.094 -0.317 0.000 1.114 37 V CA -0.835 61.214 62.300 -0.419 0.000 0.940 37 V CB 2.210 33.629 31.823 -0.674 0.000 1.021 37 V HN 0.433 nan 8.190 nan 0.000 0.426 38 Q N 4.780 124.426 119.800 -0.255 0.000 2.340 38 Q HA 0.544 5.994 4.340 1.850 0.000 0.259 38 Q C -1.018 174.732 176.000 -0.417 0.000 0.964 38 Q CA -0.136 55.500 55.803 -0.278 0.000 0.900 38 Q CB 1.037 29.678 28.738 -0.161 0.000 1.228 38 Q HN 0.902 nan 8.270 nan 0.000 0.449 39 C N 3.414 122.341 119.300 -0.623 0.000 2.365 39 C HA 0.858 6.428 4.460 1.850 0.000 0.351 39 C C -0.414 174.122 174.990 -0.757 0.000 1.240 39 C CA -0.770 57.720 59.018 -0.880 0.000 2.062 39 C CB 0.581 27.198 27.740 -1.871 0.000 2.387 39 C HN 0.687 nan 8.230 nan 0.000 0.537 40 V N 2.664 122.237 119.914 -0.568 0.000 2.841 40 V HA 0.578 5.809 4.120 1.850 0.000 0.310 40 V C -0.696 175.186 176.094 -0.352 0.000 1.090 40 V CA -0.506 61.505 62.300 -0.481 0.000 0.930 40 V CB 1.927 33.428 31.823 -0.538 0.000 1.014 40 V HN 0.646 nan 8.190 nan 0.000 0.425 41 V N 3.098 122.822 119.914 -0.318 0.000 2.349 41 V HA 0.713 5.943 4.120 1.850 0.000 0.284 41 V C 0.356 176.249 176.094 -0.335 0.000 1.014 41 V CA -0.503 61.530 62.300 -0.445 0.000 0.826 41 V CB 1.516 33.036 31.823 -0.504 0.000 1.009 41 V HN 1.027 nan 8.190 nan 0.000 0.431 42 A N 4.425 127.057 122.820 -0.313 0.000 2.289 42 A HA 0.849 6.279 4.320 1.850 0.000 0.298 42 A C 0.313 177.850 177.584 -0.079 0.000 1.208 42 A CA -0.232 51.719 52.037 -0.143 0.000 0.845 42 A CB 0.542 19.477 19.000 -0.109 0.000 1.125 42 A HN 0.829 nan 8.150 nan 0.000 0.517 43 S N 0.588 116.302 115.700 0.023 0.000 2.667 43 S HA 0.741 6.321 4.470 1.850 0.000 0.292 43 S C 0.120 174.784 174.600 0.107 0.000 1.126 43 S CA -0.275 58.004 58.200 0.133 0.000 0.881 43 S CB 1.307 64.645 63.200 0.231 0.000 1.132 43 S HN 1.175 nan 8.310 nan 0.000 0.492 44 T N -0.765 113.870 114.554 0.134 0.000 2.899 44 T HA 0.274 5.734 4.350 1.850 0.000 0.295 44 T C 1.435 176.154 174.700 0.031 0.000 1.033 44 T CA 0.015 62.147 62.100 0.054 0.000 1.084 44 T CB 0.549 69.436 68.868 0.032 0.000 0.979 44 T HN 0.698 nan 8.240 nan 0.000 0.532 45 S N 1.988 117.677 115.700 -0.018 0.000 2.402 45 S HA -0.190 5.390 4.470 1.850 0.000 0.233 45 S C 2.260 176.815 174.600 -0.075 0.000 1.030 45 S CA 1.313 59.488 58.200 -0.042 0.000 1.003 45 S CB -1.186 61.973 63.200 -0.068 0.000 0.813 45 S HN 0.874 nan 8.310 nan 0.000 0.477 46 S N 2.262 117.880 115.700 -0.137 0.000 2.368 46 S HA -0.259 5.322 4.470 1.850 0.000 0.226 46 S C 1.464 175.900 174.600 -0.273 0.000 1.044 46 S CA 1.749 59.786 58.200 -0.271 0.000 1.062 46 S CB -0.609 62.320 63.200 -0.452 0.000 0.931 46 S HN 0.857 nan 8.310 nan 0.000 0.440 47 H N -0.038 119.067 119.070 0.058 0.000 2.549 47 H HA 0.395 4.967 4.556 0.027 0.000 0.279 47 H C 1.730 177.138 175.328 0.133 0.000 1.018 47 H CA -0.111 55.994 56.048 0.095 0.000 1.175 47 H CB 0.182 30.019 29.762 0.126 0.000 1.485 47 H HN 0.221 nan 8.280 nan 0.000 0.543 48 L N 0.582 121.917 121.223 0.186 0.000 1.971 48 L HA -0.265 5.185 4.340 1.850 0.000 0.215 48 L C 2.588 179.649 176.870 0.318 0.000 1.072 48 L CA 1.564 56.539 54.840 0.224 0.000 0.758 48 L CB -0.509 41.636 42.059 0.144 0.000 0.889 48 L HN 0.457 nan 8.230 nan 0.000 0.433 49 A N -0.338 122.630 122.820 0.247 0.000 1.873 49 A HA -0.343 5.087 4.320 1.850 0.000 0.218 49 A C 2.300 180.049 177.584 0.276 0.000 1.193 49 A CA 2.407 54.662 52.037 0.363 0.000 0.629 49 A CB -0.744 18.363 19.000 0.179 0.000 0.826 49 A HN 0.579 nan 8.150 nan 0.000 0.447 50 M N -0.282 119.443 119.600 0.208 0.000 2.082 50 M HA -0.200 5.391 4.480 1.850 0.000 0.258 50 M C 2.073 178.472 176.300 0.164 0.000 1.071 50 M CA 2.792 58.193 55.300 0.169 0.000 1.103 50 M CB -0.842 31.857 32.600 0.164 0.000 1.307 50 M HN 0.448 nan 8.290 nan 0.000 0.409 51 T N 0.553 115.228 114.554 0.202 0.000 2.699 51 T HA -0.205 5.255 4.350 1.850 0.000 0.268 51 T C 1.655 176.432 174.700 0.127 0.000 1.036 51 T CA 1.945 64.154 62.100 0.182 0.000 1.147 51 T CB -0.448 68.547 68.868 0.212 0.000 0.862 51 T HN 0.359 nan 8.240 nan 0.000 0.446 52 K N 1.903 122.394 120.400 0.151 0.000 2.074 52 K HA -0.197 5.233 4.320 1.850 0.000 0.209 52 K C 2.046 178.659 176.600 0.021 0.000 1.048 52 K CA 2.022 58.349 56.287 0.066 0.000 0.926 52 K CB -0.190 32.358 32.500 0.081 0.000 0.713 52 K HN 0.630 nan 8.250 nan 0.000 0.444 53 E N -1.442 118.799 120.200 0.068 0.000 2.460 53 E HA 0.086 5.546 4.350 1.850 0.000 0.200 53 E C 1.579 178.202 176.600 0.039 0.000 1.011 53 E CA 0.026 56.451 56.400 0.042 0.000 0.912 53 E CB 0.178 29.902 29.700 0.040 0.000 0.953 53 E HN 0.041 nan 8.360 nan 0.000 0.494 54 R N 0.216 120.748 120.500 0.054 0.000 2.090 54 R HA 0.208 5.658 4.340 1.850 0.000 0.219 54 R C 0.306 176.625 176.300 0.032 0.000 1.100 54 R CA 0.015 56.139 56.100 0.041 0.000 0.991 54 R CB -0.607 29.721 30.300 0.047 0.000 0.893 54 R HN 0.246 nan 8.270 nan 0.000 0.443 55 L N 2.456 123.704 121.223 0.042 0.000 2.500 55 L HA -0.014 5.436 4.340 1.850 0.000 0.272 55 L C 0.823 177.706 176.870 0.021 0.000 1.149 55 L CA 0.584 55.440 54.840 0.026 0.000 0.897 55 L CB 0.903 42.980 42.059 0.031 0.000 1.178 55 L HN 0.139 nan 8.230 nan 0.000 0.473 56 S N 2.247 117.961 115.700 0.023 0.000 2.733 56 S HA 0.128 5.709 4.470 1.850 0.000 0.247 56 S C 0.582 175.211 174.600 0.048 0.000 1.043 56 S CA -0.360 57.855 58.200 0.026 0.000 1.066 56 S CB -0.406 62.798 63.200 0.007 0.000 1.045 56 S HN 0.712 nan 8.310 nan 0.000 0.586 57 H N 4.037 123.092 119.070 -0.025 0.000 2.964 57 H HA 0.202 5.868 4.556 1.849 0.000 0.328 57 H C -1.681 173.711 175.328 0.108 0.000 1.030 57 H CA -0.586 55.483 56.048 0.035 0.000 1.445 57 H CB 1.438 31.195 29.762 -0.009 0.000 1.449 57 H HN 0.122 nan 8.280 nan 0.000 0.581 58 P HA -0.109 nan 4.420 nan 0.000 0.217 58 P C 0.736 178.174 177.300 0.230 0.000 1.150 58 P CA 1.404 64.545 63.100 0.068 0.000 0.832 58 P CB 0.324 31.983 31.700 -0.068 0.000 0.787 59 K N -1.632 119.102 120.400 0.556 0.000 2.487 59 K HA 0.107 5.537 4.320 1.850 0.000 0.192 59 K C 0.126 176.738 176.600 0.019 0.000 1.027 59 K CA 0.192 56.620 56.287 0.236 0.000 1.054 59 K CB -0.118 32.462 32.500 0.133 0.000 0.824 59 K HN 0.185 nan 8.250 nan 0.000 0.510 60 F N 0.115 120.071 119.950 0.010 0.000 2.458 60 F HA 0.348 5.985 4.527 1.851 0.000 0.330 60 F C 0.266 175.977 175.800 -0.149 0.000 1.082 60 F CA -1.060 56.857 58.000 -0.138 0.000 0.995 60 F CB 1.390 40.306 39.000 -0.140 0.000 1.170 60 F HN -0.411 nan 8.300 nan 0.000 0.478 61 V N 4.240 124.091 119.914 -0.105 0.000 3.007 61 V HA 0.519 5.749 4.120 1.850 0.000 0.311 61 V C -0.899 175.066 176.094 -0.215 0.000 1.120 61 V CA -0.870 61.304 62.300 -0.211 0.000 0.980 61 V CB 2.537 34.069 31.823 -0.485 0.000 1.033 61 V HN 0.573 nan 8.190 nan 0.000 0.429 62 I N 2.530 123.026 120.570 -0.122 0.000 2.525 62 I HA 0.961 6.242 4.170 1.850 0.000 0.301 62 I C -0.342 175.769 176.117 -0.010 0.000 0.992 62 I CA -0.540 60.717 61.300 -0.072 0.000 1.162 62 I CB 1.376 39.378 38.000 0.004 0.000 1.332 62 I HN 0.704 nan 8.210 nan 0.000 0.458 63 A N 4.521 127.345 122.820 0.008 0.000 2.435 63 A HA 0.905 6.336 4.320 1.850 0.000 0.304 63 A C -0.446 177.205 177.584 0.112 0.000 1.064 63 A CA -0.415 51.697 52.037 0.126 0.000 0.727 63 A CB 1.386 20.446 19.000 0.101 0.000 1.284 63 A HN 1.279 nan 8.150 nan 0.000 0.415 64 A N 0.271 123.183 122.820 0.153 0.000 2.264 64 A HA 0.605 6.035 4.320 1.850 0.000 0.304 64 A C 0.508 178.108 177.584 0.027 0.000 1.100 64 A CA -0.251 51.840 52.037 0.090 0.000 0.839 64 A CB 0.757 19.814 19.000 0.094 0.000 1.121 64 A HN 0.900 nan 8.150 nan 0.000 0.496 65 Q N -0.724 119.071 119.800 -0.009 0.000 2.349 65 Q HA 0.122 5.573 4.340 1.850 0.000 0.209 65 Q C -0.123 175.832 176.000 -0.074 0.000 0.920 65 Q CA 0.773 56.548 55.803 -0.047 0.000 0.901 65 Q CB 0.334 29.038 28.738 -0.057 0.000 1.021 65 Q HN 0.825 nan 8.270 nan 0.000 0.519 66 N N -1.277 117.374 118.700 -0.081 0.000 2.636 66 N HA 0.469 6.320 4.740 1.850 0.000 0.261 66 N C -2.205 173.240 175.510 -0.109 0.000 1.195 66 N CA -0.335 52.651 53.050 -0.107 0.000 0.902 66 N CB 1.643 40.056 38.487 -0.124 0.000 1.627 66 N HN -0.017 nan 8.380 nan 0.000 0.491 67 A N 1.068 123.811 122.820 -0.129 0.000 2.357 67 A HA 0.623 6.053 4.320 1.850 0.000 0.295 67 A C 1.017 178.545 177.584 -0.093 0.000 1.121 67 A CA -0.177 51.788 52.037 -0.120 0.000 0.742 67 A CB 0.675 19.565 19.000 -0.184 0.000 1.181 67 A HN 0.844 nan 8.150 nan 0.000 0.454 68 G N 2.334 111.093 108.800 -0.067 0.000 2.480 68 G HA2 0.021 5.091 3.960 1.850 0.000 0.216 68 G HA3 0.021 5.091 3.960 1.850 0.000 0.216 68 G C 0.571 175.445 174.900 -0.044 0.000 1.200 68 G CA 1.542 46.612 45.100 -0.050 0.000 0.782 68 G HN 1.036 nan 8.290 nan 0.000 0.554 69 N N -2.759 115.917 118.700 -0.039 0.000 3.439 69 N HA 0.515 6.366 4.740 1.850 0.000 0.313 69 N C 0.966 176.463 175.510 -0.022 0.000 1.598 69 N CA 0.166 53.198 53.050 -0.030 0.000 0.830 69 N CB 0.464 38.941 38.487 -0.017 0.000 1.849 69 N HN 0.143 nan 8.380 nan 0.000 0.598 70 A N -0.081 122.733 122.820 -0.009 0.000 1.892 70 A HA -0.220 5.210 4.320 1.850 0.000 0.218 70 A C 1.201 178.795 177.584 0.018 0.000 1.188 70 A CA 2.447 54.488 52.037 0.006 0.000 0.631 70 A CB -1.454 17.551 19.000 0.008 0.000 0.822 70 A HN 0.784 nan 8.150 nan 0.000 0.447 71 D N 0.246 120.653 120.400 0.011 0.000 2.144 71 D HA 0.199 5.950 4.640 1.850 0.000 0.199 71 D C 1.384 177.696 176.300 0.021 0.000 0.984 71 D CA 1.089 55.099 54.000 0.016 0.000 0.834 71 D CB -0.314 40.491 40.800 0.008 0.000 0.955 71 D HN 0.584 nan 8.370 nan 0.000 0.465 81 A N 0.797 123.698 122.820 0.135 0.000 1.873 81 A HA -0.162 5.269 4.320 1.850 0.000 0.215 81 A C 2.310 179.964 177.584 0.118 0.000 1.186 81 A CA 2.239 54.346 52.037 0.117 0.000 0.616 81 A CB -0.580 18.462 19.000 0.070 0.000 0.823 81 A HN 0.523 nan 8.150 nan 0.000 0.442 82 S N 0.059 115.819 115.700 0.100 0.000 2.399 82 S HA -0.077 5.504 4.470 1.850 0.000 0.231 82 S C 1.877 176.570 174.600 0.155 0.000 1.022 82 S CA 1.309 59.566 58.200 0.095 0.000 0.983 82 S CB -0.682 62.545 63.200 0.045 0.000 0.803 82 S HN 0.438 nan 8.310 nan 0.000 0.480 83 L N 0.923 122.268 121.223 0.203 0.000 2.017 83 L HA -0.095 5.355 4.340 1.850 0.000 0.208 83 L C 2.926 179.969 176.870 0.289 0.000 1.073 83 L CA 1.623 56.644 54.840 0.302 0.000 0.745 83 L CB -0.457 41.853 42.059 0.419 0.000 0.894 83 L HN 0.337 nan 8.230 nan 0.000 0.432 84 K N -0.179 120.347 120.400 0.210 0.000 2.032 84 K HA -0.205 5.225 4.320 1.850 0.000 0.209 84 K C 1.693 178.337 176.600 0.075 0.000 1.048 84 K CA 1.658 57.976 56.287 0.051 0.000 0.927 84 K CB -0.150 32.345 32.500 -0.007 0.000 0.712 84 K HN 0.279 nan 8.250 nan 0.000 0.441 85 D N -0.080 120.389 120.400 0.114 0.000 2.221 85 D HA -0.169 5.582 4.640 1.850 0.000 0.204 85 D C 1.353 177.758 176.300 0.175 0.000 0.982 85 D CA 0.928 54.996 54.000 0.113 0.000 0.857 85 D CB -0.061 40.804 40.800 0.109 0.000 0.934 85 D HN 0.123 nan 8.370 nan 0.000 0.475 86 F N -0.092 119.880 119.950 0.037 0.000 2.765 86 F HA 0.270 5.900 4.527 1.839 0.000 0.302 86 F C 1.597 177.421 175.800 0.040 0.000 1.111 86 F CA 0.787 58.811 58.000 0.041 0.000 1.359 86 F CB 0.460 39.492 39.000 0.054 0.000 1.097 86 F HN 0.052 nan 8.300 nan 0.000 0.577 87 G N 0.584 109.371 108.800 -0.022 0.000 2.175 87 G HA2 -0.224 4.847 3.960 1.850 0.000 0.244 87 G HA3 -0.224 4.847 3.960 1.850 0.000 0.244 87 G C -0.108 174.770 174.900 -0.036 0.000 0.982 87 G CA 0.178 45.215 45.100 -0.106 0.000 0.641 87 G HN 0.229 nan 8.290 nan 0.000 0.527 88 V N 1.845 121.813 119.914 0.089 0.000 2.408 88 V HA 0.381 5.611 4.120 1.850 0.000 0.267 88 V C 1.104 177.283 176.094 0.142 0.000 1.047 88 V CA 0.195 62.607 62.300 0.187 0.000 0.937 88 V CB 1.530 33.550 31.823 0.328 0.000 0.999 88 V HN 0.392 nan 8.190 nan 0.000 0.472 89 N N 3.413 122.203 118.700 0.151 0.000 2.184 89 N HA 0.091 5.941 4.740 1.850 0.000 0.206 89 N C -0.638 174.963 175.510 0.152 0.000 1.151 89 N CA -0.077 52.926 53.050 -0.078 0.000 0.878 89 N CB 0.489 38.929 38.487 -0.078 0.000 1.014 89 N HN 0.624 nan 8.380 nan 0.000 0.512 90 W N 0.743 122.176 121.300 0.221 0.000 2.781 90 W HA 0.627 6.398 4.660 1.852 0.000 0.345 90 W C -0.403 176.273 176.519 0.262 0.000 1.085 90 W CA -0.488 57.004 57.345 0.246 0.000 1.198 90 W CB 1.298 30.815 29.460 0.095 0.000 1.423 90 W HN -0.252 nan 8.180 nan 0.000 0.532 91 I N 1.618 122.406 120.570 0.363 0.000 2.752 91 I HA 0.471 5.751 4.170 1.850 0.000 0.295 91 I C -1.448 174.718 176.117 0.082 0.000 1.219 91 I CA -0.996 60.374 61.300 0.116 0.000 1.030 91 I CB 1.662 39.562 38.000 -0.166 0.000 1.259 91 I HN 0.071 nan 8.210 nan 0.000 0.423 92 V N 7.634 127.571 119.914 0.039 0.000 2.364 92 V HA 0.477 5.708 4.120 1.850 0.000 0.272 92 V C -0.171 175.918 176.094 -0.008 0.000 1.036 92 V CA -0.331 61.985 62.300 0.027 0.000 0.880 92 V CB 0.951 32.777 31.823 0.005 0.000 0.991 92 V HN 0.444 nan 8.190 nan 0.000 0.460 93 L N 3.519 124.741 121.223 -0.001 0.000 2.381 93 L HA 0.820 6.270 4.340 1.850 0.000 0.268 93 L C 0.952 177.822 176.870 0.000 0.000 0.997 93 L CA -0.522 54.306 54.840 -0.021 0.000 0.818 93 L CB 1.982 44.006 42.059 -0.059 0.000 1.310 93 L HN 0.806 nan 8.230 nan 0.000 0.416 94 G N 0.023 108.822 108.800 -0.002 0.000 2.137 94 G HA2 -0.241 4.829 3.960 1.850 0.000 0.237 94 G HA3 -0.241 4.829 3.960 1.850 0.000 0.237 94 G C 0.197 175.097 174.900 0.001 0.000 1.002 94 G CA -0.186 44.908 45.100 -0.010 0.000 0.702 94 G HN 0.767 nan 8.290 nan 0.000 0.515 95 H N 1.038 120.076 119.070 -0.053 0.000 2.897 95 H HA 0.266 5.936 4.556 1.857 0.000 0.347 95 H C 2.214 177.511 175.328 -0.051 0.000 1.068 95 H CA 1.031 57.047 56.048 -0.053 0.000 1.426 95 H CB 1.074 30.811 29.762 -0.042 0.000 1.410 95 H HN 0.440 nan 8.280 nan 0.000 0.597 96 S N 3.176 118.616 115.700 -0.434 0.000 2.393 96 S HA -0.295 5.285 4.470 1.850 0.000 0.234 96 S C 1.700 176.213 174.600 -0.146 0.000 1.064 96 S CA 1.761 59.788 58.200 -0.287 0.000 1.088 96 S CB -0.280 62.711 63.200 -0.348 0.000 0.939 96 S HN 0.859 nan 8.310 nan 0.000 0.448 97 E N 1.977 122.189 120.200 0.019 0.000 2.268 97 E HA -0.142 5.319 4.350 1.850 0.000 0.195 97 E C 2.044 178.789 176.600 0.242 0.000 0.995 97 E CA 0.634 57.088 56.400 0.089 0.000 0.836 97 E CB -0.436 29.482 29.700 0.363 0.000 0.763 97 E HN 0.577 nan 8.360 nan 0.000 0.491 98 R N 0.819 121.441 120.500 0.203 0.000 2.073 98 R HA 0.039 5.489 4.340 1.850 0.000 0.229 98 R C 2.573 178.967 176.300 0.157 0.000 1.120 98 R CA 1.235 57.496 56.100 0.269 0.000 0.967 98 R CB -0.354 29.990 30.300 0.074 0.000 0.862 98 R HN 0.270 nan 8.270 nan 0.000 0.436 99 R N 0.364 120.867 120.500 0.005 0.000 2.115 99 R HA 0.003 5.453 4.340 1.850 0.000 0.230 99 R C 2.229 178.455 176.300 -0.124 0.000 1.111 99 R CA 1.288 57.356 56.100 -0.053 0.000 0.976 99 R CB -0.273 29.978 30.300 -0.082 0.000 0.870 99 R HN 0.150 nan 8.270 nan 0.000 0.445 100 A N 0.674 123.326 122.820 -0.279 0.000 1.861 100 A HA -0.057 5.373 4.320 1.850 0.000 0.212 100 A C 1.012 178.313 177.584 -0.471 0.000 1.199 100 A CA 0.778 52.495 52.037 -0.533 0.000 0.613 100 A CB -0.173 18.209 19.000 -1.030 0.000 0.846 100 A HN 0.336 nan 8.150 nan 0.000 0.446 101 Y N -2.942 117.291 120.300 -0.113 0.000 2.584 101 Y HA 0.362 6.021 4.550 1.848 0.000 0.254 101 Y C 0.212 175.701 175.900 -0.686 0.000 1.177 101 Y CA -0.797 57.066 58.100 -0.395 0.000 1.216 101 Y CB -0.304 37.830 38.460 -0.545 0.000 1.172 101 Y HN 0.381 nan 8.280 nan 0.000 0.529 102 Y N -0.838 119.511 120.300 0.082 0.000 2.682 102 Y HA 0.482 6.144 4.550 1.853 0.000 0.251 102 Y C 1.632 177.547 175.900 0.026 0.000 1.172 102 Y CA -0.503 57.633 58.100 0.059 0.000 1.186 102 Y CB 0.907 39.397 38.460 0.049 0.000 1.216 102 Y HN 0.157 nan 8.280 nan 0.000 0.540 103 G N 0.780 109.624 108.800 0.073 0.000 2.168 103 G HA2 -0.314 4.756 3.960 1.850 0.000 0.257 103 G HA3 -0.314 4.756 3.960 1.850 0.000 0.257 103 G C -0.071 174.856 174.900 0.044 0.000 0.997 103 G CA 0.043 45.170 45.100 0.045 0.000 0.708 103 G HN 0.471 nan 8.290 nan 0.000 0.520 104 E N 1.879 122.112 120.200 0.056 0.000 1.941 104 E HA 0.364 5.824 4.350 1.850 0.000 0.275 104 E C 1.204 177.805 176.600 0.002 0.000 1.113 104 E CA 0.312 56.730 56.400 0.031 0.000 0.878 104 E CB 0.422 30.145 29.700 0.039 0.000 1.070 104 E HN 0.519 nan 8.360 nan 0.000 0.399 105 T N 0.514 115.066 114.554 -0.003 0.000 2.754 105 T HA 0.090 5.550 4.350 1.850 0.000 0.286 105 T C 1.213 175.902 174.700 -0.019 0.000 0.997 105 T CA -0.695 61.397 62.100 -0.013 0.000 0.982 105 T CB 0.776 69.639 68.868 -0.008 0.000 1.027 105 T HN 0.151 nan 8.240 nan 0.000 0.529 106 N N 0.811 119.497 118.700 -0.023 0.000 2.061 106 N HA -0.115 5.736 4.740 1.850 0.000 0.193 106 N C 1.806 177.300 175.510 -0.026 0.000 1.030 106 N CA 1.630 54.663 53.050 -0.029 0.000 0.856 106 N CB -0.574 37.896 38.487 -0.029 0.000 1.023 106 N HN 0.713 nan 8.380 nan 0.000 0.424 107 E N 0.508 120.697 120.200 -0.018 0.000 2.072 107 E HA 0.006 5.466 4.350 1.850 0.000 0.191 107 E C 2.082 178.671 176.600 -0.018 0.000 0.985 107 E CA 0.480 56.871 56.400 -0.015 0.000 0.801 107 E CB -0.169 29.526 29.700 -0.008 0.000 0.750 107 E HN 0.382 nan 8.360 nan 0.000 0.452 108 I N 0.461 121.021 120.570 -0.016 0.000 2.226 108 I HA -0.236 5.045 4.170 1.850 0.000 0.245 108 I C 2.470 178.570 176.117 -0.027 0.000 1.100 108 I CA 1.043 62.333 61.300 -0.017 0.000 1.374 108 I CB -0.402 37.593 38.000 -0.007 0.000 1.057 108 I HN 0.124 nan 8.210 nan 0.000 0.413 109 V N 0.905 120.801 119.914 -0.030 0.000 2.358 109 V HA -0.214 5.016 4.120 1.850 0.000 0.246 109 V C 2.599 178.661 176.094 -0.053 0.000 1.047 109 V CA 1.916 64.191 62.300 -0.041 0.000 1.035 109 V CB -0.560 31.239 31.823 -0.040 0.000 0.658 109 V HN 0.347 nan 8.190 nan 0.000 0.452 110 A N 0.081 122.872 122.820 -0.048 0.000 1.883 110 A HA -0.260 5.170 4.320 1.850 0.000 0.217 110 A C 1.976 179.525 177.584 -0.059 0.000 1.186 110 A CA 2.205 54.209 52.037 -0.056 0.000 0.624 110 A CB -1.004 17.973 19.000 -0.037 0.000 0.822 110 A HN 0.632 nan 8.150 nan 0.000 0.444 111 D N -0.351 120.022 120.400 -0.045 0.000 2.117 111 D HA -0.114 5.637 4.640 1.850 0.000 0.197 111 D C 1.973 178.240 176.300 -0.054 0.000 0.987 111 D CA 1.370 55.345 54.000 -0.042 0.000 0.829 111 D CB -0.233 40.549 40.800 -0.030 0.000 0.961 111 D HN 0.521 nan 8.370 nan 0.000 0.460 112 K N 0.274 120.638 120.400 -0.060 0.000 2.057 112 K HA -0.047 5.383 4.320 1.850 0.000 0.206 112 K C 2.204 178.745 176.600 -0.098 0.000 1.050 112 K CA 0.473 56.714 56.287 -0.077 0.000 0.935 112 K CB -0.062 32.393 32.500 -0.075 0.000 0.715 112 K HN -0.014 nan 8.250 nan 0.000 0.439 113 V N 1.572 121.428 119.914 -0.098 0.000 2.295 113 V HA -0.280 4.950 4.120 1.850 0.000 0.246 113 V C 2.379 178.403 176.094 -0.118 0.000 1.049 113 V CA 2.144 64.373 62.300 -0.118 0.000 1.024 113 V CB -0.674 31.070 31.823 -0.132 0.000 0.648 113 V HN 0.369 nan 8.190 nan 0.000 0.447 114 A N -0.173 122.585 122.820 -0.103 0.000 1.902 114 A HA -0.080 5.350 4.320 1.850 0.000 0.217 114 A C 2.390 179.936 177.584 -0.063 0.000 1.181 114 A CA 1.972 53.957 52.037 -0.088 0.000 0.623 114 A CB -0.730 18.228 19.000 -0.070 0.000 0.818 114 A HN 0.578 nan 8.150 nan 0.000 0.443 115 A N -0.327 122.457 122.820 -0.060 0.000 1.969 115 A HA 0.231 5.662 4.320 1.850 0.000 0.218 115 A C 2.417 179.977 177.584 -0.040 0.000 1.169 115 A CA 1.826 53.836 52.037 -0.045 0.000 0.635 115 A CB -0.769 18.201 19.000 -0.049 0.000 0.810 115 A HN 0.947 nan 8.150 nan 0.000 0.445 116 A N -0.563 122.208 122.820 -0.080 0.000 1.897 116 A HA 0.064 5.495 4.320 1.850 0.000 0.215 116 A C 2.187 179.811 177.584 0.066 0.000 1.181 116 A CA 1.542 53.526 52.037 -0.089 0.000 0.620 116 A CB -0.860 18.002 19.000 -0.231 0.000 0.821 116 A HN 0.336 nan 8.150 nan 0.000 0.443 117 V N 0.104 120.013 119.914 -0.010 0.000 2.332 117 V HA -0.278 4.952 4.120 1.850 0.000 0.248 117 V C 3.029 179.128 176.094 0.008 0.000 1.055 117 V CA 1.958 64.249 62.300 -0.015 0.000 1.038 117 V CB -1.191 30.581 31.823 -0.083 0.000 0.651 117 V HN 0.602 nan 8.190 nan 0.000 0.450 118 A N -0.367 122.456 122.820 0.005 0.000 2.070 118 A HA -0.154 5.276 4.320 1.850 0.000 0.220 118 A C 2.132 179.737 177.584 0.036 0.000 1.159 118 A CA 1.915 53.957 52.037 0.009 0.000 0.656 118 A CB -0.411 18.590 19.000 0.002 0.000 0.800 118 A HN 0.554 nan 8.150 nan 0.000 0.453 119 S N -1.033 114.724 115.700 0.095 0.000 2.614 119 S HA 0.406 5.986 4.470 1.850 0.000 0.230 119 S C 1.137 175.778 174.600 0.068 0.000 0.952 119 S CA 0.417 58.696 58.200 0.132 0.000 0.949 119 S CB -0.087 63.265 63.200 0.253 0.000 0.786 119 S HN 1.591 nan 8.310 nan 0.000 0.478 120 G N 1.278 110.088 108.800 0.016 0.000 2.198 120 G HA2 -0.276 4.795 3.960 1.850 0.000 0.257 120 G HA3 -0.276 4.795 3.960 1.850 0.000 0.257 120 G C -0.133 174.655 174.900 -0.188 0.000 1.042 120 G CA -0.287 44.759 45.100 -0.089 0.000 0.791 120 G HN 0.454 nan 8.290 nan 0.000 0.502 121 F N -0.324 119.551 119.950 -0.124 0.000 2.378 121 F HA 0.724 6.359 4.527 1.846 0.000 0.325 121 F C 1.011 176.640 175.800 -0.286 0.000 1.097 121 F CA -0.737 57.162 58.000 -0.170 0.000 1.079 121 F CB 1.123 40.053 39.000 -0.117 0.000 1.240 121 F HN -0.044 nan 8.300 nan 0.000 0.519 122 M N 3.139 122.579 119.600 -0.268 0.000 2.180 122 M HA 0.363 5.953 4.480 1.850 0.000 0.350 122 M C -1.068 175.014 176.300 -0.363 0.000 1.125 122 M CA -0.521 54.403 55.300 -0.626 0.000 1.031 122 M CB 1.321 32.938 32.600 -1.639 0.000 1.623 122 M HN 0.155 nan 8.290 nan 0.000 0.451 123 V N 5.370 125.144 119.914 -0.233 0.000 2.628 123 V HA 0.529 5.759 4.120 1.850 0.000 0.306 123 V C -0.059 176.022 176.094 -0.021 0.000 1.045 123 V CA -0.647 61.603 62.300 -0.084 0.000 0.905 123 V CB 2.449 34.212 31.823 -0.100 0.000 0.997 123 V HN 0.675 nan 8.190 nan 0.000 0.436 124 I N 4.082 124.689 120.570 0.061 0.000 2.388 124 I HA 0.541 5.821 4.170 1.850 0.000 0.281 124 I C 0.384 176.525 176.117 0.040 0.000 1.046 124 I CA -0.379 60.974 61.300 0.090 0.000 1.187 124 I CB 1.338 39.434 38.000 0.160 0.000 1.351 124 I HN 0.665 nan 8.210 nan 0.000 0.472 125 A N 6.002 128.829 122.820 0.010 0.000 2.276 125 A HA 0.527 5.958 4.320 1.850 0.000 0.300 125 A C -0.180 177.405 177.584 0.001 0.000 1.235 125 A CA -0.331 51.699 52.037 -0.012 0.000 0.867 125 A CB 0.237 19.207 19.000 -0.051 0.000 1.137 125 A HN 0.771 nan 8.150 nan 0.000 0.527 126 C N 3.524 122.822 119.300 -0.004 0.000 2.401 126 C HA 0.738 6.308 4.460 1.850 0.000 0.365 126 C C 0.536 175.490 174.990 -0.061 0.000 1.250 126 C CA -0.492 58.507 59.018 -0.031 0.000 2.131 126 C CB -0.773 26.944 27.740 -0.039 0.000 2.445 126 C HN 0.774 nan 8.230 nan 0.000 0.550 127 I N 0.160 120.693 120.570 -0.062 0.000 3.174 127 I HA 1.026 6.306 4.170 1.850 0.000 0.313 127 I C -0.196 175.885 176.117 -0.060 0.000 1.155 127 I CA -0.581 60.695 61.300 -0.041 0.000 0.977 127 I CB 2.260 40.263 38.000 0.005 0.000 1.248 127 I HN 0.872 nan 8.210 nan 0.000 0.453 128 G N 2.105 110.895 108.800 -0.017 0.000 2.318 128 G HA2 0.219 5.290 3.960 1.850 0.000 0.302 128 G HA3 0.219 5.290 3.960 1.850 0.000 0.302 128 G C -1.568 173.317 174.900 -0.025 0.000 1.633 128 G CA -0.616 44.457 45.100 -0.046 0.000 0.965 128 G HN 1.048 nan 8.290 nan 0.000 0.698 129 E N 0.362 120.604 120.200 0.070 0.000 2.345 129 E HA 0.626 6.086 4.350 1.850 0.000 0.259 129 E C 0.536 177.202 176.600 0.109 0.000 1.117 129 E CA 0.158 56.623 56.400 0.107 0.000 0.913 129 E CB 1.186 31.011 29.700 0.209 0.000 1.057 129 E HN 0.889 nan 8.360 nan 0.000 0.432 130 T N -0.710 113.930 114.554 0.144 0.000 2.881 130 T HA 0.187 5.647 4.350 1.850 0.000 0.278 130 T C 1.235 176.140 174.700 0.343 0.000 0.982 130 T CA -0.668 61.547 62.100 0.191 0.000 0.989 130 T CB 0.883 69.809 68.868 0.097 0.000 1.058 130 T HN 0.418 nan 8.240 nan 0.000 0.529 131 L N 1.312 122.745 121.223 0.350 0.000 2.042 131 L HA -0.101 5.349 4.340 1.850 0.000 0.210 131 L C 2.837 179.739 176.870 0.052 0.000 1.076 131 L CA 1.881 56.815 54.840 0.156 0.000 0.749 131 L CB -1.151 40.959 42.059 0.084 0.000 0.893 131 L HN 0.878 nan 8.230 nan 0.000 0.432 132 Q N -0.792 119.049 119.800 0.069 0.000 2.061 132 Q HA -0.257 5.194 4.340 1.850 0.000 0.204 132 Q C 2.091 178.118 176.000 0.045 0.000 0.984 132 Q CA 2.054 57.881 55.803 0.040 0.000 0.846 132 Q CB -0.476 28.285 28.738 0.038 0.000 0.902 132 Q HN 0.566 nan 8.270 nan 0.000 0.421 133 E N 0.483 120.727 120.200 0.074 0.000 2.110 133 E HA -0.196 5.264 4.350 1.850 0.000 0.193 133 E C 2.010 178.658 176.600 0.081 0.000 0.988 133 E CA 1.010 57.454 56.400 0.074 0.000 0.804 133 E CB 0.013 29.764 29.700 0.085 0.000 0.745 133 E HN 0.151 nan 8.360 nan 0.000 0.458 134 R N 1.378 121.942 120.500 0.108 0.000 2.075 134 R HA -0.122 5.329 4.340 1.850 0.000 0.232 134 R C 1.666 177.963 176.300 -0.004 0.000 1.126 134 R CA 1.658 57.808 56.100 0.083 0.000 0.963 134 R CB -0.070 30.300 30.300 0.115 0.000 0.858 134 R HN 0.125 nan 8.270 nan 0.000 0.435 135 E N -0.317 119.864 120.200 -0.032 0.000 2.072 135 E HA -0.068 5.393 4.350 1.850 0.000 0.191 135 E C 1.525 178.117 176.600 -0.014 0.000 0.985 135 E CA 1.493 57.868 56.400 -0.042 0.000 0.801 135 E CB 0.065 29.737 29.700 -0.047 0.000 0.750 135 E HN 0.295 nan 8.360 nan 0.000 0.452 136 S N -0.119 115.582 115.700 0.003 0.000 2.595 136 S HA 0.013 5.593 4.470 1.850 0.000 0.235 136 S C 1.287 175.895 174.600 0.014 0.000 0.974 136 S CA 0.574 58.780 58.200 0.009 0.000 0.942 136 S CB -0.059 63.151 63.200 0.016 0.000 0.766 136 S HN 0.520 nan 8.310 nan 0.000 0.536 137 G N 1.842 110.652 108.800 0.016 0.000 2.283 137 G HA2 -0.306 4.764 3.960 1.850 0.000 0.280 137 G HA3 -0.306 4.764 3.960 1.850 0.000 0.280 137 G C 0.570 175.488 174.900 0.029 0.000 1.029 137 G CA 0.255 45.368 45.100 0.022 0.000 0.840 137 G HN 0.494 nan 8.290 nan 0.000 0.505 138 R N -0.857 119.666 120.500 0.038 0.000 2.432 138 R HA 0.139 5.589 4.340 1.850 0.000 0.260 138 R C 2.269 178.599 176.300 0.050 0.000 0.935 138 R CA 0.603 56.726 56.100 0.038 0.000 1.080 138 R CB -0.007 30.312 30.300 0.033 0.000 1.155 138 R HN 0.389 nan 8.270 nan 0.000 0.531 139 T N 1.195 115.792 114.554 0.072 0.000 2.597 139 T HA -0.265 5.195 4.350 1.850 0.000 0.267 139 T C 1.945 176.677 174.700 0.053 0.000 1.053 139 T CA 2.017 64.175 62.100 0.097 0.000 1.165 139 T CB -0.175 68.776 68.868 0.138 0.000 0.863 139 T HN 0.383 nan 8.240 nan 0.000 0.427 140 A N 0.850 123.689 122.820 0.031 0.000 1.883 140 A HA -0.093 5.337 4.320 1.850 0.000 0.217 140 A C 2.640 180.214 177.584 -0.016 0.000 1.186 140 A CA 2.031 54.068 52.037 0.000 0.000 0.624 140 A CB -1.259 17.746 19.000 0.008 0.000 0.822 140 A HN 0.413 nan 8.150 nan 0.000 0.444 141 V N -0.393 119.520 119.914 -0.001 0.000 2.343 141 V HA -0.184 5.046 4.120 1.850 0.000 0.247 141 V C 2.275 178.353 176.094 -0.027 0.000 1.051 141 V CA 2.573 64.865 62.300 -0.012 0.000 1.036 141 V CB -0.619 31.205 31.823 0.003 0.000 0.654 141 V HN 0.292 nan 8.190 nan 0.000 0.451 142 V N -0.060 119.850 119.914 -0.006 0.000 2.287 142 V HA -0.223 5.007 4.120 1.850 0.000 0.248 142 V C 2.620 178.693 176.094 -0.034 0.000 1.053 142 V CA 2.314 64.610 62.300 -0.007 0.000 1.027 142 V CB -0.516 31.323 31.823 0.027 0.000 0.646 142 V HN 0.480 nan 8.190 nan 0.000 0.447 143 V N -0.421 119.475 119.914 -0.031 0.000 2.358 143 V HA -0.216 5.014 4.120 1.850 0.000 0.246 143 V C 2.210 178.200 176.094 -0.172 0.000 1.047 143 V CA 1.883 64.144 62.300 -0.065 0.000 1.035 143 V CB -0.366 31.426 31.823 -0.052 0.000 0.658 143 V HN 0.453 nan 8.190 nan 0.000 0.452 144 L N -0.740 120.362 121.223 -0.201 0.000 2.156 144 L HA -0.122 5.328 4.340 1.850 0.000 0.208 144 L C 2.550 179.210 176.870 -0.349 0.000 1.095 144 L CA 1.596 56.211 54.840 -0.375 0.000 0.770 144 L CB -0.920 40.954 42.059 -0.309 0.000 0.914 144 L HN 0.339 nan 8.230 nan 0.000 0.439 145 T N -0.725 113.720 114.554 -0.183 0.000 2.746 145 T HA -0.208 5.252 4.350 1.850 0.000 0.267 145 T C 1.911 176.533 174.700 -0.130 0.000 1.039 145 T CA 1.295 63.321 62.100 -0.123 0.000 1.142 145 T CB -0.124 68.707 68.868 -0.062 0.000 0.866 145 T HN 0.390 nan 8.240 nan 0.000 0.444 146 Q N 0.015 119.739 119.800 -0.126 0.000 2.079 146 Q HA 0.013 5.464 4.340 1.850 0.000 0.200 146 Q C 2.361 178.282 176.000 -0.132 0.000 0.974 146 Q CA 1.128 56.870 55.803 -0.103 0.000 0.840 146 Q CB -0.292 28.401 28.738 -0.075 0.000 0.898 146 Q HN 0.440 nan 8.270 nan 0.000 0.430 147 I N 0.609 121.047 120.570 -0.220 0.000 2.286 147 I HA -0.188 5.092 4.170 1.850 0.000 0.245 147 I C 2.100 178.050 176.117 -0.278 0.000 1.104 147 I CA 1.203 62.353 61.300 -0.249 0.000 1.397 147 I CB -0.232 37.541 38.000 -0.377 0.000 1.072 147 I HN 0.108 nan 8.210 nan 0.000 0.417 148 A N 0.644 123.206 122.820 -0.429 0.000 1.940 148 A HA -0.180 5.251 4.320 1.850 0.000 0.219 148 A C 2.473 180.073 177.584 0.026 0.000 1.176 148 A CA 1.877 53.809 52.037 -0.174 0.000 0.631 148 A CB -1.324 17.623 19.000 -0.088 0.000 0.814 148 A HN 0.561 nan 8.150 nan 0.000 0.446 149 A N -0.626 122.179 122.820 -0.025 0.000 2.015 149 A HA -0.004 5.426 4.320 1.850 0.000 0.219 149 A C 2.085 179.673 177.584 0.006 0.000 1.163 149 A CA 1.380 53.417 52.037 0.002 0.000 0.646 149 A CB -0.482 18.506 19.000 -0.021 0.000 0.806 149 A HN 0.513 nan 8.150 nan 0.000 0.448 150 I N -0.534 120.032 120.570 -0.007 0.000 2.162 150 I HA -0.206 5.075 4.170 1.850 0.000 0.238 150 I C 2.924 179.050 176.117 0.016 0.000 1.076 150 I CA 0.993 62.275 61.300 -0.031 0.000 1.353 150 I CB -0.276 37.684 38.000 -0.066 0.000 1.063 150 I HN 0.320 nan 8.210 nan 0.000 0.408 151 A N 0.219 123.151 122.820 0.187 0.000 2.032 151 A HA -0.277 5.153 4.320 1.850 0.000 0.221 151 A C 2.236 179.976 177.584 0.259 0.000 1.165 151 A CA 1.724 54.003 52.037 0.404 0.000 0.645 151 A CB -0.574 18.890 19.000 0.774 0.000 0.807 151 A HN 0.334 nan 8.150 nan 0.000 0.453 152 K N -0.738 119.763 120.400 0.168 0.000 2.209 152 K HA -0.097 5.333 4.320 1.850 0.000 0.204 152 K C 1.287 177.929 176.600 0.071 0.000 1.048 152 K CA 1.508 57.866 56.287 0.118 0.000 0.940 152 K CB -0.029 32.522 32.500 0.084 0.000 0.729 152 K HN 0.413 nan 8.250 nan 0.000 0.451 153 K N -0.296 120.123 120.400 0.033 0.000 2.358 153 K HA 0.215 5.645 4.320 1.850 0.000 0.200 153 K C -0.276 176.307 176.600 -0.028 0.000 1.030 153 K CA -0.066 56.220 56.287 -0.002 0.000 1.097 153 K CB 0.619 33.106 32.500 -0.023 0.000 0.862 153 K HN -0.029 nan 8.250 nan 0.000 0.534 154 L N 0.885 122.092 121.223 -0.026 0.000 2.334 154 L HA 0.438 5.888 4.340 1.850 0.000 0.270 154 L C -0.011 176.895 176.870 0.060 0.000 1.018 154 L CA -1.124 53.672 54.840 -0.074 0.000 0.811 154 L CB 1.267 43.127 42.059 -0.333 0.000 1.271 154 L HN -0.110 nan 8.230 nan 0.000 0.443 155 K N 0.789 121.225 120.400 0.060 0.000 2.221 155 K HA 0.248 5.678 4.320 1.850 0.000 0.243 155 K C 0.331 177.066 176.600 0.224 0.000 0.968 155 K CA -0.763 55.599 56.287 0.125 0.000 0.846 155 K CB 2.242 34.783 32.500 0.068 0.000 1.141 155 K HN 0.411 nan 8.250 nan 0.000 0.434 156 K N 1.413 121.952 120.400 0.231 0.000 2.127 156 K HA -0.281 5.150 4.320 1.850 0.000 0.212 156 K C 1.608 178.360 176.600 0.252 0.000 1.050 156 K CA 2.272 58.712 56.287 0.255 0.000 0.929 156 K CB -0.140 32.417 32.500 0.095 0.000 0.715 156 K HN 0.648 nan 8.250 nan 0.000 0.457 157 A N 1.050 123.957 122.820 0.145 0.000 2.015 157 A HA -0.157 5.273 4.320 1.850 0.000 0.219 157 A C 1.522 179.164 177.584 0.097 0.000 1.163 157 A CA 1.801 53.899 52.037 0.102 0.000 0.646 157 A CB -0.383 18.648 19.000 0.053 0.000 0.806 157 A HN 0.457 nan 8.150 nan 0.000 0.448 158 D N -0.989 119.457 120.400 0.075 0.000 2.219 158 D HA -0.162 5.588 4.640 1.850 0.000 0.205 158 D C 1.328 177.595 176.300 -0.055 0.000 0.970 158 D CA 0.796 54.775 54.000 -0.035 0.000 0.851 158 D CB -0.394 40.330 40.800 -0.125 0.000 0.943 158 D HN 0.758 nan 8.370 nan 0.000 0.488 159 W N 1.740 123.038 121.300 -0.004 0.000 2.424 159 W HA -0.031 5.740 4.660 1.852 0.000 0.264 159 W C 2.366 178.877 176.519 -0.013 0.000 1.229 159 W CA 0.772 58.117 57.345 -0.000 0.000 1.208 159 W CB -0.272 29.196 29.460 0.013 0.000 1.127 159 W HN -0.048 nan 8.180 nan 0.000 0.588 160 A N -0.009 122.906 122.820 0.157 0.000 2.168 160 A HA -0.097 5.334 4.320 1.850 0.000 0.215 160 A C 1.764 179.348 177.584 0.001 0.000 1.152 160 A CA 1.036 53.120 52.037 0.078 0.000 0.716 160 A CB -0.327 18.700 19.000 0.045 0.000 0.794 160 A HN 0.322 nan 8.150 nan 0.000 0.465 161 K N -0.635 119.739 120.400 -0.044 0.000 2.358 161 K HA 0.255 5.686 4.320 1.850 0.000 0.197 161 K C -0.538 175.970 176.600 -0.154 0.000 1.025 161 K CA -0.061 56.148 56.287 -0.130 0.000 1.104 161 K CB 0.851 33.268 32.500 -0.138 0.000 0.855 161 K HN 0.272 nan 8.250 nan 0.000 0.531 162 V N 1.504 121.364 119.914 -0.091 0.000 2.612 162 V HA 0.339 5.570 4.120 1.850 0.000 0.301 162 V C -0.172 175.938 176.094 0.026 0.000 1.046 162 V CA -0.950 61.299 62.300 -0.084 0.000 0.946 162 V CB 2.013 33.715 31.823 -0.202 0.000 1.003 162 V HN -0.230 nan 8.190 nan 0.000 0.459 163 V N 4.758 124.691 119.914 0.033 0.000 2.577 163 V HA 0.466 5.697 4.120 1.850 0.000 0.303 163 V C -0.586 175.562 176.094 0.089 0.000 1.042 163 V CA -0.510 61.848 62.300 0.097 0.000 0.872 163 V CB 1.953 33.861 31.823 0.142 0.000 0.998 163 V HN 0.598 nan 8.190 nan 0.000 0.423 164 I N 3.920 124.554 120.570 0.105 0.000 2.331 164 I HA 0.576 5.856 4.170 1.850 0.000 0.292 164 I C 0.566 176.715 176.117 0.053 0.000 0.998 164 I CA -0.246 61.100 61.300 0.077 0.000 1.267 164 I CB 1.467 39.521 38.000 0.089 0.000 1.386 164 I HN 0.734 nan 8.210 nan 0.000 0.476 165 A N 7.533 130.377 122.820 0.040 0.000 2.273 165 A HA 0.359 5.789 4.320 1.850 0.000 0.320 165 A C -0.946 176.632 177.584 -0.009 0.000 1.358 165 A CA -0.487 51.566 52.037 0.026 0.000 0.910 165 A CB 0.143 19.163 19.000 0.033 0.000 1.159 165 A HN 0.556 nan 8.150 nan 0.000 0.526 166 Y N 2.328 122.539 120.300 -0.149 0.000 2.383 166 Y HA 0.469 6.130 4.550 1.852 0.000 0.344 166 Y C -0.204 175.584 175.900 -0.187 0.000 0.986 166 Y CA -0.452 57.547 58.100 -0.168 0.000 1.175 166 Y CB 0.711 39.023 38.460 -0.246 0.000 1.152 166 Y HN 0.666 nan 8.280 nan 0.000 0.511 167 E N 8.820 128.502 120.200 -0.863 0.000 2.325 167 E HA 0.249 5.709 4.350 1.850 0.000 0.248 167 E C -2.808 173.250 176.600 -0.903 0.000 0.912 167 E CA -2.338 53.531 56.400 -0.886 0.000 0.782 167 E CB 1.349 30.716 29.700 -0.554 0.000 1.264 167 E HN 0.469 nan 8.360 nan 0.000 0.417 168 P HA -0.051 nan 4.420 nan 0.000 0.267 168 P C 1.103 177.866 177.300 -0.896 0.000 1.209 168 P CA -0.008 62.471 63.100 -1.037 0.000 0.763 168 P CB 0.874 31.557 31.700 -1.694 0.000 0.816 169 V N 3.998 123.578 119.914 -0.557 0.000 2.392 169 V HA -0.207 5.023 4.120 1.850 0.000 0.249 169 V C 1.984 177.943 176.094 -0.225 0.000 1.059 169 V CA 1.752 63.859 62.300 -0.321 0.000 1.051 169 V CB -1.424 30.308 31.823 -0.151 0.000 0.658 169 V HN 0.707 nan 8.190 nan 0.000 0.455 170 W N 0.532 121.815 121.300 -0.028 0.000 2.721 170 W HA 0.240 6.012 4.660 1.853 0.000 0.245 170 W C 1.766 178.295 176.519 0.016 0.000 1.276 170 W CA 0.714 58.061 57.345 0.003 0.000 1.342 170 W CB -0.678 28.794 29.460 0.020 0.000 1.135 170 W HN 0.322 nan 8.180 nan 0.000 0.654 171 A N 0.842 123.454 122.820 -0.346 0.000 2.252 171 A HA 0.250 5.680 4.320 1.850 0.000 0.213 171 A C 0.880 178.399 177.584 -0.108 0.000 1.188 171 A CA -0.261 51.667 52.037 -0.181 0.000 0.863 171 A CB -0.417 18.334 19.000 -0.416 0.000 0.893 171 A HN 0.168 nan 8.150 nan 0.000 0.495 172 I N 1.085 121.566 120.570 -0.148 0.000 2.389 172 I HA 0.281 5.561 4.170 1.850 0.000 0.295 172 I C 1.481 177.602 176.117 0.007 0.000 1.117 172 I CA 0.880 62.130 61.300 -0.083 0.000 1.317 172 I CB -0.004 37.921 38.000 -0.125 0.000 1.431 172 I HN 0.437 nan 8.210 nan 0.000 0.521 173 G N 4.276 113.096 108.800 0.034 0.000 2.184 173 G HA2 -0.358 4.713 3.960 1.850 0.000 0.264 173 G HA3 -0.358 4.713 3.960 1.850 0.000 0.264 173 G C 0.911 175.849 174.900 0.064 0.000 0.975 173 G CA 0.786 45.920 45.100 0.056 0.000 0.642 173 G HN 0.643 nan 8.290 nan 0.000 0.536 174 T N -2.704 111.894 114.554 0.073 0.000 3.035 174 T HA 0.406 5.866 4.350 1.850 0.000 0.259 174 T C 2.558 177.314 174.700 0.093 0.000 1.078 174 T CA 1.806 63.962 62.100 0.092 0.000 1.132 174 T CB 0.178 69.124 68.868 0.130 0.000 0.900 174 T HN 2.183 nan 8.240 nan 0.000 0.480 175 G N 1.296 110.152 108.800 0.094 0.000 2.175 175 G HA2 -0.247 4.824 3.960 1.850 0.000 0.244 175 G HA3 -0.247 4.824 3.960 1.850 0.000 0.244 175 G C 0.091 175.059 174.900 0.113 0.000 0.982 175 G CA 0.169 45.322 45.100 0.089 0.000 0.641 175 G HN 0.730 nan 8.290 nan 0.000 0.527 176 K N 1.156 121.648 120.400 0.155 0.000 2.356 176 K HA 0.586 6.016 4.320 1.850 0.000 0.243 176 K C 0.308 177.083 176.600 0.291 0.000 1.072 176 K CA -0.498 55.919 56.287 0.216 0.000 1.014 176 K CB 0.893 33.547 32.500 0.256 0.000 1.523 176 K HN 0.163 nan 8.250 nan 0.000 0.455 177 V N 2.899 122.951 119.914 0.230 0.000 2.881 177 V HA 0.417 5.647 4.120 1.850 0.000 0.303 177 V C -0.013 176.263 176.094 0.303 0.000 1.070 177 V CA -0.324 62.123 62.300 0.245 0.000 1.074 177 V CB 1.160 33.081 31.823 0.164 0.000 1.012 177 V HN 0.816 nan 8.190 nan 0.000 0.482 178 A N 4.410 127.413 122.820 0.305 0.000 2.425 178 A HA 0.527 5.958 4.320 1.850 0.000 0.249 178 A C 0.638 178.288 177.584 0.109 0.000 1.084 178 A CA 0.376 52.608 52.037 0.326 0.000 0.781 178 A CB 0.080 19.280 19.000 0.334 0.000 1.019 178 A HN 1.313 nan 8.150 nan 0.000 0.490 179 T N 0.346 114.981 114.554 0.135 0.000 2.802 179 T HA 0.300 5.761 4.350 1.850 0.000 0.305 179 T C -1.780 172.914 174.700 -0.010 0.000 1.053 179 T CA -0.882 61.247 62.100 0.048 0.000 1.058 179 T CB 0.373 69.273 68.868 0.054 0.000 0.988 179 T HN 0.347 nan 8.240 nan 0.000 0.539 180 P HA -0.031 nan 4.420 nan 0.000 0.218 180 P C 1.500 178.773 177.300 -0.045 0.000 1.149 180 P CA 0.923 63.980 63.100 -0.072 0.000 0.817 180 P CB 0.022 31.691 31.700 -0.052 0.000 0.785 181 Q N -0.495 119.301 119.800 -0.006 0.000 2.172 181 Q HA -0.130 5.320 4.340 1.850 0.000 0.200 181 Q C 2.292 178.315 176.000 0.039 0.000 0.964 181 Q CA 1.420 57.229 55.803 0.009 0.000 0.855 181 Q CB -0.733 28.015 28.738 0.015 0.000 0.918 181 Q HN 0.430 nan 8.270 nan 0.000 0.444 182 Q N -0.119 119.728 119.800 0.080 0.000 2.016 182 Q HA -0.098 5.353 4.340 1.850 0.000 0.200 182 Q C 2.185 178.293 176.000 0.179 0.000 0.978 182 Q CA 1.289 57.189 55.803 0.162 0.000 0.833 182 Q CB -0.426 28.477 28.738 0.275 0.000 0.895 182 Q HN 0.390 nan 8.270 nan 0.000 0.427 183 A N 1.651 124.549 122.820 0.131 0.000 1.859 183 A HA -0.339 5.091 4.320 1.850 0.000 0.217 183 A C 2.180 179.778 177.584 0.023 0.000 1.198 183 A CA 2.157 54.271 52.037 0.129 0.000 0.629 183 A CB -0.881 17.991 19.000 -0.212 0.000 0.830 183 A HN 0.365 nan 8.150 nan 0.000 0.446 184 Q N 0.106 119.859 119.800 -0.078 0.000 2.135 184 Q HA -0.230 5.221 4.340 1.850 0.000 0.204 184 Q C 1.920 177.926 176.000 0.010 0.000 0.981 184 Q CA 2.505 58.266 55.803 -0.069 0.000 0.856 184 Q CB -0.417 28.279 28.738 -0.070 0.000 0.902 184 Q HN 0.807 nan 8.270 nan 0.000 0.425 185 E N -0.984 119.230 120.200 0.024 0.000 2.072 185 E HA -0.178 5.283 4.350 1.850 0.000 0.191 185 E C 1.743 178.342 176.600 -0.002 0.000 0.985 185 E CA 1.047 57.460 56.400 0.022 0.000 0.801 185 E CB -0.298 29.423 29.700 0.035 0.000 0.750 185 E HN 0.443 nan 8.360 nan 0.000 0.452 186 A N 1.133 123.940 122.820 -0.023 0.000 1.855 186 A HA -0.189 5.241 4.320 1.850 0.000 0.215 186 A C 1.993 179.468 177.584 -0.181 0.000 1.191 186 A CA 1.642 53.533 52.037 -0.242 0.000 0.613 186 A CB -1.068 17.520 19.000 -0.686 0.000 0.829 186 A HN 0.450 nan 8.150 nan 0.000 0.442 187 H N -0.648 118.307 119.070 -0.191 0.000 2.352 187 H HA -0.105 5.561 4.556 1.850 0.000 0.299 187 H C 2.532 177.826 175.328 -0.057 0.000 1.097 187 H CA 1.035 57.031 56.048 -0.086 0.000 1.311 187 H CB -0.073 29.687 29.762 -0.002 0.000 1.377 187 H HN 0.565 nan 8.280 nan 0.000 0.504 188 A N 1.262 124.130 122.820 0.080 0.000 1.933 188 A HA -0.139 5.291 4.320 1.850 0.000 0.218 188 A C 2.436 180.034 177.584 0.023 0.000 1.175 188 A CA 1.153 53.212 52.037 0.038 0.000 0.628 188 A CB -0.641 18.371 19.000 0.021 0.000 0.814 188 A HN 0.301 nan 8.150 nan 0.000 0.444 189 L N 0.010 121.234 121.223 0.002 0.000 1.994 189 L HA -0.129 5.321 4.340 1.850 0.000 0.208 189 L C 2.263 179.154 176.870 0.035 0.000 1.071 189 L CA 1.907 56.751 54.840 0.007 0.000 0.745 189 L CB -0.387 41.653 42.059 -0.032 0.000 0.892 189 L HN 0.431 nan 8.230 nan 0.000 0.431 190 I N -0.650 119.909 120.570 -0.019 0.000 2.163 190 I HA -0.335 4.945 4.170 1.850 0.000 0.243 190 I C 2.779 178.953 176.117 0.096 0.000 1.085 190 I CA 1.695 62.998 61.300 0.004 0.000 1.347 190 I CB -0.418 37.535 38.000 -0.079 0.000 1.044 190 I HN 0.292 nan 8.210 nan 0.000 0.408 191 R N 0.916 121.448 120.500 0.053 0.000 2.081 191 R HA -0.171 5.279 4.340 1.850 0.000 0.235 191 R C 2.603 178.928 176.300 0.041 0.000 1.131 191 R CA 1.958 58.084 56.100 0.042 0.000 0.960 191 R CB -0.139 30.176 30.300 0.025 0.000 0.856 191 R HN 0.493 nan 8.270 nan 0.000 0.436 192 S N -0.679 115.053 115.700 0.054 0.000 2.382 192 S HA -0.204 5.376 4.470 1.850 0.000 0.228 192 S C 1.745 176.379 174.600 0.057 0.000 1.027 192 S CA 0.991 59.212 58.200 0.035 0.000 0.991 192 S CB -0.796 62.423 63.200 0.031 0.000 0.823 192 S HN 0.647 nan 8.310 nan 0.000 0.469 193 W N 2.361 123.623 121.300 -0.064 0.000 2.358 193 W HA -0.074 5.697 4.660 1.851 0.000 0.303 193 W C 1.983 178.442 176.519 -0.101 0.000 1.208 193 W CA 1.304 58.611 57.345 -0.063 0.000 1.274 193 W CB -0.343 29.092 29.460 -0.042 0.000 1.138 193 W HN 0.094 nan 8.180 nan 0.000 0.515 194 V N 0.196 120.241 119.914 0.219 0.000 2.261 194 V HA -0.358 4.873 4.120 1.850 0.000 0.246 194 V C 2.483 178.395 176.094 -0.304 0.000 1.047 194 V CA 2.275 64.526 62.300 -0.081 0.000 1.015 194 V CB -1.550 30.216 31.823 -0.095 0.000 0.642 194 V HN 0.350 nan 8.190 nan 0.000 0.446 195 S N 0.354 115.940 115.700 -0.190 0.000 2.383 195 S HA -0.220 5.360 4.470 1.850 0.000 0.229 195 S C 2.205 176.663 174.600 -0.236 0.000 1.030 195 S CA 2.314 60.399 58.200 -0.192 0.000 1.002 195 S CB -0.354 62.776 63.200 -0.117 0.000 0.829 195 S HN 0.824 nan 8.310 nan 0.000 0.467 196 S N -0.050 115.481 115.700 -0.283 0.000 2.439 196 S HA 0.183 5.763 4.470 1.850 0.000 0.224 196 S C 1.781 176.131 174.600 -0.416 0.000 1.029 196 S CA 0.065 58.086 58.200 -0.298 0.000 0.946 196 S CB -0.195 62.862 63.200 -0.237 0.000 0.797 196 S HN 0.350 nan 8.310 nan 0.000 0.504 197 K N 0.947 120.933 120.400 -0.690 0.000 2.211 197 K HA 0.334 5.764 4.320 1.850 0.000 0.201 197 K C 1.831 178.121 176.600 -0.517 0.000 1.052 197 K CA 0.565 56.396 56.287 -0.760 0.000 0.973 197 K CB -0.150 31.446 32.500 -1.508 0.000 0.766 197 K HN 0.444 nan 8.250 nan 0.000 0.466 198 I N -1.047 119.217 120.570 -0.510 0.000 3.136 198 I HA 0.201 5.481 4.170 1.850 0.000 0.262 198 I C 0.842 176.784 176.117 -0.292 0.000 1.132 198 I CA 0.480 61.545 61.300 -0.392 0.000 1.450 198 I CB -0.244 37.411 38.000 -0.575 0.000 1.315 198 I HN 0.073 nan 8.210 nan 0.000 0.460 199 G N 0.274 108.901 108.800 -0.287 0.000 2.301 199 G HA2 0.305 5.375 3.960 1.850 0.000 0.290 199 G HA3 0.305 5.375 3.960 1.850 0.000 0.290 199 G C 0.302 175.096 174.900 -0.176 0.000 1.669 199 G CA -0.180 44.801 45.100 -0.198 0.000 0.945 199 G HN 0.201 nan 8.290 nan 0.000 0.710 200 A N 0.905 123.648 122.820 -0.128 0.000 1.940 200 A HA -0.020 5.410 4.320 1.850 0.000 0.219 200 A C 2.164 179.697 177.584 -0.085 0.000 1.176 200 A CA 2.643 54.620 52.037 -0.099 0.000 0.631 200 A CB -0.485 18.470 19.000 -0.075 0.000 0.814 200 A HN 1.016 nan 8.150 nan 0.000 0.446 201 D N 0.225 120.578 120.400 -0.079 0.000 2.117 201 D HA -0.122 5.628 4.640 1.850 0.000 0.197 201 D C 1.848 178.111 176.300 -0.062 0.000 0.987 201 D CA 1.602 55.568 54.000 -0.057 0.000 0.829 201 D CB -1.141 39.634 40.800 -0.043 0.000 0.961 201 D HN 0.273 nan 8.370 nan 0.000 0.460 202 V N 1.796 121.649 119.914 -0.103 0.000 2.270 202 V HA -0.199 5.031 4.120 1.850 0.000 0.245 202 V C 2.949 178.973 176.094 -0.117 0.000 1.043 202 V CA 1.917 64.143 62.300 -0.122 0.000 1.014 202 V CB -1.141 30.523 31.823 -0.266 0.000 0.645 202 V HN 0.357 nan 8.190 nan 0.000 0.447 203 A N 0.878 123.605 122.820 -0.155 0.000 1.884 203 A HA -0.218 5.213 4.320 1.850 0.000 0.219 203 A C 2.427 179.981 177.584 -0.050 0.000 1.197 203 A CA 2.371 54.341 52.037 -0.112 0.000 0.637 203 A CB -1.473 17.460 19.000 -0.111 0.000 0.827 203 A HN 0.576 nan 8.150 nan 0.000 0.450 204 G N -1.248 107.525 108.800 -0.045 0.000 2.448 204 G HA2 -0.172 4.898 3.960 1.850 0.000 0.219 204 G HA3 -0.172 4.898 3.960 1.850 0.000 0.219 204 G C 1.398 176.296 174.900 -0.003 0.000 1.127 204 G CA 1.067 46.154 45.100 -0.022 0.000 0.766 204 G HN 0.674 nan 8.290 nan 0.000 0.552 205 E N -1.073 119.127 120.200 0.001 0.000 2.415 205 E HA 0.187 5.648 4.350 1.850 0.000 0.197 205 E C 0.425 177.055 176.600 0.049 0.000 1.007 205 E CA -0.632 55.783 56.400 0.025 0.000 0.890 205 E CB 0.223 29.940 29.700 0.028 0.000 0.891 205 E HN 0.300 nan 8.360 nan 0.000 0.496 206 L N 1.859 123.112 121.223 0.049 0.000 2.455 206 L HA 0.105 5.555 4.340 1.850 0.000 0.272 206 L C -0.374 176.548 176.870 0.086 0.000 1.174 206 L CA 0.105 54.998 54.840 0.088 0.000 0.869 206 L CB 0.470 42.581 42.059 0.086 0.000 1.130 206 L HN -0.235 nan 8.230 nan 0.000 0.474 207 R N 5.659 126.222 120.500 0.105 0.000 2.202 207 R HA 0.476 5.926 4.340 1.850 0.000 0.334 207 R C -0.901 175.463 176.300 0.106 0.000 1.036 207 R CA 0.106 56.267 56.100 0.102 0.000 0.878 207 R CB 0.369 30.735 30.300 0.111 0.000 1.067 207 R HN 0.593 nan 8.270 nan 0.000 0.457 208 I N 5.587 126.221 120.570 0.107 0.000 2.359 208 I HA 0.241 5.522 4.170 1.850 0.000 0.284 208 I C -0.239 175.981 176.117 0.173 0.000 1.018 208 I CA -0.473 60.875 61.300 0.080 0.000 1.173 208 I CB 0.710 38.711 38.000 0.002 0.000 1.326 208 I HN 0.297 nan 8.210 nan 0.000 0.462 209 L N 5.586 126.898 121.223 0.148 0.000 2.399 209 L HA 0.380 5.831 4.340 1.850 0.000 0.266 209 L C -0.540 176.562 176.870 0.387 0.000 1.114 209 L CA -0.729 54.241 54.840 0.216 0.000 0.804 209 L CB 0.644 42.784 42.059 0.134 0.000 1.146 209 L HN 0.464 nan 8.230 nan 0.000 0.451 210 Y N 0.472 120.993 120.300 0.368 0.000 2.360 210 Y HA 0.689 6.350 4.550 1.852 0.000 0.337 210 Y C 0.028 176.110 175.900 0.303 0.000 1.039 210 Y CA -0.516 57.838 58.100 0.422 0.000 1.109 210 Y CB 1.896 40.586 38.460 0.382 0.000 1.201 210 Y HN 0.536 nan 8.280 nan 0.000 0.458 211 G N 1.622 109.816 108.800 -1.010 0.000 2.667 211 G HA2 0.545 5.616 3.960 1.850 0.000 0.298 211 G HA3 0.545 5.616 3.960 1.850 0.000 0.298 211 G C -0.785 173.588 174.900 -0.878 0.000 1.377 211 G CA -0.640 44.087 45.100 -0.623 0.000 0.964 211 G HN 1.428 nan 8.290 nan 0.000 0.493 212 G N -0.072 108.513 108.800 -0.359 0.000 2.594 212 G HA2 0.399 5.469 3.960 1.850 0.000 0.422 212 G HA3 0.399 5.469 3.960 1.850 0.000 0.422 212 G C 0.395 175.329 174.900 0.056 0.000 1.190 212 G CA 0.197 45.169 45.100 -0.213 0.000 1.234 212 G HN 1.920 nan 8.290 nan 0.000 0.584 213 S N -2.083 113.657 115.700 0.066 0.000 3.635 213 S HA -0.226 5.354 4.470 1.850 0.000 0.328 213 S C 1.004 175.679 174.600 0.126 0.000 1.135 213 S CA 0.781 59.042 58.200 0.102 0.000 0.942 213 S CB -1.589 61.675 63.200 0.106 0.000 0.930 213 S HN 1.803 nan 8.310 nan 0.000 0.512 214 V N 2.542 122.540 119.914 0.139 0.000 2.740 214 V HA 0.422 5.652 4.120 1.850 0.000 0.303 214 V C 0.613 176.711 176.094 0.007 0.000 1.054 214 V CA 0.212 62.551 62.300 0.066 0.000 1.106 214 V CB 0.877 32.690 31.823 -0.017 0.000 0.957 214 V HN 0.786 nan 8.190 nan 0.000 0.486 215 N N 2.497 121.174 118.700 -0.038 0.000 3.102 215 N HA 0.459 6.309 4.740 1.850 0.000 0.299 215 N C 0.806 176.279 175.510 -0.062 0.000 1.482 215 N CA -0.196 52.845 53.050 -0.016 0.000 0.785 215 N CB 1.010 39.508 38.487 0.018 0.000 1.680 215 N HN 0.429 nan 8.380 nan 0.000 0.594 216 G N -0.616 108.170 108.800 -0.024 0.000 2.448 216 G HA2 -0.228 4.843 3.960 1.850 0.000 0.219 216 G HA3 -0.228 4.843 3.960 1.850 0.000 0.219 216 G C 0.875 175.754 174.900 -0.035 0.000 1.127 216 G CA 0.744 45.823 45.100 -0.035 0.000 0.766 216 G HN 0.608 nan 8.290 nan 0.000 0.552 217 K N 1.328 121.716 120.400 -0.020 0.000 2.128 217 K HA -0.011 5.420 4.320 1.850 0.000 0.202 217 K C 1.963 178.552 176.600 -0.018 0.000 1.050 217 K CA 1.247 57.527 56.287 -0.012 0.000 0.966 217 K CB -0.546 31.955 32.500 0.001 0.000 0.759 217 K HN 0.464 nan 8.250 nan 0.000 0.454 218 N N 1.876 120.560 118.700 -0.027 0.000 2.416 218 N HA 0.007 5.857 4.740 1.850 0.000 0.177 218 N C 1.796 177.276 175.510 -0.051 0.000 1.036 218 N CA 1.014 54.047 53.050 -0.027 0.000 0.901 218 N CB -0.245 38.234 38.487 -0.014 0.000 0.976 218 N HN 0.152 nan 8.380 nan 0.000 0.444 219 A N 1.541 124.288 122.820 -0.122 0.000 1.859 219 A HA -0.223 5.207 4.320 1.850 0.000 0.217 219 A C 2.338 179.962 177.584 0.068 0.000 1.198 219 A CA 2.039 53.950 52.037 -0.212 0.000 0.629 219 A CB -0.928 17.827 19.000 -0.407 0.000 0.830 219 A HN 0.326 nan 8.150 nan 0.000 0.446 220 R N -0.467 120.070 120.500 0.062 0.000 2.119 220 R HA -0.145 5.306 4.340 1.850 0.000 0.246 220 R C 2.164 178.554 176.300 0.151 0.000 1.146 220 R CA 2.600 58.776 56.100 0.126 0.000 0.962 220 R CB -0.958 29.381 30.300 0.066 0.000 0.863 220 R HN 0.624 nan 8.270 nan 0.000 0.442 221 T N 0.171 114.779 114.554 0.089 0.000 2.857 221 T HA -0.043 5.417 4.350 1.850 0.000 0.266 221 T C 1.849 176.585 174.700 0.059 0.000 1.048 221 T CA 1.197 63.331 62.100 0.057 0.000 1.139 221 T CB -0.183 68.698 68.868 0.021 0.000 0.874 221 T HN 0.128 nan 8.240 nan 0.000 0.455 222 L N -0.439 120.844 121.223 0.099 0.000 1.994 222 L HA -0.061 5.389 4.340 1.850 0.000 0.208 222 L C 2.475 179.421 176.870 0.127 0.000 1.071 222 L CA 1.544 56.438 54.840 0.091 0.000 0.745 222 L CB -0.606 41.552 42.059 0.165 0.000 0.892 222 L HN 0.182 nan 8.230 nan 0.000 0.431 223 Y N 0.963 121.397 120.300 0.223 0.000 2.315 223 Y HA -0.291 5.370 4.550 1.851 0.000 0.288 223 Y C 2.564 178.479 175.900 0.025 0.000 1.154 223 Y CA 1.528 59.695 58.100 0.113 0.000 1.229 223 Y CB -0.208 38.384 38.460 0.221 0.000 0.980 223 Y HN 0.267 nan 8.280 nan 0.000 0.540 224 Q N -0.222 119.575 119.800 -0.005 0.000 2.369 224 Q HA -0.118 5.333 4.340 1.850 0.000 0.206 224 Q C 0.340 176.250 176.000 -0.150 0.000 0.963 224 Q CA 0.272 56.035 55.803 -0.067 0.000 0.894 224 Q CB -0.043 28.706 28.738 0.018 0.000 0.965 224 Q HN 0.392 nan 8.270 nan 0.000 0.475 225 Q N 0.855 120.551 119.800 -0.172 0.000 2.361 225 Q HA -0.062 5.388 4.340 1.850 0.000 0.276 225 Q C 0.949 176.826 176.000 -0.204 0.000 1.022 225 Q CA 0.405 56.109 55.803 -0.165 0.000 0.898 225 Q CB 0.520 29.155 28.738 -0.173 0.000 1.246 225 Q HN 0.317 nan 8.270 nan 0.000 0.410 226 R N 2.445 122.864 120.500 -0.136 0.000 2.117 226 R HA -0.181 5.269 4.340 1.850 0.000 0.243 226 R C -0.168 176.065 176.300 -0.112 0.000 1.143 226 R CA 1.802 57.833 56.100 -0.115 0.000 0.968 226 R CB 0.305 30.565 30.300 -0.067 0.000 0.863 226 R HN 0.518 nan 8.270 nan 0.000 0.444 227 D N 0.573 120.916 120.400 -0.095 0.000 2.402 227 D HA 0.115 5.865 4.640 1.850 0.000 0.216 227 D C -0.566 175.736 176.300 0.003 0.000 1.128 227 D CA 0.037 54.023 54.000 -0.023 0.000 0.833 227 D CB 0.999 41.831 40.800 0.052 0.000 0.971 227 D HN 0.001 nan 8.370 nan 0.000 0.503 228 V N 1.580 121.390 119.914 -0.173 0.000 2.383 228 V HA 0.180 5.410 4.120 1.850 0.000 0.275 228 V C 0.545 176.502 176.094 -0.229 0.000 1.036 228 V CA -0.484 61.705 62.300 -0.184 0.000 0.889 228 V CB 1.323 32.951 31.823 -0.325 0.000 0.985 228 V HN 0.011 nan 8.190 nan 0.000 0.459 229 N N 3.388 122.080 118.700 -0.013 0.000 2.234 229 N HA 0.532 6.382 4.740 1.850 0.000 0.227 229 N C 0.455 176.023 175.510 0.096 0.000 1.151 229 N CA 0.320 53.414 53.050 0.073 0.000 0.865 229 N CB 1.083 39.621 38.487 0.085 0.000 1.066 229 N HN 0.944 nan 8.380 nan 0.000 0.515 230 G N 0.098 108.818 108.800 -0.134 0.000 2.302 230 G HA2 0.123 5.193 3.960 1.850 0.000 0.276 230 G HA3 0.123 5.193 3.960 1.850 0.000 0.276 230 G C -1.850 172.618 174.900 -0.721 0.000 1.316 230 G CA -1.085 43.709 45.100 -0.510 0.000 0.988 230 G HN 0.060 nan 8.290 nan 0.000 0.479 231 F N -1.226 118.835 119.950 0.185 0.000 2.626 231 F HA 0.777 6.414 4.527 1.849 0.000 0.311 231 F C -0.492 175.382 175.800 0.124 0.000 1.088 231 F CA -1.057 57.055 58.000 0.187 0.000 0.949 231 F CB 2.095 41.220 39.000 0.209 0.000 1.322 231 F HN 0.506 nan 8.300 nan 0.000 0.461 232 L N 2.807 124.208 121.223 0.296 0.000 2.316 232 L HA 0.752 6.203 4.340 1.850 0.000 0.280 232 L C -1.200 175.766 176.870 0.160 0.000 1.006 232 L CA -0.780 54.160 54.840 0.166 0.000 0.836 232 L CB 1.128 43.244 42.059 0.095 0.000 1.221 232 L HN 0.414 nan 8.230 nan 0.000 0.418 233 V N 5.579 125.588 119.914 0.158 0.000 2.409 233 V HA 0.661 5.891 4.120 1.850 0.000 0.291 233 V C 0.755 176.901 176.094 0.086 0.000 1.020 233 V CA 0.007 62.395 62.300 0.146 0.000 0.848 233 V CB 0.914 32.889 31.823 0.254 0.000 0.990 233 V HN 0.826 nan 8.190 nan 0.000 0.430 234 G N 3.214 112.069 108.800 0.092 0.000 2.682 234 G HA2 0.214 5.284 3.960 1.850 0.000 0.221 234 G HA3 0.214 5.284 3.960 1.850 0.000 0.221 234 G C 1.409 176.375 174.900 0.109 0.000 1.386 234 G CA 0.772 45.929 45.100 0.094 0.000 0.909 234 G HN 0.877 nan 8.290 nan 0.000 0.558 235 G N 1.120 109.974 108.800 0.089 0.000 2.459 235 G HA2 0.011 5.081 3.960 1.850 0.000 0.217 235 G HA3 0.011 5.081 3.960 1.850 0.000 0.217 235 G C 2.032 176.985 174.900 0.089 0.000 1.183 235 G CA 1.887 47.031 45.100 0.074 0.000 0.776 235 G HN 0.785 nan 8.290 nan 0.000 0.552 236 A N 0.870 123.757 122.820 0.112 0.000 2.125 236 A HA 0.049 5.479 4.320 1.850 0.000 0.219 236 A C 2.585 180.304 177.584 0.226 0.000 1.156 236 A CA 2.247 54.372 52.037 0.148 0.000 0.671 236 A CB -0.505 18.578 19.000 0.138 0.000 0.794 236 A HN 0.796 nan 8.150 nan 0.000 0.459 237 S N -1.351 114.462 115.700 0.188 0.000 2.527 237 S HA 0.092 5.672 4.470 1.850 0.000 0.222 237 S C 1.109 175.880 174.600 0.285 0.000 0.985 237 S CA 0.475 58.748 58.200 0.122 0.000 0.921 237 S CB -0.135 62.966 63.200 -0.165 0.000 0.772 237 S HN 0.188 nan 8.310 nan 0.000 0.529 238 L N 1.204 122.509 121.223 0.137 0.000 2.611 238 L HA 0.495 5.945 4.340 1.850 0.000 0.229 238 L C 0.263 177.124 176.870 -0.015 0.000 1.137 238 L CA 0.527 55.340 54.840 -0.047 0.000 0.901 238 L CB -0.995 40.980 42.059 -0.140 0.000 1.098 238 L HN 0.368 nan 8.230 nan 0.000 0.456 239 K N -0.831 119.631 120.400 0.104 0.000 2.395 239 K HA 0.472 5.902 4.320 1.850 0.000 0.245 239 K C -1.874 174.838 176.600 0.186 0.000 1.017 239 K CA -1.738 54.606 56.287 0.095 0.000 0.852 239 K CB 0.814 33.365 32.500 0.086 0.000 1.311 239 K HN -0.423 nan 8.250 nan 0.000 0.452 240 P HA -0.169 nan 4.420 nan 0.000 0.226 240 P C 0.516 177.937 177.300 0.202 0.000 1.153 240 P CA 1.061 64.262 63.100 0.167 0.000 0.777 240 P CB 0.048 31.799 31.700 0.086 0.000 0.794 241 E N -1.149 119.155 120.200 0.173 0.000 2.333 241 E HA -0.211 5.249 4.350 1.850 0.000 0.198 241 E C 1.673 178.380 176.600 0.178 0.000 1.007 241 E CA 0.425 56.909 56.400 0.140 0.000 0.845 241 E CB -1.207 28.549 29.700 0.092 0.000 0.766 241 E HN 0.125 nan 8.360 nan 0.000 0.507 242 F N 2.171 122.208 119.950 0.146 0.000 2.154 242 F HA -0.215 5.429 4.527 1.862 0.000 0.301 242 F C 1.977 177.850 175.800 0.122 0.000 1.087 242 F CA 1.250 59.345 58.000 0.158 0.000 1.274 242 F CB -0.223 38.952 39.000 0.292 0.000 1.009 242 F HN -0.123 nan 8.300 nan 0.000 0.485 243 V N 0.351 120.318 119.914 0.089 0.000 2.392 243 V HA -0.313 4.917 4.120 1.850 0.000 0.249 243 V C 2.065 178.099 176.094 -0.100 0.000 1.059 243 V CA 2.227 64.516 62.300 -0.019 0.000 1.051 243 V CB -0.705 31.193 31.823 0.125 0.000 0.658 243 V HN 0.307 nan 8.190 nan 0.000 0.455 244 D N -0.300 120.066 120.400 -0.056 0.000 2.183 244 D HA -0.050 5.700 4.640 1.850 0.000 0.203 244 D C 2.079 178.305 176.300 -0.124 0.000 0.969 244 D CA 1.015 54.977 54.000 -0.064 0.000 0.842 244 D CB -0.030 40.756 40.800 -0.024 0.000 0.957 244 D HN 0.399 nan 8.370 nan 0.000 0.484 245 I N 0.963 121.421 120.570 -0.188 0.000 2.179 245 I HA -0.241 5.039 4.170 1.850 0.000 0.242 245 I C 2.400 178.366 176.117 -0.253 0.000 1.088 245 I CA 0.774 61.924 61.300 -0.250 0.000 1.357 245 I CB -0.096 37.752 38.000 -0.253 0.000 1.051 245 I HN -0.067 nan 8.210 nan 0.000 0.409 246 I N 0.555 120.861 120.570 -0.440 0.000 2.151 246 I HA -0.357 4.923 4.170 1.850 0.000 0.243 246 I C 2.364 178.411 176.117 -0.116 0.000 1.080 246 I CA 1.666 62.764 61.300 -0.336 0.000 1.339 246 I CB -0.496 37.251 38.000 -0.422 0.000 1.039 246 I HN 0.169 nan 8.210 nan 0.000 0.409 247 K N 0.830 121.163 120.400 -0.112 0.000 2.209 247 K HA -0.083 5.347 4.320 1.850 0.000 0.204 247 K C 2.036 178.539 176.600 -0.161 0.000 1.048 247 K CA 1.174 57.391 56.287 -0.116 0.000 0.940 247 K CB -0.217 32.228 32.500 -0.092 0.000 0.729 247 K HN 0.336 nan 8.250 nan 0.000 0.451 248 A N 1.127 123.884 122.820 -0.105 0.000 2.216 248 A HA -0.093 5.337 4.320 1.850 0.000 0.214 248 A C 1.854 179.317 177.584 -0.201 0.000 1.160 248 A CA 1.582 53.583 52.037 -0.060 0.000 0.725 248 A CB -0.670 18.353 19.000 0.039 0.000 0.784 248 A HN 0.412 nan 8.150 nan 0.000 0.472 249 T N -3.058 111.292 114.554 -0.340 0.000 3.122 249 T HA 0.231 5.691 4.350 1.850 0.000 0.250 249 T C 0.720 175.142 174.700 -0.463 0.000 1.067 249 T CA -0.199 61.420 62.100 -0.801 0.000 0.966 249 T CB -0.139 68.420 68.868 -0.515 0.000 1.002 249 T HN 0.522 nan 8.240 nan 0.000 0.542 250 Q N 0.000 119.495 119.800 -0.509 0.000 2.315 250 Q HA 0.000 5.450 4.340 1.850 0.000 0.214 250 Q CA 0.000 55.439 55.803 -0.606 0.000 1.022 250 Q CB 0.000 28.418 28.738 -0.533 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481