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 1uoc_1_A DATA FIRST_RESID 4 DATA SEQUENCE PPIFLPPPNY LFVRDVWKSN LYSEFAVIRQ LVSQYNHVSI STEFVGXXXX DATA SEQUENCE XXXXXXSKVD YHYQTMRANV DFLNPIQLGL SLSDANGNKP DNGPSTWQFN DATA SEQUENCE FEFDPKKEIM STESLELLRK SGINFEKHEN LGIDVFEFSQ LLMDSGLMMD DATA SEQUENCE DSVTWITYHA AYDLGFLINI LMNDSMPNNK EDFEWWVHQY MPNFYDLNLV DATA SEQUENCE YKIIQEFKNX XXXXXXXXXX XXQYSLTTLA DELGLPRFSI FTTTGGQSLL DATA SEQUENCE MLLSFCQLSK LSMHKFPNGT DFAKYQGVIY GIDGDQ 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.321 177.300 0.034 0.000 1.155 4 P CA 0.000 63.118 63.100 0.030 0.000 0.800 4 P CB 0.000 31.721 31.700 0.035 0.000 0.726 5 P HA 0.133 nan 4.420 nan 0.000 0.265 5 P C -0.169 177.176 177.300 0.074 0.000 1.187 5 P CA -0.001 63.125 63.100 0.043 0.000 0.766 5 P CB 0.503 32.222 31.700 0.033 0.000 0.820 6 I N 2.448 123.066 120.570 0.081 0.000 2.529 6 I HA 0.099 4.270 4.170 0.001 0.000 0.284 6 I C 0.128 176.366 176.117 0.201 0.000 1.082 6 I CA -0.104 61.261 61.300 0.108 0.000 1.406 6 I CB 0.156 38.196 38.000 0.067 0.000 1.405 6 I HN 0.272 nan 8.210 nan 0.000 0.548 7 F N 8.658 128.629 119.950 0.035 0.000 2.430 7 F HA 0.454 4.981 4.527 0.001 0.000 0.362 7 F C -1.246 174.605 175.800 0.085 0.000 1.103 7 F CA -1.251 56.776 58.000 0.044 0.000 1.045 7 F CB 0.945 39.966 39.000 0.035 0.000 1.276 7 F HN 0.176 nan 8.300 nan 0.000 0.444 8 L N 9.081 130.213 121.223 -0.151 0.000 2.301 8 L HA 0.647 4.987 4.340 0.001 0.000 0.278 8 L C -2.480 174.182 176.870 -0.346 0.000 1.022 8 L CA -2.115 52.606 54.840 -0.198 0.000 0.854 8 L CB 0.514 42.564 42.059 -0.015 0.000 1.226 8 L HN 0.378 nan 8.230 nan 0.000 0.429 9 P HA 0.277 nan 4.420 nan 0.000 0.270 9 P C -2.596 174.463 177.300 -0.401 0.000 1.223 9 P CA -1.015 61.817 63.100 -0.446 0.000 0.785 9 P CB -0.260 31.259 31.700 -0.302 0.000 0.923 10 P HA -0.018 nan 4.420 nan 0.000 0.264 10 P C -1.834 175.226 177.300 -0.400 0.000 1.183 10 P CA -0.529 62.243 63.100 -0.547 0.000 0.763 10 P CB -0.500 30.694 31.700 -0.844 0.000 0.807 11 P HA -0.289 nan 4.420 nan 0.000 0.217 11 P C 1.223 178.429 177.300 -0.156 0.000 1.158 11 P CA 1.618 64.590 63.100 -0.213 0.000 0.887 11 P CB -0.363 31.235 31.700 -0.170 0.000 0.792 12 N N -1.365 117.276 118.700 -0.098 0.000 2.573 12 N HA -0.178 4.562 4.740 0.001 0.000 0.187 12 N C 1.408 176.997 175.510 0.132 0.000 1.107 12 N CA 0.869 53.908 53.050 -0.018 0.000 0.918 12 N CB -0.595 37.874 38.487 -0.030 0.000 0.966 12 N HN 0.349 nan 8.380 nan 0.000 0.448 13 Y N 0.365 120.590 120.300 -0.124 0.000 2.457 13 Y HA 0.127 4.678 4.550 0.001 0.000 0.292 13 Y C 1.150 176.977 175.900 -0.123 0.000 1.125 13 Y CA 0.011 58.044 58.100 -0.113 0.000 1.254 13 Y CB 0.402 38.805 38.460 -0.094 0.000 1.012 13 Y HN -0.009 nan 8.280 nan 0.000 0.555 14 L N 0.648 121.863 121.223 -0.014 0.000 3.035 14 L HA 0.143 4.483 4.340 0.001 0.000 0.232 14 L C -0.920 175.867 176.870 -0.138 0.000 1.341 14 L CA -0.155 54.584 54.840 -0.168 0.000 1.177 14 L CB -0.514 41.287 42.059 -0.431 0.000 1.555 14 L HN 0.048 nan 8.230 nan 0.000 0.473 15 F N 0.674 120.484 119.950 -0.233 0.000 2.493 15 F HA 0.605 5.133 4.527 0.001 0.000 0.329 15 F C -0.663 174.969 175.800 -0.280 0.000 1.126 15 F CA -0.904 56.950 58.000 -0.243 0.000 0.937 15 F CB 1.506 40.372 39.000 -0.223 0.000 1.146 15 F HN -0.290 nan 8.300 nan 0.000 0.442 16 V N 6.532 125.803 119.914 -1.073 0.000 2.357 16 V HA 0.447 4.567 4.120 0.001 0.000 0.284 16 V C -0.337 175.036 176.094 -1.202 0.000 1.018 16 V CA -0.823 60.916 62.300 -0.935 0.000 0.841 16 V CB 1.276 32.789 31.823 -0.518 0.000 0.991 16 V HN 0.709 nan 8.190 nan 0.000 0.437 17 R N 3.691 123.559 120.500 -1.053 0.000 2.234 17 R HA 0.262 4.602 4.340 0.001 0.000 0.324 17 R C -0.231 175.805 176.300 -0.441 0.000 1.054 17 R CA -0.050 55.637 56.100 -0.688 0.000 0.912 17 R CB 0.443 30.457 30.300 -0.477 0.000 1.030 17 R HN 0.680 nan 8.270 nan 0.000 0.455 18 D N 3.314 123.541 120.400 -0.287 0.000 2.304 18 D HA 0.195 4.835 4.640 0.001 0.000 0.250 18 D C -0.687 175.450 176.300 -0.272 0.000 1.107 18 D CA 0.059 53.895 54.000 -0.273 0.000 0.885 18 D CB 1.483 42.266 40.800 -0.028 0.000 1.192 18 D HN 0.215 nan 8.370 nan 0.000 0.436 19 V N 3.109 122.688 119.914 -0.557 0.000 2.540 19 V HA 0.474 4.594 4.120 0.001 0.000 0.302 19 V C -0.550 175.131 176.094 -0.689 0.000 1.035 19 V CA -0.786 61.255 62.300 -0.431 0.000 0.873 19 V CB 1.478 32.993 31.823 -0.513 0.000 0.992 19 V HN 0.555 nan 8.190 nan 0.000 0.428 20 W N 1.631 122.908 121.300 -0.040 0.000 3.335 20 W HA 0.547 5.207 4.660 0.001 0.000 0.335 20 W C 1.428 177.982 176.519 0.058 0.000 1.164 20 W CA -0.830 56.498 57.345 -0.029 0.000 1.010 20 W CB 1.135 30.567 29.460 -0.047 0.000 1.524 20 W HN 0.426 nan 8.180 nan 0.000 0.605 21 K N 0.233 120.835 120.400 0.337 0.000 2.147 21 K HA -0.185 4.135 4.320 0.001 0.000 0.205 21 K C 1.877 178.630 176.600 0.256 0.000 1.049 21 K CA 2.135 58.585 56.287 0.272 0.000 0.936 21 K CB -0.230 32.410 32.500 0.234 0.000 0.722 21 K HN 0.458 nan 8.250 nan 0.000 0.446 22 S N 1.393 117.234 115.700 0.234 0.000 2.368 22 S HA -0.153 4.317 4.470 0.001 0.000 0.225 22 S C 1.310 176.026 174.600 0.193 0.000 1.030 22 S CA 1.324 59.631 58.200 0.178 0.000 0.999 22 S CB -0.432 62.848 63.200 0.133 0.000 0.844 22 S HN 0.537 nan 8.310 nan 0.000 0.459 23 N N 0.853 119.686 118.700 0.222 0.000 2.204 23 N HA 0.168 4.908 4.740 0.001 0.000 0.219 23 N C 1.109 176.761 175.510 0.237 0.000 1.151 23 N CA -0.141 53.033 53.050 0.207 0.000 0.867 23 N CB -0.109 38.482 38.487 0.174 0.000 1.043 23 N HN 0.351 nan 8.380 nan 0.000 0.516 24 L N 0.668 122.070 121.223 0.299 0.000 1.990 24 L HA -0.126 4.214 4.340 0.001 0.000 0.213 24 L C 1.570 178.629 176.870 0.315 0.000 1.072 24 L CA 1.891 56.934 54.840 0.338 0.000 0.755 24 L CB -0.869 41.400 42.059 0.350 0.000 0.889 24 L HN 0.032 nan 8.230 nan 0.000 0.432 25 Y N -0.136 120.280 120.300 0.194 0.000 2.200 25 Y HA -0.166 4.384 4.550 0.001 0.000 0.290 25 Y C 2.943 178.934 175.900 0.152 0.000 1.137 25 Y CA 1.426 59.622 58.100 0.160 0.000 1.163 25 Y CB -1.155 37.361 38.460 0.092 0.000 0.988 25 Y HN 0.437 nan 8.280 nan 0.000 0.518 26 S N -0.391 115.476 115.700 0.278 0.000 2.383 26 S HA -0.155 4.316 4.470 0.001 0.000 0.227 26 S C 1.691 176.371 174.600 0.135 0.000 1.026 26 S CA 1.270 59.579 58.200 0.182 0.000 0.981 26 S CB -0.270 63.023 63.200 0.154 0.000 0.818 26 S HN 0.364 nan 8.310 nan 0.000 0.472 27 E N 0.799 121.070 120.200 0.119 0.000 2.107 27 E HA 0.066 4.416 4.350 0.001 0.000 0.191 27 E C 1.569 178.030 176.600 -0.231 0.000 0.982 27 E CA 0.661 57.056 56.400 -0.008 0.000 0.809 27 E CB -0.479 29.188 29.700 -0.054 0.000 0.756 27 E HN 0.665 nan 8.360 nan 0.000 0.459 28 F N 1.048 120.922 119.950 -0.126 0.000 2.407 28 F HA -0.057 4.471 4.527 0.001 0.000 0.299 28 F C 2.275 177.991 175.800 -0.139 0.000 1.097 28 F CA 0.752 58.634 58.000 -0.197 0.000 1.422 28 F CB 0.011 38.872 39.000 -0.231 0.000 1.067 28 F HN -0.010 nan 8.300 nan 0.000 0.539 29 A N -0.588 122.287 122.820 0.093 0.000 1.929 29 A HA -0.096 4.224 4.320 0.001 0.000 0.216 29 A C 2.265 179.868 177.584 0.032 0.000 1.176 29 A CA 1.646 53.728 52.037 0.075 0.000 0.628 29 A CB -1.046 18.012 19.000 0.096 0.000 0.816 29 A HN 0.146 nan 8.150 nan 0.000 0.444 30 V N 0.251 120.173 119.914 0.013 0.000 2.358 30 V HA -0.242 3.878 4.120 0.001 0.000 0.246 30 V C 2.405 178.479 176.094 -0.033 0.000 1.047 30 V CA 1.884 64.208 62.300 0.039 0.000 1.035 30 V CB -0.676 31.232 31.823 0.141 0.000 0.658 30 V HN 0.561 nan 8.190 nan 0.000 0.452 31 I N -0.339 120.072 120.570 -0.265 0.000 2.163 31 I HA -0.293 3.877 4.170 0.001 0.000 0.243 31 I C 2.761 178.796 176.117 -0.137 0.000 1.085 31 I CA 1.770 62.835 61.300 -0.392 0.000 1.347 31 I CB -0.431 37.102 38.000 -0.779 0.000 1.044 31 I HN 0.198 nan 8.210 nan 0.000 0.408 32 R N 0.835 121.294 120.500 -0.068 0.000 2.105 32 R HA -0.268 4.073 4.340 0.001 0.000 0.239 32 R C 2.227 178.539 176.300 0.019 0.000 1.135 32 R CA 2.117 58.217 56.100 0.001 0.000 0.967 32 R CB -0.088 30.232 30.300 0.033 0.000 0.861 32 R HN 0.497 nan 8.270 nan 0.000 0.442 33 Q N -0.631 119.189 119.800 0.033 0.000 2.392 33 Q HA 0.036 4.377 4.340 0.001 0.000 0.203 33 Q C 1.427 177.478 176.000 0.086 0.000 0.917 33 Q CA 0.858 56.693 55.803 0.054 0.000 0.939 33 Q CB 0.091 28.863 28.738 0.058 0.000 1.063 33 Q HN 0.360 nan 8.270 nan 0.000 0.516 34 L N -0.646 120.642 121.223 0.109 0.000 2.298 34 L HA 0.100 4.441 4.340 0.001 0.000 0.209 34 L C 2.157 179.149 176.870 0.204 0.000 1.084 34 L CA 0.286 55.260 54.840 0.223 0.000 0.816 34 L CB -0.266 41.943 42.059 0.250 0.000 0.967 34 L HN 0.218 nan 8.230 nan 0.000 0.460 35 V N 0.462 120.434 119.914 0.097 0.000 2.380 35 V HA -0.344 3.777 4.120 0.001 0.000 0.251 35 V C 2.721 178.831 176.094 0.027 0.000 1.063 35 V CA 2.485 64.816 62.300 0.052 0.000 1.055 35 V CB -0.222 31.596 31.823 -0.008 0.000 0.657 35 V HN 0.718 nan 8.190 nan 0.000 0.455 36 S N -1.024 114.685 115.700 0.015 0.000 2.400 36 S HA -0.343 4.127 4.470 0.001 0.000 0.232 36 S C 1.957 176.524 174.600 -0.056 0.000 1.025 36 S CA 2.108 60.300 58.200 -0.013 0.000 0.993 36 S CB -0.427 62.768 63.200 -0.009 0.000 0.808 36 S HN 0.823 nan 8.310 nan 0.000 0.478 37 Q N -0.226 119.506 119.800 -0.113 0.000 2.287 37 Q HA 0.134 4.475 4.340 0.001 0.000 0.201 37 Q C -0.162 175.585 176.000 -0.422 0.000 0.946 37 Q CA 0.260 55.871 55.803 -0.319 0.000 0.868 37 Q CB 0.195 28.622 28.738 -0.517 0.000 0.967 37 Q HN 0.722 nan 8.270 nan 0.000 0.516 38 Y N 2.274 122.587 120.300 0.022 0.000 2.817 38 Y HA 0.132 4.682 4.550 0.001 0.000 0.339 38 Y C 0.217 176.135 175.900 0.030 0.000 1.281 38 Y CA -0.681 57.434 58.100 0.025 0.000 1.564 38 Y CB -0.078 38.390 38.460 0.014 0.000 1.628 38 Y HN 0.330 nan 8.280 nan 0.000 0.489 39 N N -1.053 117.716 118.700 0.115 0.000 2.449 39 N HA -0.055 4.686 4.740 0.001 0.000 0.191 39 N C -0.704 174.829 175.510 0.037 0.000 1.161 39 N CA 0.170 53.259 53.050 0.065 0.000 0.863 39 N CB -0.365 38.146 38.487 0.040 0.000 0.980 39 N HN 0.331 nan 8.380 nan 0.000 0.458 40 H N -0.538 118.511 119.070 -0.034 0.000 2.504 40 H HA 0.543 5.099 4.556 0.001 0.000 0.322 40 H C -0.771 174.477 175.328 -0.133 0.000 1.055 40 H CA -0.836 55.171 56.048 -0.068 0.000 1.231 40 H CB 1.501 31.273 29.762 0.017 0.000 1.417 40 H HN -0.151 nan 8.280 nan 0.000 0.472 41 V N 3.177 122.943 119.914 -0.247 0.000 2.487 41 V HA 0.404 4.525 4.120 0.001 0.000 0.298 41 V C -0.126 175.857 176.094 -0.185 0.000 1.028 41 V CA -0.926 61.164 62.300 -0.350 0.000 0.860 41 V CB 1.509 32.762 31.823 -0.949 0.000 0.991 41 V HN 0.892 nan 8.190 nan 0.000 0.427 42 S N 5.350 121.050 115.700 -0.000 0.000 2.593 42 S HA 0.873 5.343 4.470 0.001 0.000 0.297 42 S C -0.639 174.094 174.600 0.222 0.000 1.112 42 S CA -0.663 57.616 58.200 0.131 0.000 1.043 42 S CB 2.240 65.513 63.200 0.121 0.000 1.054 42 S HN 0.792 nan 8.310 nan 0.000 0.516 43 I N 0.890 121.641 120.570 0.302 0.000 2.686 43 I HA 0.709 4.879 4.170 0.001 0.000 0.295 43 I C -1.021 175.245 176.117 0.247 0.000 1.114 43 I CA -0.256 61.242 61.300 0.330 0.000 1.038 43 I CB 2.150 40.424 38.000 0.456 0.000 1.238 43 I HN 0.813 nan 8.210 nan 0.000 0.420 44 S N 3.613 119.437 115.700 0.207 0.000 2.564 44 S HA 0.840 5.311 4.470 0.001 0.000 0.274 44 S C -0.888 173.759 174.600 0.079 0.000 1.124 44 S CA -0.201 58.084 58.200 0.141 0.000 0.869 44 S CB 1.903 65.161 63.200 0.097 0.000 1.105 44 S HN 0.827 nan 8.310 nan 0.000 0.472 45 T N 0.316 114.862 114.554 -0.014 0.000 2.864 45 T HA 0.775 5.125 4.350 0.001 0.000 0.299 45 T C -1.510 172.973 174.700 -0.361 0.000 1.166 45 T CA -0.712 61.223 62.100 -0.274 0.000 1.007 45 T CB 1.843 70.386 68.868 -0.542 0.000 1.219 45 T HN 0.461 nan 8.240 nan 0.000 0.506 46 E N 0.569 120.431 120.200 -0.564 0.000 2.283 46 E HA 0.582 4.933 4.350 0.001 0.000 0.258 46 E C -1.998 174.285 176.600 -0.528 0.000 0.893 46 E CA -0.673 55.501 56.400 -0.376 0.000 0.798 46 E CB 0.713 30.293 29.700 -0.201 0.000 1.242 46 E HN 0.580 nan 8.360 nan 0.000 0.414 47 F N 2.733 122.611 119.950 -0.119 0.000 2.470 47 F HA 0.570 5.097 4.527 0.001 0.000 0.329 47 F C 0.103 175.845 175.800 -0.098 0.000 1.072 47 F CA -1.193 56.719 58.000 -0.147 0.000 0.989 47 F CB 1.663 40.585 39.000 -0.130 0.000 1.193 47 F HN 0.209 nan 8.300 nan 0.000 0.481 48 V N 0.375 120.350 119.914 0.101 0.000 2.417 48 V HA 1.050 5.170 4.120 0.001 0.000 0.291 48 V C -0.232 175.885 176.094 0.039 0.000 1.024 48 V CA -0.357 61.970 62.300 0.045 0.000 0.861 48 V CB 0.646 32.467 31.823 -0.003 0.000 0.985 48 V HN 1.135 nan 8.190 nan 0.000 0.436 61 K N 1.012 121.422 120.400 0.017 0.000 2.209 61 K HA 0.036 4.357 4.320 0.001 0.000 0.204 61 K C 1.871 178.461 176.600 -0.016 0.000 1.048 61 K CA 1.433 57.711 56.287 -0.016 0.000 0.940 61 K CB -0.686 31.843 32.500 0.049 0.000 0.729 61 K HN 0.557 nan 8.250 nan 0.000 0.451 62 V N 0.764 120.711 119.914 0.055 0.000 2.453 62 V HA -0.201 3.919 4.120 0.001 0.000 0.247 62 V C 1.752 177.744 176.094 -0.169 0.000 1.048 62 V CA 1.831 64.122 62.300 -0.015 0.000 1.049 62 V CB -0.360 31.457 31.823 -0.011 0.000 0.672 62 V HN 0.246 nan 8.190 nan 0.000 0.457 63 D N -1.699 118.668 120.400 -0.056 0.000 2.277 63 D HA -0.146 4.494 4.640 0.001 0.000 0.208 63 D C 1.830 178.146 176.300 0.027 0.000 0.962 63 D CA 0.547 54.547 54.000 -0.000 0.000 0.865 63 D CB 0.004 40.825 40.800 0.034 0.000 0.939 63 D HN 0.533 nan 8.370 nan 0.000 0.510 64 Y N 0.257 120.483 120.300 -0.124 0.000 2.206 64 Y HA -0.122 4.429 4.550 0.001 0.000 0.292 64 Y C 2.092 177.920 175.900 -0.119 0.000 1.123 64 Y CA 1.578 59.586 58.100 -0.153 0.000 1.142 64 Y CB -0.391 37.929 38.460 -0.233 0.000 1.006 64 Y HN 0.104 nan 8.280 nan 0.000 0.518 65 H N -1.365 117.620 119.070 -0.142 0.000 2.352 65 H HA -0.210 4.347 4.556 0.001 0.000 0.299 65 H C 2.047 177.306 175.328 -0.116 0.000 1.097 65 H CA 1.934 57.918 56.048 -0.107 0.000 1.311 65 H CB -1.114 28.743 29.762 0.159 0.000 1.377 65 H HN 0.520 nan 8.280 nan 0.000 0.504 66 Y N 1.948 122.149 120.300 -0.165 0.000 2.200 66 Y HA -0.175 4.375 4.550 0.001 0.000 0.290 66 Y C 2.373 178.134 175.900 -0.232 0.000 1.137 66 Y CA 1.309 59.288 58.100 -0.201 0.000 1.163 66 Y CB -0.116 38.157 38.460 -0.312 0.000 0.988 66 Y HN 0.002 nan 8.280 nan 0.000 0.518 67 Q N -0.316 119.145 119.800 -0.564 0.000 2.167 67 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 67 Q C 2.190 177.900 176.000 -0.482 0.000 0.970 67 Q CA 1.878 57.339 55.803 -0.570 0.000 0.855 67 Q CB -0.546 28.039 28.738 -0.255 0.000 0.911 67 Q HN 0.514 nan 8.270 nan 0.000 0.438 68 T N 1.259 115.527 114.554 -0.476 0.000 2.821 68 T HA -0.071 4.279 4.350 0.001 0.000 0.267 68 T C 1.665 176.206 174.700 -0.264 0.000 1.046 68 T CA 0.985 62.863 62.100 -0.370 0.000 1.139 68 T CB -0.081 68.519 68.868 -0.447 0.000 0.871 68 T HN 0.229 nan 8.240 nan 0.000 0.454 69 M N 0.835 120.209 119.600 -0.376 0.000 2.156 69 M HA -0.003 4.477 4.480 0.001 0.000 0.264 69 M C 2.406 178.348 176.300 -0.597 0.000 1.067 69 M CA 1.350 56.243 55.300 -0.678 0.000 1.131 69 M CB -0.405 31.645 32.600 -0.917 0.000 1.368 69 M HN 0.011 nan 8.290 nan 0.000 0.416 70 R N 0.682 120.796 120.500 -0.643 0.000 2.092 70 R HA -0.035 4.305 4.340 0.001 0.000 0.231 70 R C 1.722 177.818 176.300 -0.340 0.000 1.119 70 R CA 1.602 57.379 56.100 -0.539 0.000 0.970 70 R CB -0.563 29.301 30.300 -0.728 0.000 0.864 70 R HN 0.497 nan 8.270 nan 0.000 0.440 71 A N 0.421 123.055 122.820 -0.310 0.000 2.206 71 A HA -0.007 4.313 4.320 0.001 0.000 0.211 71 A C 1.333 178.829 177.584 -0.146 0.000 1.158 71 A CA 0.753 52.669 52.037 -0.202 0.000 0.761 71 A CB -0.081 18.810 19.000 -0.182 0.000 0.801 71 A HN 0.329 nan 8.150 nan 0.000 0.473 72 N N -1.084 117.521 118.700 -0.158 0.000 2.397 72 N HA 0.028 4.768 4.740 0.001 0.000 0.190 72 N C 1.524 176.982 175.510 -0.088 0.000 1.099 72 N CA 0.775 53.783 53.050 -0.070 0.000 0.876 72 N CB 0.180 38.656 38.487 -0.018 0.000 1.143 72 N HN 0.146 nan 8.380 nan 0.000 0.468 73 V N 2.688 122.482 119.914 -0.199 0.000 2.282 73 V HA -0.258 3.862 4.120 0.001 0.000 0.249 73 V C 1.383 177.434 176.094 -0.072 0.000 1.057 73 V CA 2.451 64.635 62.300 -0.193 0.000 1.032 73 V CB -0.703 30.990 31.823 -0.217 0.000 0.645 73 V HN 0.439 nan 8.190 nan 0.000 0.447 74 D N -2.133 118.254 120.400 -0.023 0.000 2.338 74 D HA -0.100 4.540 4.640 0.001 0.000 0.239 74 D C 1.165 177.547 176.300 0.135 0.000 1.095 74 D CA 0.339 54.362 54.000 0.038 0.000 0.888 74 D CB -0.129 40.685 40.800 0.023 0.000 0.899 74 D HN 0.444 nan 8.370 nan 0.000 0.525 75 F N -0.016 119.892 119.950 -0.070 0.000 2.817 75 F HA 0.386 4.913 4.527 0.001 0.000 0.333 75 F C -0.269 175.506 175.800 -0.042 0.000 1.085 75 F CA -0.612 57.360 58.000 -0.047 0.000 1.170 75 F CB 0.575 39.545 39.000 -0.049 0.000 1.066 75 F HN -0.150 nan 8.300 nan 0.000 0.564 76 L N 2.963 124.140 121.223 -0.077 0.000 2.276 76 L HA 0.302 4.643 4.340 0.001 0.000 0.286 76 L C -0.615 176.206 176.870 -0.081 0.000 1.061 76 L CA -0.616 54.138 54.840 -0.143 0.000 0.807 76 L CB 0.765 42.618 42.059 -0.342 0.000 1.177 76 L HN 0.134 nan 8.230 nan 0.000 0.429 77 N N 3.440 122.126 118.700 -0.023 0.000 2.372 77 N HA 0.447 5.188 4.740 0.001 0.000 0.285 77 N C -2.987 172.537 175.510 0.023 0.000 1.008 77 N CA -2.153 50.898 53.050 0.002 0.000 0.880 77 N CB 1.540 40.021 38.487 -0.010 0.000 1.239 77 N HN 0.137 nan 8.380 nan 0.000 0.484 78 P HA 0.163 nan 4.420 nan 0.000 0.271 78 P C 0.448 177.622 177.300 -0.210 0.000 1.220 78 P CA -0.390 62.434 63.100 -0.461 0.000 0.768 78 P CB 0.952 32.049 31.700 -1.005 0.000 0.848 79 I N 1.878 122.360 120.570 -0.147 0.000 3.616 79 I HA 0.168 4.338 4.170 0.001 0.000 0.296 79 I C 0.250 176.439 176.117 0.119 0.000 1.226 79 I CA 1.146 62.421 61.300 -0.042 0.000 1.394 79 I CB 0.435 38.281 38.000 -0.256 0.000 1.171 79 I HN 0.308 nan 8.210 nan 0.000 0.442 80 Q N 0.492 120.307 119.800 0.024 0.000 2.418 80 Q HA 0.619 4.960 4.340 0.001 0.000 0.282 80 Q C -1.828 174.185 176.000 0.022 0.000 1.044 80 Q CA -0.683 55.149 55.803 0.049 0.000 0.813 80 Q CB 3.285 31.992 28.738 -0.052 0.000 1.428 80 Q HN 0.175 nan 8.270 nan 0.000 0.402 81 L N 0.298 121.586 121.223 0.109 0.000 2.526 81 L HA 0.803 5.144 4.340 0.001 0.000 0.263 81 L C -1.244 175.768 176.870 0.236 0.000 0.943 81 L CA -0.390 54.542 54.840 0.152 0.000 0.859 81 L CB 1.840 44.050 42.059 0.253 0.000 1.313 81 L HN 0.743 nan 8.230 nan 0.000 0.406 82 G N 4.794 113.717 108.800 0.204 0.000 2.420 82 G HA2 0.714 4.674 3.960 0.001 0.000 0.331 82 G HA3 0.714 4.674 3.960 0.001 0.000 0.331 82 G C -1.556 173.532 174.900 0.314 0.000 1.168 82 G CA -0.553 44.681 45.100 0.225 0.000 0.936 82 G HN 0.510 nan 8.290 nan 0.000 0.479 83 L N 0.987 122.434 121.223 0.374 0.000 2.436 83 L HA 0.607 4.948 4.340 0.001 0.000 0.268 83 L C -0.246 176.822 176.870 0.331 0.000 0.974 83 L CA -0.786 54.273 54.840 0.366 0.000 0.826 83 L CB 2.454 44.776 42.059 0.438 0.000 1.291 83 L HN 0.560 nan 8.230 nan 0.000 0.406 84 S N 2.496 118.319 115.700 0.205 0.000 2.536 84 S HA 0.830 5.300 4.470 0.001 0.000 0.287 84 S C -1.199 173.469 174.600 0.114 0.000 1.101 84 S CA -0.411 57.868 58.200 0.132 0.000 0.950 84 S CB 1.506 64.738 63.200 0.054 0.000 1.056 84 S HN 0.335 nan 8.310 nan 0.000 0.481 85 L N 3.176 124.465 121.223 0.111 0.000 2.354 85 L HA 0.845 5.186 4.340 0.001 0.000 0.269 85 L C -0.138 176.753 176.870 0.034 0.000 1.005 85 L CA 0.075 54.973 54.840 0.097 0.000 0.819 85 L CB 1.921 44.087 42.059 0.179 0.000 1.311 85 L HN 0.860 nan 8.230 nan 0.000 0.423 86 S N -0.409 115.377 115.700 0.144 0.000 2.636 86 S HA 0.656 5.126 4.470 0.001 0.000 0.266 86 S C -1.431 173.323 174.600 0.257 0.000 1.147 86 S CA -0.945 57.371 58.200 0.193 0.000 0.815 86 S CB 1.388 64.623 63.200 0.058 0.000 1.119 86 S HN 0.587 nan 8.310 nan 0.000 0.470 87 D N 0.706 121.228 120.400 0.203 0.000 2.478 87 D HA 0.637 5.277 4.640 0.001 0.000 0.269 87 D C 1.563 177.704 176.300 -0.265 0.000 1.232 87 D CA -0.150 53.849 54.000 -0.002 0.000 1.059 87 D CB 0.118 40.878 40.800 -0.067 0.000 1.104 87 D HN 0.813 nan 8.370 nan 0.000 0.566 88 A N -0.305 122.272 122.820 -0.405 0.000 2.019 88 A HA -0.200 4.120 4.320 0.001 0.000 0.219 88 A C 1.529 178.954 177.584 -0.264 0.000 1.164 88 A CA 1.413 53.077 52.037 -0.622 0.000 0.644 88 A CB -1.070 17.792 19.000 -0.229 0.000 0.805 88 A HN 0.669 nan 8.150 nan 0.000 0.449 89 N N -1.289 117.336 118.700 -0.125 0.000 2.314 89 N HA 0.341 5.082 4.740 0.001 0.000 0.200 89 N C 0.885 176.414 175.510 0.033 0.000 1.135 89 N CA 0.570 53.595 53.050 -0.041 0.000 0.835 89 N CB 0.402 38.881 38.487 -0.013 0.000 0.989 89 N HN 0.547 nan 8.380 nan 0.000 0.478 90 G N 0.486 109.307 108.800 0.035 0.000 2.159 90 G HA2 -0.313 3.647 3.960 0.001 0.000 0.256 90 G HA3 -0.313 3.647 3.960 0.001 0.000 0.256 90 G C -0.284 174.716 174.900 0.166 0.000 0.977 90 G CA -0.253 44.919 45.100 0.121 0.000 0.652 90 G HN 0.419 nan 8.290 nan 0.000 0.531 91 N N 0.345 119.142 118.700 0.162 0.000 2.508 91 N HA 0.524 5.264 4.740 0.001 0.000 0.264 91 N C 0.143 175.693 175.510 0.067 0.000 1.216 91 N CA 0.246 53.428 53.050 0.220 0.000 0.943 91 N CB 0.583 39.209 38.487 0.231 0.000 1.113 91 N HN 0.338 nan 8.380 nan 0.000 0.447 92 K N 0.978 121.216 120.400 -0.270 0.000 2.480 92 K HA 0.454 4.774 4.320 0.001 0.000 0.258 92 K C -2.692 173.635 176.600 -0.453 0.000 0.990 92 K CA -1.866 54.011 56.287 -0.684 0.000 0.857 92 K CB 1.833 33.565 32.500 -1.280 0.000 1.384 92 K HN 0.346 nan 8.250 nan 0.000 0.446 93 P HA -0.032 nan 4.420 nan 0.000 0.268 93 P C -0.571 176.675 177.300 -0.091 0.000 1.204 93 P CA 0.208 63.141 63.100 -0.277 0.000 0.768 93 P CB 0.604 32.096 31.700 -0.347 0.000 0.842 94 D N 1.119 121.536 120.400 0.028 0.000 2.312 94 D HA -0.024 4.617 4.640 0.001 0.000 0.211 94 D C 0.393 176.689 176.300 -0.008 0.000 0.964 94 D CA 1.227 55.259 54.000 0.053 0.000 0.877 94 D CB 0.244 41.078 40.800 0.057 0.000 0.924 94 D HN 0.465 nan 8.370 nan 0.000 0.515 95 N N -0.343 118.339 118.700 -0.031 0.000 2.269 95 N HA 0.438 5.178 4.740 0.001 0.000 0.304 95 N C 0.078 175.546 175.510 -0.071 0.000 1.072 95 N CA -0.222 52.796 53.050 -0.054 0.000 0.802 95 N CB 2.688 41.155 38.487 -0.032 0.000 1.348 95 N HN 0.038 nan 8.380 nan 0.000 0.484 96 G N 1.909 110.651 108.800 -0.097 0.000 2.795 96 G HA2 -0.173 3.788 3.960 0.001 0.000 0.664 96 G HA3 -0.173 3.788 3.960 0.001 0.000 0.664 96 G C -2.906 171.938 174.900 -0.093 0.000 1.381 96 G CA -1.040 44.014 45.100 -0.078 0.000 0.853 96 G HN 0.405 nan 8.290 nan 0.000 0.545 97 P HA 0.430 nan 4.420 nan 0.000 0.275 97 P C 0.119 177.073 177.300 -0.577 0.000 1.228 97 P CA 0.208 63.165 63.100 -0.238 0.000 0.786 97 P CB 1.877 33.375 31.700 -0.336 0.000 0.927 98 S N 0.232 115.487 115.700 -0.741 0.000 2.733 98 S HA 0.204 4.674 4.470 0.001 0.000 0.247 98 S C -0.088 174.014 174.600 -0.830 0.000 1.043 98 S CA -0.023 57.751 58.200 -0.711 0.000 1.066 98 S CB 0.229 63.139 63.200 -0.483 0.000 1.045 98 S HN 0.563 nan 8.310 nan 0.000 0.586 99 T N 1.652 115.543 114.554 -1.104 0.000 2.952 99 T HA 0.488 4.838 4.350 0.001 0.000 0.305 99 T C -1.764 172.386 174.700 -0.917 0.000 1.064 99 T CA -0.511 61.184 62.100 -0.675 0.000 1.008 99 T CB 1.060 69.703 68.868 -0.376 0.000 1.078 99 T HN 0.228 nan 8.240 nan 0.000 0.459 100 W N 1.759 122.901 121.300 -0.263 0.000 2.844 100 W HA 0.525 5.185 4.660 0.001 0.000 0.340 100 W C -0.324 175.938 176.519 -0.428 0.000 1.093 100 W CA -0.703 56.366 57.345 -0.460 0.000 1.212 100 W CB 2.123 31.173 29.460 -0.684 0.000 1.422 100 W HN 0.503 nan 8.180 nan 0.000 0.515 101 Q N 2.342 121.926 119.800 -0.360 0.000 2.394 101 Q HA 0.323 4.663 4.340 0.001 0.000 0.261 101 Q C -1.545 174.163 176.000 -0.487 0.000 1.023 101 Q CA -0.455 55.171 55.803 -0.295 0.000 0.720 101 Q CB 0.776 29.351 28.738 -0.272 0.000 1.241 101 Q HN 0.273 nan 8.270 nan 0.000 0.483 102 F N 2.446 122.219 119.950 -0.295 0.000 2.438 102 F HA 0.302 4.830 4.527 0.001 0.000 0.356 102 F C 0.170 175.501 175.800 -0.782 0.000 1.099 102 F CA -0.348 57.314 58.000 -0.563 0.000 1.185 102 F CB 0.799 39.419 39.000 -0.632 0.000 1.115 102 F HN 0.467 nan 8.300 nan 0.000 0.526 103 N N 3.463 121.680 118.700 -0.806 0.000 2.424 103 N HA 0.449 5.190 4.740 0.001 0.000 0.271 103 N C -1.163 174.047 175.510 -0.500 0.000 0.985 103 N CA -0.512 52.119 53.050 -0.697 0.000 0.921 103 N CB 0.980 38.547 38.487 -1.533 0.000 1.149 103 N HN 0.271 nan 8.380 nan 0.000 0.492 104 F N 0.560 120.575 119.950 0.107 0.000 2.403 104 F HA 0.236 4.764 4.527 0.001 0.000 0.326 104 F C 1.281 177.289 175.800 0.346 0.000 1.081 104 F CA -1.066 57.033 58.000 0.166 0.000 1.041 104 F CB 0.721 39.763 39.000 0.070 0.000 1.234 104 F HN 0.408 nan 8.300 nan 0.000 0.503 105 E N 1.157 121.651 120.200 0.490 0.000 2.413 105 E HA 0.112 4.463 4.350 0.001 0.000 0.263 105 E C -1.530 175.352 176.600 0.470 0.000 1.015 105 E CA -0.043 56.611 56.400 0.424 0.000 0.916 105 E CB 0.739 30.622 29.700 0.305 0.000 0.947 105 E HN 0.472 nan 8.360 nan 0.000 0.440 106 F N 2.119 122.227 119.950 0.263 0.000 2.561 106 F HA 0.266 4.793 4.527 0.001 0.000 0.313 106 F C -1.756 174.125 175.800 0.136 0.000 1.126 106 F CA -1.399 56.714 58.000 0.188 0.000 0.918 106 F CB 1.801 40.936 39.000 0.225 0.000 1.199 106 F HN 0.409 nan 8.300 nan 0.000 0.444 107 D N 7.617 127.594 120.400 -0.705 0.000 2.380 107 D HA 0.308 4.948 4.640 0.001 0.000 0.230 107 D C -2.256 173.566 176.300 -0.796 0.000 1.154 107 D CA -1.641 52.032 54.000 -0.545 0.000 0.859 107 D CB 1.217 41.812 40.800 -0.341 0.000 1.045 107 D HN 0.270 nan 8.370 nan 0.000 0.495 108 P HA -0.166 nan 4.420 nan 0.000 0.229 108 P C 0.986 178.157 177.300 -0.215 0.000 1.150 108 P CA 0.915 63.863 63.100 -0.253 0.000 0.765 108 P CB 0.279 31.944 31.700 -0.059 0.000 0.783 109 K N -0.088 120.177 120.400 -0.225 0.000 2.373 109 K HA 0.061 4.382 4.320 0.001 0.000 0.200 109 K C 0.155 176.662 176.600 -0.155 0.000 1.054 109 K CA 0.005 56.204 56.287 -0.147 0.000 1.065 109 K CB -0.110 32.332 32.500 -0.098 0.000 0.886 109 K HN -0.023 nan 8.250 nan 0.000 0.546 110 K N 1.032 121.289 120.400 -0.237 0.000 2.382 110 K HA 0.024 4.345 4.320 0.001 0.000 0.286 110 K C -0.103 176.423 176.600 -0.124 0.000 1.062 110 K CA 0.314 56.490 56.287 -0.184 0.000 1.000 110 K CB 0.958 33.310 32.500 -0.246 0.000 0.954 110 K HN -0.025 nan 8.250 nan 0.000 0.470 111 E N 2.988 123.148 120.200 -0.068 0.000 2.301 111 E HA 0.042 4.392 4.350 0.001 0.000 0.195 111 E C -0.063 176.534 176.600 -0.005 0.000 1.171 111 E CA -0.073 56.308 56.400 -0.031 0.000 1.142 111 E CB -0.184 29.507 29.700 -0.015 0.000 1.218 111 E HN 0.707 nan 8.360 nan 0.000 0.448 112 I N 0.480 121.039 120.570 -0.019 0.000 3.564 112 I HA 0.005 4.176 4.170 0.001 0.000 0.294 112 I C 0.505 176.633 176.117 0.018 0.000 1.289 112 I CA 0.798 62.089 61.300 -0.015 0.000 1.325 112 I CB -0.050 37.870 38.000 -0.133 0.000 1.039 112 I HN 0.222 nan 8.210 nan 0.000 0.474 113 M N -1.077 118.540 119.600 0.028 0.000 2.690 113 M HA 0.377 4.857 4.480 0.001 0.000 0.302 113 M C 0.149 176.467 176.300 0.030 0.000 1.234 113 M CA -0.693 54.628 55.300 0.035 0.000 0.853 113 M CB 2.380 35.003 32.600 0.039 0.000 1.748 113 M HN 0.020 nan 8.290 nan 0.000 0.469 114 S N -0.993 114.727 115.700 0.034 0.000 2.646 114 S HA 0.265 4.735 4.470 0.001 0.000 0.276 114 S C 0.921 175.538 174.600 0.028 0.000 1.222 114 S CA -0.011 58.207 58.200 0.031 0.000 1.014 114 S CB 1.327 64.548 63.200 0.035 0.000 0.991 114 S HN 0.876 nan 8.310 nan 0.000 0.533 115 T N -1.735 112.834 114.554 0.026 0.000 2.995 115 T HA -0.069 4.281 4.350 0.001 0.000 0.269 115 T C 1.336 176.058 174.700 0.038 0.000 1.091 115 T CA 1.297 63.414 62.100 0.029 0.000 1.128 115 T CB -0.583 68.300 68.868 0.025 0.000 0.891 115 T HN 0.797 nan 8.240 nan 0.000 0.492 116 E N 0.675 120.896 120.200 0.035 0.000 2.072 116 E HA -0.089 4.262 4.350 0.001 0.000 0.191 116 E C 2.229 178.855 176.600 0.042 0.000 0.985 116 E CA 1.212 57.633 56.400 0.036 0.000 0.801 116 E CB -0.162 29.557 29.700 0.032 0.000 0.750 116 E HN 0.579 nan 8.360 nan 0.000 0.452 117 S N 0.576 116.302 115.700 0.044 0.000 2.357 117 S HA -0.043 4.428 4.470 0.001 0.000 0.221 117 S C 1.961 176.603 174.600 0.069 0.000 1.031 117 S CA 0.717 58.946 58.200 0.048 0.000 0.982 117 S CB -0.171 63.056 63.200 0.045 0.000 0.853 117 S HN 0.251 nan 8.310 nan 0.000 0.458 118 L N 1.424 122.692 121.223 0.075 0.000 2.083 118 L HA -0.084 4.257 4.340 0.001 0.000 0.209 118 L C 2.616 179.591 176.870 0.175 0.000 1.083 118 L CA 1.024 55.943 54.840 0.131 0.000 0.752 118 L CB -0.456 41.622 42.059 0.032 0.000 0.899 118 L HN 0.222 nan 8.230 nan 0.000 0.433 119 E N 0.042 120.305 120.200 0.105 0.000 2.152 119 E HA -0.149 4.202 4.350 0.001 0.000 0.192 119 E C 2.288 178.928 176.600 0.067 0.000 0.983 119 E CA 0.759 57.214 56.400 0.091 0.000 0.818 119 E CB -0.097 29.640 29.700 0.062 0.000 0.758 119 E HN 0.461 nan 8.360 nan 0.000 0.467 120 L N 0.517 121.773 121.223 0.056 0.000 1.994 120 L HA -0.187 4.153 4.340 0.001 0.000 0.208 120 L C 2.499 179.381 176.870 0.020 0.000 1.071 120 L CA 0.954 55.815 54.840 0.035 0.000 0.745 120 L CB -0.253 41.826 42.059 0.033 0.000 0.892 120 L HN 0.139 nan 8.230 nan 0.000 0.431 121 L N -0.893 120.348 121.223 0.031 0.000 2.043 121 L HA -0.290 4.050 4.340 0.001 0.000 0.212 121 L C 2.838 179.653 176.870 -0.091 0.000 1.075 121 L CA 1.165 55.989 54.840 -0.028 0.000 0.752 121 L CB -0.582 41.484 42.059 0.012 0.000 0.891 121 L HN 0.277 nan 8.230 nan 0.000 0.432 122 R N 0.469 120.952 120.500 -0.028 0.000 2.122 122 R HA -0.237 4.103 4.340 0.001 0.000 0.236 122 R C 2.354 178.620 176.300 -0.058 0.000 1.129 122 R CA 2.086 58.151 56.100 -0.058 0.000 0.925 122 R CB -0.285 30.047 30.300 0.053 0.000 0.850 122 R HN 0.364 nan 8.270 nan 0.000 0.431 123 K N -0.128 120.261 120.400 -0.019 0.000 2.059 123 K HA -0.150 4.170 4.320 0.001 0.000 0.212 123 K C 1.916 178.497 176.600 -0.030 0.000 1.050 123 K CA 1.702 57.979 56.287 -0.016 0.000 0.927 123 K CB -0.429 32.070 32.500 -0.001 0.000 0.714 123 K HN 0.079 nan 8.250 nan 0.000 0.447 124 S N 0.300 115.976 115.700 -0.039 0.000 2.609 124 S HA -0.072 4.399 4.470 0.001 0.000 0.250 124 S C 0.694 175.259 174.600 -0.059 0.000 0.974 124 S CA 0.878 59.051 58.200 -0.044 0.000 0.962 124 S CB -0.960 62.209 63.200 -0.050 0.000 0.756 124 S HN 0.560 nan 8.310 nan 0.000 0.539 125 G N 1.148 109.908 108.800 -0.067 0.000 2.470 125 G HA2 -0.159 3.802 3.960 0.001 0.000 0.286 125 G HA3 -0.159 3.802 3.960 0.001 0.000 0.286 125 G C -0.445 174.402 174.900 -0.088 0.000 1.115 125 G CA 0.037 45.099 45.100 -0.063 0.000 1.122 125 G HN 0.447 nan 8.290 nan 0.000 0.522 126 I N 0.666 121.130 120.570 -0.177 0.000 2.439 126 I HA 0.282 4.452 4.170 0.001 0.000 0.283 126 I C 0.116 176.005 176.117 -0.380 0.000 1.023 126 I CA -1.232 59.895 61.300 -0.288 0.000 1.100 126 I CB 1.542 39.205 38.000 -0.561 0.000 1.238 126 I HN 0.398 nan 8.210 nan 0.000 0.445 127 N N 4.756 123.385 118.700 -0.118 0.000 2.462 127 N HA 0.281 5.022 4.740 0.001 0.000 0.242 127 N C 0.522 176.078 175.510 0.076 0.000 1.010 127 N CA -0.388 52.629 53.050 -0.056 0.000 0.939 127 N CB 0.784 39.281 38.487 0.016 0.000 1.127 127 N HN 0.262 nan 8.380 nan 0.000 0.509 128 F N 1.749 121.808 119.950 0.182 0.000 2.269 128 F HA -0.091 4.436 4.527 0.001 0.000 0.301 128 F C 2.287 178.257 175.800 0.284 0.000 1.082 128 F CA 0.799 58.940 58.000 0.235 0.000 1.360 128 F CB -0.177 38.939 39.000 0.193 0.000 1.041 128 F HN 0.642 nan 8.300 nan 0.000 0.512 129 E N 0.512 120.911 120.200 0.332 0.000 2.150 129 E HA -0.182 4.168 4.350 0.001 0.000 0.193 129 E C 1.995 178.677 176.600 0.137 0.000 0.985 129 E CA 0.980 57.506 56.400 0.210 0.000 0.814 129 E CB 0.036 29.807 29.700 0.119 0.000 0.752 129 E HN 0.355 nan 8.360 nan 0.000 0.466 130 K N -0.517 119.926 120.400 0.072 0.000 2.155 130 K HA -0.100 4.220 4.320 0.001 0.000 0.203 130 K C 2.129 178.764 176.600 0.060 0.000 1.052 130 K CA 0.922 57.117 56.287 -0.154 0.000 0.948 130 K CB -0.107 32.112 32.500 -0.468 0.000 0.728 130 K HN 0.299 nan 8.250 nan 0.000 0.448 131 H N 0.581 119.858 119.070 0.344 0.000 2.395 131 H HA -0.093 4.464 4.556 0.001 0.000 0.299 131 H C 2.083 177.636 175.328 0.374 0.000 1.070 131 H CA 1.287 57.610 56.048 0.458 0.000 1.356 131 H CB 0.330 30.353 29.762 0.435 0.000 1.401 131 H HN 0.393 nan 8.280 nan 0.000 0.524 132 E N 0.773 121.231 120.200 0.429 0.000 2.072 132 E HA -0.132 4.219 4.350 0.001 0.000 0.191 132 E C 1.277 177.991 176.600 0.189 0.000 0.985 132 E CA 0.893 57.464 56.400 0.285 0.000 0.801 132 E CB 0.250 30.086 29.700 0.227 0.000 0.750 132 E HN 0.340 nan 8.360 nan 0.000 0.452 133 N N -0.319 118.467 118.700 0.144 0.000 2.356 133 N HA 0.080 4.820 4.740 0.001 0.000 0.178 133 N C 1.184 176.744 175.510 0.083 0.000 1.075 133 N CA 0.460 53.561 53.050 0.086 0.000 0.889 133 N CB 0.769 39.275 38.487 0.032 0.000 0.999 133 N HN 0.250 nan 8.380 nan 0.000 0.464 134 L N -0.501 120.788 121.223 0.111 0.000 3.217 134 L HA 0.358 4.699 4.340 0.001 0.000 0.288 134 L C 0.898 177.989 176.870 0.367 0.000 1.202 134 L CA -0.334 54.601 54.840 0.158 0.000 1.027 134 L CB 0.633 42.664 42.059 -0.048 0.000 1.427 134 L HN -0.098 nan 8.230 nan 0.000 0.600 135 G N 1.886 110.908 108.800 0.371 0.000 2.414 135 G HA2 0.286 4.246 3.960 0.001 0.000 0.236 135 G HA3 0.286 4.246 3.960 0.001 0.000 0.236 135 G C -0.004 175.061 174.900 0.275 0.000 1.293 135 G CA -0.216 45.097 45.100 0.355 0.000 0.869 135 G HN 0.231 nan 8.290 nan 0.000 0.556 136 I N -0.197 120.480 120.570 0.178 0.000 2.662 136 I HA 0.327 4.498 4.170 0.001 0.000 0.291 136 I C 0.139 176.462 176.117 0.342 0.000 1.046 136 I CA -0.940 60.484 61.300 0.206 0.000 1.361 136 I CB 1.423 39.478 38.000 0.092 0.000 1.429 136 I HN 0.380 nan 8.210 nan 0.000 0.558 137 D N 4.563 125.166 120.400 0.338 0.000 2.317 137 D HA 0.022 4.663 4.640 0.001 0.000 0.252 137 D C 0.925 177.484 176.300 0.431 0.000 1.174 137 D CA -0.183 54.028 54.000 0.352 0.000 0.866 137 D CB 2.009 42.982 40.800 0.289 0.000 1.127 137 D HN 0.627 nan 8.370 nan 0.000 0.467 138 V N 5.591 125.752 119.914 0.411 0.000 2.469 138 V HA -0.239 3.881 4.120 0.001 0.000 0.251 138 V C 1.824 178.107 176.094 0.314 0.000 1.064 138 V CA 1.593 64.096 62.300 0.338 0.000 1.066 138 V CB -0.690 31.172 31.823 0.065 0.000 0.667 138 V HN 0.653 nan 8.190 nan 0.000 0.461 139 F N 1.112 121.156 119.950 0.156 0.000 2.146 139 F HA -0.113 4.414 4.527 0.001 0.000 0.298 139 F C 2.307 178.153 175.800 0.076 0.000 1.096 139 F CA 2.299 60.353 58.000 0.089 0.000 1.275 139 F CB -0.333 38.703 39.000 0.060 0.000 1.008 139 F HN 0.243 nan 8.300 nan 0.000 0.480 140 E N -0.615 119.622 120.200 0.062 0.000 2.077 140 E HA -0.265 4.085 4.350 0.001 0.000 0.193 140 E C 2.177 178.656 176.600 -0.202 0.000 0.989 140 E CA 1.472 57.840 56.400 -0.053 0.000 0.800 140 E CB -0.442 29.364 29.700 0.176 0.000 0.746 140 E HN 0.507 nan 8.360 nan 0.000 0.452 141 F N 1.043 120.908 119.950 -0.141 0.000 2.102 141 F HA -0.227 4.300 4.527 0.001 0.000 0.298 141 F C 2.580 178.171 175.800 -0.349 0.000 1.105 141 F CA 1.856 59.742 58.000 -0.190 0.000 1.239 141 F CB -0.590 38.507 39.000 0.162 0.000 0.991 141 F HN 0.024 nan 8.300 nan 0.000 0.474 142 S N -0.380 115.175 115.700 -0.241 0.000 2.382 142 S HA -0.286 4.185 4.470 0.001 0.000 0.228 142 S C 2.024 176.272 174.600 -0.587 0.000 1.027 142 S CA 1.326 59.282 58.200 -0.406 0.000 0.991 142 S CB -0.773 62.281 63.200 -0.243 0.000 0.823 142 S HN 0.575 nan 8.310 nan 0.000 0.469 143 Q N 1.250 120.643 119.800 -0.679 0.000 2.084 143 Q HA 0.122 4.462 4.340 0.001 0.000 0.202 143 Q C 2.070 177.710 176.000 -0.600 0.000 0.978 143 Q CA 1.698 57.133 55.803 -0.615 0.000 0.844 143 Q CB -0.699 27.649 28.738 -0.650 0.000 0.898 143 Q HN 0.683 nan 8.270 nan 0.000 0.426 144 L N -0.311 120.413 121.223 -0.832 0.000 2.131 144 L HA -0.156 4.184 4.340 0.001 0.000 0.210 144 L C 2.138 178.326 176.870 -1.136 0.000 1.092 144 L CA 0.554 54.712 54.840 -1.137 0.000 0.759 144 L CB -0.431 40.544 42.059 -1.808 0.000 0.903 144 L HN 0.312 nan 8.230 nan 0.000 0.435 145 L N -0.966 119.637 121.223 -1.032 0.000 2.093 145 L HA -0.173 4.167 4.340 0.001 0.000 0.208 145 L C 2.435 179.130 176.870 -0.292 0.000 1.085 145 L CA 1.644 56.149 54.840 -0.558 0.000 0.755 145 L CB -0.395 41.314 42.059 -0.583 0.000 0.904 145 L HN 0.155 nan 8.230 nan 0.000 0.435 146 M N -0.530 118.875 119.600 -0.325 0.000 2.117 146 M HA -0.172 4.308 4.480 0.001 0.000 0.262 146 M C 1.216 177.450 176.300 -0.111 0.000 1.065 146 M CA 1.560 56.755 55.300 -0.175 0.000 1.114 146 M CB -0.982 31.514 32.600 -0.174 0.000 1.361 146 M HN 0.309 nan 8.290 nan 0.000 0.408 147 D N -0.940 119.357 120.400 -0.171 0.000 2.340 147 D HA 0.057 4.697 4.640 0.001 0.000 0.217 147 D C 1.736 177.990 176.300 -0.078 0.000 1.081 147 D CA 0.442 54.376 54.000 -0.109 0.000 0.842 147 D CB -0.016 40.710 40.800 -0.125 0.000 0.934 147 D HN 0.370 nan 8.370 nan 0.000 0.511 148 S N -0.167 115.491 115.700 -0.071 0.000 2.453 148 S HA 0.072 4.542 4.470 0.001 0.000 0.231 148 S C 1.879 176.498 174.600 0.032 0.000 1.005 148 S CA 0.972 59.187 58.200 0.024 0.000 0.949 148 S CB 0.003 63.292 63.200 0.149 0.000 0.774 148 S HN 0.299 nan 8.310 nan 0.000 0.510 149 G N 0.699 109.518 108.800 0.031 0.000 2.176 149 G HA2 -0.203 3.757 3.960 0.001 0.000 0.232 149 G HA3 -0.203 3.757 3.960 0.001 0.000 0.232 149 G C 0.563 175.499 174.900 0.061 0.000 0.986 149 G CA 0.276 45.398 45.100 0.037 0.000 0.643 149 G HN 0.490 nan 8.290 nan 0.000 0.522 150 L N 0.216 121.497 121.223 0.096 0.000 2.341 150 L HA 0.315 4.655 4.340 0.001 0.000 0.214 150 L C 1.357 178.446 176.870 0.364 0.000 1.115 150 L CA 0.425 55.358 54.840 0.156 0.000 0.820 150 L CB -0.271 41.885 42.059 0.160 0.000 0.944 150 L HN 0.230 nan 8.230 nan 0.000 0.452 151 M N -0.289 119.474 119.600 0.271 0.000 2.409 151 M HA 0.246 4.727 4.480 0.001 0.000 0.329 151 M C 0.582 176.984 176.300 0.169 0.000 1.180 151 M CA -0.374 55.078 55.300 0.254 0.000 1.053 151 M CB 1.192 33.907 32.600 0.191 0.000 1.586 151 M HN 0.060 nan 8.290 nan 0.000 0.461 152 M N 0.442 120.125 119.600 0.138 0.000 2.302 152 M HA -0.221 4.260 4.480 0.001 0.000 0.200 152 M C -0.664 175.660 176.300 0.040 0.000 0.366 152 M CA 0.852 56.178 55.300 0.042 0.000 0.440 152 M CB -1.518 31.085 32.600 0.006 0.000 1.475 152 M HN 0.651 nan 8.290 nan 0.000 0.905 153 D N 0.581 121.028 120.400 0.077 0.000 2.478 153 D HA 0.142 4.783 4.640 0.001 0.000 0.240 153 D C 0.398 176.736 176.300 0.063 0.000 1.364 153 D CA -0.245 53.788 54.000 0.055 0.000 0.987 153 D CB 0.898 41.732 40.800 0.058 0.000 1.328 153 D HN 0.363 nan 8.370 nan 0.000 0.584 154 D N 1.458 121.878 120.400 0.034 0.000 2.392 154 D HA -0.147 4.493 4.640 0.001 0.000 0.228 154 D C 0.961 177.277 176.300 0.027 0.000 1.003 154 D CA 0.376 54.395 54.000 0.032 0.000 0.917 154 D CB 0.043 40.845 40.800 0.004 0.000 0.890 154 D HN 0.212 nan 8.370 nan 0.000 0.532 155 S N -0.648 115.065 115.700 0.021 0.000 2.603 155 S HA 0.133 4.603 4.470 0.001 0.000 0.220 155 S C 0.728 175.324 174.600 -0.005 0.000 0.967 155 S CA -0.508 57.699 58.200 0.011 0.000 0.920 155 S CB 0.084 63.289 63.200 0.008 0.000 0.773 155 S HN 0.060 nan 8.310 nan 0.000 0.529 156 V N 2.319 122.230 119.914 -0.004 0.000 2.398 156 V HA 0.426 4.547 4.120 0.001 0.000 0.286 156 V C -0.236 175.820 176.094 -0.063 0.000 1.026 156 V CA -0.463 61.798 62.300 -0.064 0.000 0.868 156 V CB 1.529 33.322 31.823 -0.050 0.000 0.982 156 V HN 0.303 nan 8.190 nan 0.000 0.443 157 T N 4.642 119.054 114.554 -0.237 0.000 2.756 157 T HA 0.376 4.727 4.350 0.001 0.000 0.290 157 T C -0.683 173.921 174.700 -0.160 0.000 0.985 157 T CA -0.175 61.809 62.100 -0.194 0.000 0.955 157 T CB 0.399 68.939 68.868 -0.547 0.000 0.930 157 T HN 0.554 nan 8.240 nan 0.000 0.451 158 W N 3.574 124.888 121.300 0.024 0.000 2.376 158 W HA 0.568 5.228 4.660 0.001 0.000 0.322 158 W C -0.227 176.329 176.519 0.063 0.000 1.160 158 W CA -0.909 56.465 57.345 0.049 0.000 1.218 158 W CB 0.707 30.208 29.460 0.069 0.000 1.205 158 W HN 0.305 nan 8.180 nan 0.000 0.559 159 I N 3.095 123.806 120.570 0.235 0.000 2.406 159 I HA 0.390 4.560 4.170 0.001 0.000 0.290 159 I C 0.106 176.364 176.117 0.236 0.000 0.999 159 I CA -0.567 60.795 61.300 0.103 0.000 1.124 159 I CB 1.144 39.074 38.000 -0.116 0.000 1.289 159 I HN 0.291 nan 8.210 nan 0.000 0.441 160 T N 5.305 120.010 114.554 0.252 0.000 2.865 160 T HA 0.630 4.981 4.350 0.001 0.000 0.294 160 T C -1.943 172.922 174.700 0.276 0.000 1.119 160 T CA -0.348 61.906 62.100 0.257 0.000 1.007 160 T CB 1.659 70.642 68.868 0.193 0.000 1.225 160 T HN 0.368 nan 8.240 nan 0.000 0.515 161 Y N 1.479 121.860 120.300 0.136 0.000 2.331 161 Y HA 0.406 4.957 4.550 0.001 0.000 0.326 161 Y C 0.041 176.031 175.900 0.150 0.000 1.020 161 Y CA -0.208 57.936 58.100 0.074 0.000 1.136 161 Y CB 0.690 39.153 38.460 0.004 0.000 1.157 161 Y HN 1.067 nan 8.280 nan 0.000 0.444 162 H N 3.071 122.143 119.070 0.003 0.000 2.765 162 H HA -0.248 4.309 4.556 0.001 0.000 0.332 162 H C 1.088 176.495 175.328 0.132 0.000 1.180 162 H CA -0.082 56.008 56.048 0.071 0.000 1.142 162 H CB -0.463 29.381 29.762 0.136 0.000 1.576 162 H HN 0.855 nan 8.280 nan 0.000 0.420 163 A N 1.700 124.641 122.820 0.203 0.000 1.908 163 A HA -0.098 4.223 4.320 0.001 0.000 0.211 163 A C 2.600 180.286 177.584 0.170 0.000 1.225 163 A CA 2.838 54.957 52.037 0.136 0.000 0.689 163 A CB -1.366 17.661 19.000 0.045 0.000 0.843 163 A HN 1.301 nan 8.150 nan 0.000 0.472 164 A N -1.967 120.911 122.820 0.097 0.000 1.434 164 A HA -0.392 3.928 4.320 0.001 0.000 0.361 164 A C 1.955 179.670 177.584 0.218 0.000 4.569 164 A CA 3.017 55.148 52.037 0.156 0.000 0.985 164 A CB -1.821 17.285 19.000 0.176 0.000 0.666 164 A HN 1.006 nan 8.150 nan 0.000 0.527 165 Y N -0.124 120.247 120.300 0.119 0.000 2.263 165 Y HA -0.086 4.465 4.550 0.001 0.000 0.292 165 Y C 2.477 178.529 175.900 0.253 0.000 1.130 165 Y CA 1.483 59.654 58.100 0.117 0.000 1.179 165 Y CB -0.298 38.214 38.460 0.086 0.000 0.998 165 Y HN 0.460 nan 8.280 nan 0.000 0.532 166 D N -0.496 120.162 120.400 0.430 0.000 2.097 166 D HA -0.123 4.518 4.640 0.001 0.000 0.197 166 D C 2.105 178.573 176.300 0.279 0.000 0.984 166 D CA 1.042 55.306 54.000 0.440 0.000 0.826 166 D CB -0.369 40.618 40.800 0.313 0.000 0.973 166 D HN 0.149 nan 8.370 nan 0.000 0.460 167 L N 0.933 122.221 121.223 0.108 0.000 2.056 167 L HA 0.023 4.363 4.340 0.001 0.000 0.207 167 L C 2.531 179.460 176.870 0.098 0.000 1.078 167 L CA 1.522 56.330 54.840 -0.054 0.000 0.749 167 L CB -1.437 40.502 42.059 -0.201 0.000 0.901 167 L HN 0.061 nan 8.230 nan 0.000 0.433 168 G N -0.660 108.297 108.800 0.263 0.000 2.491 168 G HA2 -0.385 3.576 3.960 0.001 0.000 0.218 168 G HA3 -0.385 3.576 3.960 0.001 0.000 0.218 168 G C 1.628 176.594 174.900 0.110 0.000 1.180 168 G CA 1.080 46.309 45.100 0.215 0.000 0.774 168 G HN 0.380 nan 8.290 nan 0.000 0.562 169 F N 1.394 121.351 119.950 0.013 0.000 2.046 169 F HA -0.035 4.492 4.527 0.001 0.000 0.297 169 F C 2.443 178.249 175.800 0.011 0.000 1.123 169 F CA 1.436 59.461 58.000 0.042 0.000 1.199 169 F CB -0.785 38.385 39.000 0.282 0.000 0.972 169 F HN 0.082 nan 8.300 nan 0.000 0.474 170 L N 0.164 120.975 121.223 -0.687 0.000 1.997 170 L HA -0.306 4.034 4.340 0.001 0.000 0.216 170 L C 2.761 179.284 176.870 -0.578 0.000 1.074 170 L CA 2.005 56.362 54.840 -0.806 0.000 0.763 170 L CB -0.766 40.981 42.059 -0.519 0.000 0.890 170 L HN 0.298 nan 8.230 nan 0.000 0.434 171 I N -0.285 120.064 120.570 -0.369 0.000 2.264 171 I HA -0.368 3.802 4.170 0.001 0.000 0.248 171 I C 2.376 178.337 176.117 -0.260 0.000 1.111 171 I CA 1.509 62.626 61.300 -0.304 0.000 1.382 171 I CB -0.301 37.669 38.000 -0.050 0.000 1.060 171 I HN 0.460 nan 8.210 nan 0.000 0.418 172 N N 1.089 119.678 118.700 -0.183 0.000 2.166 172 N HA -0.207 4.534 4.740 0.001 0.000 0.186 172 N C 1.983 177.409 175.510 -0.141 0.000 1.019 172 N CA 1.613 54.591 53.050 -0.121 0.000 0.856 172 N CB 0.038 38.508 38.487 -0.028 0.000 0.993 172 N HN 0.482 nan 8.380 nan 0.000 0.426 173 I N -2.065 118.361 120.570 -0.240 0.000 2.494 173 I HA -0.048 4.123 4.170 0.001 0.000 0.250 173 I C 1.934 177.932 176.117 -0.198 0.000 1.112 173 I CA 0.552 61.749 61.300 -0.172 0.000 1.438 173 I CB -0.451 37.416 38.000 -0.221 0.000 1.111 173 I HN -0.017 nan 8.210 nan 0.000 0.431 174 L N 0.681 121.694 121.223 -0.351 0.000 2.191 174 L HA -0.012 4.328 4.340 0.001 0.000 0.212 174 L C 1.578 178.283 176.870 -0.275 0.000 1.103 174 L CA 1.118 55.713 54.840 -0.408 0.000 0.769 174 L CB -0.259 41.343 42.059 -0.761 0.000 0.908 174 L HN 0.330 nan 8.230 nan 0.000 0.438 175 M N -0.862 118.594 119.600 -0.240 0.000 2.369 175 M HA 0.126 4.607 4.480 0.001 0.000 0.291 175 M C 0.457 176.707 176.300 -0.083 0.000 1.178 175 M CA -0.333 54.868 55.300 -0.164 0.000 0.996 175 M CB 0.596 33.029 32.600 -0.279 0.000 1.472 175 M HN -0.094 nan 8.290 nan 0.000 0.496 176 N N 1.693 120.350 118.700 -0.073 0.000 2.581 176 N HA -0.030 4.710 4.740 0.001 0.000 0.230 176 N C -0.320 175.164 175.510 -0.044 0.000 1.310 176 N CA 0.387 53.420 53.050 -0.029 0.000 0.886 176 N CB -0.587 37.886 38.487 -0.023 0.000 1.205 176 N HN 0.659 nan 8.380 nan 0.000 0.488 177 D N -2.458 117.911 120.400 -0.051 0.000 3.028 177 D HA -0.228 4.413 4.640 0.001 0.000 0.211 177 D C -0.903 175.360 176.300 -0.061 0.000 1.136 177 D CA 1.101 55.074 54.000 -0.045 0.000 0.987 177 D CB -1.968 38.821 40.800 -0.019 0.000 1.128 177 D HN 0.184 nan 8.370 nan 0.000 0.406 178 S N 0.787 116.434 115.700 -0.088 0.000 4.183 178 S HA 0.235 4.706 4.470 0.001 0.000 0.195 178 S C 0.810 175.336 174.600 -0.123 0.000 1.421 178 S CA -0.557 57.589 58.200 -0.091 0.000 0.920 178 S CB -0.102 63.044 63.200 -0.091 0.000 1.525 178 S HN 0.241 nan 8.310 nan 0.000 0.447 179 M N 3.003 122.552 119.600 -0.084 0.000 2.245 179 M HA 0.104 4.584 4.480 0.001 0.000 0.335 179 M C -1.873 174.418 176.300 -0.015 0.000 1.155 179 M CA -1.426 53.838 55.300 -0.060 0.000 1.055 179 M CB -0.726 31.849 32.600 -0.042 0.000 1.670 179 M HN 0.181 nan 8.290 nan 0.000 0.447 180 P HA 0.026 nan 4.420 nan 0.000 0.272 180 P C 0.455 177.849 177.300 0.157 0.000 1.248 180 P CA -0.058 63.133 63.100 0.150 0.000 0.799 180 P CB 0.499 32.392 31.700 0.322 0.000 0.997 181 N N 0.485 119.286 118.700 0.168 0.000 2.184 181 N HA 0.028 4.768 4.740 0.001 0.000 0.206 181 N C -0.728 174.908 175.510 0.211 0.000 1.151 181 N CA 0.166 53.305 53.050 0.149 0.000 0.878 181 N CB 0.070 38.611 38.487 0.089 0.000 1.014 181 N HN 0.510 nan 8.380 nan 0.000 0.512 182 N N -1.019 117.808 118.700 0.211 0.000 2.710 182 N HA 0.024 4.764 4.740 0.001 0.000 0.257 182 N C 0.234 175.531 175.510 -0.355 0.000 1.327 182 N CA -0.472 52.620 53.050 0.070 0.000 0.861 182 N CB 1.737 40.250 38.487 0.043 0.000 1.532 182 N HN -0.282 nan 8.380 nan 0.000 0.499 183 K N 0.299 120.113 120.400 -0.977 0.000 2.052 183 K HA -0.246 4.074 4.320 0.001 0.000 0.215 183 K C 1.084 177.590 176.600 -0.156 0.000 1.053 183 K CA 2.256 57.993 56.287 -0.915 0.000 0.934 183 K CB 0.005 32.156 32.500 -0.581 0.000 0.717 183 K HN 0.545 nan 8.250 nan 0.000 0.450 184 E N 1.094 121.253 120.200 -0.068 0.000 2.049 184 E HA -0.222 4.128 4.350 0.001 0.000 0.198 184 E C 1.758 178.439 176.600 0.136 0.000 1.007 184 E CA 1.690 58.121 56.400 0.052 0.000 0.809 184 E CB -0.617 29.102 29.700 0.032 0.000 0.749 184 E HN 0.485 nan 8.360 nan 0.000 0.450 185 D N 0.102 120.590 120.400 0.146 0.000 2.224 185 D HA -0.084 4.557 4.640 0.001 0.000 0.205 185 D C 1.657 178.234 176.300 0.461 0.000 0.965 185 D CA 0.382 54.543 54.000 0.268 0.000 0.852 185 D CB -0.457 40.489 40.800 0.242 0.000 0.947 185 D HN 0.129 nan 8.370 nan 0.000 0.494 186 F N 1.982 122.040 119.950 0.180 0.000 2.075 186 F HA -0.112 4.416 4.527 0.001 0.000 0.297 186 F C 1.956 177.861 175.800 0.174 0.000 1.113 186 F CA 1.432 59.550 58.000 0.196 0.000 1.218 186 F CB -0.240 38.807 39.000 0.077 0.000 0.984 186 F HN -0.119 nan 8.300 nan 0.000 0.472 187 E N -0.933 119.254 120.200 -0.022 0.000 2.118 187 E HA -0.287 4.063 4.350 0.001 0.000 0.195 187 E C 1.971 178.441 176.600 -0.217 0.000 0.992 187 E CA 1.466 57.706 56.400 -0.268 0.000 0.804 187 E CB -0.663 29.026 29.700 -0.018 0.000 0.741 187 E HN 0.670 nan 8.360 nan 0.000 0.458 188 W N 0.459 121.699 121.300 -0.100 0.000 2.354 188 W HA -0.206 4.454 4.660 0.001 0.000 0.315 188 W C 1.550 177.956 176.519 -0.189 0.000 1.206 188 W CA 1.491 58.767 57.345 -0.114 0.000 1.290 188 W CB -0.541 28.818 29.460 -0.168 0.000 1.152 188 W HN 0.074 nan 8.180 nan 0.000 0.489 189 W N -0.390 120.985 121.300 0.126 0.000 2.358 189 W HA -0.193 4.467 4.660 0.000 0.000 0.303 189 W C 2.382 178.778 176.519 -0.205 0.000 1.208 189 W CA 1.807 59.141 57.345 -0.018 0.000 1.274 189 W CB -1.056 28.521 29.460 0.195 0.000 1.138 189 W HN -0.344 nan 8.180 nan 0.000 0.515 190 V N -0.177 119.658 119.914 -0.132 0.000 2.287 190 V HA -0.352 3.769 4.120 0.001 0.000 0.248 190 V C 2.264 178.212 176.094 -0.244 0.000 1.053 190 V CA 2.005 64.110 62.300 -0.325 0.000 1.027 190 V CB -1.005 30.389 31.823 -0.716 0.000 0.646 190 V HN 0.238 nan 8.190 nan 0.000 0.447 191 H N -0.454 118.501 119.070 -0.191 0.000 2.457 191 H HA -0.075 4.481 4.556 0.001 0.000 0.294 191 H C 2.449 177.586 175.328 -0.319 0.000 1.064 191 H CA 1.179 57.111 56.048 -0.192 0.000 1.330 191 H CB -0.083 29.529 29.762 -0.251 0.000 1.395 191 H HN 0.440 nan 8.280 nan 0.000 0.541 192 Q N -0.063 119.487 119.800 -0.417 0.000 2.123 192 Q HA -0.080 4.260 4.340 0.001 0.000 0.199 192 Q C 2.027 177.799 176.000 -0.379 0.000 0.966 192 Q CA 0.997 56.461 55.803 -0.566 0.000 0.845 192 Q CB -0.312 27.846 28.738 -0.967 0.000 0.907 192 Q HN 0.593 nan 8.270 nan 0.000 0.439 193 Y N -0.744 119.468 120.300 -0.147 0.000 2.365 193 Y HA 0.094 4.645 4.550 0.001 0.000 0.293 193 Y C 1.073 176.887 175.900 -0.144 0.000 1.119 193 Y CA 0.386 58.410 58.100 -0.126 0.000 1.203 193 Y CB 0.526 38.889 38.460 -0.162 0.000 1.026 193 Y HN -0.031 nan 8.280 nan 0.000 0.549 194 M N 1.573 121.166 119.600 -0.012 0.000 2.126 194 M HA 0.221 4.701 4.480 0.001 0.000 0.217 194 M C -2.204 174.207 176.300 0.186 0.000 0.873 194 M CA -1.443 53.867 55.300 0.017 0.000 0.707 194 M CB 1.425 33.857 32.600 -0.281 0.000 1.515 194 M HN -0.154 nan 8.290 nan 0.000 0.369 195 P HA -0.075 nan 4.420 nan 0.000 0.231 195 P C -0.277 177.056 177.300 0.055 0.000 1.158 195 P CA 1.093 64.224 63.100 0.052 0.000 0.763 195 P CB 0.135 31.828 31.700 -0.011 0.000 0.805 196 N N 0.071 118.865 118.700 0.156 0.000 2.594 196 N HA 0.294 5.034 4.740 0.001 0.000 0.280 196 N C -1.521 174.128 175.510 0.232 0.000 1.156 196 N CA -0.713 52.392 53.050 0.091 0.000 0.831 196 N CB 0.540 39.080 38.487 0.088 0.000 1.379 196 N HN -0.123 nan 8.380 nan 0.000 0.536 197 F N 1.512 121.428 119.950 -0.057 0.000 2.668 197 F HA 0.707 5.235 4.527 0.001 0.000 0.309 197 F C -2.123 173.549 175.800 -0.213 0.000 1.117 197 F CA -0.920 57.090 58.000 0.017 0.000 0.951 197 F CB 1.054 40.104 39.000 0.083 0.000 1.323 197 F HN 0.077 nan 8.300 nan 0.000 0.451 198 Y N 0.560 121.031 120.300 0.286 0.000 2.477 198 Y HA 0.385 4.935 4.550 0.001 0.000 0.347 198 Y C -0.984 175.079 175.900 0.271 0.000 0.981 198 Y CA -1.047 57.150 58.100 0.163 0.000 1.033 198 Y CB 1.704 40.211 38.460 0.079 0.000 1.245 198 Y HN 0.687 nan 8.280 nan 0.000 0.455 199 D N 3.029 123.646 120.400 0.362 0.000 2.443 199 D HA 0.078 4.719 4.640 0.001 0.000 0.221 199 D C 0.608 176.987 176.300 0.131 0.000 1.097 199 D CA -0.190 53.949 54.000 0.232 0.000 0.865 199 D CB 1.399 42.307 40.800 0.179 0.000 1.034 199 D HN 0.590 nan 8.370 nan 0.000 0.511 200 L N 5.532 126.838 121.223 0.139 0.000 2.127 200 L HA -0.134 4.206 4.340 0.001 0.000 0.211 200 L C 1.732 178.532 176.870 -0.116 0.000 1.089 200 L CA 1.629 56.561 54.840 0.154 0.000 0.757 200 L CB -0.780 41.511 42.059 0.387 0.000 0.899 200 L HN 0.485 nan 8.230 nan 0.000 0.434 201 N N -0.187 118.110 118.700 -0.671 0.000 2.104 201 N HA -0.219 4.521 4.740 0.001 0.000 0.190 201 N C 1.916 177.250 175.510 -0.293 0.000 1.024 201 N CA 1.842 54.361 53.050 -0.885 0.000 0.853 201 N CB -0.278 37.454 38.487 -1.259 0.000 1.008 201 N HN 0.489 nan 8.380 nan 0.000 0.424 202 L N 1.324 122.435 121.223 -0.186 0.000 2.056 202 L HA -0.074 4.267 4.340 0.001 0.000 0.207 202 L C 2.225 178.981 176.870 -0.191 0.000 1.078 202 L CA 1.147 55.906 54.840 -0.135 0.000 0.749 202 L CB -0.941 41.109 42.059 -0.015 0.000 0.901 202 L HN -0.006 nan 8.230 nan 0.000 0.433 203 V N -0.217 119.625 119.914 -0.119 0.000 2.332 203 V HA -0.333 3.788 4.120 0.001 0.000 0.248 203 V C 2.385 178.435 176.094 -0.074 0.000 1.055 203 V CA 2.046 64.257 62.300 -0.148 0.000 1.038 203 V CB -0.959 30.696 31.823 -0.281 0.000 0.651 203 V HN 0.521 nan 8.190 nan 0.000 0.450 204 Y N 1.221 121.416 120.300 -0.174 0.000 2.220 204 Y HA -0.169 4.381 4.550 0.001 0.000 0.291 204 Y C 2.576 178.364 175.900 -0.186 0.000 1.129 204 Y CA 1.977 60.014 58.100 -0.106 0.000 1.161 204 Y CB -0.361 38.098 38.460 -0.002 0.000 0.997 204 Y HN 0.198 nan 8.280 nan 0.000 0.522 205 K N 0.728 120.871 120.400 -0.428 0.000 2.063 205 K HA -0.198 4.123 4.320 0.001 0.000 0.208 205 K C 2.077 178.362 176.600 -0.525 0.000 1.048 205 K CA 2.164 57.917 56.287 -0.889 0.000 0.928 205 K CB -0.606 31.384 32.500 -0.849 0.000 0.713 205 K HN 0.617 nan 8.250 nan 0.000 0.442 206 I N -2.045 118.317 120.570 -0.347 0.000 2.761 206 I HA -0.057 4.114 4.170 0.001 0.000 0.261 206 I C 1.710 177.745 176.117 -0.137 0.000 1.198 206 I CA 0.740 61.888 61.300 -0.255 0.000 1.482 206 I CB -0.014 37.702 38.000 -0.475 0.000 1.100 206 I HN 0.089 nan 8.210 nan 0.000 0.445 207 I N 0.787 121.302 120.570 -0.091 0.000 2.235 207 I HA -0.137 4.033 4.170 0.001 0.000 0.241 207 I C 1.404 177.538 176.117 0.029 0.000 1.085 207 I CA 0.841 62.162 61.300 0.035 0.000 1.378 207 I CB -0.159 37.916 38.000 0.124 0.000 1.076 207 I HN 0.225 nan 8.210 nan 0.000 0.415 208 Q N 1.125 120.829 119.800 -0.159 0.000 2.945 208 Q HA 0.001 4.341 4.340 0.001 0.000 0.323 208 Q C 0.351 176.363 176.000 0.020 0.000 1.188 208 Q CA 0.599 56.319 55.803 -0.139 0.000 0.929 208 Q CB -0.163 28.267 28.738 -0.512 0.000 1.531 208 Q HN 0.376 nan 8.270 nan 0.000 0.444 209 E N -1.884 118.366 120.200 0.083 0.000 2.461 209 E HA 0.048 4.398 4.350 0.001 0.000 0.185 209 E C 0.144 176.851 176.600 0.177 0.000 0.942 209 E CA 0.125 56.599 56.400 0.123 0.000 1.434 209 E CB 0.095 29.833 29.700 0.064 0.000 1.899 209 E HN 0.354 nan 8.360 nan 0.000 0.862 210 F N 1.121 121.068 119.950 -0.006 0.000 2.698 210 F HA 0.237 4.765 4.527 0.001 0.000 0.295 210 F C 1.733 177.547 175.800 0.025 0.000 1.124 210 F CA 0.637 58.645 58.000 0.012 0.000 1.426 210 F CB 0.732 39.750 39.000 0.031 0.000 1.120 210 F HN -0.158 nan 8.300 nan 0.000 0.583 211 K N -0.077 120.429 120.400 0.176 0.000 2.358 211 K HA 0.197 4.518 4.320 0.001 0.000 0.197 211 K C -0.057 176.579 176.600 0.060 0.000 1.025 211 K CA 0.260 56.611 56.287 0.107 0.000 1.104 211 K CB 0.073 32.639 32.500 0.110 0.000 0.855 211 K HN 0.225 nan 8.250 nan 0.000 0.531 227 Y N -0.179 120.240 120.300 0.198 0.000 2.641 227 Y HA 0.315 4.865 4.550 0.001 0.000 0.248 227 Y C 0.636 176.770 175.900 0.390 0.000 1.170 227 Y CA -0.210 58.071 58.100 0.302 0.000 1.201 227 Y CB 1.343 39.914 38.460 0.184 0.000 1.232 227 Y HN 0.553 nan 8.280 nan 0.000 0.537 228 S N 0.331 116.266 115.700 0.392 0.000 2.584 228 S HA 0.030 4.501 4.470 0.001 0.000 0.270 228 S C 1.159 175.834 174.600 0.124 0.000 1.346 228 S CA -0.648 57.709 58.200 0.261 0.000 1.018 228 S CB 1.184 64.466 63.200 0.136 0.000 0.899 228 S HN 0.501 nan 8.310 nan 0.000 0.542 229 L N 1.493 122.567 121.223 -0.249 0.000 2.083 229 L HA -0.121 4.220 4.340 0.001 0.000 0.209 229 L C 2.461 179.162 176.870 -0.280 0.000 1.083 229 L CA 1.925 56.399 54.840 -0.610 0.000 0.752 229 L CB -1.218 40.295 42.059 -0.910 0.000 0.899 229 L HN 0.933 nan 8.230 nan 0.000 0.433 230 T N -1.492 112.967 114.554 -0.158 0.000 2.708 230 T HA -0.224 4.127 4.350 0.001 0.000 0.266 230 T C 1.808 176.479 174.700 -0.048 0.000 1.037 230 T CA 2.061 64.105 62.100 -0.093 0.000 1.146 230 T CB -0.371 68.474 68.868 -0.039 0.000 0.865 230 T HN 0.483 nan 8.240 nan 0.000 0.435 231 T N 1.726 116.289 114.554 0.016 0.000 2.915 231 T HA 0.026 4.376 4.350 0.001 0.000 0.269 231 T C 1.925 176.648 174.700 0.037 0.000 1.071 231 T CA 0.535 62.675 62.100 0.067 0.000 1.132 231 T CB -0.373 68.583 68.868 0.146 0.000 0.878 231 T HN 0.207 nan 8.240 nan 0.000 0.479 232 L N 0.577 121.748 121.223 -0.087 0.000 2.056 232 L HA 0.134 4.475 4.340 0.001 0.000 0.207 232 L C 2.825 179.562 176.870 -0.223 0.000 1.078 232 L CA 2.032 56.637 54.840 -0.393 0.000 0.749 232 L CB -1.461 40.159 42.059 -0.731 0.000 0.901 232 L HN 0.440 nan 8.230 nan 0.000 0.433 233 A N -0.211 122.503 122.820 -0.177 0.000 1.933 233 A HA -0.225 4.095 4.320 0.001 0.000 0.218 233 A C 1.843 179.398 177.584 -0.050 0.000 1.175 233 A CA 1.755 53.714 52.037 -0.131 0.000 0.628 233 A CB -0.516 18.363 19.000 -0.202 0.000 0.814 233 A HN 0.507 nan 8.150 nan 0.000 0.444 234 D N -0.060 120.321 120.400 -0.033 0.000 2.097 234 D HA -0.136 4.505 4.640 0.001 0.000 0.195 234 D C 1.850 178.164 176.300 0.024 0.000 0.989 234 D CA 1.449 55.453 54.000 0.006 0.000 0.827 234 D CB -0.490 40.319 40.800 0.015 0.000 0.966 234 D HN 0.627 nan 8.370 nan 0.000 0.456 235 E N 0.197 120.414 120.200 0.028 0.000 2.209 235 E HA -0.121 4.229 4.350 0.001 0.000 0.196 235 E C 1.997 178.614 176.600 0.028 0.000 0.993 235 E CA 0.401 56.830 56.400 0.047 0.000 0.819 235 E CB -0.044 29.712 29.700 0.093 0.000 0.745 235 E HN 0.305 nan 8.360 nan 0.000 0.477 236 L N -0.420 120.809 121.223 0.009 0.000 2.591 236 L HA 0.118 4.458 4.340 0.001 0.000 0.228 236 L C 1.147 178.068 176.870 0.086 0.000 1.133 236 L CA 0.251 55.095 54.840 0.007 0.000 0.880 236 L CB 0.134 42.185 42.059 -0.014 0.000 1.033 236 L HN 0.212 nan 8.230 nan 0.000 0.450 237 G N 1.041 109.894 108.800 0.088 0.000 2.212 237 G HA2 -0.272 3.689 3.960 0.001 0.000 0.255 237 G HA3 -0.272 3.689 3.960 0.001 0.000 0.255 237 G C -0.132 174.867 174.900 0.165 0.000 1.062 237 G CA -0.273 44.896 45.100 0.115 0.000 0.815 237 G HN 0.197 nan 8.290 nan 0.000 0.497 238 L N 0.725 122.034 121.223 0.143 0.000 2.265 238 L HA 0.412 4.752 4.340 0.001 0.000 0.288 238 L C -1.566 175.367 176.870 0.106 0.000 1.058 238 L CA -2.121 52.807 54.840 0.148 0.000 0.809 238 L CB 1.306 43.424 42.059 0.098 0.000 1.179 238 L HN -0.061 nan 8.230 nan 0.000 0.429 239 P HA 0.026 nan 4.420 nan 0.000 0.267 239 P C -0.505 176.775 177.300 -0.034 0.000 1.200 239 P CA -0.333 62.681 63.100 -0.145 0.000 0.772 239 P CB 0.471 31.838 31.700 -0.555 0.000 0.855 240 R N 2.273 122.713 120.500 -0.100 0.000 4.860 240 R HA 0.200 4.541 4.340 0.001 0.000 0.191 240 R C -0.312 175.992 176.300 0.008 0.000 1.936 240 R CA -0.108 56.017 56.100 0.042 0.000 1.609 240 R CB -1.830 28.469 30.300 -0.002 0.000 1.392 240 R HN 0.401 nan 8.270 nan 0.000 0.844 241 F N -0.441 119.557 119.950 0.081 0.000 2.563 241 F HA -0.110 4.418 4.527 0.001 0.000 0.363 241 F C 1.982 177.693 175.800 -0.148 0.000 1.123 241 F CA 0.615 58.509 58.000 -0.177 0.000 1.307 241 F CB 0.829 39.507 39.000 -0.537 0.000 1.115 241 F HN 0.336 nan 8.300 nan 0.000 0.592 242 S N 2.309 118.053 115.700 0.074 0.000 2.447 242 S HA -0.197 4.273 4.470 0.001 0.000 0.233 242 S C 1.888 176.478 174.600 -0.017 0.000 1.006 242 S CA 0.810 59.028 58.200 0.030 0.000 0.957 242 S CB -0.499 62.710 63.200 0.014 0.000 0.773 242 S HN 0.656 nan 8.310 nan 0.000 0.507 243 I N 1.545 122.041 120.570 -0.123 0.000 2.423 243 I HA 0.010 4.180 4.170 0.001 0.000 0.254 243 I C 1.701 177.773 176.117 -0.076 0.000 1.151 243 I CA 0.733 61.926 61.300 -0.177 0.000 1.421 243 I CB -0.734 37.069 38.000 -0.328 0.000 1.079 243 I HN 0.374 nan 8.210 nan 0.000 0.431 244 F N 0.130 120.092 119.950 0.019 0.000 2.546 244 F HA -0.178 4.349 4.527 0.001 0.000 0.298 244 F C 2.361 178.152 175.800 -0.015 0.000 1.120 244 F CA 0.921 58.924 58.000 0.004 0.000 1.456 244 F CB -0.591 38.431 39.000 0.036 0.000 1.088 244 F HN 0.241 nan 8.300 nan 0.000 0.572 245 T N -3.306 111.338 114.554 0.150 0.000 3.067 245 T HA -0.022 4.329 4.350 0.001 0.000 0.261 245 T C 1.022 175.741 174.700 0.031 0.000 1.110 245 T CA 0.517 62.663 62.100 0.075 0.000 1.113 245 T CB -0.855 68.042 68.868 0.048 0.000 0.917 245 T HN 0.147 nan 8.240 nan 0.000 0.499 246 T N -0.458 114.106 114.554 0.016 0.000 2.816 246 T HA 0.295 4.646 4.350 0.001 0.000 0.282 246 T C 1.331 176.024 174.700 -0.013 0.000 0.993 246 T CA -0.184 61.904 62.100 -0.019 0.000 0.994 246 T CB 0.891 69.729 68.868 -0.051 0.000 1.025 246 T HN 0.057 nan 8.240 nan 0.000 0.529 247 T N 1.127 115.660 114.554 -0.034 0.000 2.746 247 T HA 0.018 4.369 4.350 0.001 0.000 0.267 247 T C 2.289 176.983 174.700 -0.009 0.000 1.039 247 T CA 1.497 63.581 62.100 -0.026 0.000 1.142 247 T CB -0.984 67.856 68.868 -0.048 0.000 0.866 247 T HN 0.843 nan 8.240 nan 0.000 0.444 248 G N 1.022 109.796 108.800 -0.043 0.000 2.402 248 G HA2 -0.026 3.934 3.960 0.001 0.000 0.216 248 G HA3 -0.026 3.934 3.960 0.001 0.000 0.216 248 G C 1.761 176.649 174.900 -0.020 0.000 1.162 248 G CA 0.856 45.925 45.100 -0.052 0.000 0.777 248 G HN 0.561 nan 8.290 nan 0.000 0.539 249 G N -0.122 108.675 108.800 -0.005 0.000 2.450 249 G HA2 -0.184 3.777 3.960 0.001 0.000 0.220 249 G HA3 -0.184 3.777 3.960 0.001 0.000 0.220 249 G C 1.826 176.821 174.900 0.160 0.000 1.130 249 G CA 1.026 46.189 45.100 0.104 0.000 0.760 249 G HN 0.356 nan 8.290 nan 0.000 0.557 250 Q N 0.980 120.824 119.800 0.074 0.000 2.084 250 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 250 Q C 3.083 179.096 176.000 0.023 0.000 0.978 250 Q CA 1.718 57.535 55.803 0.025 0.000 0.844 250 Q CB -0.547 28.196 28.738 0.010 0.000 0.898 250 Q HN 0.658 nan 8.270 nan 0.000 0.426 251 S N 0.726 116.460 115.700 0.057 0.000 2.383 251 S HA -0.138 4.332 4.470 0.001 0.000 0.227 251 S C 1.989 176.630 174.600 0.069 0.000 1.026 251 S CA 1.064 59.314 58.200 0.084 0.000 0.981 251 S CB -0.481 62.791 63.200 0.121 0.000 0.818 251 S HN 0.272 nan 8.310 nan 0.000 0.472 252 L N 1.060 122.323 121.223 0.067 0.000 2.017 252 L HA 0.119 4.459 4.340 0.001 0.000 0.208 252 L C 2.281 179.188 176.870 0.062 0.000 1.073 252 L CA 1.595 56.485 54.840 0.083 0.000 0.745 252 L CB -1.079 41.055 42.059 0.126 0.000 0.894 252 L HN 0.389 nan 8.230 nan 0.000 0.432 253 L N -0.833 120.368 121.223 -0.036 0.000 2.046 253 L HA -0.207 4.133 4.340 0.001 0.000 0.208 253 L C 2.519 179.292 176.870 -0.162 0.000 1.077 253 L CA 2.130 56.774 54.840 -0.326 0.000 0.747 253 L CB -0.607 41.121 42.059 -0.550 0.000 0.896 253 L HN 0.455 nan 8.230 nan 0.000 0.432 254 M N -1.693 117.862 119.600 -0.076 0.000 2.065 254 M HA -0.252 4.229 4.480 0.001 0.000 0.259 254 M C 2.173 178.543 176.300 0.118 0.000 1.069 254 M CA 2.123 57.429 55.300 0.010 0.000 1.110 254 M CB -0.259 32.379 32.600 0.064 0.000 1.328 254 M HN 0.390 nan 8.290 nan 0.000 0.405 255 L N 0.435 121.732 121.223 0.122 0.000 2.046 255 L HA -0.188 4.152 4.340 0.001 0.000 0.208 255 L C 2.025 179.020 176.870 0.209 0.000 1.077 255 L CA 1.542 56.489 54.840 0.179 0.000 0.747 255 L CB -0.793 41.342 42.059 0.127 0.000 0.896 255 L HN 0.278 nan 8.230 nan 0.000 0.432 256 L N -0.921 120.394 121.223 0.153 0.000 2.017 256 L HA -0.180 4.161 4.340 0.001 0.000 0.208 256 L C 2.630 179.627 176.870 0.212 0.000 1.073 256 L CA 1.862 56.825 54.840 0.205 0.000 0.745 256 L CB -1.275 40.881 42.059 0.161 0.000 0.894 256 L HN 0.282 nan 8.230 nan 0.000 0.432 257 S N -1.025 114.747 115.700 0.119 0.000 2.368 257 S HA -0.193 4.278 4.470 0.001 0.000 0.225 257 S C 1.855 176.500 174.600 0.075 0.000 1.030 257 S CA 1.249 59.485 58.200 0.061 0.000 0.999 257 S CB -0.521 62.663 63.200 -0.027 0.000 0.844 257 S HN 0.414 nan 8.310 nan 0.000 0.459 258 F N 1.972 121.944 119.950 0.037 0.000 2.069 258 F HA -0.214 4.313 4.527 0.001 0.000 0.298 258 F C 2.410 178.235 175.800 0.042 0.000 1.113 258 F CA 1.203 59.230 58.000 0.045 0.000 1.214 258 F CB -0.744 38.307 39.000 0.084 0.000 0.978 258 F HN 0.195 nan 8.300 nan 0.000 0.474 259 C N -0.086 119.280 119.300 0.110 0.000 2.435 259 C HA -0.148 4.312 4.460 0.001 0.000 0.279 259 C C 2.654 177.578 174.990 -0.110 0.000 1.321 259 C CA 1.253 60.264 59.018 -0.011 0.000 1.752 259 C CB -1.208 26.604 27.740 0.120 0.000 1.959 259 C HN 0.620 nan 8.230 nan 0.000 0.500 260 Q N 0.635 120.382 119.800 -0.089 0.000 2.062 260 Q HA -0.062 4.278 4.340 0.001 0.000 0.196 260 Q C 2.044 177.907 176.000 -0.229 0.000 0.967 260 Q CA 1.230 56.894 55.803 -0.233 0.000 0.832 260 Q CB -0.531 27.977 28.738 -0.382 0.000 0.899 260 Q HN 0.502 nan 8.270 nan 0.000 0.442 261 L N 0.091 121.204 121.223 -0.184 0.000 2.042 261 L HA -0.148 4.193 4.340 0.001 0.000 0.210 261 L C 2.316 179.108 176.870 -0.130 0.000 1.076 261 L CA 2.374 57.132 54.840 -0.137 0.000 0.749 261 L CB -1.173 40.820 42.059 -0.111 0.000 0.893 261 L HN 0.336 nan 8.230 nan 0.000 0.432 262 S N -1.016 114.543 115.700 -0.235 0.000 2.368 262 S HA -0.252 4.218 4.470 0.001 0.000 0.225 262 S C 2.156 176.614 174.600 -0.237 0.000 1.030 262 S CA 1.633 59.683 58.200 -0.250 0.000 0.999 262 S CB -0.291 62.622 63.200 -0.479 0.000 0.844 262 S HN 0.494 nan 8.310 nan 0.000 0.459 263 K N 1.208 121.486 120.400 -0.203 0.000 2.026 263 K HA 0.102 4.422 4.320 0.001 0.000 0.208 263 K C 1.982 178.487 176.600 -0.159 0.000 1.048 263 K CA 1.561 57.750 56.287 -0.163 0.000 0.929 263 K CB -0.666 31.745 32.500 -0.149 0.000 0.713 263 K HN 0.449 nan 8.250 nan 0.000 0.439 264 L N 0.316 121.439 121.223 -0.167 0.000 2.265 264 L HA -0.091 4.249 4.340 0.001 0.000 0.215 264 L C 1.508 178.296 176.870 -0.137 0.000 1.117 264 L CA 1.134 55.891 54.840 -0.140 0.000 0.782 264 L CB -0.185 41.795 42.059 -0.132 0.000 0.914 264 L HN 0.115 nan 8.230 nan 0.000 0.441 265 S N -1.160 114.432 115.700 -0.180 0.000 2.540 265 S HA 0.215 4.686 4.470 0.001 0.000 0.218 265 S C 0.908 175.295 174.600 -0.356 0.000 0.977 265 S CA -0.211 57.838 58.200 -0.251 0.000 0.918 265 S CB 0.231 63.260 63.200 -0.284 0.000 0.806 265 S HN 0.312 nan 8.310 nan 0.000 0.496 266 M N 2.740 122.183 119.600 -0.261 0.000 2.169 266 M HA -0.225 4.255 4.480 0.001 0.000 0.196 266 M C 0.466 176.556 176.300 -0.351 0.000 0.355 266 M CA 0.874 56.062 55.300 -0.187 0.000 0.396 266 M CB -1.593 30.916 32.600 -0.152 0.000 1.125 266 M HN 0.802 nan 8.290 nan 0.000 0.939 267 H N -1.703 116.966 119.070 -0.668 0.000 2.731 267 H HA -0.140 4.416 4.556 0.001 0.000 0.305 267 H C -1.071 173.409 175.328 -1.413 0.000 1.132 267 H CA 1.570 56.913 56.048 -1.175 0.000 1.148 267 H CB -1.122 28.279 29.762 -0.602 0.000 1.379 267 H HN 0.569 nan 8.280 nan 0.000 0.398 268 K N 0.420 120.008 120.400 -1.354 0.000 2.259 268 K HA 0.471 4.791 4.320 0.001 0.000 0.249 268 K C 0.313 176.557 176.600 -0.592 0.000 0.942 268 K CA -0.901 54.853 56.287 -0.888 0.000 0.816 268 K CB 1.170 33.352 32.500 -0.531 0.000 1.155 268 K HN -0.012 nan 8.250 nan 0.000 0.428 269 F N 1.425 121.301 119.950 -0.124 0.000 2.378 269 F HA 0.173 4.700 4.527 0.001 0.000 0.319 269 F C -0.905 174.808 175.800 -0.145 0.000 1.155 269 F CA -1.721 56.241 58.000 -0.063 0.000 1.157 269 F CB 0.265 39.154 39.000 -0.184 0.000 1.252 269 F HN 0.402 nan 8.300 nan 0.000 0.550 270 P HA -0.185 nan 4.420 nan 0.000 0.224 270 P C 0.320 177.721 177.300 0.168 0.000 1.142 270 P CA 1.323 64.487 63.100 0.108 0.000 0.778 270 P CB -0.053 31.790 31.700 0.239 0.000 0.764 271 N N -2.021 116.763 118.700 0.141 0.000 2.234 271 N HA 0.105 4.846 4.740 0.001 0.000 0.227 271 N C 1.141 176.724 175.510 0.121 0.000 1.151 271 N CA 0.423 53.603 53.050 0.217 0.000 0.865 271 N CB -0.181 38.542 38.487 0.394 0.000 1.066 271 N HN 0.135 nan 8.380 nan 0.000 0.515 272 G N -0.071 108.767 108.800 0.063 0.000 2.268 272 G HA2 -0.293 3.667 3.960 0.001 0.000 0.240 272 G HA3 -0.293 3.667 3.960 0.001 0.000 0.240 272 G C 0.257 175.170 174.900 0.022 0.000 1.010 272 G CA 0.450 45.558 45.100 0.014 0.000 0.618 272 G HN 0.460 nan 8.290 nan 0.000 0.516 273 T N 2.013 116.639 114.554 0.119 0.000 2.937 273 T HA 0.365 4.716 4.350 0.001 0.000 0.316 273 T C 0.181 175.011 174.700 0.217 0.000 1.079 273 T CA 0.728 62.950 62.100 0.203 0.000 1.131 273 T CB 1.112 70.152 68.868 0.286 0.000 1.000 273 T HN 0.383 nan 8.240 nan 0.000 0.549 274 D N 0.829 121.345 120.400 0.193 0.000 2.302 274 D HA 0.125 4.766 4.640 0.001 0.000 0.248 274 D C 0.997 177.542 176.300 0.407 0.000 1.094 274 D CA -0.383 53.688 54.000 0.119 0.000 0.897 274 D CB 0.557 41.468 40.800 0.185 0.000 1.200 274 D HN 0.551 nan 8.370 nan 0.000 0.429 275 F N 1.654 121.616 119.950 0.021 0.000 2.161 275 F HA -0.266 4.262 4.527 0.001 0.000 0.300 275 F C 2.465 178.585 175.800 0.535 0.000 1.089 275 F CA 0.667 58.713 58.000 0.076 0.000 1.282 275 F CB 0.036 38.959 39.000 -0.128 0.000 1.010 275 F HN 0.493 nan 8.300 nan 0.000 0.485 276 A N 0.295 123.503 122.820 0.646 0.000 2.042 276 A HA -0.314 4.006 4.320 0.001 0.000 0.222 276 A C 2.107 179.894 177.584 0.337 0.000 1.167 276 A CA 2.012 54.358 52.037 0.515 0.000 0.649 276 A CB -0.880 18.320 19.000 0.332 0.000 0.809 276 A HN 0.397 nan 8.150 nan 0.000 0.457 277 K N -1.852 118.776 120.400 0.380 0.000 2.218 277 K HA -0.189 4.132 4.320 0.001 0.000 0.205 277 K C 0.632 177.230 176.600 -0.002 0.000 1.046 277 K CA 1.631 58.026 56.287 0.180 0.000 0.933 277 K CB -0.234 32.410 32.500 0.239 0.000 0.728 277 K HN 0.607 nan 8.250 nan 0.000 0.454 278 Y N 0.818 121.242 120.300 0.207 0.000 2.524 278 Y HA 0.146 4.697 4.550 0.001 0.000 0.266 278 Y C 0.499 176.299 175.900 -0.166 0.000 1.180 278 Y CA -0.423 57.724 58.100 0.077 0.000 1.244 278 Y CB 0.327 38.903 38.460 0.194 0.000 1.125 278 Y HN 0.053 nan 8.280 nan 0.000 0.524 279 Q N 0.848 120.507 119.800 -0.236 0.000 2.349 279 Q HA 0.085 4.426 4.340 0.001 0.000 0.287 279 Q C 1.341 176.928 176.000 -0.690 0.000 1.044 279 Q CA 1.325 56.651 55.803 -0.794 0.000 0.918 279 Q CB 0.883 29.279 28.738 -0.571 0.000 1.242 279 Q HN 0.751 nan 8.270 nan 0.000 0.405 280 G N 2.721 110.829 108.800 -1.152 0.000 2.196 280 G HA2 -0.267 3.693 3.960 0.001 0.000 0.268 280 G HA3 -0.267 3.693 3.960 0.001 0.000 0.268 280 G C 0.059 174.676 174.900 -0.472 0.000 0.975 280 G CA 0.415 44.822 45.100 -1.154 0.000 0.648 280 G HN 0.536 nan 8.290 nan 0.000 0.538 281 V N 1.294 121.006 119.914 -0.336 0.000 2.432 281 V HA 0.438 4.559 4.120 0.001 0.000 0.271 281 V C 1.548 177.719 176.094 0.127 0.000 1.046 281 V CA 0.251 62.545 62.300 -0.010 0.000 0.945 281 V CB 1.200 33.057 31.823 0.057 0.000 0.992 281 V HN 0.301 nan 8.190 nan 0.000 0.471 282 I N 3.433 124.098 120.570 0.157 0.000 2.962 282 I HA 0.071 4.241 4.170 0.001 0.000 0.246 282 I C 0.900 176.984 176.117 -0.055 0.000 1.091 282 I CA 0.647 61.969 61.300 0.036 0.000 1.469 282 I CB 0.128 38.037 38.000 -0.153 0.000 1.324 282 I HN 0.513 nan 8.210 nan 0.000 0.461 283 Y N 1.667 122.092 120.300 0.209 0.000 2.645 283 Y HA 0.471 5.021 4.550 0.001 0.000 0.307 283 Y C 0.708 176.704 175.900 0.161 0.000 1.151 283 Y CA -0.198 58.015 58.100 0.190 0.000 1.291 283 Y CB 0.324 38.903 38.460 0.199 0.000 1.135 283 Y HN 0.270 nan 8.280 nan 0.000 0.523 284 G N 0.795 109.754 108.800 0.265 0.000 2.674 284 G HA2 -0.180 3.781 3.960 0.001 0.000 0.686 284 G HA3 -0.180 3.781 3.960 0.001 0.000 0.686 284 G C -0.910 174.073 174.900 0.138 0.000 1.195 284 G CA -1.088 44.141 45.100 0.215 0.000 0.776 284 G HN 0.180 nan 8.290 nan 0.000 0.654 285 I N 0.883 121.500 120.570 0.079 0.000 2.836 285 I HA 0.140 4.311 4.170 0.001 0.000 0.285 285 I C 0.700 176.806 176.117 -0.019 0.000 1.174 285 I CA -0.205 61.047 61.300 -0.080 0.000 1.405 285 I CB 0.492 38.322 38.000 -0.284 0.000 1.385 285 I HN 0.597 nan 8.210 nan 0.000 0.594 286 D N 4.694 125.069 120.400 -0.041 0.000 2.472 286 D HA 0.151 4.791 4.640 0.001 0.000 0.248 286 D C 0.749 177.046 176.300 -0.004 0.000 1.174 286 D CA 1.569 55.563 54.000 -0.009 0.000 0.883 286 D CB 0.688 41.474 40.800 -0.022 0.000 1.149 286 D HN 0.800 nan 8.370 nan 0.000 0.488 287 G N 3.638 112.449 108.800 0.019 0.000 2.218 287 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 287 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 287 G C 0.468 175.390 174.900 0.037 0.000 0.994 287 G CA 0.001 45.114 45.100 0.022 0.000 0.637 287 G HN 0.548 nan 8.290 nan 0.000 0.505 288 D N 0.730 121.161 120.400 0.051 0.000 2.571 288 D HA 0.247 4.888 4.640 0.001 0.000 0.239 288 D C 0.984 177.338 176.300 0.089 0.000 1.267 288 D CA 0.080 54.122 54.000 0.071 0.000 0.823 288 D CB 0.554 41.406 40.800 0.086 0.000 1.056 288 D HN 0.555 nan 8.370 nan 0.000 0.494 289 Q N 0.000 119.849 119.800 0.081 0.000 2.315 289 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 289 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 289 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 289 Q HN 0.000 nan 8.270 nan 0.000 0.481