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 3ll5_1_C DATA FIRST_RESID -3 DATA SEQUENCE DPFTXXILKI GGSVITDKSA YRTARTYAIR SIVKVLSGIE DLVCVVHGGG DATA SEQUENCE SFGHIKAXEF GLPGPKNPRS SIGYSIVHRD XENLDLXVID AXIEXGXRPI DATA SEQUENCE SVPISALRYD GRFDYTPLIR YIDAGFVPVS YGDVYIKDEH SYGIYSGDDI DATA SEQUENCE XADXAELLKP DVAVFLTDVD GIYSKDPKRN PDAVLLRDID TNXXXXXXXX DATA SEQUENCE XXXXGIGKKF ESXVKXKSSV KNGVYLINGN HPERIGDIGK ESFIGTVIR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.247 176.300 -0.089 0.000 2.045 -3 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 -3 D CB 0.000 40.825 40.800 0.041 0.000 0.688 -2 P HA 0.185 nan 4.420 nan 0.000 0.245 -2 P C 0.758 177.744 177.300 -0.524 0.000 1.212 -2 P CA 0.151 63.001 63.100 -0.417 0.000 0.774 -2 P CB -0.045 31.307 31.700 -0.580 0.000 0.999 -1 F N -0.661 119.273 119.950 -0.027 0.000 2.695 -1 F HA 0.126 4.654 4.527 0.001 0.000 0.303 -1 F C 1.774 177.560 175.800 -0.023 0.000 1.091 -1 F CA -0.266 57.720 58.000 -0.023 0.000 1.300 -1 F CB -0.375 38.614 39.000 -0.018 0.000 1.071 -1 F HN -0.169 nan 8.300 nan 0.000 0.578 4 L N 3.048 124.186 121.223 -0.142 0.000 2.472 4 L HA 0.634 4.975 4.340 0.001 0.000 0.260 4 L C -1.509 175.240 176.870 -0.202 0.000 0.963 4 L CA -0.397 54.337 54.840 -0.176 0.000 0.829 4 L CB 2.112 44.117 42.059 -0.091 0.000 1.348 4 L HN 0.830 nan 8.230 nan 0.000 0.408 5 K N 5.044 125.271 120.400 -0.287 0.000 2.323 5 K HA 0.570 4.891 4.320 0.001 0.000 0.259 5 K C -1.405 175.175 176.600 -0.033 0.000 0.947 5 K CA -0.598 55.579 56.287 -0.184 0.000 0.819 5 K CB 1.332 33.650 32.500 -0.303 0.000 1.109 5 K HN 0.631 nan 8.250 nan 0.000 0.429 6 I N 3.704 124.301 120.570 0.045 0.000 2.297 6 I HA 0.211 4.381 4.170 0.001 0.000 0.291 6 I C 0.839 177.021 176.117 0.109 0.000 1.033 6 I CA -0.703 60.637 61.300 0.066 0.000 1.253 6 I CB 1.378 39.406 38.000 0.047 0.000 1.396 6 I HN 0.697 nan 8.210 nan 0.000 0.476 7 G N 3.834 112.700 108.800 0.111 0.000 2.398 7 G HA2 0.241 4.202 3.960 0.001 0.000 0.246 7 G HA3 0.241 4.202 3.960 0.001 0.000 0.246 7 G C 1.112 176.062 174.900 0.082 0.000 1.289 7 G CA -0.194 44.982 45.100 0.126 0.000 0.869 7 G HN 0.891 nan 8.290 nan 0.000 0.543 8 G N 0.972 109.823 108.800 0.085 0.000 2.499 8 G HA2 -0.251 3.709 3.960 0.001 0.000 0.221 8 G HA3 -0.251 3.709 3.960 0.001 0.000 0.221 8 G C 2.021 176.907 174.900 -0.024 0.000 1.109 8 G CA 1.530 46.641 45.100 0.018 0.000 0.749 8 G HN 0.949 nan 8.290 nan 0.000 0.568 9 S N 0.017 115.720 115.700 0.005 0.000 2.474 9 S HA -0.037 4.434 4.470 0.001 0.000 0.235 9 S C 2.072 176.669 174.600 -0.005 0.000 0.997 9 S CA 1.386 59.583 58.200 -0.006 0.000 0.949 9 S CB -0.025 63.187 63.200 0.021 0.000 0.766 9 S HN 0.804 nan 8.310 nan 0.000 0.517 10 V N -0.645 119.270 119.914 0.002 0.000 3.570 10 V HA 0.445 4.565 4.120 0.001 0.000 0.257 10 V C 1.458 177.540 176.094 -0.020 0.000 1.272 10 V CA 0.110 62.408 62.300 -0.005 0.000 1.079 10 V CB -0.493 31.334 31.823 0.006 0.000 0.829 10 V HN 0.632 nan 8.190 nan 0.000 0.454 11 I N 0.667 121.216 120.570 -0.036 0.000 4.082 11 I HA 0.452 4.622 4.170 0.001 0.000 0.337 11 I C 0.620 176.690 176.117 -0.079 0.000 1.352 11 I CA 0.544 61.807 61.300 -0.061 0.000 1.097 11 I CB 0.288 38.232 38.000 -0.094 0.000 1.048 11 I HN 0.353 nan 8.210 nan 0.000 0.393 12 T N -2.818 111.687 114.554 -0.082 0.000 2.907 12 T HA 0.595 4.945 4.350 0.001 0.000 0.290 12 T C -0.984 173.665 174.700 -0.085 0.000 1.066 12 T CA -0.542 61.487 62.100 -0.117 0.000 1.012 12 T CB 3.002 71.751 68.868 -0.198 0.000 1.184 12 T HN 0.004 nan 8.240 nan 0.000 0.522 13 D N -0.790 119.562 120.400 -0.081 0.000 2.493 13 D HA 0.458 5.099 4.640 0.001 0.000 0.239 13 D C 0.466 176.804 176.300 0.064 0.000 1.049 13 D CA -0.841 53.159 54.000 -0.001 0.000 1.008 13 D CB 2.299 43.127 40.800 0.046 0.000 1.398 13 D HN 0.634 nan 8.370 nan 0.000 0.513 14 K N -0.382 120.112 120.400 0.156 0.000 2.459 14 K HA 0.084 4.405 4.320 0.001 0.000 0.193 14 K C 0.770 177.557 176.600 0.312 0.000 1.030 14 K CA -0.002 56.480 56.287 0.324 0.000 1.026 14 K CB 0.248 32.854 32.500 0.176 0.000 0.809 14 K HN 0.151 nan 8.250 nan 0.000 0.504 15 S N 0.579 116.420 115.700 0.234 0.000 2.558 15 S HA 0.019 4.490 4.470 0.001 0.000 0.291 15 S C 1.067 175.759 174.600 0.153 0.000 1.306 15 S CA -0.061 58.257 58.200 0.197 0.000 1.056 15 S CB 0.935 64.256 63.200 0.203 0.000 0.836 15 S HN 0.349 nan 8.310 nan 0.000 0.504 16 A N 4.010 126.794 122.820 -0.060 0.000 2.218 16 A HA 0.233 4.553 4.320 0.001 0.000 0.209 16 A C 0.994 178.292 177.584 -0.476 0.000 1.168 16 A CA 0.301 52.126 52.037 -0.353 0.000 0.804 16 A CB -0.358 18.291 19.000 -0.585 0.000 0.834 16 A HN 0.922 nan 8.150 nan 0.000 0.482 17 Y N -0.077 120.256 120.300 0.055 0.000 2.507 17 Y HA 0.244 4.794 4.550 0.001 0.000 0.263 17 Y C 0.973 176.900 175.900 0.045 0.000 1.093 17 Y CA 0.459 58.582 58.100 0.039 0.000 1.285 17 Y CB 0.372 38.846 38.460 0.022 0.000 1.115 17 Y HN 0.462 nan 8.280 nan 0.000 0.533 18 R N -2.153 118.441 120.500 0.158 0.000 2.781 18 R HA 0.522 4.863 4.340 0.001 0.000 0.269 18 R C 0.215 176.562 176.300 0.079 0.000 1.025 18 R CA -0.117 56.044 56.100 0.102 0.000 0.914 18 R CB 0.438 30.791 30.300 0.089 0.000 1.236 18 R HN -0.111 nan 8.270 nan 0.000 0.465 19 T N -2.686 111.884 114.554 0.027 0.000 2.980 19 T HA 0.457 4.807 4.350 0.001 0.000 0.239 19 T C 0.869 175.525 174.700 -0.073 0.000 1.011 19 T CA 0.426 62.507 62.100 -0.033 0.000 1.171 19 T CB -0.109 68.728 68.868 -0.051 0.000 0.873 19 T HN 0.706 nan 8.240 nan 0.000 0.431 20 A N 1.388 124.174 122.820 -0.056 0.000 2.320 20 A HA 0.692 5.013 4.320 0.001 0.000 0.334 20 A C -0.138 177.427 177.584 -0.033 0.000 1.147 20 A CA -1.011 50.984 52.037 -0.070 0.000 0.820 20 A CB 0.824 19.770 19.000 -0.091 0.000 1.218 20 A HN 0.352 nan 8.150 nan 0.000 0.482 21 R N 2.347 122.827 120.500 -0.033 0.000 2.893 21 R HA 0.145 4.485 4.340 0.001 0.000 0.243 21 R C 0.275 176.578 176.300 0.004 0.000 1.481 21 R CA 0.018 56.121 56.100 0.004 0.000 1.250 21 R CB -0.325 29.983 30.300 0.013 0.000 1.213 21 R HN 0.828 nan 8.270 nan 0.000 0.609 22 T N 0.940 115.501 114.554 0.012 0.000 2.720 22 T HA -0.245 4.105 4.350 0.001 0.000 0.268 22 T C 1.490 176.205 174.700 0.025 0.000 1.037 22 T CA 1.482 63.584 62.100 0.002 0.000 1.144 22 T CB -0.259 68.617 68.868 0.013 0.000 0.864 22 T HN 0.611 nan 8.240 nan 0.000 0.444 23 Y N 1.957 122.236 120.300 -0.035 0.000 2.181 23 Y HA -0.009 4.542 4.550 0.001 0.000 0.288 23 Y C 2.487 178.364 175.900 -0.038 0.000 1.146 23 Y CA 0.961 59.042 58.100 -0.031 0.000 1.164 23 Y CB -0.588 37.857 38.460 -0.025 0.000 0.982 23 Y HN 0.172 nan 8.280 nan 0.000 0.515 24 A N 0.851 123.678 122.820 0.011 0.000 1.902 24 A HA -0.174 4.146 4.320 0.001 0.000 0.217 24 A C 2.271 179.754 177.584 -0.169 0.000 1.181 24 A CA 1.987 53.969 52.037 -0.091 0.000 0.623 24 A CB -1.162 17.852 19.000 0.024 0.000 0.818 24 A HN 0.608 nan 8.150 nan 0.000 0.443 25 I N -0.918 119.575 120.570 -0.129 0.000 2.127 25 I HA -0.306 3.864 4.170 0.001 0.000 0.241 25 I C 2.848 178.868 176.117 -0.162 0.000 1.075 25 I CA 1.423 62.641 61.300 -0.136 0.000 1.334 25 I CB -0.365 37.560 38.000 -0.124 0.000 1.040 25 I HN 0.278 nan 8.210 nan 0.000 0.405 26 R N 0.779 121.164 120.500 -0.192 0.000 2.070 26 R HA -0.139 4.202 4.340 0.001 0.000 0.233 26 R C 2.570 178.720 176.300 -0.249 0.000 1.137 26 R CA 2.009 57.991 56.100 -0.197 0.000 0.945 26 R CB -0.872 29.323 30.300 -0.176 0.000 0.845 26 R HN 0.501 nan 8.270 nan 0.000 0.430 27 S N 0.726 116.175 115.700 -0.418 0.000 2.399 27 S HA -0.092 4.379 4.470 0.001 0.000 0.231 27 S C 2.188 176.671 174.600 -0.196 0.000 1.022 27 S CA 0.904 58.894 58.200 -0.350 0.000 0.983 27 S CB -0.506 62.399 63.200 -0.492 0.000 0.803 27 S HN 0.193 nan 8.310 nan 0.000 0.480 28 I N 1.375 121.841 120.570 -0.174 0.000 2.142 28 I HA -0.139 4.031 4.170 0.001 0.000 0.240 28 I C 2.523 178.589 176.117 -0.086 0.000 1.078 28 I CA 1.104 62.344 61.300 -0.101 0.000 1.343 28 I CB -0.558 37.392 38.000 -0.082 0.000 1.046 28 I HN 0.183 nan 8.210 nan 0.000 0.405 29 V N 1.001 120.858 119.914 -0.095 0.000 2.332 29 V HA -0.358 3.762 4.120 0.001 0.000 0.248 29 V C 2.533 178.586 176.094 -0.067 0.000 1.055 29 V CA 2.135 64.390 62.300 -0.074 0.000 1.038 29 V CB -0.740 31.037 31.823 -0.076 0.000 0.651 29 V HN 0.423 nan 8.190 nan 0.000 0.450 30 K N -0.165 120.186 120.400 -0.081 0.000 2.059 30 K HA -0.236 4.085 4.320 0.001 0.000 0.212 30 K C 2.008 178.575 176.600 -0.054 0.000 1.050 30 K CA 2.226 58.473 56.287 -0.067 0.000 0.927 30 K CB -0.329 32.124 32.500 -0.078 0.000 0.714 30 K HN 0.333 nan 8.250 nan 0.000 0.447 31 V N 1.586 121.467 119.914 -0.055 0.000 2.358 31 V HA -0.244 3.877 4.120 0.001 0.000 0.246 31 V C 2.264 178.332 176.094 -0.043 0.000 1.047 31 V CA 1.692 63.967 62.300 -0.042 0.000 1.035 31 V CB -0.389 31.415 31.823 -0.032 0.000 0.658 31 V HN 0.341 nan 8.190 nan 0.000 0.452 32 L N 1.000 122.196 121.223 -0.044 0.000 2.127 32 L HA -0.162 4.179 4.340 0.001 0.000 0.211 32 L C 2.611 179.457 176.870 -0.039 0.000 1.089 32 L CA 1.858 56.674 54.840 -0.040 0.000 0.757 32 L CB -0.942 41.095 42.059 -0.036 0.000 0.899 32 L HN 0.569 nan 8.230 nan 0.000 0.434 33 S N -0.322 115.355 115.700 -0.039 0.000 2.507 33 S HA -0.062 4.409 4.470 0.001 0.000 0.235 33 S C 1.713 176.291 174.600 -0.037 0.000 0.988 33 S CA 0.784 58.963 58.200 -0.035 0.000 0.944 33 S CB -0.371 62.808 63.200 -0.035 0.000 0.762 33 S HN 0.446 nan 8.310 nan 0.000 0.526 34 G N 0.412 109.186 108.800 -0.043 0.000 3.126 34 G HA2 0.397 4.358 3.960 0.001 0.000 0.224 34 G HA3 0.397 4.358 3.960 0.001 0.000 0.224 34 G C 0.245 175.107 174.900 -0.065 0.000 1.142 34 G CA -0.485 44.586 45.100 -0.050 0.000 0.759 34 G HN 0.520 nan 8.290 nan 0.000 0.550 35 I N 1.122 121.656 120.570 -0.060 0.000 2.371 35 I HA 0.152 4.323 4.170 0.001 0.000 0.290 35 I C 1.141 177.221 176.117 -0.062 0.000 1.028 35 I CA -0.548 60.708 61.300 -0.074 0.000 1.345 35 I CB 1.657 39.618 38.000 -0.064 0.000 1.407 35 I HN 0.014 nan 8.210 nan 0.000 0.501 36 E N 3.188 123.335 120.200 -0.089 0.000 2.072 36 E HA -0.171 4.179 4.350 0.001 0.000 0.191 36 E C 0.240 176.856 176.600 0.026 0.000 0.985 36 E CA 1.375 57.752 56.400 -0.038 0.000 0.801 36 E CB 0.108 29.741 29.700 -0.112 0.000 0.750 36 E HN 0.558 nan 8.360 nan 0.000 0.452 37 D N 0.123 120.534 120.400 0.018 0.000 2.957 37 D HA 0.087 4.728 4.640 0.001 0.000 0.352 37 D C -1.077 175.230 176.300 0.011 0.000 1.352 37 D CA -0.374 53.650 54.000 0.040 0.000 0.831 37 D CB -0.101 40.747 40.800 0.081 0.000 1.147 37 D HN -0.111 nan 8.370 nan 0.000 0.467 38 L N 1.595 122.815 121.223 -0.005 0.000 2.456 38 L HA 0.171 4.512 4.340 0.001 0.000 0.277 38 L C 0.986 177.858 176.870 0.003 0.000 1.124 38 L CA 0.323 55.157 54.840 -0.011 0.000 0.880 38 L CB 0.775 42.821 42.059 -0.020 0.000 1.192 38 L HN 0.138 nan 8.230 nan 0.000 0.463 39 V N 2.029 121.946 119.914 0.005 0.000 3.565 39 V HA 0.316 4.436 4.120 0.001 0.000 0.260 39 V C 0.553 176.660 176.094 0.021 0.000 1.231 39 V CA 0.253 62.565 62.300 0.020 0.000 1.100 39 V CB -0.130 31.706 31.823 0.023 0.000 0.807 39 V HN 0.802 nan 8.190 nan 0.000 0.454 40 C N 0.250 119.550 119.300 0.001 0.000 2.811 40 C HA 0.754 5.214 4.460 0.001 0.000 0.352 40 C C -0.802 174.178 174.990 -0.017 0.000 1.098 40 C CA -0.302 58.714 59.018 -0.002 0.000 1.295 40 C CB 1.057 28.784 27.740 -0.022 0.000 1.758 40 C HN 0.288 nan 8.230 nan 0.000 0.488 41 V N 6.085 126.001 119.914 0.002 0.000 2.459 41 V HA 0.719 4.839 4.120 0.001 0.000 0.295 41 V C -0.217 175.892 176.094 0.024 0.000 1.029 41 V CA -0.343 61.960 62.300 0.006 0.000 0.874 41 V CB 1.797 33.640 31.823 0.033 0.000 0.985 41 V HN 0.758 nan 8.190 nan 0.000 0.438 42 V N 4.381 124.299 119.914 0.005 0.000 2.769 42 V HA 0.646 4.767 4.120 0.001 0.000 0.312 42 V C -0.701 175.442 176.094 0.082 0.000 1.061 42 V CA -0.696 61.609 62.300 0.008 0.000 0.931 42 V CB 2.130 33.923 31.823 -0.049 0.000 1.010 42 V HN 1.169 nan 8.190 nan 0.000 0.433 43 H N 0.783 119.902 119.070 0.081 0.000 2.894 43 H HA 0.896 5.452 4.556 0.001 0.000 0.368 43 H C -0.063 175.327 175.328 0.104 0.000 1.181 43 H CA -0.324 55.764 56.048 0.066 0.000 1.146 43 H CB 1.779 31.559 29.762 0.030 0.000 1.839 43 H HN 0.798 nan 8.280 nan 0.000 0.557 44 G N -1.261 107.677 108.800 0.229 0.000 2.613 44 G HA2 0.448 4.408 3.960 0.001 0.000 0.303 44 G HA3 0.448 4.408 3.960 0.001 0.000 0.303 44 G C 0.308 175.335 174.900 0.212 0.000 1.312 44 G CA -0.817 44.395 45.100 0.187 0.000 1.036 44 G HN 0.957 nan 8.290 nan 0.000 0.513 45 G N -2.011 106.899 108.800 0.183 0.000 3.104 45 G HA2 0.545 4.505 3.960 0.001 0.000 0.237 45 G HA3 0.545 4.505 3.960 0.001 0.000 0.237 45 G C 0.840 175.700 174.900 -0.067 0.000 1.035 45 G CA 0.840 45.995 45.100 0.092 0.000 0.844 45 G HN 1.970 nan 8.290 nan 0.000 0.531 46 G N 0.195 108.897 108.800 -0.164 0.000 2.829 46 G HA2 0.115 4.076 3.960 0.001 0.000 0.628 46 G HA3 0.115 4.076 3.960 0.001 0.000 0.628 46 G C 0.256 174.704 174.900 -0.752 0.000 1.412 46 G CA 0.049 44.908 45.100 -0.401 0.000 0.864 46 G HN 1.456 nan 8.290 nan 0.000 0.544 47 S N -0.396 115.003 115.700 -0.502 0.000 3.489 47 S HA 0.605 5.076 4.470 0.001 0.000 0.227 47 S C 0.362 174.940 174.600 -0.037 0.000 1.360 47 S CA 0.447 58.469 58.200 -0.297 0.000 0.934 47 S CB -0.396 62.729 63.200 -0.126 0.000 1.410 47 S HN 2.019 nan 8.310 nan 0.000 0.483 48 F N -0.987 118.900 119.950 -0.104 0.000 3.031 48 F HA 0.522 5.050 4.527 0.001 0.000 0.365 48 F C 1.302 177.101 175.800 -0.002 0.000 1.128 48 F CA -0.429 57.546 58.000 -0.042 0.000 1.068 48 F CB -0.368 38.609 39.000 -0.039 0.000 1.280 48 F HN 0.371 nan 8.300 nan 0.000 0.529 49 G N 1.306 110.031 108.800 -0.124 0.000 2.440 49 G HA2 -0.212 3.748 3.960 0.001 0.000 0.218 49 G HA3 -0.212 3.748 3.960 0.001 0.000 0.218 49 G C 1.353 176.386 174.900 0.220 0.000 1.154 49 G CA 1.560 46.678 45.100 0.030 0.000 0.767 49 G HN 0.609 nan 8.290 nan 0.000 0.552 50 H N 0.095 119.199 119.070 0.057 0.000 2.293 50 H HA -0.002 4.555 4.556 0.001 0.000 0.300 50 H C 2.714 178.092 175.328 0.082 0.000 1.082 50 H CA 0.920 57.010 56.048 0.071 0.000 1.308 50 H CB 0.022 29.821 29.762 0.062 0.000 1.375 50 H HN 0.314 nan 8.280 nan 0.000 0.495 51 I N 0.972 121.682 120.570 0.234 0.000 2.226 51 I HA -0.261 3.910 4.170 0.001 0.000 0.245 51 I C 2.613 178.785 176.117 0.091 0.000 1.100 51 I CA 1.285 62.670 61.300 0.143 0.000 1.374 51 I CB -0.178 37.895 38.000 0.122 0.000 1.057 51 I HN 0.154 nan 8.210 nan 0.000 0.413 52 K N 1.567 122.047 120.400 0.134 0.000 2.057 52 K HA -0.097 4.224 4.320 0.001 0.000 0.207 52 K C 1.297 177.921 176.600 0.039 0.000 1.049 52 K CA 1.015 57.324 56.287 0.036 0.000 0.931 52 K CB -0.084 32.517 32.500 0.168 0.000 0.714 52 K HN 0.302 nan 8.250 nan 0.000 0.440 56 F N 2.430 122.420 119.950 0.066 0.000 2.811 56 F HA 0.412 4.940 4.527 0.001 0.000 0.301 56 F C 1.682 177.534 175.800 0.087 0.000 1.151 56 F CA 1.069 59.114 58.000 0.074 0.000 1.412 56 F CB 0.863 39.911 39.000 0.079 0.000 1.113 56 F HN 0.324 nan 8.300 nan 0.000 0.579 57 G N 1.202 110.134 108.800 0.219 0.000 2.212 57 G HA2 -0.276 3.685 3.960 0.001 0.000 0.255 57 G HA3 -0.276 3.685 3.960 0.001 0.000 0.255 57 G C -0.252 174.762 174.900 0.189 0.000 1.062 57 G CA -0.199 45.003 45.100 0.170 0.000 0.815 57 G HN 0.301 nan 8.290 nan 0.000 0.497 58 L N 1.161 122.502 121.223 0.196 0.000 2.333 58 L HA 0.548 4.889 4.340 0.001 0.000 0.280 58 L C -1.527 175.413 176.870 0.118 0.000 1.004 58 L CA -2.237 52.706 54.840 0.173 0.000 0.820 58 L CB 2.186 44.352 42.059 0.178 0.000 1.247 58 L HN 0.026 nan 8.230 nan 0.000 0.416 59 P HA 0.576 nan 4.420 nan 0.000 0.276 59 P C -0.310 177.047 177.300 0.095 0.000 1.252 59 P CA -0.058 63.100 63.100 0.096 0.000 0.802 59 P CB 2.042 33.781 31.700 0.066 0.000 1.035 60 G N 0.004 108.859 108.800 0.092 0.000 2.324 60 G HA2 0.278 4.239 3.960 0.001 0.000 0.293 60 G HA3 0.278 4.239 3.960 0.001 0.000 0.293 60 G C -3.414 171.496 174.900 0.017 0.000 1.297 60 G CA -0.860 44.276 45.100 0.060 0.000 0.853 60 G HN 0.287 nan 8.290 nan 0.000 0.535 61 P HA 0.195 nan 4.420 nan 0.000 0.268 61 P C -0.337 176.884 177.300 -0.132 0.000 1.208 61 P CA -0.022 63.037 63.100 -0.069 0.000 0.777 61 P CB 0.499 32.179 31.700 -0.034 0.000 0.875 62 K N 2.858 123.086 120.400 -0.286 0.000 2.383 62 K HA 0.127 4.447 4.320 0.001 0.000 0.286 62 K C -0.077 176.477 176.600 -0.077 0.000 1.051 62 K CA 0.013 56.080 56.287 -0.367 0.000 0.974 62 K CB -0.254 31.944 32.500 -0.504 0.000 0.968 62 K HN 0.551 nan 8.250 nan 0.000 0.475 63 N N 3.053 121.777 118.700 0.040 0.000 2.972 63 N HA 0.367 5.107 4.740 0.001 0.000 0.262 63 N C -2.702 172.869 175.510 0.102 0.000 1.478 63 N CA -1.463 51.622 53.050 0.059 0.000 0.841 63 N CB 1.074 39.592 38.487 0.051 0.000 1.512 63 N HN 0.057 nan 8.380 nan 0.000 0.548 64 P HA -0.146 nan 4.420 nan 0.000 0.215 64 P C 1.160 178.515 177.300 0.091 0.000 1.153 64 P CA 1.380 64.525 63.100 0.076 0.000 0.853 64 P CB 0.210 31.944 31.700 0.057 0.000 0.788 65 R N 0.395 120.962 120.500 0.112 0.000 2.073 65 R HA -0.115 4.225 4.340 0.001 0.000 0.234 65 R C 2.229 178.628 176.300 0.165 0.000 1.134 65 R CA 2.333 58.525 56.100 0.154 0.000 0.952 65 R CB -0.831 29.580 30.300 0.186 0.000 0.850 65 R HN 0.232 nan 8.270 nan 0.000 0.433 66 S N -0.254 115.567 115.700 0.201 0.000 2.399 66 S HA -0.075 4.395 4.470 0.001 0.000 0.231 66 S C 2.035 176.757 174.600 0.202 0.000 1.022 66 S CA 1.519 59.873 58.200 0.256 0.000 0.983 66 S CB -0.137 63.281 63.200 0.363 0.000 0.803 66 S HN 0.310 nan 8.310 nan 0.000 0.480 67 S N 1.830 117.665 115.700 0.224 0.000 2.371 67 S HA 0.100 4.570 4.470 0.001 0.000 0.224 67 S C 1.805 176.364 174.600 -0.068 0.000 1.029 67 S CA 1.019 59.274 58.200 0.092 0.000 0.978 67 S CB -0.397 62.896 63.200 0.154 0.000 0.833 67 S HN 0.398 nan 8.310 nan 0.000 0.466 68 I N 2.075 122.604 120.570 -0.069 0.000 2.208 68 I HA -0.119 4.052 4.170 0.001 0.000 0.245 68 I C 2.635 178.536 176.117 -0.360 0.000 1.097 68 I CA 1.404 62.617 61.300 -0.145 0.000 1.363 68 I CB -2.057 35.883 38.000 -0.100 0.000 1.051 68 I HN 0.344 nan 8.210 nan 0.000 0.413 69 G N -0.739 107.699 108.800 -0.605 0.000 2.408 69 G HA2 -0.317 3.644 3.960 0.001 0.000 0.217 69 G HA3 -0.317 3.644 3.960 0.001 0.000 0.217 69 G C 1.772 176.346 174.900 -0.544 0.000 1.150 69 G CA 0.500 44.776 45.100 -1.373 0.000 0.776 69 G HN 0.336 nan 8.290 nan 0.000 0.542 70 Y N 2.159 122.209 120.300 -0.417 0.000 2.097 70 Y HA -0.186 4.364 4.550 0.001 0.000 0.282 70 Y C 3.131 178.905 175.900 -0.209 0.000 1.152 70 Y CA 1.970 59.862 58.100 -0.347 0.000 1.136 70 Y CB -0.344 37.752 38.460 -0.607 0.000 0.975 70 Y HN 0.227 nan 8.280 nan 0.000 0.498 71 S N 0.222 115.967 115.700 0.077 0.000 2.382 71 S HA -0.179 4.291 4.470 0.001 0.000 0.228 71 S C 2.062 176.673 174.600 0.017 0.000 1.027 71 S CA 1.663 59.911 58.200 0.080 0.000 0.991 71 S CB -0.456 62.756 63.200 0.019 0.000 0.823 71 S HN 0.467 nan 8.310 nan 0.000 0.469 72 I N 0.669 121.184 120.570 -0.091 0.000 2.233 72 I HA -0.106 4.065 4.170 0.001 0.000 0.243 72 I C 2.177 178.294 176.117 -0.000 0.000 1.093 72 I CA 0.759 62.028 61.300 -0.051 0.000 1.380 72 I CB -0.404 37.539 38.000 -0.095 0.000 1.067 72 I HN 0.129 nan 8.210 nan 0.000 0.413 73 V N 0.605 120.505 119.914 -0.022 0.000 2.287 73 V HA -0.348 3.773 4.120 0.001 0.000 0.248 73 V C 2.543 178.634 176.094 -0.004 0.000 1.053 73 V CA 2.421 64.741 62.300 0.033 0.000 1.027 73 V CB -0.880 30.960 31.823 0.029 0.000 0.646 73 V HN 0.494 nan 8.190 nan 0.000 0.447 74 H N 0.356 119.373 119.070 -0.089 0.000 2.353 74 H HA -0.129 4.427 4.556 0.001 0.000 0.300 74 H C 2.448 177.786 175.328 0.016 0.000 1.090 74 H CA 2.017 58.042 56.048 -0.039 0.000 1.327 74 H CB -0.177 29.550 29.762 -0.058 0.000 1.383 74 H HN 0.094 nan 8.280 nan 0.000 0.508 75 R N 1.145 121.571 120.500 -0.124 0.000 2.091 75 R HA -0.090 4.251 4.340 0.001 0.000 0.238 75 R C -0.110 176.101 176.300 -0.149 0.000 1.136 75 R CA 1.245 57.270 56.100 -0.125 0.000 0.959 75 R CB -0.683 29.610 30.300 -0.012 0.000 0.856 75 R HN 0.421 nan 8.270 nan 0.000 0.437 79 N N 1.369 119.950 118.700 -0.198 0.000 2.120 79 N HA -0.135 4.606 4.740 0.001 0.000 0.188 79 N C 1.977 177.392 175.510 -0.157 0.000 1.024 79 N CA 1.084 54.050 53.050 -0.139 0.000 0.852 79 N CB 0.058 38.484 38.487 -0.101 0.000 1.003 79 N HN 0.075 nan 8.380 nan 0.000 0.424 80 L N 1.680 122.789 121.223 -0.191 0.000 2.042 80 L HA -0.169 4.171 4.340 0.001 0.000 0.210 80 L C 1.826 178.531 176.870 -0.276 0.000 1.076 80 L CA 1.914 56.628 54.840 -0.210 0.000 0.749 80 L CB -0.868 41.079 42.059 -0.186 0.000 0.893 80 L HN 0.098 nan 8.230 nan 0.000 0.432 81 D N -1.218 119.016 120.400 -0.277 0.000 2.183 81 D HA -0.082 4.558 4.640 0.001 0.000 0.203 81 D C 1.300 177.523 176.300 -0.128 0.000 0.969 81 D CA 0.411 54.297 54.000 -0.189 0.000 0.842 81 D CB 0.023 40.678 40.800 -0.242 0.000 0.957 81 D HN 0.327 nan 8.370 nan 0.000 0.484 85 I N 1.605 122.146 120.570 -0.048 0.000 2.208 85 I HA -0.214 3.956 4.170 0.001 0.000 0.245 85 I C 2.241 178.344 176.117 -0.024 0.000 1.097 85 I CA 2.164 63.454 61.300 -0.017 0.000 1.363 85 I CB -1.073 36.926 38.000 -0.002 0.000 1.051 85 I HN 0.429 nan 8.210 nan 0.000 0.413 86 D N 1.199 121.579 120.400 -0.035 0.000 2.116 86 D HA -0.091 4.549 4.640 0.001 0.000 0.193 86 D C 1.406 177.686 176.300 -0.033 0.000 0.998 86 D CA 1.276 55.257 54.000 -0.031 0.000 0.836 86 D CB -0.251 40.527 40.800 -0.036 0.000 0.951 86 D HN 0.334 nan 8.370 nan 0.000 0.449 95 P HA 0.339 nan 4.420 nan 0.000 0.277 95 P C -0.696 176.627 177.300 0.039 0.000 1.240 95 P CA -0.476 62.666 63.100 0.071 0.000 0.798 95 P CB 1.539 33.259 31.700 0.034 0.000 0.979 96 I N 1.243 121.771 120.570 -0.069 0.000 2.548 96 I HA 0.202 4.373 4.170 0.001 0.000 0.287 96 I C -0.362 175.658 176.117 -0.162 0.000 1.103 96 I CA -0.439 60.707 61.300 -0.257 0.000 1.049 96 I CB 1.733 39.280 38.000 -0.754 0.000 1.232 96 I HN 0.381 nan 8.210 nan 0.000 0.429 97 S N 6.658 122.319 115.700 -0.065 0.000 2.548 97 S HA 0.694 5.164 4.470 0.001 0.000 0.277 97 S C -0.569 174.035 174.600 0.007 0.000 1.315 97 S CA -0.398 57.826 58.200 0.039 0.000 1.050 97 S CB 1.169 64.456 63.200 0.145 0.000 0.918 97 S HN 0.498 nan 8.310 nan 0.000 0.497 98 V N 5.112 125.032 119.914 0.009 0.000 2.439 98 V HA 0.403 4.524 4.120 0.001 0.000 0.277 98 V C -2.528 173.503 176.094 -0.106 0.000 1.008 98 V CA -1.538 60.761 62.300 -0.001 0.000 0.846 98 V CB 1.019 32.878 31.823 0.059 0.000 1.031 98 V HN 0.793 nan 8.190 nan 0.000 0.441 99 P HA 0.355 nan 4.420 nan 0.000 0.279 99 P C 1.105 178.224 177.300 -0.301 0.000 1.239 99 P CA -0.379 62.526 63.100 -0.325 0.000 0.789 99 P CB 1.223 32.877 31.700 -0.077 0.000 0.933 100 I N 1.517 121.832 120.570 -0.425 0.000 2.335 100 I HA -0.213 3.958 4.170 0.001 0.000 0.251 100 I C 2.053 177.965 176.117 -0.341 0.000 1.129 100 I CA 1.971 62.954 61.300 -0.529 0.000 1.402 100 I CB -1.741 35.872 38.000 -0.645 0.000 1.069 100 I HN 0.372 nan 8.210 nan 0.000 0.424 101 S N 1.039 116.611 115.700 -0.214 0.000 2.469 101 S HA -0.004 4.466 4.470 0.001 0.000 0.238 101 S C 1.851 176.402 174.600 -0.081 0.000 0.998 101 S CA 0.790 58.920 58.200 -0.117 0.000 0.957 101 S CB -0.316 62.702 63.200 -0.303 0.000 0.764 101 S HN 0.413 nan 8.310 nan 0.000 0.514 102 A N 0.422 123.184 122.820 -0.097 0.000 2.308 102 A HA 0.556 4.877 4.320 0.001 0.000 0.217 102 A C 0.632 178.201 177.584 -0.026 0.000 1.216 102 A CA -0.402 51.607 52.037 -0.046 0.000 0.864 102 A CB -0.098 18.882 19.000 -0.032 0.000 0.902 102 A HN 0.496 nan 8.150 nan 0.000 0.499 103 L N 0.103 121.303 121.223 -0.038 0.000 2.379 103 L HA 0.368 4.709 4.340 0.001 0.000 0.269 103 L C 0.820 177.743 176.870 0.089 0.000 1.084 103 L CA -0.787 54.045 54.840 -0.014 0.000 0.802 103 L CB 0.931 42.917 42.059 -0.122 0.000 1.175 103 L HN 0.294 nan 8.230 nan 0.000 0.448 104 R N 1.490 122.021 120.500 0.053 0.000 2.489 104 R HA 0.084 4.424 4.340 0.001 0.000 0.287 104 R C -1.493 174.855 176.300 0.081 0.000 1.053 104 R CA 0.057 56.189 56.100 0.053 0.000 1.036 104 R CB 0.306 30.603 30.300 -0.006 0.000 0.966 104 R HN 0.473 nan 8.270 nan 0.000 0.432 105 Y N 4.140 124.385 120.300 -0.092 0.000 2.361 105 Y HA 0.225 4.775 4.550 0.001 0.000 0.337 105 Y C -0.936 174.846 175.900 -0.198 0.000 0.965 105 Y CA -0.950 56.994 58.100 -0.260 0.000 1.091 105 Y CB 1.543 39.788 38.460 -0.358 0.000 1.182 105 Y HN 0.763 nan 8.280 nan 0.000 0.450 106 D N 2.453 122.363 120.400 -0.818 0.000 2.673 106 D HA 0.353 4.993 4.640 0.001 0.000 0.278 106 D C 1.123 176.976 176.300 -0.745 0.000 1.393 106 D CA 0.310 53.963 54.000 -0.578 0.000 0.805 106 D CB 0.541 41.158 40.800 -0.305 0.000 1.110 106 D HN 0.889 nan 8.370 nan 0.000 0.476 107 G N 0.169 108.071 108.800 -1.497 0.000 2.352 107 G HA2 -0.204 3.757 3.960 0.001 0.000 0.204 107 G HA3 -0.204 3.757 3.960 0.001 0.000 0.204 107 G C 0.236 174.681 174.900 -0.758 0.000 1.004 107 G CA -0.523 44.064 45.100 -0.855 0.000 0.648 107 G HN 0.405 nan 8.290 nan 0.000 0.491 108 R N -0.649 119.369 120.500 -0.804 0.000 2.837 108 R HA 0.653 4.993 4.340 0.001 0.000 0.271 108 R C -0.993 174.950 176.300 -0.595 0.000 0.993 108 R CA -0.888 54.903 56.100 -0.516 0.000 0.931 108 R CB 1.187 31.366 30.300 -0.202 0.000 1.206 108 R HN 0.020 nan 8.270 nan 0.000 0.474 109 F N 0.638 120.444 119.950 -0.240 0.000 2.429 109 F HA 0.070 4.597 4.527 0.001 0.000 0.348 109 F C 0.978 176.526 175.800 -0.420 0.000 1.109 109 F CA -0.115 57.641 58.000 -0.405 0.000 1.232 109 F CB 0.469 38.963 39.000 -0.845 0.000 1.157 109 F HN 0.269 nan 8.300 nan 0.000 0.564 110 D N 2.468 122.794 120.400 -0.124 0.000 2.365 110 D HA 0.058 4.698 4.640 0.001 0.000 0.237 110 D C -0.121 176.121 176.300 -0.097 0.000 1.190 110 D CA -0.057 53.894 54.000 -0.082 0.000 0.867 110 D CB 0.115 40.886 40.800 -0.048 0.000 1.050 110 D HN 0.381 nan 8.370 nan 0.000 0.491 111 Y N 1.886 122.217 120.300 0.053 0.000 2.470 111 Y HA 0.025 4.576 4.550 0.001 0.000 0.284 111 Y C 2.285 178.193 175.900 0.013 0.000 1.188 111 Y CA 0.035 58.153 58.100 0.031 0.000 1.269 111 Y CB 0.146 38.629 38.460 0.038 0.000 1.094 111 Y HN 0.325 nan 8.280 nan 0.000 0.518 112 T N 1.076 115.694 114.554 0.107 0.000 2.685 112 T HA -0.188 4.163 4.350 0.001 0.000 0.268 112 T C -0.491 174.215 174.700 0.010 0.000 1.034 112 T CA 1.854 63.983 62.100 0.047 0.000 1.149 112 T CB -1.082 67.790 68.868 0.006 0.000 0.860 112 T HN 0.273 nan 8.240 nan 0.000 0.449 113 P HA 0.059 nan 4.420 nan 0.000 0.219 113 P C 1.596 178.911 177.300 0.025 0.000 1.150 113 P CA 0.680 63.735 63.100 -0.075 0.000 0.814 113 P CB -0.196 31.486 31.700 -0.029 0.000 0.787 114 L N -1.022 120.289 121.223 0.147 0.000 2.046 114 L HA -0.137 4.203 4.340 0.001 0.000 0.208 114 L C 2.267 179.225 176.870 0.147 0.000 1.077 114 L CA 1.426 56.386 54.840 0.200 0.000 0.747 114 L CB -0.985 41.176 42.059 0.170 0.000 0.896 114 L HN -0.031 nan 8.230 nan 0.000 0.432 115 I N 0.196 120.824 120.570 0.097 0.000 2.208 115 I HA -0.273 3.897 4.170 0.001 0.000 0.245 115 I C 2.694 178.840 176.117 0.048 0.000 1.097 115 I CA 1.532 62.872 61.300 0.066 0.000 1.363 115 I CB -1.140 36.891 38.000 0.051 0.000 1.051 115 I HN 0.322 nan 8.210 nan 0.000 0.413 116 R N -0.508 119.984 120.500 -0.013 0.000 2.096 116 R HA -0.185 4.155 4.340 0.001 0.000 0.235 116 R C 2.340 178.634 176.300 -0.010 0.000 1.127 116 R CA 1.217 57.280 56.100 -0.063 0.000 0.968 116 R CB -0.447 29.749 30.300 -0.174 0.000 0.861 116 R HN 0.281 nan 8.270 nan 0.000 0.440 117 Y N 0.978 121.312 120.300 0.056 0.000 2.242 117 Y HA -0.103 4.448 4.550 0.001 0.000 0.291 117 Y C 2.138 178.152 175.900 0.190 0.000 1.137 117 Y CA 0.624 58.789 58.100 0.108 0.000 1.181 117 Y CB -0.336 38.142 38.460 0.029 0.000 0.989 117 Y HN -0.033 nan 8.280 nan 0.000 0.527 118 I N -0.187 120.545 120.570 0.269 0.000 2.226 118 I HA -0.311 3.860 4.170 0.001 0.000 0.245 118 I C 1.782 177.984 176.117 0.141 0.000 1.100 118 I CA 1.586 62.992 61.300 0.177 0.000 1.374 118 I CB -0.321 37.746 38.000 0.113 0.000 1.057 118 I HN 0.135 nan 8.210 nan 0.000 0.413 119 D N 1.068 121.539 120.400 0.117 0.000 2.219 119 D HA -0.087 4.553 4.640 0.001 0.000 0.205 119 D C 1.971 178.337 176.300 0.110 0.000 0.970 119 D CA 1.291 55.342 54.000 0.085 0.000 0.851 119 D CB -0.072 40.761 40.800 0.055 0.000 0.943 119 D HN 0.357 nan 8.370 nan 0.000 0.488 120 A N -0.137 122.797 122.820 0.190 0.000 2.259 120 A HA 0.421 4.742 4.320 0.001 0.000 0.208 120 A C 1.697 179.392 177.584 0.184 0.000 1.201 120 A CA 0.857 53.039 52.037 0.243 0.000 0.824 120 A CB -0.276 18.962 19.000 0.396 0.000 0.838 120 A HN 0.225 nan 8.150 nan 0.000 0.485 121 G N -1.951 106.922 108.800 0.122 0.000 2.143 121 G HA2 -0.262 3.698 3.960 0.001 0.000 0.249 121 G HA3 -0.262 3.698 3.960 0.001 0.000 0.249 121 G C -0.030 174.798 174.900 -0.121 0.000 0.981 121 G CA 0.274 45.359 45.100 -0.024 0.000 0.665 121 G HN 0.331 nan 8.290 nan 0.000 0.528 122 F N -0.687 119.306 119.950 0.071 0.000 2.380 122 F HA 0.642 5.170 4.527 0.001 0.000 0.321 122 F C 0.805 176.614 175.800 0.015 0.000 1.103 122 F CA -0.852 57.163 58.000 0.026 0.000 1.067 122 F CB 1.731 40.726 39.000 -0.009 0.000 1.265 122 F HN -0.058 nan 8.300 nan 0.000 0.517 123 V N 3.940 123.957 119.914 0.172 0.000 2.311 123 V HA 0.299 4.419 4.120 0.001 0.000 0.275 123 V C -2.188 173.953 176.094 0.078 0.000 1.022 123 V CA -1.804 60.556 62.300 0.099 0.000 0.830 123 V CB 0.849 32.702 31.823 0.051 0.000 1.012 123 V HN 0.452 nan 8.190 nan 0.000 0.452 124 P HA 0.322 nan 4.420 nan 0.000 0.277 124 P C -0.854 176.467 177.300 0.036 0.000 1.240 124 P CA -0.181 62.938 63.100 0.030 0.000 0.798 124 P CB 1.773 33.524 31.700 0.085 0.000 0.979 125 V N 1.599 121.535 119.914 0.036 0.000 2.588 125 V HA 0.518 4.639 4.120 0.001 0.000 0.304 125 V C 0.297 176.441 176.094 0.082 0.000 1.042 125 V CA -0.107 62.242 62.300 0.082 0.000 0.877 125 V CB 1.617 33.511 31.823 0.119 0.000 0.996 125 V HN 0.697 nan 8.190 nan 0.000 0.425 126 S N 3.347 119.074 115.700 0.045 0.000 2.806 126 S HA 0.971 5.441 4.470 0.001 0.000 0.306 126 S C -1.801 172.728 174.600 -0.119 0.000 1.167 126 S CA -0.459 57.681 58.200 -0.099 0.000 0.847 126 S CB 1.987 65.102 63.200 -0.142 0.000 1.216 126 S HN 0.861 nan 8.310 nan 0.000 0.532 127 Y N -1.880 118.282 120.300 -0.228 0.000 2.662 127 Y HA 0.648 5.198 4.550 0.001 0.000 0.334 127 Y C -0.058 175.734 175.900 -0.179 0.000 1.185 127 Y CA -1.078 56.791 58.100 -0.385 0.000 1.074 127 Y CB 0.169 38.133 38.460 -0.828 0.000 1.330 127 Y HN 0.784 nan 8.280 nan 0.000 0.458 128 G N 1.434 110.262 108.800 0.048 0.000 2.353 128 G HA2 0.372 4.333 3.960 0.001 0.000 0.239 128 G HA3 0.372 4.333 3.960 0.001 0.000 0.239 128 G C -1.043 173.940 174.900 0.139 0.000 1.295 128 G CA 0.899 46.041 45.100 0.071 0.000 0.884 128 G HN 0.775 nan 8.290 nan 0.000 0.537 129 D N -0.553 119.910 120.400 0.104 0.000 2.671 129 D HA 0.362 5.002 4.640 0.001 0.000 0.273 129 D C -0.136 176.218 176.300 0.090 0.000 1.264 129 D CA -0.348 53.717 54.000 0.109 0.000 0.788 129 D CB 1.785 42.585 40.800 0.000 0.000 1.324 129 D HN 0.573 nan 8.370 nan 0.000 0.424 130 V N 0.368 120.257 119.914 -0.042 0.000 2.785 130 V HA 0.853 4.974 4.120 0.001 0.000 0.300 130 V C -0.470 175.624 176.094 0.001 0.000 1.062 130 V CA -0.150 62.026 62.300 -0.207 0.000 1.029 130 V CB 0.638 31.922 31.823 -0.899 0.000 1.024 130 V HN 0.585 nan 8.190 nan 0.000 0.477 131 Y N 0.551 120.861 120.300 0.017 0.000 2.655 131 Y HA 0.748 5.298 4.550 0.001 0.000 0.336 131 Y C -0.788 175.300 175.900 0.313 0.000 1.154 131 Y CA -1.717 56.487 58.100 0.174 0.000 1.055 131 Y CB 1.622 40.147 38.460 0.109 0.000 1.295 131 Y HN 0.557 nan 8.280 nan 0.000 0.465 132 I N 3.245 123.990 120.570 0.290 0.000 2.308 132 I HA 0.190 4.360 4.170 0.001 0.000 0.293 132 I C 0.997 177.094 176.117 -0.033 0.000 1.078 132 I CA -0.048 61.331 61.300 0.131 0.000 1.292 132 I CB 1.330 39.402 38.000 0.119 0.000 1.423 132 I HN 0.800 nan 8.210 nan 0.000 0.493 133 K N 4.429 124.679 120.400 -0.251 0.000 2.076 133 K HA -0.075 4.246 4.320 0.001 0.000 0.204 133 K C -0.085 176.550 176.600 0.058 0.000 1.051 133 K CA 1.282 57.461 56.287 -0.180 0.000 0.949 133 K CB 0.347 32.686 32.500 -0.268 0.000 0.726 133 K HN 0.887 nan 8.250 nan 0.000 0.443 134 D N -3.367 117.020 120.400 -0.023 0.000 2.738 134 D HA 0.016 4.656 4.640 0.001 0.000 0.308 134 D C -0.146 176.063 176.300 -0.152 0.000 1.311 134 D CA -0.689 53.287 54.000 -0.039 0.000 0.799 134 D CB 0.386 41.172 40.800 -0.024 0.000 1.332 134 D HN -0.114 nan 8.370 nan 0.000 0.441 135 E N -1.466 118.581 120.200 -0.255 0.000 2.267 135 E HA -0.178 4.172 4.350 0.001 0.000 0.197 135 E C 0.525 176.811 176.600 -0.523 0.000 0.998 135 E CA 1.084 57.240 56.400 -0.406 0.000 0.830 135 E CB -0.144 29.238 29.700 -0.530 0.000 0.751 135 E HN 0.376 nan 8.360 nan 0.000 0.491 136 H N -1.382 117.600 119.070 -0.146 0.000 2.672 136 H HA 0.328 4.884 4.556 0.001 0.000 0.277 136 H C -0.236 174.920 175.328 -0.286 0.000 1.074 136 H CA 0.024 55.952 56.048 -0.199 0.000 1.173 136 H CB 0.793 30.481 29.762 -0.124 0.000 1.558 136 H HN -0.101 nan 8.280 nan 0.000 0.539 137 S N 0.755 116.306 115.700 -0.249 0.000 2.548 137 S HA 0.441 4.912 4.470 0.001 0.000 0.276 137 S C -1.354 173.088 174.600 -0.263 0.000 1.129 137 S CA -0.755 57.303 58.200 -0.236 0.000 0.931 137 S CB 1.865 65.007 63.200 -0.096 0.000 1.068 137 S HN 0.042 nan 8.310 nan 0.000 0.480 138 Y N 1.115 121.372 120.300 -0.071 0.000 2.352 138 Y HA 0.729 5.279 4.550 0.001 0.000 0.339 138 Y C 0.772 176.547 175.900 -0.209 0.000 0.992 138 Y CA -0.891 57.159 58.100 -0.083 0.000 1.100 138 Y CB 1.640 40.160 38.460 0.100 0.000 1.192 138 Y HN 0.885 nan 8.280 nan 0.000 0.458 139 G N 2.779 111.373 108.800 -0.344 0.000 2.537 139 G HA2 0.708 4.669 3.960 0.001 0.000 0.323 139 G HA3 0.708 4.669 3.960 0.001 0.000 0.323 139 G C -1.301 173.522 174.900 -0.129 0.000 1.207 139 G CA -0.738 44.072 45.100 -0.482 0.000 0.976 139 G HN 0.436 nan 8.290 nan 0.000 0.487 140 I N 0.473 121.136 120.570 0.155 0.000 2.436 140 I HA 0.234 4.405 4.170 0.001 0.000 0.289 140 I C -1.490 174.903 176.117 0.460 0.000 1.010 140 I CA -0.717 60.738 61.300 0.258 0.000 1.098 140 I CB 1.953 40.023 38.000 0.117 0.000 1.266 140 I HN 0.407 nan 8.210 nan 0.000 0.434 141 Y N 5.560 126.026 120.300 0.276 0.000 2.369 141 Y HA 0.269 4.820 4.550 0.001 0.000 0.337 141 Y C 0.853 176.789 175.900 0.060 0.000 0.961 141 Y CA -0.692 57.502 58.100 0.157 0.000 1.186 141 Y CB 1.255 39.701 38.460 -0.024 0.000 1.139 141 Y HN 0.653 nan 8.280 nan 0.000 0.494 142 S N 1.952 117.580 115.700 -0.120 0.000 2.614 142 S HA 0.276 4.747 4.470 0.001 0.000 0.265 142 S C 1.484 176.037 174.600 -0.078 0.000 1.303 142 S CA -0.229 57.929 58.200 -0.070 0.000 1.000 142 S CB 1.244 64.398 63.200 -0.078 0.000 0.935 142 S HN 0.902 nan 8.310 nan 0.000 0.551 143 G N 0.606 109.409 108.800 0.005 0.000 2.469 143 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 143 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 143 G C 0.830 175.758 174.900 0.047 0.000 1.136 143 G CA 0.991 46.105 45.100 0.023 0.000 0.759 143 G HN 0.763 nan 8.290 nan 0.000 0.562 144 D N 0.823 121.274 120.400 0.086 0.000 2.144 144 D HA -0.050 4.590 4.640 0.001 0.000 0.199 144 D C 2.103 178.415 176.300 0.019 0.000 0.984 144 D CA 0.867 54.964 54.000 0.162 0.000 0.834 144 D CB -0.214 40.651 40.800 0.108 0.000 0.955 144 D HN 0.195 nan 8.370 nan 0.000 0.465 145 D N 0.406 120.703 120.400 -0.171 0.000 2.097 145 D HA -0.063 4.577 4.640 0.001 0.000 0.195 145 D C 1.369 177.547 176.300 -0.203 0.000 0.989 145 D CA 0.394 54.164 54.000 -0.383 0.000 0.827 145 D CB -0.071 40.030 40.800 -1.165 0.000 0.966 145 D HN 0.252 nan 8.370 nan 0.000 0.456 152 E N 0.431 120.626 120.200 -0.009 0.000 2.106 152 E HA -0.068 4.282 4.350 0.001 0.000 0.192 152 E C 1.720 178.318 176.600 -0.002 0.000 0.984 152 E CA 1.373 57.776 56.400 0.005 0.000 0.806 152 E CB -0.125 29.589 29.700 0.024 0.000 0.750 152 E HN 0.643 nan 8.360 nan 0.000 0.458 153 L N 0.201 121.409 121.223 -0.026 0.000 2.109 153 L HA -0.117 4.223 4.340 0.001 0.000 0.207 153 L C 2.260 179.122 176.870 -0.013 0.000 1.086 153 L CA 0.702 55.531 54.840 -0.018 0.000 0.760 153 L CB -0.069 41.963 42.059 -0.044 0.000 0.910 153 L HN 0.236 nan 8.230 nan 0.000 0.437 154 L N -1.322 119.887 121.223 -0.023 0.000 2.463 154 L HA 0.066 4.406 4.340 0.001 0.000 0.219 154 L C 0.389 177.259 176.870 -0.000 0.000 1.088 154 L CA -0.143 54.690 54.840 -0.012 0.000 0.849 154 L CB 0.169 42.215 42.059 -0.020 0.000 1.012 154 L HN 0.066 nan 8.230 nan 0.000 0.468 155 K N 0.182 120.583 120.400 0.002 0.000 3.490 155 K HA -0.150 4.170 4.320 0.001 0.000 0.273 155 K C -2.272 174.336 176.600 0.013 0.000 0.916 155 K CA 0.228 56.520 56.287 0.009 0.000 0.718 155 K CB -1.906 30.601 32.500 0.011 0.000 1.477 155 K HN 0.268 nan 8.250 nan 0.000 0.452 156 P HA 0.123 nan 4.420 nan 0.000 0.274 156 P C 0.579 177.897 177.300 0.029 0.000 1.256 156 P CA -0.216 62.895 63.100 0.018 0.000 0.795 156 P CB 0.706 32.413 31.700 0.011 0.000 1.038 157 D N -0.903 119.517 120.400 0.032 0.000 2.123 157 D HA 0.007 4.648 4.640 0.001 0.000 0.200 157 D C 0.536 176.876 176.300 0.067 0.000 0.976 157 D CA 1.386 55.412 54.000 0.043 0.000 0.831 157 D CB 0.052 40.874 40.800 0.037 0.000 0.974 157 D HN 0.070 nan 8.370 nan 0.000 0.469 158 V N -0.370 119.585 119.914 0.067 0.000 3.007 158 V HA 0.663 4.783 4.120 0.001 0.000 0.311 158 V C -1.179 174.976 176.094 0.102 0.000 1.120 158 V CA -1.000 61.376 62.300 0.126 0.000 0.980 158 V CB 2.301 34.173 31.823 0.083 0.000 1.033 158 V HN 0.129 nan 8.190 nan 0.000 0.429 159 A N 3.328 126.252 122.820 0.173 0.000 2.343 159 A HA 0.879 5.199 4.320 0.001 0.000 0.308 159 A C -1.350 176.348 177.584 0.190 0.000 1.092 159 A CA -0.488 51.614 52.037 0.108 0.000 0.751 159 A CB 1.712 20.790 19.000 0.129 0.000 1.203 159 A HN 0.676 nan 8.150 nan 0.000 0.452 160 V N 2.567 122.498 119.914 0.028 0.000 2.540 160 V HA 0.578 4.699 4.120 0.001 0.000 0.302 160 V C -1.241 174.819 176.094 -0.057 0.000 1.035 160 V CA -0.317 62.057 62.300 0.124 0.000 0.873 160 V CB 1.437 33.291 31.823 0.051 0.000 0.992 160 V HN 0.744 nan 8.190 nan 0.000 0.428 161 F N 4.703 124.735 119.950 0.135 0.000 2.467 161 F HA 0.630 5.157 4.527 0.001 0.000 0.336 161 F C -0.043 175.822 175.800 0.110 0.000 1.123 161 F CA -0.603 57.461 58.000 0.108 0.000 0.964 161 F CB 1.631 40.695 39.000 0.106 0.000 1.136 161 F HN 0.163 nan 8.300 nan 0.000 0.447 162 L N 3.627 124.975 121.223 0.209 0.000 2.295 162 L HA 0.687 5.028 4.340 0.001 0.000 0.285 162 L C 0.230 177.191 176.870 0.152 0.000 1.035 162 L CA -0.455 54.478 54.840 0.155 0.000 0.806 162 L CB 1.657 43.767 42.059 0.086 0.000 1.214 162 L HN 0.767 nan 8.230 nan 0.000 0.426 163 T N -3.011 111.623 114.554 0.132 0.000 2.693 163 T HA 0.274 4.625 4.350 0.001 0.000 0.278 163 T C 0.139 174.880 174.700 0.069 0.000 0.994 163 T CA -0.566 61.596 62.100 0.104 0.000 1.033 163 T CB 1.548 70.484 68.868 0.113 0.000 1.342 163 T HN 0.594 nan 8.240 nan 0.000 0.538 164 D N 0.142 120.572 120.400 0.051 0.000 2.325 164 D HA 0.190 4.830 4.640 0.001 0.000 0.225 164 D C 0.837 177.163 176.300 0.043 0.000 1.096 164 D CA -0.221 53.796 54.000 0.028 0.000 0.844 164 D CB -0.537 40.270 40.800 0.011 0.000 0.925 164 D HN 0.631 nan 8.370 nan 0.000 0.513 165 V N -3.725 116.236 119.914 0.079 0.000 3.126 165 V HA 0.429 4.550 4.120 0.001 0.000 0.314 165 V C 0.365 176.563 176.094 0.172 0.000 1.138 165 V CA -0.794 61.580 62.300 0.124 0.000 1.034 165 V CB 2.082 33.978 31.823 0.121 0.000 1.075 165 V HN -0.322 nan 8.190 nan 0.000 0.442 166 D N 0.912 121.459 120.400 0.246 0.000 2.269 166 D HA 0.360 5.001 4.640 0.001 0.000 0.208 166 D C 0.800 177.125 176.300 0.041 0.000 0.963 166 D CA 2.039 56.119 54.000 0.133 0.000 0.864 166 D CB 0.554 41.420 40.800 0.110 0.000 0.936 166 D HN 1.128 nan 8.370 nan 0.000 0.505 167 G N -0.703 108.147 108.800 0.082 0.000 2.356 167 G HA2 0.210 4.171 3.960 0.001 0.000 0.281 167 G HA3 0.210 4.171 3.960 0.001 0.000 0.281 167 G C -1.488 173.427 174.900 0.025 0.000 1.246 167 G CA -0.791 44.311 45.100 0.003 0.000 0.889 167 G HN -0.074 nan 8.290 nan 0.000 0.486 168 I N 1.353 121.887 120.570 -0.061 0.000 2.416 168 I HA 0.394 4.565 4.170 0.001 0.000 0.288 168 I C -0.372 175.672 176.117 -0.122 0.000 1.051 168 I CA -0.309 60.950 61.300 -0.069 0.000 1.375 168 I CB 0.101 37.982 38.000 -0.199 0.000 1.407 168 I HN 0.382 nan 8.210 nan 0.000 0.516 169 Y N 3.062 123.301 120.300 -0.101 0.000 2.534 169 Y HA 0.126 4.677 4.550 0.001 0.000 0.329 169 Y C 1.726 177.563 175.900 -0.105 0.000 1.154 169 Y CA -0.363 57.687 58.100 -0.083 0.000 1.192 169 Y CB 1.568 39.996 38.460 -0.053 0.000 1.275 169 Y HN 0.647 nan 8.280 nan 0.000 0.491 170 S N 0.125 115.878 115.700 0.088 0.000 2.383 170 S HA -0.064 4.406 4.470 0.001 0.000 0.229 170 S C 0.081 174.695 174.600 0.024 0.000 1.030 170 S CA 1.043 59.256 58.200 0.020 0.000 1.002 170 S CB -0.176 63.038 63.200 0.023 0.000 0.829 170 S HN 0.604 nan 8.310 nan 0.000 0.467 171 K N 0.302 120.733 120.400 0.052 0.000 2.466 171 K HA 0.344 4.665 4.320 0.001 0.000 0.260 171 K C -1.615 174.976 176.600 -0.015 0.000 1.011 171 K CA -0.944 55.349 56.287 0.011 0.000 0.871 171 K CB 0.782 33.280 32.500 -0.003 0.000 1.404 171 K HN -0.094 nan 8.250 nan 0.000 0.450 172 D N 3.049 123.426 120.400 -0.038 0.000 2.502 172 D HA -0.027 4.614 4.640 0.001 0.000 0.249 172 D C -1.417 174.783 176.300 -0.166 0.000 1.188 172 D CA -1.261 52.693 54.000 -0.077 0.000 0.890 172 D CB 0.884 41.653 40.800 -0.052 0.000 1.140 172 D HN 0.170 nan 8.370 nan 0.000 0.505 173 P HA -0.103 nan 4.420 nan 0.000 0.223 173 P C 0.697 177.835 177.300 -0.270 0.000 1.151 173 P CA 0.922 63.721 63.100 -0.502 0.000 0.787 173 P CB 0.348 31.428 31.700 -1.035 0.000 0.788 174 K N -0.561 119.730 120.400 -0.182 0.000 2.365 174 K HA 0.068 4.388 4.320 0.001 0.000 0.197 174 K C 1.906 178.460 176.600 -0.078 0.000 1.042 174 K CA 0.487 56.707 56.287 -0.111 0.000 0.987 174 K CB 0.140 32.593 32.500 -0.077 0.000 0.779 174 K HN 0.015 nan 8.250 nan 0.000 0.484 175 R N 0.443 120.897 120.500 -0.076 0.000 2.335 175 R HA 0.136 4.477 4.340 0.001 0.000 0.210 175 R C -0.397 175.873 176.300 -0.050 0.000 0.892 175 R CA 0.254 56.323 56.100 -0.051 0.000 1.048 175 R CB 0.195 30.473 30.300 -0.037 0.000 1.067 175 R HN 0.112 nan 8.270 nan 0.000 0.524 176 N N 1.134 119.793 118.700 -0.068 0.000 2.549 176 N HA 0.172 4.912 4.740 0.001 0.000 0.281 176 N C -2.159 173.316 175.510 -0.059 0.000 1.084 176 N CA -1.381 51.638 53.050 -0.052 0.000 0.862 176 N CB 2.058 40.520 38.487 -0.042 0.000 1.333 176 N HN -0.188 nan 8.380 nan 0.000 0.523 177 P HA -0.111 nan 4.420 nan 0.000 0.225 177 P C -0.280 177.010 177.300 -0.018 0.000 1.148 177 P CA 1.190 64.270 63.100 -0.034 0.000 0.779 177 P CB 0.235 31.922 31.700 -0.022 0.000 0.780 178 D N -0.444 119.950 120.400 -0.010 0.000 2.895 178 D HA 0.299 4.939 4.640 0.001 0.000 0.258 178 D C -0.143 176.171 176.300 0.023 0.000 1.311 178 D CA -0.917 53.088 54.000 0.008 0.000 0.843 178 D CB -0.330 40.474 40.800 0.006 0.000 1.055 178 D HN -0.011 nan 8.370 nan 0.000 0.486 179 A N 0.213 123.050 122.820 0.028 0.000 2.309 179 A HA 0.543 4.864 4.320 0.001 0.000 0.298 179 A C -0.052 177.669 177.584 0.229 0.000 1.165 179 A CA -0.640 51.450 52.037 0.088 0.000 0.821 179 A CB 1.154 20.145 19.000 -0.016 0.000 1.102 179 A HN 0.184 nan 8.150 nan 0.000 0.500 180 V N 3.576 123.611 119.914 0.203 0.000 2.439 180 V HA 0.233 4.353 4.120 0.001 0.000 0.282 180 V C 0.069 176.166 176.094 0.004 0.000 1.039 180 V CA -0.595 61.778 62.300 0.120 0.000 0.913 180 V CB 1.224 33.066 31.823 0.032 0.000 0.983 180 V HN 0.825 nan 8.190 nan 0.000 0.460 181 L N 6.587 127.669 121.223 -0.234 0.000 2.410 181 L HA 0.318 4.658 4.340 0.001 0.000 0.273 181 L C -0.290 176.391 176.870 -0.314 0.000 1.144 181 L CA 0.525 54.981 54.840 -0.640 0.000 0.863 181 L CB 0.216 41.895 42.059 -0.634 0.000 1.140 181 L HN 0.519 nan 8.230 nan 0.000 0.463 182 L N 7.151 128.199 121.223 -0.291 0.000 2.270 182 L HA 0.403 4.744 4.340 0.001 0.000 0.286 182 L C 1.197 177.988 176.870 -0.131 0.000 1.059 182 L CA -0.279 54.461 54.840 -0.166 0.000 0.839 182 L CB 0.564 42.528 42.059 -0.158 0.000 1.221 182 L HN 0.728 nan 8.230 nan 0.000 0.431 183 R N 0.539 120.989 120.500 -0.083 0.000 2.127 183 R HA 0.055 4.395 4.340 0.001 0.000 0.217 183 R C 0.071 176.388 176.300 0.029 0.000 1.074 183 R CA 0.625 56.711 56.100 -0.025 0.000 0.991 183 R CB 0.267 30.563 30.300 -0.006 0.000 0.895 183 R HN 0.518 nan 8.270 nan 0.000 0.450 184 D N 0.161 120.564 120.400 0.006 0.000 2.602 184 D HA 0.282 4.923 4.640 0.001 0.000 0.245 184 D C -1.264 175.038 176.300 0.002 0.000 1.325 184 D CA -0.321 53.686 54.000 0.012 0.000 0.952 184 D CB 1.405 42.219 40.800 0.022 0.000 1.317 184 D HN -0.060 nan 8.370 nan 0.000 0.577 185 I N 2.598 123.173 120.570 0.009 0.000 2.382 185 I HA 0.123 4.294 4.170 0.001 0.000 0.286 185 I C -0.153 175.990 176.117 0.045 0.000 1.002 185 I CA -0.877 60.447 61.300 0.039 0.000 1.135 185 I CB 1.852 39.903 38.000 0.084 0.000 1.288 185 I HN 0.227 nan 8.210 nan 0.000 0.448 186 D N 4.273 124.697 120.400 0.040 0.000 2.371 186 D HA -0.013 4.627 4.640 0.001 0.000 0.256 186 D C 1.286 177.606 176.300 0.034 0.000 1.193 186 D CA 0.036 54.052 54.000 0.026 0.000 0.881 186 D CB 1.194 42.007 40.800 0.021 0.000 1.143 186 D HN 0.635 nan 8.370 nan 0.000 0.473 187 T N 0.824 115.384 114.554 0.011 0.000 3.284 187 T HA 0.072 4.422 4.350 0.001 0.000 0.252 187 T C 0.222 174.910 174.700 -0.020 0.000 1.144 187 T CA -0.053 62.040 62.100 -0.011 0.000 1.021 187 T CB -0.624 68.223 68.868 -0.034 0.000 0.984 187 T HN 0.363 nan 8.240 nan 0.000 0.545 202 I N 1.716 122.312 120.570 0.044 0.000 3.564 202 I HA 0.219 4.390 4.170 0.001 0.000 0.294 202 I C 2.283 178.456 176.117 0.093 0.000 1.289 202 I CA 0.920 62.254 61.300 0.057 0.000 1.325 202 I CB 0.052 38.078 38.000 0.043 0.000 1.039 202 I HN 0.105 nan 8.210 nan 0.000 0.474 203 G N 1.178 110.032 108.800 0.089 0.000 2.574 203 G HA2 -0.320 3.641 3.960 0.001 0.000 0.220 203 G HA3 -0.320 3.641 3.960 0.001 0.000 0.220 203 G C 1.701 176.664 174.900 0.105 0.000 1.173 203 G CA 0.891 46.063 45.100 0.120 0.000 0.772 203 G HN 0.352 nan 8.290 nan 0.000 0.585 204 K N 0.238 120.673 120.400 0.058 0.000 2.057 204 K HA -0.081 4.239 4.320 0.001 0.000 0.207 204 K C 2.489 179.089 176.600 0.000 0.000 1.049 204 K CA 1.327 57.628 56.287 0.024 0.000 0.931 204 K CB -0.172 32.338 32.500 0.017 0.000 0.714 204 K HN 0.368 nan 8.250 nan 0.000 0.440 205 K N 0.374 120.782 120.400 0.013 0.000 2.116 205 K HA -0.119 4.201 4.320 0.001 0.000 0.203 205 K C 2.077 178.649 176.600 -0.047 0.000 1.052 205 K CA 0.730 56.987 56.287 -0.049 0.000 0.952 205 K CB -0.120 32.351 32.500 -0.047 0.000 0.729 205 K HN -0.024 nan 8.250 nan 0.000 0.446 206 F N 2.732 122.619 119.950 -0.105 0.000 2.134 206 F HA -0.105 4.422 4.527 0.001 0.000 0.299 206 F C 1.751 177.502 175.800 -0.082 0.000 1.097 206 F CA 1.607 59.548 58.000 -0.098 0.000 1.264 206 F CB -0.194 38.772 39.000 -0.056 0.000 1.001 206 F HN 0.122 nan 8.300 nan 0.000 0.479 207 E N -0.044 120.019 120.200 -0.228 0.000 2.058 207 E HA -0.143 4.208 4.350 0.001 0.000 0.194 207 E C 1.326 177.777 176.600 -0.250 0.000 0.997 207 E CA 1.148 57.378 56.400 -0.284 0.000 0.801 207 E CB -0.275 29.352 29.700 -0.122 0.000 0.746 207 E HN 0.284 nan 8.360 nan 0.000 0.450 214 S N -0.500 115.197 115.700 -0.005 0.000 2.442 214 S HA -0.043 4.427 4.470 0.001 0.000 0.236 214 S C 1.402 176.007 174.600 0.008 0.000 1.007 214 S CA 1.673 59.873 58.200 0.000 0.000 0.965 214 S CB -0.069 63.130 63.200 -0.001 0.000 0.773 214 S HN 0.130 nan 8.310 nan 0.000 0.504 215 S N -0.059 115.649 115.700 0.013 0.000 2.540 215 S HA 0.371 4.841 4.470 0.001 0.000 0.222 215 S C 0.006 174.619 174.600 0.022 0.000 1.008 215 S CA -0.367 57.843 58.200 0.017 0.000 0.939 215 S CB 0.759 63.970 63.200 0.018 0.000 0.865 215 S HN 0.341 nan 8.310 nan 0.000 0.499 216 V N 2.929 122.859 119.914 0.028 0.000 2.370 216 V HA 0.299 4.419 4.120 0.001 0.000 0.283 216 V C 0.619 176.733 176.094 0.033 0.000 1.023 216 V CA -0.559 61.763 62.300 0.038 0.000 0.857 216 V CB 1.585 33.442 31.823 0.058 0.000 0.985 216 V HN 0.188 nan 8.190 nan 0.000 0.443 217 K N 2.504 122.924 120.400 0.034 0.000 2.097 217 K HA -0.016 4.304 4.320 0.001 0.000 0.205 217 K C 0.737 177.357 176.600 0.034 0.000 1.050 217 K CA 1.308 57.612 56.287 0.030 0.000 0.938 217 K CB 0.076 32.593 32.500 0.028 0.000 0.718 217 K HN 0.553 nan 8.250 nan 0.000 0.442 218 N N -0.558 118.175 118.700 0.054 0.000 2.299 218 N HA 0.178 4.919 4.740 0.001 0.000 0.246 218 N C -0.733 174.836 175.510 0.099 0.000 1.254 218 N CA 0.322 53.413 53.050 0.068 0.000 0.879 218 N CB 1.797 40.333 38.487 0.081 0.000 1.214 218 N HN 0.246 nan 8.380 nan 0.000 0.510 219 G N -0.435 108.396 108.800 0.053 0.000 2.465 219 G HA2 -0.030 3.931 3.960 0.001 0.000 0.681 219 G HA3 -0.030 3.931 3.960 0.001 0.000 0.681 219 G C -1.530 173.342 174.900 -0.047 0.000 1.340 219 G CA -0.944 44.105 45.100 -0.085 0.000 0.884 219 G HN -0.041 nan 8.290 nan 0.000 0.650 220 V N 1.705 121.521 119.914 -0.163 0.000 2.459 220 V HA 0.719 4.839 4.120 0.001 0.000 0.295 220 V C -0.523 175.506 176.094 -0.108 0.000 1.029 220 V CA -0.681 61.639 62.300 0.033 0.000 0.874 220 V CB 1.329 33.217 31.823 0.109 0.000 0.985 220 V HN 0.675 nan 8.190 nan 0.000 0.438 221 Y N 4.037 124.463 120.300 0.209 0.000 2.468 221 Y HA 0.731 5.282 4.550 0.001 0.000 0.342 221 Y C -0.314 175.755 175.900 0.282 0.000 1.021 221 Y CA -0.835 57.391 58.100 0.211 0.000 1.079 221 Y CB 2.091 40.639 38.460 0.148 0.000 1.226 221 Y HN 0.513 nan 8.280 nan 0.000 0.460 222 L N 4.363 125.818 121.223 0.388 0.000 2.372 222 L HA 0.677 5.018 4.340 0.001 0.000 0.274 222 L C -1.475 175.564 176.870 0.281 0.000 0.988 222 L CA -0.133 54.891 54.840 0.307 0.000 0.833 222 L CB 0.762 42.935 42.059 0.191 0.000 1.236 222 L HN 0.561 nan 8.230 nan 0.000 0.410 223 I N 3.751 124.473 120.570 0.254 0.000 2.647 223 I HA 0.342 4.513 4.170 0.001 0.000 0.295 223 I C -0.359 175.839 176.117 0.135 0.000 1.078 223 I CA -0.918 60.498 61.300 0.193 0.000 1.048 223 I CB 2.063 40.208 38.000 0.242 0.000 1.239 223 I HN 0.529 nan 8.210 nan 0.000 0.421 224 N N 3.437 122.195 118.700 0.098 0.000 2.438 224 N HA 0.033 4.773 4.740 0.001 0.000 0.267 224 N C 0.979 176.521 175.510 0.053 0.000 1.222 224 N CA 0.366 53.465 53.050 0.082 0.000 0.930 224 N CB 1.567 40.114 38.487 0.100 0.000 1.083 224 N HN 0.877 nan 8.380 nan 0.000 0.476 225 G N 3.316 112.135 108.800 0.033 0.000 2.509 225 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 225 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 225 G C 1.222 176.089 174.900 -0.054 0.000 1.124 225 G CA 0.132 45.235 45.100 0.004 0.000 0.776 225 G HN 0.584 nan 8.290 nan 0.000 0.547 226 N N 0.615 119.236 118.700 -0.132 0.000 2.512 226 N HA -0.024 4.717 4.740 0.001 0.000 0.183 226 N C -0.042 175.137 175.510 -0.552 0.000 1.073 226 N CA 0.645 53.508 53.050 -0.311 0.000 0.911 226 N CB 0.091 38.326 38.487 -0.420 0.000 0.964 226 N HN 0.347 nan 8.380 nan 0.000 0.447 227 H N -0.691 118.410 119.070 0.052 0.000 2.379 227 H HA 0.218 4.775 4.556 0.001 0.000 0.229 227 H C -1.703 173.642 175.328 0.028 0.000 1.423 227 H CA -1.434 54.638 56.048 0.040 0.000 1.375 227 H CB 1.330 31.107 29.762 0.026 0.000 1.592 227 H HN 0.110 nan 8.280 nan 0.000 0.507 228 P HA -0.099 nan 4.420 nan 0.000 0.229 228 P C 1.441 178.772 177.300 0.052 0.000 1.160 228 P CA 0.651 63.780 63.100 0.048 0.000 0.777 228 P CB 0.491 32.191 31.700 -0.000 0.000 0.814 229 E N 1.618 121.854 120.200 0.060 0.000 2.267 229 E HA -0.204 4.147 4.350 0.001 0.000 0.197 229 E C 1.636 178.273 176.600 0.063 0.000 0.998 229 E CA 0.882 57.309 56.400 0.046 0.000 0.830 229 E CB -0.839 28.887 29.700 0.043 0.000 0.751 229 E HN 0.258 nan 8.360 nan 0.000 0.491 230 R N 0.456 121.009 120.500 0.089 0.000 2.170 230 R HA -0.043 4.297 4.340 0.001 0.000 0.242 230 R C 2.596 179.007 176.300 0.186 0.000 1.145 230 R CA 1.568 57.745 56.100 0.128 0.000 0.984 230 R CB -0.566 29.783 30.300 0.083 0.000 0.869 230 R HN 0.252 nan 8.270 nan 0.000 0.455 231 I N -0.056 120.581 120.570 0.111 0.000 2.315 231 I HA -0.216 3.955 4.170 0.001 0.000 0.251 231 I C 2.262 178.367 176.117 -0.020 0.000 1.125 231 I CA 1.495 62.823 61.300 0.047 0.000 1.392 231 I CB -0.365 37.637 38.000 0.004 0.000 1.065 231 I HN 0.318 nan 8.210 nan 0.000 0.424 232 G N -0.664 108.136 108.800 0.001 0.000 2.813 232 G HA2 -0.100 3.861 3.960 0.001 0.000 0.209 232 G HA3 -0.100 3.861 3.960 0.001 0.000 0.209 232 G C 0.943 175.832 174.900 -0.019 0.000 1.150 232 G CA 0.158 45.239 45.100 -0.032 0.000 0.785 232 G HN 0.261 nan 8.290 nan 0.000 0.535 233 D N 0.347 120.778 120.400 0.052 0.000 2.339 233 D HA 0.126 4.767 4.640 0.001 0.000 0.217 233 D C 1.135 177.442 176.300 0.011 0.000 1.050 233 D CA -0.321 53.739 54.000 0.100 0.000 0.856 233 D CB 0.489 41.422 40.800 0.222 0.000 0.922 233 D HN 0.265 nan 8.370 nan 0.000 0.518 234 I N 0.548 120.986 120.570 -0.219 0.000 2.845 234 I HA -0.040 4.131 4.170 0.001 0.000 0.296 234 I C 1.736 177.661 176.117 -0.321 0.000 1.216 234 I CA 1.062 62.001 61.300 -0.603 0.000 1.438 234 I CB 0.472 38.031 38.000 -0.734 0.000 1.342 234 I HN 0.241 nan 8.210 nan 0.000 0.577 235 G N 4.686 113.321 108.800 -0.275 0.000 2.217 235 G HA2 -0.250 3.710 3.960 0.001 0.000 0.246 235 G HA3 -0.250 3.710 3.960 0.001 0.000 0.246 235 G C 0.277 175.156 174.900 -0.035 0.000 0.990 235 G CA -0.180 44.855 45.100 -0.109 0.000 0.627 235 G HN 0.557 nan 8.290 nan 0.000 0.522 236 K N 0.122 120.518 120.400 -0.007 0.000 2.109 236 K HA 0.626 4.946 4.320 0.001 0.000 0.243 236 K C 0.860 177.520 176.600 0.099 0.000 1.006 236 K CA -0.330 55.985 56.287 0.046 0.000 0.917 236 K CB 0.967 33.501 32.500 0.057 0.000 1.081 236 K HN 0.191 nan 8.250 nan 0.000 0.468 237 E N -0.156 120.093 120.200 0.082 0.000 2.472 237 E HA -0.052 4.299 4.350 0.001 0.000 0.196 237 E C 0.647 177.300 176.600 0.088 0.000 1.033 237 E CA 0.117 56.571 56.400 0.089 0.000 0.886 237 E CB 0.437 30.170 29.700 0.055 0.000 0.944 237 E HN 0.539 nan 8.360 nan 0.000 0.492 238 S N 0.399 116.150 115.700 0.086 0.000 2.650 238 S HA 0.021 4.492 4.470 0.001 0.000 0.219 238 S C 0.336 174.997 174.600 0.102 0.000 0.960 238 S CA -0.551 57.689 58.200 0.067 0.000 0.925 238 S CB -0.440 62.786 63.200 0.043 0.000 0.775 238 S HN 0.177 nan 8.310 nan 0.000 0.525 239 F N 2.862 122.818 119.950 0.009 0.000 2.504 239 F HA 0.490 5.018 4.527 0.001 0.000 0.369 239 F C -0.262 175.552 175.800 0.024 0.000 1.082 239 F CA -1.450 56.561 58.000 0.019 0.000 1.216 239 F CB 0.218 39.240 39.000 0.036 0.000 1.108 239 F HN 0.077 nan 8.300 nan 0.000 0.554 240 I N 6.559 126.663 120.570 -0.776 0.000 2.355 240 I HA 0.693 4.864 4.170 0.001 0.000 0.288 240 I C 0.334 175.768 176.117 -1.138 0.000 0.999 240 I CA -0.288 60.576 61.300 -0.727 0.000 1.163 240 I CB 0.878 38.674 38.000 -0.340 0.000 1.316 240 I HN 0.834 nan 8.210 nan 0.000 0.454 241 G N 3.625 111.906 108.800 -0.865 0.000 2.341 241 G HA2 0.217 4.178 3.960 0.001 0.000 0.293 241 G HA3 0.217 4.178 3.960 0.001 0.000 0.293 241 G C -1.352 173.542 174.900 -0.010 0.000 1.298 241 G CA -0.695 44.155 45.100 -0.416 0.000 0.868 241 G HN 0.345 nan 8.290 nan 0.000 0.540 242 T N -0.191 114.474 114.554 0.185 0.000 2.829 242 T HA 0.638 4.989 4.350 0.001 0.000 0.280 242 T C -0.757 174.066 174.700 0.206 0.000 0.999 242 T CA -0.377 61.815 62.100 0.153 0.000 0.983 242 T CB 1.792 70.683 68.868 0.037 0.000 0.968 242 T HN 1.175 nan 8.240 nan 0.000 0.446 243 V N 4.941 124.892 119.914 0.062 0.000 2.495 243 V HA 0.608 4.728 4.120 0.001 0.000 0.298 243 V C -0.919 175.079 176.094 -0.161 0.000 1.031 243 V CA -0.952 61.183 62.300 -0.275 0.000 0.871 243 V CB 1.145 32.709 31.823 -0.431 0.000 0.988 243 V HN 0.837 nan 8.190 nan 0.000 0.432 244 I N 8.412 128.877 120.570 -0.175 0.000 2.330 244 I HA 0.584 4.755 4.170 0.001 0.000 0.286 244 I C 0.249 176.302 176.117 -0.105 0.000 1.025 244 I CA -0.197 61.071 61.300 -0.052 0.000 1.197 244 I CB 0.592 38.614 38.000 0.036 0.000 1.358 244 I HN 0.763 nan 8.210 nan 0.000 0.467 245 R N 0.000 120.456 120.500 -0.074 0.000 2.786 245 R HA 0.000 4.341 4.340 0.001 0.000 0.208 245 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 245 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535