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 1x07_1_A DATA FIRST_RESID 10 DATA SEQUENCE SEKLPAHGCR HVAIIMDGNG RWAKKQGKIR AFGHKAGAKS VRRAVSFAAN DATA SEQUENCE NGIEALTLYA FSSENWNRPA QEVSALMELF VWALDSEVKS LHRHNVRLRI DATA SEQUENCE IGDTSRFNSR LQERIRKSEA LTAGNTGLTL NIAANYGGRW DIVQGVRQLA DATA SEQUENCE EKVQQGNLQP DQIDEEMLNQ HVCMHELAPV DLVIRTGGEH RISNFLLWQI DATA SEQUENCE AYAELYFTDV LWPDFDEQDF EGALNAFANR E 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.580 174.600 -0.033 0.000 1.055 10 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 10 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 11 E N 2.030 122.210 120.200 -0.034 0.000 2.248 11 E HA 0.330 4.679 4.350 -0.000 0.000 0.272 11 E C -0.686 175.885 176.600 -0.048 0.000 1.008 11 E CA -0.709 55.667 56.400 -0.040 0.000 0.856 11 E CB 1.078 30.757 29.700 -0.035 0.000 1.120 11 E HN 0.450 nan 8.360 nan 0.000 0.397 12 K N 1.938 122.302 120.400 -0.060 0.000 2.336 12 K HA 0.160 4.480 4.320 -0.000 0.000 0.290 12 K C -0.039 176.522 176.600 -0.066 0.000 1.067 12 K CA -0.003 56.240 56.287 -0.074 0.000 0.962 12 K CB 0.105 32.544 32.500 -0.102 0.000 1.008 12 K HN 0.209 nan 8.250 nan 0.000 0.467 13 L N 6.096 127.286 121.223 -0.056 0.000 2.456 13 L HA 0.097 4.436 4.340 -0.000 0.000 0.277 13 L C -1.871 174.975 176.870 -0.040 0.000 1.124 13 L CA -1.914 52.902 54.840 -0.039 0.000 0.880 13 L CB 0.046 42.086 42.059 -0.030 0.000 1.192 13 L HN 0.372 nan 8.230 nan 0.000 0.463 14 P HA -0.235 nan 4.420 nan 0.000 0.242 14 P C -0.301 177.005 177.300 0.010 0.000 1.069 14 P CA 0.330 63.425 63.100 -0.008 0.000 0.793 14 P CB 0.149 31.861 31.700 0.021 0.000 0.679 15 A N 4.481 127.300 122.820 -0.001 0.000 2.519 15 A HA -0.062 4.257 4.320 -0.000 0.000 0.275 15 A C 0.682 178.432 177.584 0.277 0.000 1.082 15 A CA 0.722 52.799 52.037 0.066 0.000 0.841 15 A CB -1.280 17.806 19.000 0.143 0.000 0.984 15 A HN 0.835 nan 8.150 nan 0.000 0.531 16 H N 0.052 119.177 119.070 0.092 0.000 3.049 16 H HA -0.146 4.410 4.556 0.000 0.000 0.250 16 H C 1.383 176.858 175.328 0.245 0.000 1.219 16 H CA 1.474 57.620 56.048 0.163 0.000 1.117 16 H CB -1.575 28.320 29.762 0.221 0.000 1.251 16 H HN 2.227 nan 8.280 nan 0.000 0.338 17 G N -0.905 108.033 108.800 0.231 0.000 2.159 17 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.256 17 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.256 17 G C 0.525 175.599 174.900 0.290 0.000 0.977 17 G CA 0.150 45.399 45.100 0.248 0.000 0.652 17 G HN 0.812 nan 8.290 nan 0.000 0.531 18 C N 1.609 121.009 119.300 0.166 0.000 2.227 18 C HA 0.635 5.095 4.460 -0.000 0.000 0.333 18 C C 2.009 176.975 174.990 -0.040 0.000 1.145 18 C CA -0.316 58.625 59.018 -0.128 0.000 1.643 18 C CB -0.746 26.786 27.740 -0.346 0.000 2.185 18 C HN 0.550 nan 8.230 nan 0.000 0.497 19 R N 1.606 122.109 120.500 0.005 0.000 2.075 19 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 19 R C 0.659 177.001 176.300 0.071 0.000 1.114 19 R CA 0.864 56.986 56.100 0.038 0.000 0.972 19 R CB 0.012 30.348 30.300 0.060 0.000 0.869 19 R HN 0.836 nan 8.270 nan 0.000 0.437 20 H N 0.141 119.179 119.070 -0.053 0.000 2.924 20 H HA 0.370 4.926 4.556 -0.000 0.000 0.333 20 H C -1.563 173.725 175.328 -0.066 0.000 0.979 20 H CA -0.891 55.133 56.048 -0.040 0.000 1.326 20 H CB 1.331 31.073 29.762 -0.033 0.000 1.600 20 H HN -0.183 nan 8.280 nan 0.000 0.520 21 V N 3.971 124.052 119.914 0.279 0.000 2.459 21 V HA 0.665 4.785 4.120 -0.000 0.000 0.295 21 V C -0.081 176.095 176.094 0.135 0.000 1.029 21 V CA -0.506 61.869 62.300 0.124 0.000 0.874 21 V CB 1.238 33.178 31.823 0.195 0.000 0.985 21 V HN 0.872 nan 8.190 nan 0.000 0.438 22 A N 5.831 128.650 122.820 -0.002 0.000 2.350 22 A HA 0.945 5.264 4.320 -0.000 0.000 0.324 22 A C -0.917 176.699 177.584 0.054 0.000 1.118 22 A CA -0.577 51.490 52.037 0.051 0.000 0.783 22 A CB 1.063 19.994 19.000 -0.114 0.000 1.236 22 A HN 0.753 nan 8.150 nan 0.000 0.457 23 I N 2.196 122.783 120.570 0.029 0.000 2.533 23 I HA 0.320 4.489 4.170 -0.000 0.000 0.290 23 I C -0.866 175.018 176.117 -0.388 0.000 1.056 23 I CA -0.304 60.853 61.300 -0.239 0.000 1.057 23 I CB 2.086 39.795 38.000 -0.485 0.000 1.240 23 I HN 0.514 nan 8.210 nan 0.000 0.423 24 I N 6.569 126.911 120.570 -0.381 0.000 2.281 24 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 24 I C 0.258 176.087 176.117 -0.481 0.000 1.085 24 I CA -0.170 60.869 61.300 -0.435 0.000 1.257 24 I CB 0.620 38.494 38.000 -0.211 0.000 1.430 24 I HN 0.477 nan 8.210 nan 0.000 0.489 25 M N 5.108 124.279 119.600 -0.714 0.000 3.596 25 M HA 0.141 4.621 4.480 -0.000 0.000 0.219 25 M C -0.394 175.654 176.300 -0.420 0.000 1.471 25 M CA 0.131 54.834 55.300 -0.995 0.000 1.644 25 M CB -0.794 30.738 32.600 -1.779 0.000 1.083 25 M HN 0.398 nan 8.290 nan 0.000 0.579 26 D N 0.109 120.412 120.400 -0.162 0.000 2.217 26 D HA 0.623 5.263 4.640 -0.000 0.000 0.248 26 D C 0.851 177.213 176.300 0.103 0.000 1.008 26 D CA 0.592 54.574 54.000 -0.030 0.000 0.914 26 D CB 1.434 42.214 40.800 -0.032 0.000 1.182 26 D HN 0.572 nan 8.370 nan 0.000 0.451 27 G N 2.355 111.215 108.800 0.100 0.000 2.175 27 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.182 27 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.182 27 G C 1.045 176.038 174.900 0.155 0.000 1.003 27 G CA 0.118 45.299 45.100 0.134 0.000 0.666 27 G HN 0.465 nan 8.290 nan 0.000 0.506 28 N N 1.074 119.846 118.700 0.120 0.000 2.069 28 N HA -0.092 4.648 4.740 -0.000 0.000 0.191 28 N C 2.407 177.959 175.510 0.070 0.000 1.031 28 N CA 2.064 55.151 53.050 0.062 0.000 0.852 28 N CB -0.789 37.695 38.487 -0.006 0.000 1.018 28 N HN 0.569 nan 8.380 nan 0.000 0.423 29 G N 1.084 109.876 108.800 -0.012 0.000 2.459 29 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 29 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 29 G C 1.734 176.682 174.900 0.080 0.000 1.183 29 G CA 0.618 45.713 45.100 -0.009 0.000 0.776 29 G HN 0.278 nan 8.290 nan 0.000 0.552 30 R N -1.103 119.457 120.500 0.099 0.000 2.091 30 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 30 R C 2.259 178.654 176.300 0.158 0.000 1.136 30 R CA 1.458 57.620 56.100 0.104 0.000 0.959 30 R CB -0.418 29.940 30.300 0.098 0.000 0.856 30 R HN 0.590 nan 8.270 nan 0.000 0.437 31 W N 0.756 122.066 121.300 0.017 0.000 2.363 31 W HA -0.185 4.475 4.660 -0.001 0.000 0.296 31 W C 2.073 178.625 176.519 0.055 0.000 1.212 31 W CA 1.765 59.129 57.345 0.031 0.000 1.260 31 W CB -0.165 29.311 29.460 0.026 0.000 1.131 31 W HN 0.093 nan 8.180 nan 0.000 0.530 32 A N 0.254 123.268 122.820 0.322 0.000 1.897 32 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 32 A C 2.015 179.590 177.584 -0.014 0.000 1.181 32 A CA 1.757 53.903 52.037 0.181 0.000 0.620 32 A CB -0.892 18.306 19.000 0.331 0.000 0.821 32 A HN 0.334 nan 8.150 nan 0.000 0.443 33 K N -0.043 120.364 120.400 0.011 0.000 2.057 33 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 33 K C 1.942 178.500 176.600 -0.071 0.000 1.049 33 K CA 1.485 57.756 56.287 -0.027 0.000 0.931 33 K CB -0.161 32.337 32.500 -0.003 0.000 0.714 33 K HN 0.351 nan 8.250 nan 0.000 0.440 34 K N 0.272 120.620 120.400 -0.086 0.000 2.286 34 K HA -0.186 4.133 4.320 -0.000 0.000 0.203 34 K C 1.340 177.840 176.600 -0.167 0.000 1.045 34 K CA 1.441 57.659 56.287 -0.115 0.000 0.935 34 K CB 0.072 32.492 32.500 -0.132 0.000 0.737 34 K HN 0.352 nan 8.250 nan 0.000 0.460 35 Q N -1.251 118.416 119.800 -0.221 0.000 2.198 35 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 35 Q C 0.547 176.428 176.000 -0.197 0.000 0.848 35 Q CA 0.253 55.910 55.803 -0.243 0.000 0.974 35 Q CB 1.342 29.863 28.738 -0.361 0.000 1.115 35 Q HN 0.418 nan 8.270 nan 0.000 0.494 36 G N 1.390 110.102 108.800 -0.146 0.000 2.162 36 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.260 36 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.260 36 G C 0.097 174.911 174.900 -0.143 0.000 0.976 36 G CA 0.155 45.179 45.100 -0.127 0.000 0.655 36 G HN 0.066 nan 8.290 nan 0.000 0.533 37 K N 0.377 120.684 120.400 -0.155 0.000 2.139 37 K HA 0.618 4.938 4.320 -0.000 0.000 0.243 37 K C 1.328 177.914 176.600 -0.024 0.000 0.983 37 K CA -0.780 55.412 56.287 -0.157 0.000 0.890 37 K CB 1.571 33.893 32.500 -0.298 0.000 1.090 37 K HN 0.572 nan 8.250 nan 0.000 0.445 38 I N -1.586 118.987 120.570 0.004 0.000 2.779 38 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 38 I C 1.587 177.763 176.117 0.098 0.000 1.134 38 I CA -0.340 60.986 61.300 0.043 0.000 1.398 38 I CB 0.592 38.614 38.000 0.037 0.000 1.404 38 I HN 0.610 nan 8.210 nan 0.000 0.587 39 R N 3.555 124.083 120.500 0.047 0.000 2.117 39 R HA -0.201 4.139 4.340 -0.000 0.000 0.243 39 R C 2.020 178.284 176.300 -0.060 0.000 1.143 39 R CA 2.079 58.170 56.100 -0.015 0.000 0.968 39 R CB -0.389 29.895 30.300 -0.026 0.000 0.863 39 R HN 0.945 nan 8.270 nan 0.000 0.444 40 A N -0.169 122.687 122.820 0.059 0.000 2.067 40 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 40 A C 1.857 179.511 177.584 0.118 0.000 1.158 40 A CA 0.851 52.956 52.037 0.113 0.000 0.661 40 A CB -0.644 18.416 19.000 0.100 0.000 0.801 40 A HN 0.540 nan 8.150 nan 0.000 0.452 41 F N 1.155 121.126 119.950 0.036 0.000 2.171 41 F HA -0.001 4.525 4.527 -0.001 0.000 0.300 41 F C 2.159 178.071 175.800 0.187 0.000 1.090 41 F CA 1.347 59.403 58.000 0.093 0.000 1.293 41 F CB -0.541 38.515 39.000 0.093 0.000 1.013 41 F HN 0.191 nan 8.300 nan 0.000 0.486 42 G N -1.610 107.278 108.800 0.147 0.000 2.430 42 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 42 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 42 G C 1.302 176.121 174.900 -0.135 0.000 1.146 42 G CA 0.766 45.915 45.100 0.082 0.000 0.793 42 G HN 0.524 nan 8.290 nan 0.000 0.537 43 H N -0.139 118.924 119.070 -0.013 0.000 2.389 43 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 43 H C 2.468 177.759 175.328 -0.063 0.000 1.081 43 H CA 1.371 57.406 56.048 -0.021 0.000 1.345 43 H CB 0.281 30.031 29.762 -0.019 0.000 1.393 43 H HN 0.337 nan 8.280 nan 0.000 0.520 44 K N 1.276 121.665 120.400 -0.018 0.000 2.057 44 K HA -0.044 4.275 4.320 -0.000 0.000 0.206 44 K C 2.216 178.708 176.600 -0.180 0.000 1.050 44 K CA 1.272 57.493 56.287 -0.109 0.000 0.935 44 K CB -0.295 32.093 32.500 -0.187 0.000 0.715 44 K HN 0.209 nan 8.250 nan 0.000 0.439 45 A N 0.318 122.919 122.820 -0.365 0.000 1.930 45 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 45 A C 2.424 179.765 177.584 -0.405 0.000 1.175 45 A CA 1.661 53.395 52.037 -0.506 0.000 0.627 45 A CB -1.391 16.979 19.000 -1.050 0.000 0.815 45 A HN 0.510 nan 8.150 nan 0.000 0.443 46 G N -0.198 108.451 108.800 -0.251 0.000 2.469 46 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.219 46 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.219 46 G C 1.716 176.715 174.900 0.166 0.000 1.150 46 G CA 1.502 46.614 45.100 0.020 0.000 0.763 46 G HN 0.829 nan 8.290 nan 0.000 0.561 47 A N 0.826 123.731 122.820 0.142 0.000 1.972 47 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 47 A C 2.303 179.959 177.584 0.121 0.000 1.169 47 A CA 1.937 54.089 52.037 0.191 0.000 0.635 47 A CB -0.295 18.860 19.000 0.257 0.000 0.810 47 A HN 0.448 nan 8.150 nan 0.000 0.446 48 K N -0.602 119.811 120.400 0.022 0.000 2.155 48 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 48 K C 2.231 178.800 176.600 -0.053 0.000 1.052 48 K CA 1.141 57.425 56.287 -0.005 0.000 0.948 48 K CB -0.188 32.281 32.500 -0.053 0.000 0.728 48 K HN 0.358 nan 8.250 nan 0.000 0.448 49 S N 0.655 116.259 115.700 -0.160 0.000 2.383 49 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 49 S C 1.987 176.592 174.600 0.008 0.000 1.026 49 S CA 0.635 58.627 58.200 -0.347 0.000 0.981 49 S CB -0.075 62.513 63.200 -1.019 0.000 0.818 49 S HN 0.060 nan 8.310 nan 0.000 0.472 50 V N 2.189 122.283 119.914 0.299 0.000 2.295 50 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 50 V C 2.590 178.811 176.094 0.211 0.000 1.049 50 V CA 2.164 64.697 62.300 0.389 0.000 1.024 50 V CB -0.706 31.287 31.823 0.282 0.000 0.648 50 V HN 0.471 nan 8.190 nan 0.000 0.447 51 R N 0.131 120.707 120.500 0.126 0.000 2.096 51 R HA -0.264 4.076 4.340 -0.000 0.000 0.240 51 R C 2.473 178.823 176.300 0.084 0.000 1.139 51 R CA 2.390 58.533 56.100 0.073 0.000 0.952 51 R CB -0.326 30.000 30.300 0.042 0.000 0.854 51 R HN 0.395 nan 8.270 nan 0.000 0.436 52 R N -0.149 120.400 120.500 0.082 0.000 2.091 52 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 52 R C 2.146 178.580 176.300 0.222 0.000 1.136 52 R CA 1.747 57.907 56.100 0.100 0.000 0.959 52 R CB -0.311 30.003 30.300 0.025 0.000 0.856 52 R HN 0.381 nan 8.270 nan 0.000 0.437 53 A N -0.285 122.720 122.820 0.307 0.000 1.897 53 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 53 A C 2.242 180.096 177.584 0.449 0.000 1.181 53 A CA 1.397 53.748 52.037 0.524 0.000 0.620 53 A CB -0.498 18.843 19.000 0.569 0.000 0.821 53 A HN 0.202 nan 8.150 nan 0.000 0.443 54 V N -0.325 119.751 119.914 0.271 0.000 2.332 54 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 54 V C 2.818 178.977 176.094 0.107 0.000 1.055 54 V CA 2.361 64.760 62.300 0.165 0.000 1.038 54 V CB -0.819 31.052 31.823 0.079 0.000 0.651 54 V HN 0.653 nan 8.190 nan 0.000 0.450 55 S N -0.764 114.986 115.700 0.084 0.000 2.370 55 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 55 S C 1.904 176.528 174.600 0.040 0.000 1.033 55 S CA 2.073 60.283 58.200 0.017 0.000 1.011 55 S CB -0.445 62.767 63.200 0.019 0.000 0.852 55 S HN 0.584 nan 8.310 nan 0.000 0.457 56 F N 1.992 121.930 119.950 -0.020 0.000 2.146 56 F HA 0.046 4.573 4.527 0.000 0.000 0.298 56 F C 2.268 177.944 175.800 -0.206 0.000 1.096 56 F CA 1.249 59.175 58.000 -0.123 0.000 1.275 56 F CB -0.745 38.168 39.000 -0.146 0.000 1.008 56 F HN 0.274 nan 8.300 nan 0.000 0.480 57 A N 0.509 123.366 122.820 0.061 0.000 1.858 57 A HA -0.095 4.224 4.320 -0.000 0.000 0.216 57 A C 2.404 179.929 177.584 -0.099 0.000 1.190 57 A CA 1.849 53.875 52.037 -0.018 0.000 0.617 57 A CB -1.624 17.489 19.000 0.188 0.000 0.827 57 A HN 0.494 nan 8.150 nan 0.000 0.443 58 A N 0.265 123.052 122.820 -0.056 0.000 1.940 58 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 58 A C 1.804 179.325 177.584 -0.106 0.000 1.176 58 A CA 1.735 53.735 52.037 -0.061 0.000 0.631 58 A CB -0.912 18.068 19.000 -0.033 0.000 0.814 58 A HN 0.743 nan 8.150 nan 0.000 0.446 59 N N -0.240 118.359 118.700 -0.167 0.000 2.515 59 N HA -0.021 4.719 4.740 -0.000 0.000 0.185 59 N C 0.320 175.655 175.510 -0.291 0.000 1.109 59 N CA 0.403 53.331 53.050 -0.203 0.000 0.903 59 N CB 0.006 38.364 38.487 -0.216 0.000 0.969 59 N HN 0.468 nan 8.380 nan 0.000 0.450 60 N N -0.029 118.450 118.700 -0.367 0.000 2.282 60 N HA 0.082 4.822 4.740 -0.000 0.000 0.240 60 N C 0.478 175.865 175.510 -0.205 0.000 1.182 60 N CA 0.142 52.972 53.050 -0.366 0.000 0.874 60 N CB 1.344 39.448 38.487 -0.638 0.000 1.126 60 N HN 0.169 nan 8.380 nan 0.000 0.516 61 G N 1.590 110.301 108.800 -0.147 0.000 2.168 61 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 61 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 61 G C 0.218 175.080 174.900 -0.064 0.000 0.997 61 G CA -0.102 44.944 45.100 -0.090 0.000 0.708 61 G HN 0.377 nan 8.290 nan 0.000 0.520 62 I N 0.654 121.184 120.570 -0.067 0.000 2.618 62 I HA 0.072 4.241 4.170 -0.000 0.000 0.284 62 I C 1.640 177.739 176.117 -0.030 0.000 1.146 62 I CA 0.127 61.412 61.300 -0.025 0.000 1.425 62 I CB 0.704 38.711 38.000 0.012 0.000 1.383 62 I HN 0.258 nan 8.210 nan 0.000 0.562 63 E N 4.636 124.815 120.200 -0.035 0.000 2.107 63 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 63 E C 0.286 176.818 176.600 -0.113 0.000 0.982 63 E CA 0.565 56.929 56.400 -0.060 0.000 0.809 63 E CB 0.239 29.908 29.700 -0.052 0.000 0.756 63 E HN 0.731 nan 8.360 nan 0.000 0.459 64 A N 0.859 123.580 122.820 -0.166 0.000 2.488 64 A HA 0.543 4.862 4.320 -0.000 0.000 0.298 64 A C -1.757 175.712 177.584 -0.191 0.000 1.044 64 A CA -0.667 51.184 52.037 -0.310 0.000 0.693 64 A CB 1.418 19.969 19.000 -0.747 0.000 1.272 64 A HN 0.079 nan 8.150 nan 0.000 0.402 65 L N 1.641 122.817 121.223 -0.078 0.000 2.381 65 L HA 0.800 5.140 4.340 -0.000 0.000 0.274 65 L C -0.668 176.234 176.870 0.053 0.000 0.988 65 L CA 0.281 55.162 54.840 0.069 0.000 0.824 65 L CB 2.176 44.316 42.059 0.136 0.000 1.263 65 L HN 0.603 nan 8.230 nan 0.000 0.410 66 T N 6.489 121.119 114.554 0.127 0.000 2.791 66 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 66 T C -0.476 174.298 174.700 0.123 0.000 0.999 66 T CA -0.259 61.913 62.100 0.119 0.000 0.952 66 T CB 0.688 69.658 68.868 0.170 0.000 0.938 66 T HN 0.434 nan 8.240 nan 0.000 0.444 67 L N 3.229 124.478 121.223 0.043 0.000 2.313 67 L HA 0.456 4.796 4.340 -0.000 0.000 0.283 67 L C -0.508 176.308 176.870 -0.090 0.000 1.013 67 L CA -1.128 53.664 54.840 -0.079 0.000 0.816 67 L CB 1.687 43.657 42.059 -0.148 0.000 1.236 67 L HN 0.683 nan 8.230 nan 0.000 0.419 68 Y N 2.487 122.475 120.300 -0.519 0.000 2.556 68 Y HA 0.251 4.801 4.550 -0.001 0.000 0.352 68 Y C 0.852 176.481 175.900 -0.452 0.000 1.006 68 Y CA -0.627 57.084 58.100 -0.650 0.000 1.277 68 Y CB 1.266 38.943 38.460 -1.305 0.000 1.136 68 Y HN 0.836 nan 8.280 nan 0.000 0.523 69 A N 5.728 128.458 122.820 -0.149 0.000 2.035 69 A HA 0.110 4.430 4.320 -0.000 0.000 0.208 69 A C -0.628 176.926 177.584 -0.050 0.000 1.206 69 A CA 0.266 52.192 52.037 -0.184 0.000 0.773 69 A CB 0.412 19.237 19.000 -0.291 0.000 0.878 69 A HN 0.656 nan 8.150 nan 0.000 0.469 70 F N 0.273 120.084 119.950 -0.232 0.000 2.787 70 F HA 0.451 4.979 4.527 0.001 0.000 0.340 70 F C 0.012 175.684 175.800 -0.213 0.000 1.232 70 F CA -0.657 57.224 58.000 -0.198 0.000 1.051 70 F CB 1.405 40.412 39.000 0.011 0.000 1.330 70 F HN 0.043 nan 8.300 nan 0.000 0.522 71 S N 2.686 117.925 115.700 -0.768 0.000 2.617 71 S HA 0.251 4.721 4.470 -0.000 0.000 0.269 71 S C 1.121 175.545 174.600 -0.294 0.000 1.292 71 S CA 0.121 58.076 58.200 -0.408 0.000 1.010 71 S CB 1.367 64.290 63.200 -0.462 0.000 0.944 71 S HN 0.880 nan 8.310 nan 0.000 0.536 72 S N 0.734 116.449 115.700 0.026 0.000 2.555 72 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 72 S C 1.248 175.947 174.600 0.165 0.000 0.978 72 S CA 0.779 59.075 58.200 0.161 0.000 0.934 72 S CB -0.641 62.618 63.200 0.098 0.000 0.766 72 S HN 0.930 nan 8.310 nan 0.000 0.533 73 E N 1.286 121.477 120.200 -0.016 0.000 2.452 73 E HA 0.111 4.461 4.350 -0.000 0.000 0.197 73 E C 1.209 177.734 176.600 -0.124 0.000 1.022 73 E CA 0.131 56.528 56.400 -0.005 0.000 0.890 73 E CB -0.585 29.107 29.700 -0.013 0.000 0.918 73 E HN 0.629 nan 8.360 nan 0.000 0.496 74 N N 0.115 118.539 118.700 -0.460 0.000 2.571 74 N HA -0.052 4.688 4.740 -0.000 0.000 0.189 74 N C 0.316 175.606 175.510 -0.367 0.000 1.154 74 N CA 0.528 53.175 53.050 -0.671 0.000 0.907 74 N CB -0.067 37.579 38.487 -1.401 0.000 0.977 74 N HN 0.324 nan 8.380 nan 0.000 0.449 75 W N 1.668 122.958 121.300 -0.017 0.000 2.595 75 W HA -0.036 4.624 4.660 -0.000 0.000 0.257 75 W C 1.712 178.288 176.519 0.096 0.000 1.267 75 W CA 0.254 57.719 57.345 0.201 0.000 1.300 75 W CB -0.332 29.241 29.460 0.187 0.000 1.120 75 W HN 0.246 nan 8.180 nan 0.000 0.618 76 N N 0.573 119.403 118.700 0.217 0.000 2.515 76 N HA -0.049 4.691 4.740 -0.000 0.000 0.185 76 N C 0.572 176.139 175.510 0.095 0.000 1.109 76 N CA 0.341 53.474 53.050 0.139 0.000 0.903 76 N CB -0.434 38.106 38.487 0.088 0.000 0.969 76 N HN 0.032 nan 8.380 nan 0.000 0.450 77 R N 0.327 120.875 120.500 0.079 0.000 2.822 77 R HA 0.230 4.570 4.340 -0.000 0.000 0.277 77 R C -2.150 174.198 176.300 0.080 0.000 1.102 77 R CA -1.412 54.722 56.100 0.056 0.000 1.207 77 R CB -0.447 29.871 30.300 0.031 0.000 1.139 77 R HN 0.118 nan 8.270 nan 0.000 0.557 78 P HA -0.052 nan 4.420 nan 0.000 0.263 78 P C -0.147 177.193 177.300 0.067 0.000 1.195 78 P CA 0.440 63.575 63.100 0.060 0.000 0.762 78 P CB 0.786 32.513 31.700 0.045 0.000 0.799 79 A N 4.747 127.611 122.820 0.073 0.000 1.915 79 A HA -0.297 4.022 4.320 -0.000 0.000 0.220 79 A C 2.009 179.622 177.584 0.048 0.000 1.198 79 A CA 1.991 54.075 52.037 0.078 0.000 0.647 79 A CB -1.090 17.952 19.000 0.070 0.000 0.825 79 A HN 0.688 nan 8.150 nan 0.000 0.456 80 Q N -0.471 119.349 119.800 0.033 0.000 2.167 80 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 80 Q C 1.806 177.809 176.000 0.005 0.000 0.970 80 Q CA 1.758 57.569 55.803 0.015 0.000 0.855 80 Q CB -0.555 28.192 28.738 0.015 0.000 0.911 80 Q HN 0.855 nan 8.270 nan 0.000 0.438 81 E N 0.791 121.004 120.200 0.021 0.000 2.107 81 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 81 E C 2.076 178.659 176.600 -0.027 0.000 0.982 81 E CA 0.934 57.349 56.400 0.024 0.000 0.809 81 E CB 0.276 30.015 29.700 0.064 0.000 0.756 81 E HN 0.232 nan 8.360 nan 0.000 0.459 82 V N 0.655 120.562 119.914 -0.012 0.000 2.358 82 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 82 V C 2.351 178.342 176.094 -0.173 0.000 1.047 82 V CA 1.807 64.066 62.300 -0.069 0.000 1.035 82 V CB -0.394 31.451 31.823 0.038 0.000 0.658 82 V HN 0.225 nan 8.190 nan 0.000 0.452 83 S N 0.465 116.109 115.700 -0.094 0.000 2.368 83 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 83 S C 2.205 176.704 174.600 -0.168 0.000 1.030 83 S CA 1.461 59.597 58.200 -0.107 0.000 0.999 83 S CB -0.489 62.684 63.200 -0.045 0.000 0.844 83 S HN 0.651 nan 8.310 nan 0.000 0.459 84 A N 1.051 123.781 122.820 -0.150 0.000 2.015 84 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 84 A C 2.079 179.481 177.584 -0.304 0.000 1.163 84 A CA 0.832 52.770 52.037 -0.166 0.000 0.646 84 A CB -0.566 18.378 19.000 -0.093 0.000 0.806 84 A HN 0.434 nan 8.150 nan 0.000 0.448 85 L N -0.946 120.018 121.223 -0.431 0.000 2.005 85 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 85 L C 2.801 178.969 176.870 -1.170 0.000 1.072 85 L CA 1.256 55.596 54.840 -0.833 0.000 0.744 85 L CB -0.410 41.167 42.059 -0.803 0.000 0.895 85 L HN 0.358 nan 8.230 nan 0.000 0.433 86 M N -0.855 118.267 119.600 -0.796 0.000 2.108 86 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 86 M C 2.140 178.232 176.300 -0.346 0.000 1.066 86 M CA 1.592 56.540 55.300 -0.587 0.000 1.107 86 M CB -1.119 31.258 32.600 -0.372 0.000 1.356 86 M HN 0.185 nan 8.290 nan 0.000 0.406 87 E N 0.313 120.357 120.200 -0.260 0.000 2.152 87 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 87 E C 2.067 178.640 176.600 -0.044 0.000 0.983 87 E CA 0.741 57.073 56.400 -0.114 0.000 0.818 87 E CB -0.568 29.079 29.700 -0.089 0.000 0.758 87 E HN 0.382 nan 8.360 nan 0.000 0.467 88 L N 0.248 121.381 121.223 -0.149 0.000 2.093 88 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 88 L C 1.913 178.905 176.870 0.204 0.000 1.085 88 L CA 1.476 56.323 54.840 0.012 0.000 0.755 88 L CB -0.578 41.407 42.059 -0.122 0.000 0.904 88 L HN -0.087 nan 8.230 nan 0.000 0.435 89 F N -0.975 118.953 119.950 -0.036 0.000 2.186 89 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 89 F C 2.577 178.345 175.800 -0.054 0.000 1.090 89 F CA 1.008 58.958 58.000 -0.082 0.000 1.307 89 F CB -1.489 37.368 39.000 -0.237 0.000 1.019 89 F HN -0.093 nan 8.300 nan 0.000 0.489 90 V N -1.194 118.804 119.914 0.140 0.000 2.343 90 V HA -0.303 3.816 4.120 -0.000 0.000 0.247 90 V C 2.182 178.341 176.094 0.109 0.000 1.051 90 V CA 1.762 64.110 62.300 0.081 0.000 1.036 90 V CB -0.787 31.065 31.823 0.049 0.000 0.654 90 V HN 0.550 nan 8.190 nan 0.000 0.451 91 W N 0.799 122.098 121.300 -0.001 0.000 2.363 91 W HA -0.150 4.510 4.660 -0.001 0.000 0.296 91 W C 2.342 178.872 176.519 0.019 0.000 1.212 91 W CA 1.855 59.203 57.345 0.004 0.000 1.260 91 W CB -0.271 29.186 29.460 -0.005 0.000 1.131 91 W HN 0.195 nan 8.180 nan 0.000 0.530 92 A N 0.225 123.040 122.820 -0.009 0.000 1.898 92 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 92 A C 2.093 179.555 177.584 -0.204 0.000 1.181 92 A CA 1.626 53.552 52.037 -0.185 0.000 0.620 92 A CB -1.021 18.027 19.000 0.080 0.000 0.819 92 A HN 0.358 nan 8.150 nan 0.000 0.442 93 L N -0.280 120.882 121.223 -0.102 0.000 1.989 93 L HA -0.238 4.101 4.340 -0.000 0.000 0.211 93 L C 2.175 178.957 176.870 -0.146 0.000 1.071 93 L CA 1.800 56.581 54.840 -0.099 0.000 0.749 93 L CB -0.792 41.234 42.059 -0.055 0.000 0.890 93 L HN 0.341 nan 8.230 nan 0.000 0.431 94 D N -0.681 119.612 120.400 -0.179 0.000 2.144 94 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 94 D C 2.356 178.496 176.300 -0.266 0.000 0.984 94 D CA 1.697 55.585 54.000 -0.187 0.000 0.834 94 D CB -0.098 40.605 40.800 -0.162 0.000 0.955 94 D HN 0.307 nan 8.370 nan 0.000 0.465 95 S N -0.073 115.344 115.700 -0.472 0.000 2.436 95 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 95 S C 1.497 175.930 174.600 -0.279 0.000 1.014 95 S CA 0.624 58.538 58.200 -0.477 0.000 0.950 95 S CB 0.175 62.815 63.200 -0.934 0.000 0.784 95 S HN 0.065 nan 8.310 nan 0.000 0.504 96 E N 0.546 120.608 120.200 -0.230 0.000 2.413 96 E HA 0.158 4.508 4.350 -0.000 0.000 0.203 96 E C 2.101 178.664 176.600 -0.062 0.000 0.957 96 E CA 0.499 56.823 56.400 -0.126 0.000 0.950 96 E CB -0.455 29.177 29.700 -0.113 0.000 0.957 96 E HN 0.391 nan 8.360 nan 0.000 0.497 97 V N 2.130 122.006 119.914 -0.064 0.000 2.324 97 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 97 V C 1.969 178.079 176.094 0.027 0.000 1.060 97 V CA 1.867 64.153 62.300 -0.024 0.000 1.042 97 V CB -0.122 31.675 31.823 -0.043 0.000 0.650 97 V HN 0.078 nan 8.190 nan 0.000 0.450 98 K N -0.096 120.317 120.400 0.022 0.000 2.097 98 K HA -0.072 4.247 4.320 -0.000 0.000 0.205 98 K C 2.464 179.123 176.600 0.098 0.000 1.050 98 K CA 1.644 57.972 56.287 0.067 0.000 0.938 98 K CB -0.925 31.597 32.500 0.036 0.000 0.718 98 K HN 0.541 nan 8.250 nan 0.000 0.442 99 S N 1.016 116.765 115.700 0.082 0.000 2.383 99 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 99 S C 2.022 176.764 174.600 0.237 0.000 1.026 99 S CA 0.632 58.927 58.200 0.159 0.000 0.981 99 S CB -0.121 63.150 63.200 0.119 0.000 0.818 99 S HN 0.188 nan 8.310 nan 0.000 0.472 100 L N 0.402 121.702 121.223 0.127 0.000 2.046 100 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 100 L C 2.618 179.592 176.870 0.172 0.000 1.077 100 L CA 1.792 56.702 54.840 0.117 0.000 0.747 100 L CB -0.711 41.383 42.059 0.057 0.000 0.896 100 L HN 0.406 nan 8.230 nan 0.000 0.432 101 H N 0.506 119.603 119.070 0.044 0.000 2.321 101 H HA -0.099 4.456 4.556 -0.000 0.000 0.300 101 H C 2.396 177.735 175.328 0.019 0.000 1.087 101 H CA 1.660 57.722 56.048 0.022 0.000 1.319 101 H CB 0.059 29.823 29.762 0.004 0.000 1.379 101 H HN 0.044 nan 8.280 nan 0.000 0.501 102 R N -0.803 119.684 120.500 -0.022 0.000 2.127 102 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 102 R C 1.239 177.418 176.300 -0.202 0.000 1.134 102 R CA 1.554 57.557 56.100 -0.163 0.000 0.975 102 R CB -0.248 29.968 30.300 -0.141 0.000 0.865 102 R HN 0.546 nan 8.270 nan 0.000 0.447 103 H N -0.556 118.481 119.070 -0.056 0.000 2.536 103 H HA 0.086 4.642 4.556 -0.000 0.000 0.276 103 H C 0.227 175.528 175.328 -0.045 0.000 1.019 103 H CA 0.046 56.068 56.048 -0.045 0.000 1.159 103 H CB -0.006 29.742 29.762 -0.023 0.000 1.373 103 H HN 0.109 nan 8.280 nan 0.000 0.584 104 N N -0.051 118.658 118.700 0.014 0.000 2.747 104 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 104 N C -1.204 174.331 175.510 0.042 0.000 1.107 104 N CA 0.467 53.520 53.050 0.005 0.000 0.707 104 N CB -1.390 37.085 38.487 -0.020 0.000 1.054 104 N HN 0.106 nan 8.380 nan 0.000 0.555 105 V N 0.884 120.841 119.914 0.072 0.000 2.465 105 V HA 0.302 4.421 4.120 -0.000 0.000 0.279 105 V C 1.047 177.172 176.094 0.052 0.000 1.045 105 V CA -0.541 61.790 62.300 0.051 0.000 0.938 105 V CB 1.516 33.368 31.823 0.048 0.000 0.986 105 V HN 0.243 nan 8.190 nan 0.000 0.467 106 R N 3.979 124.493 120.500 0.023 0.000 2.221 106 R HA 0.504 4.843 4.340 -0.000 0.000 0.327 106 R C -1.047 175.254 176.300 0.001 0.000 1.033 106 R CA -0.650 55.459 56.100 0.015 0.000 0.887 106 R CB 0.877 31.175 30.300 -0.002 0.000 1.057 106 R HN 0.583 nan 8.270 nan 0.000 0.455 107 L N 4.802 126.026 121.223 0.002 0.000 2.264 107 L HA 0.494 4.833 4.340 -0.000 0.000 0.289 107 L C -0.986 175.879 176.870 -0.008 0.000 1.044 107 L CA -0.106 54.730 54.840 -0.007 0.000 0.807 107 L CB 1.021 43.074 42.059 -0.010 0.000 1.192 107 L HN 0.593 nan 8.230 nan 0.000 0.425 108 R N 5.032 125.527 120.500 -0.009 0.000 2.628 108 R HA 0.549 4.889 4.340 -0.000 0.000 0.288 108 R C -1.387 174.920 176.300 0.012 0.000 0.980 108 R CA -0.759 55.343 56.100 0.003 0.000 0.891 108 R CB 1.858 32.157 30.300 -0.002 0.000 1.188 108 R HN 0.541 nan 8.270 nan 0.000 0.450 109 I N 4.134 124.725 120.570 0.036 0.000 2.354 109 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 109 I C 0.327 176.504 176.117 0.100 0.000 0.989 109 I CA -0.510 60.822 61.300 0.053 0.000 1.188 109 I CB 1.280 39.323 38.000 0.072 0.000 1.342 109 I HN 0.471 nan 8.210 nan 0.000 0.457 110 I N 3.704 124.342 120.570 0.114 0.000 2.441 110 I HA 1.043 5.213 4.170 -0.000 0.000 0.295 110 I C 0.201 176.491 176.117 0.288 0.000 0.994 110 I CA -0.290 61.140 61.300 0.217 0.000 1.144 110 I CB 1.568 39.679 38.000 0.185 0.000 1.314 110 I HN 0.697 nan 8.210 nan 0.000 0.445 111 G N 3.872 112.845 108.800 0.288 0.000 2.347 111 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.341 111 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.341 111 G C -1.829 172.813 174.900 -0.431 0.000 1.287 111 G CA -0.712 44.251 45.100 -0.228 0.000 0.984 111 G HN 0.857 nan 8.290 nan 0.000 0.526 112 D N 0.767 120.692 120.400 -0.792 0.000 2.453 112 D HA 0.387 5.026 4.640 -0.000 0.000 0.223 112 D C 1.961 178.000 176.300 -0.435 0.000 1.183 112 D CA 0.484 54.236 54.000 -0.412 0.000 0.933 112 D CB 0.566 41.088 40.800 -0.463 0.000 1.038 112 D HN 0.642 nan 8.370 nan 0.000 0.513 113 T N -0.467 113.915 114.554 -0.286 0.000 3.113 113 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 113 T C 1.722 176.275 174.700 -0.245 0.000 1.143 113 T CA 0.422 62.296 62.100 -0.377 0.000 1.090 113 T CB -0.004 68.885 68.868 0.036 0.000 0.922 113 T HN 0.124 nan 8.240 nan 0.000 0.521 114 S N 1.944 117.554 115.700 -0.150 0.000 2.400 114 S HA -0.072 4.398 4.470 -0.000 0.000 0.232 114 S C 2.024 176.569 174.600 -0.093 0.000 1.025 114 S CA 0.702 58.860 58.200 -0.070 0.000 0.993 114 S CB -0.251 62.920 63.200 -0.048 0.000 0.808 114 S HN 0.458 nan 8.310 nan 0.000 0.478 115 R N 0.360 120.731 120.500 -0.215 0.000 2.316 115 R HA 0.183 4.523 4.340 -0.000 0.000 0.202 115 R C -0.293 176.088 176.300 0.135 0.000 1.029 115 R CA 0.186 56.190 56.100 -0.161 0.000 1.018 115 R CB -0.638 29.473 30.300 -0.314 0.000 0.888 115 R HN 0.340 nan 8.270 nan 0.000 0.471 116 F N 1.818 121.846 119.950 0.130 0.000 2.371 116 F HA 0.136 4.663 4.527 -0.001 0.000 0.329 116 F C 1.053 176.896 175.800 0.072 0.000 1.107 116 F CA -2.335 55.739 58.000 0.123 0.000 1.137 116 F CB -0.004 39.050 39.000 0.090 0.000 1.214 116 F HN 0.027 nan 8.300 nan 0.000 0.536 117 N N -0.665 118.192 118.700 0.262 0.000 2.482 117 N HA 0.070 4.810 4.740 -0.000 0.000 0.260 117 N C 0.670 176.251 175.510 0.117 0.000 1.236 117 N CA 0.016 53.150 53.050 0.139 0.000 0.938 117 N CB 0.407 38.946 38.487 0.086 0.000 1.128 117 N HN 0.439 nan 8.380 nan 0.000 0.448 118 S N 0.674 116.424 115.700 0.083 0.000 2.381 118 S HA -0.278 4.192 4.470 -0.000 0.000 0.230 118 S C 1.690 176.325 174.600 0.058 0.000 1.052 118 S CA 1.443 59.684 58.200 0.068 0.000 1.068 118 S CB -0.411 62.818 63.200 0.048 0.000 0.918 118 S HN 0.609 nan 8.310 nan 0.000 0.448 119 R N 0.061 120.588 120.500 0.044 0.000 2.083 119 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 119 R C 2.347 178.663 176.300 0.027 0.000 1.137 119 R CA 1.463 57.581 56.100 0.031 0.000 0.951 119 R CB -0.498 29.815 30.300 0.022 0.000 0.851 119 R HN 0.295 nan 8.270 nan 0.000 0.434 120 L N 1.262 122.499 121.223 0.023 0.000 2.056 120 L HA -0.167 4.172 4.340 -0.000 0.000 0.207 120 L C 1.882 178.784 176.870 0.054 0.000 1.078 120 L CA 1.767 56.604 54.840 -0.005 0.000 0.749 120 L CB -0.576 41.419 42.059 -0.106 0.000 0.901 120 L HN 0.187 nan 8.230 nan 0.000 0.433 121 Q N -0.903 118.970 119.800 0.121 0.000 2.170 121 Q HA -0.247 4.092 4.340 -0.000 0.000 0.203 121 Q C 2.066 178.117 176.000 0.084 0.000 0.976 121 Q CA 1.591 57.480 55.803 0.145 0.000 0.858 121 Q CB -0.073 28.753 28.738 0.147 0.000 0.907 121 Q HN 0.459 nan 8.270 nan 0.000 0.433 122 E N 0.789 121.024 120.200 0.058 0.000 2.072 122 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 122 E C 1.762 178.376 176.600 0.024 0.000 0.982 122 E CA 1.042 57.464 56.400 0.037 0.000 0.803 122 E CB 0.142 29.860 29.700 0.029 0.000 0.755 122 E HN 0.045 nan 8.360 nan 0.000 0.453 123 R N 0.193 120.704 120.500 0.019 0.000 2.081 123 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 123 R C 2.426 178.728 176.300 0.002 0.000 1.131 123 R CA 1.222 57.324 56.100 0.002 0.000 0.960 123 R CB -0.784 29.514 30.300 -0.005 0.000 0.856 123 R HN 0.314 nan 8.270 nan 0.000 0.436 124 I N -0.070 120.512 120.570 0.020 0.000 2.142 124 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 124 I C 2.619 178.750 176.117 0.024 0.000 1.078 124 I CA 1.365 62.681 61.300 0.028 0.000 1.343 124 I CB -0.345 37.700 38.000 0.074 0.000 1.046 124 I HN 0.163 nan 8.210 nan 0.000 0.405 125 R N 1.524 122.044 120.500 0.033 0.000 2.083 125 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 125 R C 2.279 178.581 176.300 0.003 0.000 1.137 125 R CA 1.804 57.918 56.100 0.024 0.000 0.951 125 R CB -0.096 30.222 30.300 0.029 0.000 0.851 125 R HN 0.298 nan 8.270 nan 0.000 0.434 126 K N -0.370 120.027 120.400 -0.004 0.000 2.097 126 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 126 K C 2.159 178.734 176.600 -0.041 0.000 1.050 126 K CA 1.629 57.903 56.287 -0.022 0.000 0.938 126 K CB 0.057 32.545 32.500 -0.020 0.000 0.718 126 K HN 0.130 nan 8.250 nan 0.000 0.442 127 S N 1.255 116.934 115.700 -0.035 0.000 2.383 127 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 127 S C 1.668 176.240 174.600 -0.047 0.000 1.026 127 S CA 1.141 59.313 58.200 -0.047 0.000 0.981 127 S CB -0.095 63.083 63.200 -0.037 0.000 0.818 127 S HN 0.329 nan 8.310 nan 0.000 0.472 128 E N 1.250 121.434 120.200 -0.027 0.000 2.150 128 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 128 E C 2.220 178.800 176.600 -0.034 0.000 0.985 128 E CA 0.886 57.273 56.400 -0.021 0.000 0.814 128 E CB -0.175 29.524 29.700 -0.001 0.000 0.752 128 E HN 0.514 nan 8.360 nan 0.000 0.466 129 A N 0.913 123.709 122.820 -0.040 0.000 2.016 129 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 129 A C 2.087 179.620 177.584 -0.085 0.000 1.162 129 A CA 0.528 52.538 52.037 -0.046 0.000 0.662 129 A CB -0.268 18.712 19.000 -0.033 0.000 0.812 129 A HN 0.217 nan 8.150 nan 0.000 0.450 130 L N 0.396 121.538 121.223 -0.135 0.000 2.093 130 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 130 L C 2.303 178.969 176.870 -0.340 0.000 1.085 130 L CA 2.676 57.350 54.840 -0.277 0.000 0.755 130 L CB -0.478 41.385 42.059 -0.327 0.000 0.904 130 L HN 0.463 nan 8.230 nan 0.000 0.435 131 T N -4.232 110.223 114.554 -0.164 0.000 3.069 131 T HA 0.304 4.654 4.350 -0.000 0.000 0.252 131 T C 1.733 176.441 174.700 0.014 0.000 1.053 131 T CA 0.280 62.366 62.100 -0.022 0.000 0.964 131 T CB -0.205 68.677 68.868 0.024 0.000 1.005 131 T HN 0.267 nan 8.240 nan 0.000 0.532 132 A N 1.651 124.463 122.820 -0.014 0.000 1.986 132 A HA 0.206 4.526 4.320 -0.000 0.000 0.220 132 A C 2.369 179.959 177.584 0.010 0.000 1.171 132 A CA 1.457 53.492 52.037 -0.003 0.000 0.640 132 A CB -1.225 17.769 19.000 -0.010 0.000 0.811 132 A HN 0.638 nan 8.150 nan 0.000 0.451 133 G N -0.967 107.850 108.800 0.028 0.000 3.088 133 G HA2 0.124 4.084 3.960 -0.000 0.000 0.217 133 G HA3 0.124 4.084 3.960 -0.000 0.000 0.217 133 G C 0.210 175.136 174.900 0.043 0.000 1.159 133 G CA -0.411 44.709 45.100 0.032 0.000 0.760 133 G HN 0.378 nan 8.290 nan 0.000 0.550 134 N N 0.831 119.569 118.700 0.062 0.000 2.453 134 N HA 0.182 4.922 4.740 -0.000 0.000 0.253 134 N C 1.236 176.757 175.510 0.019 0.000 1.252 134 N CA 0.708 53.790 53.050 0.053 0.000 0.917 134 N CB 1.426 39.965 38.487 0.088 0.000 1.117 134 N HN 0.152 nan 8.380 nan 0.000 0.442 135 T N -3.114 111.443 114.554 0.005 0.000 3.091 135 T HA 0.326 4.676 4.350 -0.000 0.000 0.277 135 T C 0.929 175.622 174.700 -0.013 0.000 0.996 135 T CA -0.297 61.799 62.100 -0.007 0.000 0.897 135 T CB 0.016 68.878 68.868 -0.010 0.000 1.109 135 T HN 0.358 nan 8.240 nan 0.000 0.534 136 G N 1.971 110.767 108.800 -0.008 0.000 3.137 136 G HA2 0.517 4.477 3.960 -0.000 0.000 0.163 136 G HA3 0.517 4.477 3.960 -0.000 0.000 0.163 136 G C -0.163 174.727 174.900 -0.018 0.000 1.602 136 G CA -0.784 44.309 45.100 -0.011 0.000 1.067 136 G HN 0.485 nan 8.290 nan 0.000 0.568 137 L N 0.702 121.916 121.223 -0.014 0.000 2.490 137 L HA 0.368 4.707 4.340 -0.000 0.000 0.274 137 L C 0.125 176.977 176.870 -0.030 0.000 1.201 137 L CA 0.386 55.212 54.840 -0.025 0.000 0.869 137 L CB 0.705 42.757 42.059 -0.012 0.000 1.123 137 L HN 0.247 nan 8.230 nan 0.000 0.484 138 T N 6.782 121.299 114.554 -0.061 0.000 2.744 138 T HA 0.436 4.786 4.350 -0.000 0.000 0.291 138 T C -0.628 174.031 174.700 -0.068 0.000 0.957 138 T CA -0.189 61.871 62.100 -0.067 0.000 1.002 138 T CB 0.649 69.456 68.868 -0.101 0.000 0.919 138 T HN 0.507 nan 8.240 nan 0.000 0.468 139 L N 5.394 126.595 121.223 -0.036 0.000 2.276 139 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 139 L C -0.654 176.201 176.870 -0.026 0.000 1.024 139 L CA -0.418 54.409 54.840 -0.022 0.000 0.826 139 L CB 0.569 42.626 42.059 -0.004 0.000 1.211 139 L HN 0.445 nan 8.230 nan 0.000 0.422 140 N N 6.908 125.593 118.700 -0.025 0.000 2.424 140 N HA 0.376 5.116 4.740 -0.000 0.000 0.271 140 N C -0.974 174.525 175.510 -0.018 0.000 0.985 140 N CA -0.460 52.578 53.050 -0.019 0.000 0.921 140 N CB 2.185 40.662 38.487 -0.017 0.000 1.149 140 N HN 0.446 nan 8.380 nan 0.000 0.492 141 I N 1.733 122.285 120.570 -0.030 0.000 2.307 141 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 141 I C 0.471 176.573 176.117 -0.025 0.000 1.021 141 I CA -0.964 60.300 61.300 -0.059 0.000 1.224 141 I CB 0.546 38.477 38.000 -0.114 0.000 1.376 141 I HN 0.378 nan 8.210 nan 0.000 0.470 142 A N 6.365 129.190 122.820 0.008 0.000 2.343 142 A HA 0.703 5.023 4.320 -0.000 0.000 0.305 142 A C 0.259 177.957 177.584 0.190 0.000 1.308 142 A CA -0.358 51.731 52.037 0.088 0.000 0.949 142 A CB 0.004 19.036 19.000 0.052 0.000 1.148 142 A HN 0.796 nan 8.150 nan 0.000 0.545 143 A N 3.557 126.498 122.820 0.202 0.000 2.332 143 A HA 0.645 4.964 4.320 -0.000 0.000 0.300 143 A C 0.434 178.252 177.584 0.390 0.000 1.153 143 A CA -0.296 51.898 52.037 0.261 0.000 0.764 143 A CB 0.044 19.101 19.000 0.095 0.000 1.174 143 A HN 1.376 nan 8.150 nan 0.000 0.467 144 N N 0.699 119.703 118.700 0.507 0.000 2.758 144 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 144 N C -0.922 174.604 175.510 0.027 0.000 1.076 144 N CA 0.521 53.787 53.050 0.360 0.000 0.696 144 N CB -0.910 37.627 38.487 0.082 0.000 0.979 144 N HN 0.830 nan 8.380 nan 0.000 0.550 145 Y N 0.047 120.389 120.300 0.070 0.000 2.446 145 Y HA 0.678 5.228 4.550 -0.001 0.000 0.338 145 Y C 0.253 176.279 175.900 0.211 0.000 1.055 145 Y CA 0.341 58.453 58.100 0.021 0.000 1.101 145 Y CB 1.963 40.531 38.460 0.181 0.000 1.221 145 Y HN 0.107 nan 8.280 nan 0.000 0.460 146 G N 1.491 109.917 108.800 -0.625 0.000 2.719 146 G HA2 0.420 4.380 3.960 -0.000 0.000 0.298 146 G HA3 0.420 4.380 3.960 -0.000 0.000 0.298 146 G C 0.198 174.802 174.900 -0.493 0.000 1.411 146 G CA -0.356 44.610 45.100 -0.223 0.000 0.991 146 G HN 1.040 nan 8.290 nan 0.000 0.509 147 G N 0.505 109.254 108.800 -0.084 0.000 2.402 147 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 147 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 147 G C 1.634 176.560 174.900 0.043 0.000 1.162 147 G CA 0.677 45.807 45.100 0.050 0.000 0.777 147 G HN 0.593 nan 8.290 nan 0.000 0.539 148 R N -0.974 119.564 120.500 0.064 0.000 2.073 148 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 148 R C 2.275 178.592 176.300 0.028 0.000 1.134 148 R CA 1.414 57.548 56.100 0.056 0.000 0.952 148 R CB -0.521 29.823 30.300 0.074 0.000 0.850 148 R HN 0.548 nan 8.270 nan 0.000 0.433 149 W N 2.699 123.926 121.300 -0.121 0.000 2.321 149 W HA -0.272 4.387 4.660 -0.001 0.000 0.306 149 W C 1.770 178.207 176.519 -0.137 0.000 1.217 149 W CA 1.934 59.204 57.345 -0.125 0.000 1.257 149 W CB -0.394 28.977 29.460 -0.149 0.000 1.145 149 W HN 0.078 nan 8.180 nan 0.000 0.509 150 D N 0.412 120.685 120.400 -0.211 0.000 2.092 150 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 150 D C 2.050 178.124 176.300 -0.376 0.000 0.994 150 D CA 2.453 56.225 54.000 -0.380 0.000 0.828 150 D CB -0.606 40.218 40.800 0.040 0.000 0.963 150 D HN 0.325 nan 8.370 nan 0.000 0.450 151 I N -0.086 120.353 120.570 -0.219 0.000 2.208 151 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 151 I C 2.567 178.515 176.117 -0.281 0.000 1.097 151 I CA 0.606 61.766 61.300 -0.233 0.000 1.363 151 I CB -0.094 37.856 38.000 -0.083 0.000 1.051 151 I HN -0.051 nan 8.210 nan 0.000 0.413 152 V N 0.214 119.960 119.914 -0.280 0.000 2.490 152 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 152 V C 2.468 178.355 176.094 -0.344 0.000 1.061 152 V CA 1.473 63.612 62.300 -0.269 0.000 1.064 152 V CB -0.692 31.002 31.823 -0.215 0.000 0.670 152 V HN 0.448 nan 8.190 nan 0.000 0.461 153 Q N 0.444 119.920 119.800 -0.538 0.000 2.084 153 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 153 Q C 2.450 178.270 176.000 -0.299 0.000 0.978 153 Q CA 1.909 57.421 55.803 -0.485 0.000 0.844 153 Q CB -0.958 27.335 28.738 -0.743 0.000 0.898 153 Q HN 0.659 nan 8.270 nan 0.000 0.426 154 G N 0.197 108.821 108.800 -0.294 0.000 2.408 154 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 154 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 154 G C 1.610 176.374 174.900 -0.226 0.000 1.150 154 G CA 0.757 45.739 45.100 -0.195 0.000 0.776 154 G HN 0.262 nan 8.290 nan 0.000 0.542 155 V N 0.501 120.270 119.914 -0.242 0.000 2.490 155 V HA -0.152 3.967 4.120 -0.000 0.000 0.250 155 V C 2.915 178.905 176.094 -0.174 0.000 1.061 155 V CA 1.883 64.058 62.300 -0.208 0.000 1.064 155 V CB -0.419 31.301 31.823 -0.171 0.000 0.670 155 V HN 0.309 nan 8.190 nan 0.000 0.461 156 R N -0.417 119.985 120.500 -0.163 0.000 2.075 156 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 156 R C 2.404 178.637 176.300 -0.112 0.000 1.126 156 R CA 1.352 57.377 56.100 -0.125 0.000 0.963 156 R CB -0.291 29.938 30.300 -0.118 0.000 0.858 156 R HN 0.573 nan 8.270 nan 0.000 0.435 157 Q N 0.249 119.983 119.800 -0.109 0.000 2.234 157 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 157 Q C 1.872 177.789 176.000 -0.139 0.000 0.980 157 Q CA 1.080 56.843 55.803 -0.067 0.000 0.869 157 Q CB 0.059 28.836 28.738 0.065 0.000 0.912 157 Q HN 0.369 nan 8.270 nan 0.000 0.436 158 L N -0.869 120.218 121.223 -0.226 0.000 2.307 158 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 158 L C 2.274 179.052 176.870 -0.153 0.000 1.099 158 L CA 0.329 55.017 54.840 -0.253 0.000 0.816 158 L CB -0.299 41.561 42.059 -0.333 0.000 0.952 158 L HN 0.166 nan 8.230 nan 0.000 0.455 159 A N 0.058 122.803 122.820 -0.126 0.000 1.855 159 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 159 A C 2.163 179.704 177.584 -0.072 0.000 1.191 159 A CA 1.205 53.188 52.037 -0.090 0.000 0.613 159 A CB -0.343 18.610 19.000 -0.080 0.000 0.829 159 A HN 0.277 nan 8.150 nan 0.000 0.442 160 E N 0.417 120.577 120.200 -0.067 0.000 2.048 160 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 160 E C 1.991 178.563 176.600 -0.046 0.000 1.021 160 E CA 1.685 58.056 56.400 -0.048 0.000 0.825 160 E CB -0.417 29.259 29.700 -0.040 0.000 0.756 160 E HN 0.580 nan 8.360 nan 0.000 0.454 161 K N 0.405 120.771 120.400 -0.056 0.000 2.089 161 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 161 K C 2.279 178.851 176.600 -0.048 0.000 1.048 161 K CA 1.432 57.688 56.287 -0.050 0.000 0.926 161 K CB -0.384 32.076 32.500 -0.067 0.000 0.714 161 K HN 0.041 nan 8.250 nan 0.000 0.448 162 V N 1.340 121.220 119.914 -0.057 0.000 2.427 162 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 162 V C 2.400 178.473 176.094 -0.036 0.000 1.051 162 V CA 1.546 63.818 62.300 -0.047 0.000 1.048 162 V CB -0.452 31.339 31.823 -0.053 0.000 0.666 162 V HN 0.389 nan 8.190 nan 0.000 0.456 163 Q N -0.356 119.423 119.800 -0.035 0.000 2.369 163 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 163 Q C 1.748 177.734 176.000 -0.022 0.000 0.963 163 Q CA 0.957 56.744 55.803 -0.027 0.000 0.894 163 Q CB 0.096 28.818 28.738 -0.027 0.000 0.965 163 Q HN 0.677 nan 8.270 nan 0.000 0.475 164 Q N -1.275 118.511 119.800 -0.023 0.000 2.222 164 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 164 Q C 0.585 176.575 176.000 -0.017 0.000 0.877 164 Q CA 0.274 56.066 55.803 -0.018 0.000 0.958 164 Q CB 0.666 29.393 28.738 -0.017 0.000 1.075 164 Q HN 0.510 nan 8.270 nan 0.000 0.483 165 G N 1.568 110.356 108.800 -0.019 0.000 2.269 165 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.277 165 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.277 165 G C 0.671 175.561 174.900 -0.017 0.000 1.008 165 G CA 0.710 45.799 45.100 -0.018 0.000 0.774 165 G HN 0.386 nan 8.290 nan 0.000 0.511 166 N N -1.110 117.578 118.700 -0.020 0.000 2.422 166 N HA 0.201 4.941 4.740 -0.000 0.000 0.181 166 N C 0.381 175.876 175.510 -0.024 0.000 1.080 166 N CA 0.778 53.816 53.050 -0.019 0.000 0.893 166 N CB 0.414 38.890 38.487 -0.018 0.000 0.973 166 N HN 0.576 nan 8.380 nan 0.000 0.456 167 L N 0.345 121.550 121.223 -0.030 0.000 2.506 167 L HA 0.332 4.672 4.340 -0.000 0.000 0.257 167 L C -1.562 175.288 176.870 -0.034 0.000 0.964 167 L CA -0.567 54.251 54.840 -0.036 0.000 0.836 167 L CB 2.082 44.108 42.059 -0.054 0.000 1.384 167 L HN -0.242 nan 8.230 nan 0.000 0.410 168 Q N 4.181 123.963 119.800 -0.030 0.000 2.271 168 Q HA 0.411 4.751 4.340 -0.000 0.000 0.258 168 Q C -1.998 173.984 176.000 -0.031 0.000 0.936 168 Q CA -2.132 53.655 55.803 -0.026 0.000 0.909 168 Q CB 1.866 30.593 28.738 -0.019 0.000 1.253 168 Q HN 0.411 nan 8.270 nan 0.000 0.440 169 P HA -0.216 nan 4.420 nan 0.000 0.217 169 P C 0.059 177.344 177.300 -0.025 0.000 1.148 169 P CA 1.643 64.725 63.100 -0.031 0.000 0.834 169 P CB 0.264 31.949 31.700 -0.026 0.000 0.783 170 D N -2.129 118.260 120.400 -0.018 0.000 2.328 170 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 170 D C 1.466 177.759 176.300 -0.011 0.000 1.066 170 D CA 0.297 54.290 54.000 -0.012 0.000 0.861 170 D CB -0.611 40.184 40.800 -0.008 0.000 0.912 170 D HN 0.265 nan 8.370 nan 0.000 0.521 171 Q N 0.187 119.976 119.800 -0.018 0.000 2.339 171 Q HA 0.182 4.522 4.340 -0.000 0.000 0.205 171 Q C 0.602 176.590 176.000 -0.020 0.000 0.925 171 Q CA 0.049 55.842 55.803 -0.017 0.000 0.898 171 Q CB 0.710 29.435 28.738 -0.022 0.000 1.013 171 Q HN 0.401 nan 8.270 nan 0.000 0.504 172 I N 3.859 124.410 120.570 -0.031 0.000 2.668 172 I HA -0.081 4.089 4.170 -0.000 0.000 0.285 172 I C -0.156 175.956 176.117 -0.007 0.000 1.168 172 I CA 0.198 61.475 61.300 -0.039 0.000 1.424 172 I CB -0.008 37.955 38.000 -0.060 0.000 1.377 172 I HN 0.196 nan 8.210 nan 0.000 0.560 173 D N 3.741 124.147 120.400 0.010 0.000 2.652 173 D HA 0.198 4.838 4.640 -0.000 0.000 0.285 173 D C 0.317 176.681 176.300 0.106 0.000 1.173 173 D CA -0.729 53.303 54.000 0.052 0.000 0.981 173 D CB 0.637 41.465 40.800 0.046 0.000 1.440 173 D HN 0.412 nan 8.370 nan 0.000 0.485 174 E N -0.381 119.923 120.200 0.173 0.000 2.033 174 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 174 E C 1.409 178.209 176.600 0.334 0.000 1.011 174 E CA 1.396 57.998 56.400 0.336 0.000 0.815 174 E CB 0.030 29.874 29.700 0.239 0.000 0.755 174 E HN 0.437 nan 8.360 nan 0.000 0.451 175 E N 0.355 120.676 120.200 0.202 0.000 2.118 175 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 175 E C 1.964 178.631 176.600 0.112 0.000 0.992 175 E CA 0.901 57.401 56.400 0.166 0.000 0.804 175 E CB -0.254 29.512 29.700 0.110 0.000 0.741 175 E HN 0.331 nan 8.360 nan 0.000 0.458 176 M N 0.087 119.728 119.600 0.069 0.000 2.132 176 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 176 M C 2.122 178.411 176.300 -0.018 0.000 1.065 176 M CA 1.069 56.382 55.300 0.022 0.000 1.122 176 M CB 0.012 32.594 32.600 -0.030 0.000 1.365 176 M HN 0.139 nan 8.290 nan 0.000 0.411 177 L N 0.861 122.032 121.223 -0.086 0.000 2.141 177 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 177 L C 1.786 178.429 176.870 -0.379 0.000 1.094 177 L CA 1.837 56.500 54.840 -0.295 0.000 0.763 177 L CB -1.152 40.643 42.059 -0.441 0.000 0.908 177 L HN 0.371 nan 8.230 nan 0.000 0.437 178 N N -0.812 117.817 118.700 -0.119 0.000 2.223 178 N HA -0.198 4.542 4.740 -0.000 0.000 0.185 178 N C 1.662 177.133 175.510 -0.066 0.000 1.016 178 N CA 1.092 54.171 53.050 0.049 0.000 0.863 178 N CB -0.051 38.663 38.487 0.379 0.000 0.983 178 N HN 0.394 nan 8.380 nan 0.000 0.429 179 Q N -0.793 118.944 119.800 -0.104 0.000 2.482 179 Q HA 0.003 4.343 4.340 -0.000 0.000 0.209 179 Q C 0.286 175.770 176.000 -0.860 0.000 0.961 179 Q CA 0.684 56.261 55.803 -0.377 0.000 0.945 179 Q CB 0.089 28.733 28.738 -0.157 0.000 1.012 179 Q HN 0.695 nan 8.270 nan 0.000 0.515 180 H N -0.749 118.007 119.070 -0.524 0.000 2.674 180 H HA 0.182 4.738 4.556 -0.000 0.000 0.274 180 H C 0.534 175.662 175.328 -0.334 0.000 1.121 180 H CA -0.121 55.668 56.048 -0.431 0.000 1.132 180 H CB 1.089 30.657 29.762 -0.324 0.000 1.606 180 H HN -0.016 nan 8.280 nan 0.000 0.558 181 V N -1.207 118.567 119.914 -0.233 0.000 2.966 181 V HA 0.330 4.449 4.120 -0.000 0.000 0.317 181 V C 0.899 177.043 176.094 0.085 0.000 1.070 181 V CA -1.130 61.075 62.300 -0.158 0.000 1.008 181 V CB 1.298 32.933 31.823 -0.312 0.000 1.070 181 V HN 0.110 nan 8.190 nan 0.000 0.457 182 C N 4.039 123.409 119.300 0.116 0.000 2.597 182 C HA 0.238 4.698 4.460 -0.000 0.000 0.412 182 C C 1.581 176.655 174.990 0.139 0.000 1.348 182 C CA 0.579 59.703 59.018 0.177 0.000 1.769 182 C CB -0.981 26.919 27.740 0.267 0.000 2.641 182 C HN 1.091 nan 8.230 nan 0.000 0.612 183 M N 0.477 120.116 119.600 0.066 0.000 2.856 183 M HA -0.241 4.239 4.480 -0.000 0.000 0.189 183 M C 0.864 177.156 176.300 -0.014 0.000 0.612 183 M CA 1.412 56.716 55.300 0.006 0.000 0.673 183 M CB -2.108 30.544 32.600 0.085 0.000 2.440 183 M HN 1.076 nan 8.290 nan 0.000 0.437 184 H N 0.517 119.609 119.070 0.038 0.000 2.518 184 H HA -0.033 4.523 4.556 -0.000 0.000 0.289 184 H C 1.631 176.980 175.328 0.035 0.000 1.051 184 H CA 1.595 57.669 56.048 0.044 0.000 1.280 184 H CB -0.285 29.483 29.762 0.010 0.000 1.380 184 H HN 0.781 nan 8.280 nan 0.000 0.566 185 E N 1.273 121.207 120.200 -0.444 0.000 2.479 185 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 185 E C 0.093 176.636 176.600 -0.095 0.000 1.049 185 E CA -0.127 56.134 56.400 -0.232 0.000 0.870 185 E CB 0.240 29.763 29.700 -0.295 0.000 0.944 185 E HN 0.466 nan 8.360 nan 0.000 0.492 186 L N 1.071 122.258 121.223 -0.060 0.000 2.365 186 L HA 0.552 4.891 4.340 -0.000 0.000 0.267 186 L C 0.484 177.389 176.870 0.059 0.000 1.033 186 L CA -1.120 53.709 54.840 -0.020 0.000 0.802 186 L CB 1.079 43.108 42.059 -0.049 0.000 1.267 186 L HN -0.002 nan 8.230 nan 0.000 0.457 187 A N 1.860 124.720 122.820 0.068 0.000 2.483 187 A HA 0.326 4.646 4.320 -0.000 0.000 0.238 187 A C -2.149 175.567 177.584 0.219 0.000 1.070 187 A CA -0.795 51.311 52.037 0.115 0.000 0.770 187 A CB -0.747 18.309 19.000 0.094 0.000 1.008 187 A HN 0.461 nan 8.150 nan 0.000 0.497 188 P HA 0.113 nan 4.420 nan 0.000 0.271 188 P C -0.395 176.894 177.300 -0.018 0.000 1.233 188 P CA -0.168 62.987 63.100 0.092 0.000 0.789 188 P CB 0.405 32.156 31.700 0.085 0.000 0.951 189 V N 2.743 122.507 119.914 -0.250 0.000 2.479 189 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 189 V C 1.375 177.370 176.094 -0.165 0.000 1.031 189 V CA 0.719 62.740 62.300 -0.465 0.000 1.038 189 V CB 0.066 31.539 31.823 -0.582 0.000 0.981 189 V HN 0.542 nan 8.190 nan 0.000 0.478 190 D N 3.104 123.434 120.400 -0.117 0.000 2.216 190 D HA 0.131 4.771 4.640 -0.000 0.000 0.208 190 D C 0.179 176.449 176.300 -0.050 0.000 0.960 190 D CA 0.795 54.772 54.000 -0.037 0.000 0.861 190 D CB 0.649 41.348 40.800 -0.169 0.000 0.985 190 D HN 0.351 nan 8.370 nan 0.000 0.493 191 L N 0.655 121.783 121.223 -0.158 0.000 2.464 191 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 191 L C -1.537 175.268 176.870 -0.109 0.000 0.965 191 L CA -0.731 54.041 54.840 -0.113 0.000 0.833 191 L CB 2.356 44.271 42.059 -0.241 0.000 1.296 191 L HN -0.341 nan 8.230 nan 0.000 0.405 192 V N 6.210 126.073 119.914 -0.086 0.000 2.417 192 V HA 0.536 4.656 4.120 -0.000 0.000 0.291 192 V C -0.045 175.971 176.094 -0.131 0.000 1.024 192 V CA -0.357 61.884 62.300 -0.098 0.000 0.861 192 V CB 1.556 33.325 31.823 -0.090 0.000 0.985 192 V HN 0.622 nan 8.190 nan 0.000 0.436 193 I N 5.032 125.516 120.570 -0.144 0.000 2.404 193 I HA 0.572 4.742 4.170 -0.000 0.000 0.293 193 I C 0.061 176.064 176.117 -0.190 0.000 0.992 193 I CA -0.433 60.789 61.300 -0.129 0.000 1.149 193 I CB 1.623 39.500 38.000 -0.205 0.000 1.315 193 I HN 0.553 nan 8.210 nan 0.000 0.446 194 R N 4.905 125.292 120.500 -0.189 0.000 2.409 194 R HA 0.481 4.821 4.340 -0.000 0.000 0.313 194 R C -0.349 175.978 176.300 0.045 0.000 0.953 194 R CA -0.416 55.624 56.100 -0.100 0.000 0.849 194 R CB 1.286 31.574 30.300 -0.020 0.000 1.171 194 R HN 0.788 nan 8.270 nan 0.000 0.458 195 T N 0.449 115.016 114.554 0.022 0.000 2.824 195 T HA 0.492 4.842 4.350 -0.000 0.000 0.277 195 T C 1.121 175.910 174.700 0.150 0.000 0.975 195 T CA 0.274 62.456 62.100 0.138 0.000 0.966 195 T CB 1.498 70.487 68.868 0.202 0.000 1.054 195 T HN 0.830 nan 8.240 nan 0.000 0.533 196 G N -0.577 108.326 108.800 0.172 0.000 2.199 196 G HA2 0.112 4.072 3.960 -0.000 0.000 0.254 196 G HA3 0.112 4.072 3.960 -0.000 0.000 0.254 196 G C 1.246 176.212 174.900 0.110 0.000 0.982 196 G CA 0.588 45.770 45.100 0.136 0.000 0.632 196 G HN 2.376 nan 8.290 nan 0.000 0.529 197 G N -1.028 107.856 108.800 0.140 0.000 2.199 197 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.254 197 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.254 197 G C 0.126 174.995 174.900 -0.051 0.000 0.982 197 G CA 1.005 46.149 45.100 0.073 0.000 0.632 197 G HN 1.039 nan 8.290 nan 0.000 0.529 198 E N 0.437 120.661 120.200 0.039 0.000 2.343 198 E HA 0.387 4.736 4.350 -0.000 0.000 0.269 198 E C -0.162 176.496 176.600 0.096 0.000 1.047 198 E CA -0.300 56.079 56.400 -0.035 0.000 0.874 198 E CB 0.341 30.063 29.700 0.037 0.000 1.033 198 E HN 0.653 nan 8.360 nan 0.000 0.409 199 H N 2.550 121.532 119.070 -0.146 0.000 2.423 199 H HA 0.263 4.817 4.556 -0.002 0.000 0.227 199 H C 0.009 175.215 175.328 -0.203 0.000 1.596 199 H CA -0.486 55.276 56.048 -0.478 0.000 1.207 199 H CB 0.201 29.582 29.762 -0.636 0.000 1.595 199 H HN 0.249 nan 8.280 nan 0.000 0.534 200 R N 0.508 121.138 120.500 0.217 0.000 2.764 200 R HA 0.345 4.685 4.340 -0.000 0.000 0.270 200 R C 0.114 176.602 176.300 0.313 0.000 1.014 200 R CA -0.920 55.309 56.100 0.216 0.000 0.904 200 R CB 1.199 31.574 30.300 0.125 0.000 1.236 200 R HN 0.234 nan 8.270 nan 0.000 0.466 201 I N -2.116 118.603 120.570 0.248 0.000 3.968 201 I HA 0.201 4.371 4.170 -0.000 0.000 0.328 201 I C -0.364 175.903 176.117 0.250 0.000 1.290 201 I CA -0.651 60.800 61.300 0.253 0.000 1.163 201 I CB 0.548 38.675 38.000 0.212 0.000 1.024 201 I HN 0.592 nan 8.210 nan 0.000 0.413 202 S N 3.415 119.239 115.700 0.207 0.000 3.378 202 S HA -0.272 4.197 4.470 -0.000 0.000 0.365 202 S C 0.606 175.377 174.600 0.286 0.000 0.951 202 S CA 1.140 59.465 58.200 0.208 0.000 1.274 202 S CB -1.937 61.375 63.200 0.187 0.000 0.915 202 S HN 0.903 nan 8.310 nan 0.000 0.513 203 N N -0.799 118.040 118.700 0.232 0.000 2.735 203 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 203 N C -0.768 174.923 175.510 0.301 0.000 1.083 203 N CA 0.985 54.176 53.050 0.234 0.000 0.703 203 N CB -1.398 37.217 38.487 0.213 0.000 1.005 203 N HN 0.595 nan 8.380 nan 0.000 0.550 204 F N 1.425 121.394 119.950 0.032 0.000 2.361 204 F HA 0.453 4.979 4.527 -0.001 0.000 0.364 204 F C 0.888 176.677 175.800 -0.018 0.000 1.120 204 F CA -1.015 56.893 58.000 -0.153 0.000 1.102 204 F CB 0.169 38.950 39.000 -0.364 0.000 1.183 204 F HN 0.154 nan 8.300 nan 0.000 0.476 205 L N 7.341 128.526 121.223 -0.062 0.000 3.678 205 L HA -0.361 3.979 4.340 -0.000 0.000 0.425 205 L C 1.300 178.152 176.870 -0.030 0.000 1.240 205 L CA 0.067 54.809 54.840 -0.163 0.000 0.876 205 L CB -1.602 40.057 42.059 -0.667 0.000 1.766 205 L HN 0.694 nan 8.230 nan 0.000 0.917 206 L N -0.664 120.606 121.223 0.080 0.000 1.997 206 L HA -0.268 4.071 4.340 -0.000 0.000 0.216 206 L C 2.363 179.268 176.870 0.059 0.000 1.074 206 L CA 2.601 57.481 54.840 0.066 0.000 0.763 206 L CB -0.574 41.547 42.059 0.102 0.000 0.890 206 L HN 0.681 nan 8.230 nan 0.000 0.434 207 W N 1.504 122.784 121.300 -0.033 0.000 2.355 207 W HA -0.226 4.434 4.660 0.000 0.000 0.309 207 W C 2.336 178.821 176.519 -0.057 0.000 1.206 207 W CA 1.805 59.127 57.345 -0.038 0.000 1.284 207 W CB -0.229 29.225 29.460 -0.011 0.000 1.145 207 W HN 0.262 nan 8.180 nan 0.000 0.502 208 Q N 0.497 120.400 119.800 0.172 0.000 2.364 208 Q HA -0.093 4.247 4.340 -0.000 0.000 0.207 208 Q C 1.834 177.774 176.000 -0.101 0.000 0.970 208 Q CA 1.700 57.532 55.803 0.049 0.000 0.888 208 Q CB -0.555 28.193 28.738 0.017 0.000 0.951 208 Q HN 0.596 nan 8.270 nan 0.000 0.469 209 I N -4.093 116.390 120.570 -0.146 0.000 3.855 209 I HA 0.411 4.581 4.170 -0.000 0.000 0.327 209 I C 1.421 177.412 176.117 -0.209 0.000 1.359 209 I CA -0.086 61.115 61.300 -0.165 0.000 1.142 209 I CB -0.034 37.874 38.000 -0.154 0.000 1.041 209 I HN -0.056 nan 8.210 nan 0.000 0.403 210 A N 1.616 124.235 122.820 -0.335 0.000 1.927 210 A HA -0.203 4.116 4.320 -0.000 0.000 0.220 210 A C 1.416 178.503 177.584 -0.829 0.000 1.185 210 A CA 1.835 53.483 52.037 -0.648 0.000 0.639 210 A CB -0.838 17.620 19.000 -0.903 0.000 0.820 210 A HN 0.708 nan 8.150 nan 0.000 0.451 211 Y N -1.499 118.759 120.300 -0.069 0.000 2.706 211 Y HA 0.599 5.148 4.550 -0.000 0.000 0.255 211 Y C 0.872 176.774 175.900 0.003 0.000 1.163 211 Y CA -0.605 57.478 58.100 -0.029 0.000 1.174 211 Y CB -0.293 38.151 38.460 -0.026 0.000 1.200 211 Y HN 0.325 nan 8.280 nan 0.000 0.544 212 A N 0.365 123.215 122.820 0.051 0.000 2.340 212 A HA 0.390 4.710 4.320 -0.000 0.000 0.268 212 A C 0.284 177.921 177.584 0.088 0.000 1.100 212 A CA -0.545 51.529 52.037 0.062 0.000 0.803 212 A CB 0.436 19.416 19.000 -0.033 0.000 1.043 212 A HN 0.142 nan 8.150 nan 0.000 0.488 213 E N 0.553 120.852 120.200 0.165 0.000 2.383 213 E HA 0.346 4.696 4.350 -0.000 0.000 0.264 213 E C -0.831 175.828 176.600 0.099 0.000 1.050 213 E CA 0.230 56.740 56.400 0.183 0.000 0.896 213 E CB 0.833 30.748 29.700 0.360 0.000 0.982 213 E HN 0.498 nan 8.360 nan 0.000 0.424 214 L N 3.206 124.478 121.223 0.082 0.000 2.356 214 L HA 0.377 4.716 4.340 -0.000 0.000 0.277 214 L C -0.818 176.018 176.870 -0.056 0.000 0.996 214 L CA -0.966 53.844 54.840 -0.050 0.000 0.822 214 L CB 1.078 43.140 42.059 0.006 0.000 1.256 214 L HN 0.445 nan 8.230 nan 0.000 0.413 215 Y N 3.495 123.563 120.300 -0.387 0.000 2.361 215 Y HA 0.612 5.163 4.550 0.002 0.000 0.337 215 Y C -1.418 174.224 175.900 -0.431 0.000 0.965 215 Y CA -0.789 57.169 58.100 -0.237 0.000 1.091 215 Y CB 1.400 39.822 38.460 -0.064 0.000 1.182 215 Y HN 0.315 nan 8.280 nan 0.000 0.450 216 F N 3.868 123.629 119.950 -0.316 0.000 2.467 216 F HA 0.553 5.082 4.527 0.003 0.000 0.336 216 F C 0.194 175.843 175.800 -0.251 0.000 1.123 216 F CA -0.691 57.206 58.000 -0.172 0.000 0.964 216 F CB 2.204 41.124 39.000 -0.134 0.000 1.136 216 F HN 0.404 nan 8.300 nan 0.000 0.447 217 T N 0.945 115.585 114.554 0.144 0.000 2.893 217 T HA 0.266 4.616 4.350 -0.000 0.000 0.291 217 T C 0.334 175.152 174.700 0.196 0.000 1.028 217 T CA -0.633 61.552 62.100 0.142 0.000 0.995 217 T CB 1.280 70.308 68.868 0.266 0.000 1.051 217 T HN 0.528 nan 8.240 nan 0.000 0.470 218 D N 1.728 122.222 120.400 0.157 0.000 2.277 218 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 218 D C 0.972 177.362 176.300 0.151 0.000 0.962 218 D CA 0.503 54.584 54.000 0.136 0.000 0.865 218 D CB -0.043 40.816 40.800 0.098 0.000 0.939 218 D HN 0.346 nan 8.370 nan 0.000 0.510 219 V N 1.869 121.889 119.914 0.178 0.000 2.720 219 V HA -0.113 4.006 4.120 -0.000 0.000 0.307 219 V C 0.819 177.040 176.094 0.213 0.000 1.071 219 V CA 0.171 62.586 62.300 0.190 0.000 1.199 219 V CB 0.379 32.334 31.823 0.219 0.000 0.900 219 V HN 0.038 nan 8.190 nan 0.000 0.494 220 L N 5.019 126.358 121.223 0.194 0.000 2.395 220 L HA 0.167 4.507 4.340 -0.000 0.000 0.269 220 L C 1.354 178.304 176.870 0.134 0.000 1.133 220 L CA -0.202 54.754 54.840 0.193 0.000 0.812 220 L CB 0.585 42.795 42.059 0.252 0.000 1.125 220 L HN 0.836 nan 8.230 nan 0.000 0.452 221 W N 3.690 124.971 121.300 -0.033 0.000 2.304 221 W HA -0.153 4.506 4.660 -0.001 0.000 0.315 221 W C -0.909 175.506 176.519 -0.173 0.000 1.233 221 W CA 1.524 58.810 57.345 -0.099 0.000 1.261 221 W CB -0.804 28.574 29.460 -0.137 0.000 1.150 221 W HN 0.475 nan 8.180 nan 0.000 0.494 222 P HA -0.088 nan 4.420 nan 0.000 0.226 222 P C 0.701 177.579 177.300 -0.703 0.000 1.153 222 P CA 1.672 64.160 63.100 -1.020 0.000 0.777 222 P CB -0.235 30.305 31.700 -1.933 0.000 0.794 223 D N -2.248 117.917 120.400 -0.391 0.000 2.367 223 D HA 0.048 4.688 4.640 -0.000 0.000 0.207 223 D C 0.274 176.486 176.300 -0.146 0.000 1.034 223 D CA -0.155 53.768 54.000 -0.129 0.000 0.861 223 D CB -0.287 40.559 40.800 0.076 0.000 0.943 223 D HN 0.126 nan 8.370 nan 0.000 0.515 224 F N 3.130 122.846 119.950 -0.391 0.000 2.571 224 F HA 0.057 4.583 4.527 -0.001 0.000 0.384 224 F C 0.607 176.212 175.800 -0.325 0.000 1.058 224 F CA -0.263 57.534 58.000 -0.338 0.000 1.200 224 F CB 0.349 39.074 39.000 -0.458 0.000 1.077 224 F HN -0.113 nan 8.300 nan 0.000 0.558 225 D N 2.603 122.624 120.400 -0.632 0.000 2.758 225 D HA 0.227 4.867 4.640 -0.000 0.000 0.262 225 D C 0.516 176.515 176.300 -0.502 0.000 1.113 225 D CA -0.509 53.244 54.000 -0.412 0.000 1.114 225 D CB 0.318 40.977 40.800 -0.235 0.000 1.363 225 D HN 0.376 nan 8.370 nan 0.000 0.617 226 E N -0.767 119.260 120.200 -0.289 0.000 2.153 226 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 226 E C 1.745 178.112 176.600 -0.388 0.000 0.988 226 E CA 1.303 57.488 56.400 -0.357 0.000 0.811 226 E CB -0.068 29.638 29.700 0.011 0.000 0.746 226 E HN 0.525 nan 8.360 nan 0.000 0.466 227 Q N 0.508 120.156 119.800 -0.253 0.000 2.079 227 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 227 Q C 1.216 177.062 176.000 -0.255 0.000 0.974 227 Q CA 1.387 57.081 55.803 -0.181 0.000 0.840 227 Q CB 0.136 28.805 28.738 -0.114 0.000 0.898 227 Q HN 0.272 nan 8.270 nan 0.000 0.430 228 D N -0.057 120.087 120.400 -0.426 0.000 2.117 228 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 228 D C 1.650 177.661 176.300 -0.481 0.000 0.987 228 D CA 0.795 54.489 54.000 -0.510 0.000 0.829 228 D CB -0.249 39.959 40.800 -0.987 0.000 0.961 228 D HN 0.217 nan 8.370 nan 0.000 0.460 229 F N 1.884 121.312 119.950 -0.870 0.000 2.102 229 F HA -0.138 4.389 4.527 0.000 0.000 0.298 229 F C 2.403 177.943 175.800 -0.433 0.000 1.105 229 F CA 1.131 58.808 58.000 -0.538 0.000 1.239 229 F CB -0.382 38.066 39.000 -0.920 0.000 0.991 229 F HN -0.159 nan 8.300 nan 0.000 0.474 230 E N -0.089 119.963 120.200 -0.245 0.000 2.110 230 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 230 E C 2.442 179.009 176.600 -0.055 0.000 0.988 230 E CA 1.528 57.913 56.400 -0.024 0.000 0.804 230 E CB -0.993 28.738 29.700 0.052 0.000 0.745 230 E HN 0.365 nan 8.360 nan 0.000 0.458 231 G N 0.182 108.938 108.800 -0.074 0.000 2.418 231 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 231 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 231 G C 1.704 176.519 174.900 -0.142 0.000 1.158 231 G CA 1.097 46.173 45.100 -0.041 0.000 0.771 231 G HN 0.454 nan 8.290 nan 0.000 0.545 232 A N 0.530 123.156 122.820 -0.323 0.000 1.898 232 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 232 A C 2.436 179.842 177.584 -0.297 0.000 1.181 232 A CA 1.168 52.728 52.037 -0.796 0.000 0.620 232 A CB -0.414 18.147 19.000 -0.731 0.000 0.819 232 A HN 0.342 nan 8.150 nan 0.000 0.442 233 L N -0.175 120.993 121.223 -0.092 0.000 2.046 233 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 233 L C 2.372 179.121 176.870 -0.201 0.000 1.077 233 L CA 1.250 56.058 54.840 -0.054 0.000 0.747 233 L CB -0.594 41.471 42.059 0.010 0.000 0.896 233 L HN 0.431 nan 8.230 nan 0.000 0.432 234 N N 0.051 118.577 118.700 -0.290 0.000 2.188 234 N HA -0.124 4.615 4.740 -0.000 0.000 0.184 234 N C 1.879 177.369 175.510 -0.034 0.000 1.018 234 N CA 1.421 54.320 53.050 -0.252 0.000 0.858 234 N CB -0.077 38.325 38.487 -0.142 0.000 0.989 234 N HN 0.302 nan 8.380 nan 0.000 0.426 235 A N 0.593 123.423 122.820 0.018 0.000 1.933 235 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 235 A C 2.025 179.691 177.584 0.138 0.000 1.175 235 A CA 0.910 53.017 52.037 0.118 0.000 0.628 235 A CB -0.841 18.310 19.000 0.251 0.000 0.814 235 A HN 0.354 nan 8.150 nan 0.000 0.444 236 F N 0.801 120.739 119.950 -0.019 0.000 2.206 236 F HA 0.070 4.597 4.527 -0.001 0.000 0.298 236 F C 2.359 178.184 175.800 0.042 0.000 1.090 236 F CA 1.119 59.131 58.000 0.020 0.000 1.323 236 F CB -0.237 38.771 39.000 0.014 0.000 1.028 236 F HN 0.220 nan 8.300 nan 0.000 0.492 237 A N 0.032 122.918 122.820 0.111 0.000 2.015 237 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 237 A C 1.452 179.011 177.584 -0.041 0.000 1.163 237 A CA 1.443 53.512 52.037 0.054 0.000 0.646 237 A CB -0.653 18.512 19.000 0.275 0.000 0.806 237 A HN 0.473 nan 8.150 nan 0.000 0.448 238 N N -0.040 118.647 118.700 -0.021 0.000 2.327 238 N HA 0.032 4.772 4.740 -0.000 0.000 0.231 238 N C 0.821 176.307 175.510 -0.040 0.000 1.130 238 N CA 0.205 53.246 53.050 -0.014 0.000 0.845 238 N CB 0.144 38.647 38.487 0.026 0.000 1.073 238 N HN 0.721 nan 8.380 nan 0.000 0.496 239 R N 0.849 121.278 120.500 -0.120 0.000 2.343 239 R HA 0.008 4.348 4.340 -0.000 0.000 0.202 239 R C 0.717 176.968 176.300 -0.083 0.000 1.023 239 R CA -0.135 55.898 56.100 -0.111 0.000 1.084 239 R CB -0.351 29.808 30.300 -0.235 0.000 0.956 239 R HN 0.273 nan 8.270 nan 0.000 0.478 240 E N 0.000 120.160 120.200 -0.067 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 240 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440