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 2eo8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MELEAVKVPI DATA SEQUENCE EVALEELL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.360 121.796 120.400 0.061 0.000 2.316 2 K HA 0.881 5.202 4.320 0.001 0.000 0.251 2 K C -1.255 175.404 176.600 0.099 0.000 0.934 2 K CA -0.904 55.467 56.287 0.139 0.000 0.802 2 K CB 3.216 35.791 32.500 0.125 0.000 1.171 2 K HN 0.456 nan 8.250 nan 0.000 0.426 3 V N 3.603 123.618 119.914 0.169 0.000 2.525 3 V HA 0.314 4.434 4.120 0.001 0.000 0.299 3 V C -0.655 175.512 176.094 0.121 0.000 1.034 3 V CA -0.936 61.413 62.300 0.080 0.000 0.863 3 V CB 1.887 33.725 31.823 0.025 0.000 0.999 3 V HN 0.638 nan 8.190 nan 0.000 0.423 4 L N 6.020 127.243 121.223 -0.001 0.000 2.282 4 L HA 0.691 5.031 4.340 0.001 0.000 0.288 4 L C -1.002 175.782 176.870 -0.143 0.000 1.033 4 L CA -0.305 54.511 54.840 -0.040 0.000 0.807 4 L CB 1.752 43.748 42.059 -0.105 0.000 1.209 4 L HN 0.469 nan 8.230 nan 0.000 0.423 5 V N 3.589 123.439 119.914 -0.108 0.000 2.448 5 V HA 0.475 4.595 4.120 0.001 0.000 0.295 5 V C 0.305 176.303 176.094 -0.160 0.000 1.025 5 V CA -0.515 61.679 62.300 -0.175 0.000 0.859 5 V CB 2.001 33.752 31.823 -0.122 0.000 0.988 5 V HN 0.890 nan 8.190 nan 0.000 0.431 6 T N 1.535 115.955 114.554 -0.224 0.000 2.912 6 T HA 0.910 5.261 4.350 0.001 0.000 0.288 6 T C -0.006 174.540 174.700 -0.256 0.000 1.030 6 T CA -0.294 61.692 62.100 -0.190 0.000 1.020 6 T CB 2.097 70.892 68.868 -0.122 0.000 1.056 6 T HN 0.992 nan 8.240 nan 0.000 0.480 7 G N 0.267 108.919 108.800 -0.248 0.000 2.798 7 G HA2 0.709 4.670 3.960 0.001 0.000 0.286 7 G HA3 0.709 4.670 3.960 0.001 0.000 0.286 7 G C -1.773 172.960 174.900 -0.278 0.000 1.389 7 G CA -1.081 43.892 45.100 -0.211 0.000 0.894 7 G HN 0.641 nan 8.290 nan 0.000 0.488 8 F N 0.051 120.052 119.950 0.085 0.000 2.556 8 F HA 0.424 4.951 4.527 0.001 0.000 0.327 8 F C 0.947 176.819 175.800 0.120 0.000 1.059 8 F CA -0.804 57.249 58.000 0.088 0.000 0.953 8 F CB 1.967 41.017 39.000 0.083 0.000 1.227 8 F HN 0.678 nan 8.300 nan 0.000 0.478 9 E N 1.665 122.069 120.200 0.340 0.000 2.397 9 E HA 0.297 4.648 4.350 0.001 0.000 0.254 9 E C -2.710 174.076 176.600 0.311 0.000 1.231 9 E CA -1.876 54.672 56.400 0.247 0.000 0.954 9 E CB -0.109 29.697 29.700 0.177 0.000 1.024 9 E HN 0.127 nan 8.360 nan 0.000 0.481 10 P HA 0.064 nan 4.420 nan 0.000 0.268 10 P C -1.079 176.384 177.300 0.272 0.000 1.205 10 P CA 0.248 63.472 63.100 0.206 0.000 0.771 10 P CB 0.071 31.830 31.700 0.098 0.000 0.858 11 F N -1.719 118.278 119.950 0.078 0.000 2.643 11 F HA 0.730 5.258 4.527 0.002 0.000 0.314 11 F C 0.745 176.585 175.800 0.067 0.000 1.096 11 F CA -1.028 57.013 58.000 0.068 0.000 0.953 11 F CB 0.595 39.640 39.000 0.075 0.000 1.345 11 F HN 0.545 nan 8.300 nan 0.000 0.468 12 G N 0.455 109.307 108.800 0.087 0.000 2.273 12 G HA2 0.260 4.220 3.960 0.001 0.000 0.280 12 G HA3 0.260 4.220 3.960 0.001 0.000 0.280 12 G C 1.126 175.973 174.900 -0.088 0.000 1.047 12 G CA 0.973 46.063 45.100 -0.017 0.000 0.869 12 G HN 2.672 nan 8.290 nan 0.000 0.502 13 G N -1.642 107.127 108.800 -0.051 0.000 2.268 13 G HA2 -0.247 3.713 3.960 0.001 0.000 0.240 13 G HA3 -0.247 3.713 3.960 0.001 0.000 0.240 13 G C 0.267 175.130 174.900 -0.062 0.000 1.010 13 G CA 0.690 45.763 45.100 -0.044 0.000 0.618 13 G HN 0.978 nan 8.290 nan 0.000 0.516 14 E N 0.677 120.807 120.200 -0.116 0.000 2.384 14 E HA 0.322 4.673 4.350 0.001 0.000 0.266 14 E C 1.211 177.783 176.600 -0.046 0.000 1.012 14 E CA -0.083 56.260 56.400 -0.095 0.000 0.901 14 E CB 1.290 30.897 29.700 -0.155 0.000 0.967 14 E HN 0.288 nan 8.360 nan 0.000 0.435 15 K N 2.033 122.418 120.400 -0.025 0.000 2.057 15 K HA -0.012 4.308 4.320 0.001 0.000 0.206 15 K C 1.012 177.619 176.600 0.012 0.000 1.050 15 K CA 0.913 57.196 56.287 -0.006 0.000 0.935 15 K CB -0.012 32.482 32.500 -0.011 0.000 0.715 15 K HN 0.621 nan 8.250 nan 0.000 0.439 16 I N -3.036 117.547 120.570 0.021 0.000 3.002 16 I HA 0.465 4.635 4.170 0.001 0.000 0.310 16 I C -1.019 175.149 176.117 0.085 0.000 1.087 16 I CA -1.129 60.200 61.300 0.049 0.000 1.017 16 I CB 2.076 40.099 38.000 0.039 0.000 1.226 16 I HN -0.243 nan 8.210 nan 0.000 0.443 17 N N 3.786 122.564 118.700 0.129 0.000 2.448 17 N HA 0.452 5.193 4.740 0.001 0.000 0.279 17 N C -2.193 173.431 175.510 0.190 0.000 1.025 17 N CA -2.302 50.868 53.050 0.200 0.000 0.898 17 N CB 2.464 41.126 38.487 0.291 0.000 1.303 17 N HN 0.436 nan 8.380 nan 0.000 0.495 18 P HA -0.079 nan 4.420 nan 0.000 0.222 18 P C 1.097 178.553 177.300 0.261 0.000 1.147 18 P CA 1.164 64.409 63.100 0.243 0.000 0.790 18 P CB 0.058 31.935 31.700 0.295 0.000 0.780 19 T N -2.747 111.943 114.554 0.227 0.000 2.995 19 T HA -0.122 4.229 4.350 0.001 0.000 0.269 19 T C 1.865 176.646 174.700 0.134 0.000 1.091 19 T CA 0.894 63.097 62.100 0.171 0.000 1.128 19 T CB -0.698 68.277 68.868 0.178 0.000 0.891 19 T HN 0.188 nan 8.240 nan 0.000 0.492 20 E N 1.120 121.412 120.200 0.154 0.000 2.051 20 E HA -0.205 4.145 4.350 0.001 0.000 0.192 20 E C 2.507 179.161 176.600 0.091 0.000 0.991 20 E CA 0.940 57.406 56.400 0.110 0.000 0.799 20 E CB -0.138 29.633 29.700 0.117 0.000 0.748 20 E HN 0.516 nan 8.360 nan 0.000 0.449 21 R N 0.342 120.906 120.500 0.107 0.000 2.081 21 R HA -0.100 4.241 4.340 0.001 0.000 0.235 21 R C 2.411 178.828 176.300 0.196 0.000 1.131 21 R CA 1.527 57.679 56.100 0.087 0.000 0.960 21 R CB -0.263 30.000 30.300 -0.061 0.000 0.856 21 R HN 0.260 nan 8.270 nan 0.000 0.436 22 I N 0.459 121.192 120.570 0.272 0.000 2.118 22 I HA -0.322 3.848 4.170 0.001 0.000 0.241 22 I C 2.503 178.663 176.117 0.070 0.000 1.070 22 I CA 1.519 62.923 61.300 0.174 0.000 1.327 22 I CB -0.546 37.503 38.000 0.081 0.000 1.034 22 I HN 0.332 nan 8.210 nan 0.000 0.405 23 A N 0.830 123.673 122.820 0.038 0.000 1.883 23 A HA -0.241 4.080 4.320 0.001 0.000 0.217 23 A C 2.317 179.909 177.584 0.013 0.000 1.186 23 A CA 1.799 53.836 52.037 -0.000 0.000 0.624 23 A CB -0.519 18.468 19.000 -0.022 0.000 0.822 23 A HN 0.362 nan 8.150 nan 0.000 0.444 24 K N -0.766 119.653 120.400 0.031 0.000 2.148 24 K HA -0.123 4.198 4.320 0.001 0.000 0.204 24 K C 1.173 177.789 176.600 0.026 0.000 1.050 24 K CA 1.349 57.651 56.287 0.025 0.000 0.942 24 K CB -0.213 32.303 32.500 0.026 0.000 0.724 24 K HN 0.374 nan 8.250 nan 0.000 0.446 25 D N 0.789 121.221 120.400 0.054 0.000 2.234 25 D HA -0.017 4.623 4.640 0.001 0.000 0.205 25 D C 1.737 178.049 176.300 0.020 0.000 0.962 25 D CA 0.693 54.727 54.000 0.057 0.000 0.855 25 D CB 0.133 41.011 40.800 0.131 0.000 0.951 25 D HN 0.093 nan 8.370 nan 0.000 0.500 26 L N 0.119 121.345 121.223 0.005 0.000 2.375 26 L HA 0.040 4.381 4.340 0.001 0.000 0.215 26 L C 0.535 177.375 176.870 -0.049 0.000 1.108 26 L CA -0.055 54.770 54.840 -0.026 0.000 0.830 26 L CB -0.022 42.015 42.059 -0.036 0.000 0.959 26 L HN -0.120 nan 8.230 nan 0.000 0.457 27 D N 0.374 120.750 120.400 -0.040 0.000 2.450 27 D HA 0.241 4.882 4.640 0.001 0.000 0.247 27 D C 1.163 177.400 176.300 -0.106 0.000 1.162 27 D CA 1.356 55.318 54.000 -0.063 0.000 0.879 27 D CB 0.819 41.604 40.800 -0.025 0.000 1.163 27 D HN 0.293 nan 8.370 nan 0.000 0.472 28 G N 2.993 111.674 108.800 -0.198 0.000 2.195 28 G HA2 -0.260 3.701 3.960 0.001 0.000 0.246 28 G HA3 -0.260 3.701 3.960 0.001 0.000 0.246 28 G C 0.705 175.500 174.900 -0.176 0.000 0.984 28 G CA 0.239 45.212 45.100 -0.212 0.000 0.633 28 G HN 0.828 nan 8.290 nan 0.000 0.525 29 I N -1.453 119.032 120.570 -0.142 0.000 2.886 29 I HA 0.758 4.928 4.170 0.001 0.000 0.299 29 I C 0.052 176.098 176.117 -0.119 0.000 1.044 29 I CA -0.740 60.496 61.300 -0.106 0.000 1.310 29 I CB 0.856 38.813 38.000 -0.072 0.000 1.441 29 I HN -0.032 nan 8.210 nan 0.000 0.578 30 K N 4.778 125.126 120.400 -0.086 0.000 2.270 30 K HA 0.567 4.888 4.320 0.001 0.000 0.255 30 K C -1.151 175.417 176.600 -0.054 0.000 0.936 30 K CA -0.707 55.535 56.287 -0.075 0.000 0.809 30 K CB 2.234 34.694 32.500 -0.067 0.000 1.131 30 K HN 0.496 nan 8.250 nan 0.000 0.427 31 I N 3.423 123.965 120.570 -0.047 0.000 2.371 31 I HA 0.196 4.367 4.170 0.001 0.000 0.282 31 I C 1.026 177.125 176.117 -0.029 0.000 1.031 31 I CA 0.158 61.436 61.300 -0.036 0.000 1.180 31 I CB -0.044 37.935 38.000 -0.035 0.000 1.336 31 I HN 1.014 nan 8.210 nan 0.000 0.467 32 G N 7.186 115.971 108.800 -0.026 0.000 2.591 32 G HA2 -0.288 3.673 3.960 0.001 0.000 0.298 32 G HA3 -0.288 3.673 3.960 0.001 0.000 0.298 32 G C 0.502 175.388 174.900 -0.023 0.000 1.195 32 G CA 0.400 45.486 45.100 -0.022 0.000 0.989 32 G HN 0.546 nan 8.290 nan 0.000 0.551 33 D N 1.901 122.290 120.400 -0.019 0.000 2.349 33 D HA 0.383 5.023 4.640 0.001 0.000 0.215 33 D C 1.390 177.681 176.300 -0.016 0.000 1.016 33 D CA 0.968 54.958 54.000 -0.017 0.000 0.870 33 D CB -0.029 40.764 40.800 -0.012 0.000 0.917 33 D HN 0.802 nan 8.370 nan 0.000 0.524 34 A N 0.948 123.758 122.820 -0.016 0.000 2.363 34 A HA 0.293 4.614 4.320 0.001 0.000 0.270 34 A C 0.144 177.712 177.584 -0.026 0.000 1.121 34 A CA -0.282 51.749 52.037 -0.009 0.000 0.800 34 A CB 0.815 19.811 19.000 -0.007 0.000 1.052 34 A HN -0.077 nan 8.150 nan 0.000 0.493 35 Q N 1.897 121.689 119.800 -0.014 0.000 2.278 35 Q HA 0.520 4.861 4.340 0.001 0.000 0.257 35 Q C -1.139 174.807 176.000 -0.090 0.000 0.928 35 Q CA -0.132 55.615 55.803 -0.093 0.000 0.932 35 Q CB 1.309 29.989 28.738 -0.096 0.000 1.221 35 Q HN 0.488 nan 8.270 nan 0.000 0.434 36 V N 5.509 125.302 119.914 -0.201 0.000 2.427 36 V HA 0.497 4.618 4.120 0.001 0.000 0.286 36 V C -0.665 175.260 176.094 -0.282 0.000 1.034 36 V CA -0.503 61.726 62.300 -0.118 0.000 0.893 36 V CB 0.615 32.385 31.823 -0.088 0.000 0.982 36 V HN 0.654 nan 8.190 nan 0.000 0.452 37 F N 2.107 122.023 119.950 -0.056 0.000 2.469 37 F HA 0.754 5.282 4.527 0.001 0.000 0.332 37 F C 0.755 176.516 175.800 -0.064 0.000 1.103 37 F CA -0.662 57.306 58.000 -0.052 0.000 0.979 37 F CB 2.029 40.999 39.000 -0.050 0.000 1.137 37 F HN 0.551 nan 8.300 nan 0.000 0.463 38 G N 3.480 112.333 108.800 0.089 0.000 2.487 38 G HA2 0.666 4.626 3.960 0.001 0.000 0.314 38 G HA3 0.666 4.626 3.960 0.001 0.000 0.314 38 G C -0.938 173.979 174.900 0.027 0.000 1.267 38 G CA -0.732 44.384 45.100 0.026 0.000 0.937 38 G HN 0.336 nan 8.290 nan 0.000 0.481 39 R N 1.695 122.193 120.500 -0.003 0.000 2.621 39 R HA 0.454 4.795 4.340 0.001 0.000 0.292 39 R C -0.852 175.419 176.300 -0.047 0.000 0.969 39 R CA -0.855 55.238 56.100 -0.012 0.000 0.887 39 R CB 2.149 32.443 30.300 -0.011 0.000 1.180 39 R HN 0.328 nan 8.270 nan 0.000 0.450 40 V N 4.842 124.740 119.914 -0.027 0.000 2.432 40 V HA 0.372 4.493 4.120 0.001 0.000 0.275 40 V C 0.582 176.657 176.094 -0.032 0.000 1.043 40 V CA -0.587 61.696 62.300 -0.030 0.000 0.925 40 V CB 1.180 33.015 31.823 0.020 0.000 0.985 40 V HN 0.469 nan 8.190 nan 0.000 0.466 41 L N 7.533 128.702 121.223 -0.090 0.000 2.343 41 L HA 0.528 4.868 4.340 0.001 0.000 0.275 41 L C -2.132 174.822 176.870 0.141 0.000 1.056 41 L CA -1.872 52.949 54.840 -0.032 0.000 0.804 41 L CB 2.099 44.042 42.059 -0.193 0.000 1.203 41 L HN 0.419 nan 8.230 nan 0.000 0.440 42 P HA 0.047 nan 4.420 nan 0.000 0.275 42 P C -0.417 176.960 177.300 0.129 0.000 1.227 42 P CA -0.273 62.903 63.100 0.126 0.000 0.781 42 P CB 1.218 32.956 31.700 0.064 0.000 0.906 43 V N 3.911 123.840 119.914 0.025 0.000 2.071 43 V HA 0.106 4.226 4.120 0.001 0.000 0.254 43 V C 0.366 176.239 176.094 -0.370 0.000 1.456 43 V CA 0.168 62.299 62.300 -0.281 0.000 1.383 43 V CB -0.404 31.225 31.823 -0.323 0.000 1.433 43 V HN 0.278 nan 8.190 nan 0.000 0.499 44 V N 3.053 122.750 119.914 -0.361 0.000 2.610 44 V HA 0.420 4.541 4.120 0.001 0.000 0.298 44 V C -0.330 175.559 176.094 -0.341 0.000 1.067 44 V CA -0.847 61.269 62.300 -0.307 0.000 0.894 44 V CB 1.910 33.680 31.823 -0.088 0.000 1.015 44 V HN 0.474 nan 8.190 nan 0.000 0.432 45 F N 3.496 123.264 119.950 -0.303 0.000 2.563 45 F HA 0.461 4.989 4.527 0.001 0.000 0.363 45 F C 1.639 177.366 175.800 -0.122 0.000 1.123 45 F CA 2.075 59.817 58.000 -0.429 0.000 1.307 45 F CB 0.739 39.452 39.000 -0.477 0.000 1.115 45 F HN 0.840 nan 8.300 nan 0.000 0.592 46 G N 1.565 110.516 108.800 0.253 0.000 4.526 46 G HA2 -0.465 3.495 3.960 0.001 0.000 0.217 46 G HA3 -0.465 3.495 3.960 0.001 0.000 0.217 46 G C 1.262 176.269 174.900 0.177 0.000 1.428 46 G CA 0.486 45.718 45.100 0.221 0.000 0.928 46 G HN 0.629 nan 8.290 nan 0.000 0.639 47 K N 1.961 122.430 120.400 0.116 0.000 2.063 47 K HA 0.284 4.604 4.320 0.001 0.000 0.208 47 K C 2.855 179.520 176.600 0.108 0.000 1.048 47 K CA 2.945 59.285 56.287 0.089 0.000 0.928 47 K CB -1.061 31.472 32.500 0.055 0.000 0.713 47 K HN 1.141 nan 8.250 nan 0.000 0.442 48 A N 0.879 123.783 122.820 0.139 0.000 1.933 48 A HA -0.199 4.122 4.320 0.001 0.000 0.218 48 A C 2.172 179.861 177.584 0.174 0.000 1.175 48 A CA 2.043 54.184 52.037 0.174 0.000 0.628 48 A CB -0.581 18.562 19.000 0.238 0.000 0.814 48 A HN 0.476 nan 8.150 nan 0.000 0.444 49 K N -0.081 120.464 120.400 0.242 0.000 2.025 49 K HA -0.185 4.135 4.320 0.001 0.000 0.207 49 K C 1.868 178.510 176.600 0.071 0.000 1.049 49 K CA 1.625 57.976 56.287 0.106 0.000 0.933 49 K CB -0.236 32.336 32.500 0.120 0.000 0.714 49 K HN 0.585 nan 8.250 nan 0.000 0.438 50 E N 0.209 120.463 120.200 0.091 0.000 2.049 50 E HA -0.217 4.134 4.350 0.001 0.000 0.198 50 E C 2.022 178.648 176.600 0.043 0.000 1.007 50 E CA 1.906 58.344 56.400 0.063 0.000 0.809 50 E CB -0.129 29.610 29.700 0.064 0.000 0.749 50 E HN 0.110 nan 8.360 nan 0.000 0.450 51 V N 1.195 121.135 119.914 0.044 0.000 2.295 51 V HA -0.251 3.870 4.120 0.001 0.000 0.246 51 V C 2.323 178.417 176.094 0.001 0.000 1.049 51 V CA 1.636 63.951 62.300 0.024 0.000 1.024 51 V CB -0.498 31.342 31.823 0.028 0.000 0.648 51 V HN 0.230 nan 8.190 nan 0.000 0.447 52 L N 0.329 121.549 121.223 -0.005 0.000 1.989 52 L HA -0.204 4.137 4.340 0.001 0.000 0.211 52 L C 2.379 179.204 176.870 -0.075 0.000 1.071 52 L CA 2.113 56.925 54.840 -0.047 0.000 0.749 52 L CB -0.717 41.299 42.059 -0.072 0.000 0.890 52 L HN 0.356 nan 8.230 nan 0.000 0.431 53 E N -0.731 119.443 120.200 -0.043 0.000 2.106 53 E HA -0.254 4.097 4.350 0.001 0.000 0.192 53 E C 2.164 178.761 176.600 -0.005 0.000 0.984 53 E CA 1.145 57.530 56.400 -0.026 0.000 0.806 53 E CB -0.096 29.637 29.700 0.055 0.000 0.750 53 E HN 0.449 nan 8.360 nan 0.000 0.458 54 K N 0.236 120.638 120.400 0.004 0.000 2.026 54 K HA -0.129 4.191 4.320 0.001 0.000 0.208 54 K C 2.040 178.630 176.600 -0.016 0.000 1.048 54 K CA 1.615 57.906 56.287 0.008 0.000 0.929 54 K CB 0.021 32.528 32.500 0.011 0.000 0.713 54 K HN 0.021 nan 8.250 nan 0.000 0.439 55 T N 1.782 116.314 114.554 -0.038 0.000 2.777 55 T HA -0.076 4.275 4.350 0.001 0.000 0.266 55 T C 1.782 176.428 174.700 -0.091 0.000 1.040 55 T CA 0.986 63.049 62.100 -0.062 0.000 1.141 55 T CB -0.062 68.773 68.868 -0.054 0.000 0.868 55 T HN 0.149 nan 8.240 nan 0.000 0.444 56 L N 0.793 121.950 121.223 -0.111 0.000 2.046 56 L HA -0.118 4.223 4.340 0.001 0.000 0.208 56 L C 2.810 179.722 176.870 0.070 0.000 1.077 56 L CA 1.520 56.279 54.840 -0.136 0.000 0.747 56 L CB -0.421 41.343 42.059 -0.491 0.000 0.896 56 L HN 0.320 nan 8.230 nan 0.000 0.432 57 E N 0.679 120.929 120.200 0.084 0.000 2.047 57 E HA -0.284 4.066 4.350 0.001 0.000 0.191 57 E C 1.982 178.604 176.600 0.037 0.000 0.987 57 E CA 1.714 58.221 56.400 0.178 0.000 0.799 57 E CB -0.272 29.516 29.700 0.147 0.000 0.752 57 E HN 0.432 nan 8.360 nan 0.000 0.449 58 E N 0.200 120.386 120.200 -0.023 0.000 2.051 58 E HA -0.192 4.159 4.350 0.001 0.000 0.192 58 E C 2.093 178.600 176.600 -0.155 0.000 0.991 58 E CA 1.739 58.095 56.400 -0.074 0.000 0.799 58 E CB -0.171 29.487 29.700 -0.070 0.000 0.748 58 E HN 0.513 nan 8.360 nan 0.000 0.449 59 I N 0.333 120.772 120.570 -0.218 0.000 2.867 59 I HA -0.054 4.116 4.170 0.001 0.000 0.265 59 I C 0.304 176.238 176.117 -0.307 0.000 1.162 59 I CA 0.204 61.266 61.300 -0.396 0.000 1.471 59 I CB 0.136 37.765 38.000 -0.619 0.000 1.123 59 I HN -0.045 nan 8.210 nan 0.000 0.440 60 K N 1.210 121.493 120.400 -0.195 0.000 3.689 60 K HA -0.156 4.165 4.320 0.001 0.000 0.276 60 K C -2.378 174.119 176.600 -0.171 0.000 0.932 60 K CA -0.165 55.952 56.287 -0.284 0.000 0.758 60 K CB -1.617 30.500 32.500 -0.638 0.000 1.500 60 K HN 0.273 nan 8.250 nan 0.000 0.448 61 P HA 0.097 nan 4.420 nan 0.000 0.276 61 P C 0.056 177.368 177.300 0.020 0.000 1.244 61 P CA -0.257 62.813 63.100 -0.049 0.000 0.801 61 P CB 0.723 32.383 31.700 -0.067 0.000 1.006 62 D N 0.587 120.990 120.400 0.005 0.000 2.194 62 D HA 0.070 4.711 4.640 0.001 0.000 0.204 62 D C 0.686 176.993 176.300 0.010 0.000 0.964 62 D CA 1.311 55.321 54.000 0.017 0.000 0.846 62 D CB 0.370 41.173 40.800 0.006 0.000 0.962 62 D HN 0.364 nan 8.370 nan 0.000 0.490 63 I N 0.223 120.787 120.570 -0.010 0.000 2.582 63 I HA 0.422 4.592 4.170 0.001 0.000 0.292 63 I C -0.918 175.152 176.117 -0.079 0.000 1.066 63 I CA -0.943 60.335 61.300 -0.036 0.000 1.053 63 I CB 2.509 40.486 38.000 -0.038 0.000 1.241 63 I HN -0.251 nan 8.210 nan 0.000 0.421 64 A N 7.288 130.034 122.820 -0.124 0.000 2.332 64 A HA 0.796 5.116 4.320 0.001 0.000 0.300 64 A C -0.912 176.436 177.584 -0.393 0.000 1.153 64 A CA -0.419 51.451 52.037 -0.279 0.000 0.764 64 A CB 0.703 19.572 19.000 -0.218 0.000 1.174 64 A HN 0.492 nan 8.150 nan 0.000 0.467 65 I N 4.188 124.476 120.570 -0.469 0.000 2.354 65 I HA 0.282 4.452 4.170 0.001 0.000 0.286 65 I C -0.456 175.287 176.117 -0.624 0.000 1.007 65 I CA -0.324 60.722 61.300 -0.423 0.000 1.167 65 I CB 0.599 38.444 38.000 -0.258 0.000 1.320 65 I HN 0.563 nan 8.210 nan 0.000 0.458 66 H N 5.486 124.338 119.070 -0.363 0.000 2.517 66 H HA 0.545 5.102 4.556 0.001 0.000 0.317 66 H C -0.375 174.224 175.328 -1.216 0.000 1.080 66 H CA -0.492 55.182 56.048 -0.622 0.000 1.301 66 H CB 2.364 31.896 29.762 -0.383 0.000 1.425 66 H HN 0.233 nan 8.280 nan 0.000 0.471 67 V N 2.185 121.619 119.914 -0.800 0.000 2.715 67 V HA 0.741 4.861 4.120 0.001 0.000 0.310 67 V C 0.650 176.557 176.094 -0.311 0.000 1.054 67 V CA -0.751 61.154 62.300 -0.658 0.000 0.928 67 V CB 2.050 33.703 31.823 -0.282 0.000 1.007 67 V HN 0.965 nan 8.190 nan 0.000 0.437 68 G N 1.841 110.666 108.800 0.042 0.000 2.692 68 G HA2 0.575 4.536 3.960 0.001 0.000 0.291 68 G HA3 0.575 4.536 3.960 0.001 0.000 0.291 68 G C -1.765 173.480 174.900 0.575 0.000 1.423 68 G CA -0.768 44.679 45.100 0.579 0.000 0.843 68 G HN 0.657 nan 8.290 nan 0.000 0.486 69 L N 1.087 122.638 121.223 0.547 0.000 2.319 69 L HA 0.617 4.958 4.340 0.001 0.000 0.280 69 L C 0.316 177.389 176.870 0.337 0.000 1.099 69 L CA -0.612 54.468 54.840 0.401 0.000 0.828 69 L CB 1.219 43.503 42.059 0.375 0.000 1.150 69 L HN 0.633 nan 8.230 nan 0.000 0.442 70 A N 7.362 130.255 122.820 0.121 0.000 2.511 70 A HA 0.580 4.901 4.320 0.001 0.000 0.340 70 A C -2.447 175.007 177.584 -0.216 0.000 1.396 70 A CA -1.508 50.450 52.037 -0.133 0.000 0.887 70 A CB 0.248 19.067 19.000 -0.302 0.000 1.145 70 A HN 0.494 nan 8.150 nan 0.000 0.497 71 P HA 0.297 nan 4.420 nan 0.000 0.264 71 P C 1.177 178.341 177.300 -0.227 0.000 1.193 71 P CA 1.825 64.530 63.100 -0.657 0.000 0.763 71 P CB 0.918 32.356 31.700 -0.437 0.000 0.810 72 G N 2.453 111.195 108.800 -0.097 0.000 2.232 72 G HA2 -0.232 3.729 3.960 0.001 0.000 0.226 72 G HA3 -0.232 3.729 3.960 0.001 0.000 0.226 72 G C 0.327 175.263 174.900 0.061 0.000 0.996 72 G CA -0.503 44.632 45.100 0.059 0.000 0.626 72 G HN 0.529 nan 8.290 nan 0.000 0.509 73 R N 0.982 121.504 120.500 0.036 0.000 2.490 73 R HA 0.501 4.842 4.340 0.001 0.000 0.280 73 R C 1.754 178.134 176.300 0.133 0.000 1.077 73 R CA 0.592 56.755 56.100 0.106 0.000 1.065 73 R CB 0.907 31.272 30.300 0.107 0.000 1.003 73 R HN 0.394 nan 8.270 nan 0.000 0.470 74 S N 0.646 116.451 115.700 0.174 0.000 2.502 74 S HA 0.287 4.758 4.470 0.001 0.000 0.215 74 S C 0.524 175.228 174.600 0.173 0.000 1.009 74 S CA -0.013 58.276 58.200 0.149 0.000 0.908 74 S CB 0.708 63.971 63.200 0.106 0.000 0.801 74 S HN 0.583 nan 8.310 nan 0.000 0.505 75 A N 1.043 124.019 122.820 0.260 0.000 2.524 75 A HA 0.721 5.042 4.320 0.001 0.000 0.286 75 A C -0.492 177.165 177.584 0.123 0.000 1.203 75 A CA -0.914 51.257 52.037 0.223 0.000 0.736 75 A CB 0.472 19.666 19.000 0.324 0.000 1.322 75 A HN 0.202 nan 8.150 nan 0.000 0.424 76 I N 1.952 122.557 120.570 0.060 0.000 2.752 76 I HA 0.191 4.362 4.170 0.001 0.000 0.287 76 I C 0.601 176.583 176.117 -0.224 0.000 1.188 76 I CA 0.839 62.127 61.300 -0.021 0.000 1.427 76 I CB 0.145 38.147 38.000 0.004 0.000 1.365 76 I HN 0.654 nan 8.210 nan 0.000 0.585 77 S N 6.534 122.098 115.700 -0.227 0.000 2.557 77 S HA 0.734 5.205 4.470 0.001 0.000 0.291 77 S C -0.677 173.863 174.600 -0.101 0.000 1.116 77 S CA -0.871 57.085 58.200 -0.406 0.000 0.992 77 S CB 1.734 64.615 63.200 -0.532 0.000 1.028 77 S HN 0.357 nan 8.310 nan 0.000 0.484 78 I N 2.511 123.027 120.570 -0.090 0.000 2.330 78 I HA 0.312 4.483 4.170 0.001 0.000 0.289 78 I C -0.021 176.141 176.117 0.075 0.000 1.001 78 I CA -0.594 60.715 61.300 0.015 0.000 1.193 78 I CB 1.064 39.060 38.000 -0.006 0.000 1.345 78 I HN 0.542 nan 8.210 nan 0.000 0.461 79 E N 6.003 126.294 120.200 0.152 0.000 2.290 79 E HA 0.087 4.438 4.350 0.001 0.000 0.277 79 E C 0.802 177.502 176.600 0.167 0.000 1.035 79 E CA -0.028 56.478 56.400 0.177 0.000 0.873 79 E CB 1.330 31.158 29.700 0.214 0.000 1.029 79 E HN 0.493 nan 8.360 nan 0.000 0.419 80 R N 3.355 123.957 120.500 0.169 0.000 2.090 80 R HA 0.035 4.375 4.340 0.001 0.000 0.228 80 R C 0.967 177.452 176.300 0.308 0.000 1.110 80 R CA 0.969 57.191 56.100 0.203 0.000 0.973 80 R CB 0.246 30.661 30.300 0.191 0.000 0.869 80 R HN 0.620 nan 8.270 nan 0.000 0.440 81 I N -2.812 117.911 120.570 0.256 0.000 2.656 81 I HA 0.586 4.757 4.170 0.001 0.000 0.292 81 I C -1.446 174.774 176.117 0.172 0.000 1.144 81 I CA -1.271 60.169 61.300 0.233 0.000 1.038 81 I CB 2.263 40.375 38.000 0.187 0.000 1.244 81 I HN -0.086 nan 8.210 nan 0.000 0.420 82 A N 5.389 128.325 122.820 0.193 0.000 2.312 82 A HA 0.775 5.095 4.320 0.001 0.000 0.326 82 A C -0.327 177.411 177.584 0.258 0.000 1.172 82 A CA -0.549 51.626 52.037 0.231 0.000 0.821 82 A CB 1.557 20.742 19.000 0.309 0.000 1.166 82 A HN 1.233 nan 8.150 nan 0.000 0.493 83 V N 0.990 120.994 119.914 0.150 0.000 2.628 83 V HA 0.548 4.668 4.120 0.001 0.000 0.306 83 V C -0.049 175.889 176.094 -0.260 0.000 1.045 83 V CA -0.890 61.415 62.300 0.009 0.000 0.905 83 V CB 1.812 33.619 31.823 -0.026 0.000 0.997 83 V HN 0.798 nan 8.190 nan 0.000 0.436 84 N N 3.602 122.011 118.700 -0.486 0.000 3.103 84 N HA 0.551 5.292 4.740 0.001 0.000 0.305 84 N C -0.310 174.956 175.510 -0.408 0.000 1.232 84 N CA 0.799 53.341 53.050 -0.847 0.000 1.190 84 N CB -0.452 37.624 38.487 -0.686 0.000 1.461 84 N HN 1.234 nan 8.380 nan 0.000 0.538 85 A N 1.355 124.002 122.820 -0.289 0.000 2.589 85 A HA 0.617 4.938 4.320 0.001 0.000 0.296 85 A C -1.210 176.319 177.584 -0.091 0.000 1.062 85 A CA -0.669 51.272 52.037 -0.160 0.000 0.686 85 A CB 0.948 19.879 19.000 -0.116 0.000 1.282 85 A HN 0.273 nan 8.150 nan 0.000 0.404 86 I N 1.486 121.998 120.570 -0.097 0.000 2.418 86 I HA 0.441 4.611 4.170 0.001 0.000 0.287 86 I C -1.167 174.885 176.117 -0.107 0.000 1.008 86 I CA -0.225 61.012 61.300 -0.105 0.000 1.104 86 I CB 2.155 39.987 38.000 -0.279 0.000 1.264 86 I HN 0.594 nan 8.210 nan 0.000 0.438 87 D N 5.759 126.134 120.400 -0.042 0.000 2.429 87 D HA 0.395 5.035 4.640 0.001 0.000 0.255 87 D C -0.324 175.988 176.300 0.021 0.000 1.257 87 D CA -0.216 53.764 54.000 -0.034 0.000 0.890 87 D CB 1.314 42.097 40.800 -0.029 0.000 1.267 87 D HN 0.567 nan 8.370 nan 0.000 0.521 88 A N 2.844 125.690 122.820 0.044 0.000 2.444 88 A HA 0.246 4.567 4.320 0.001 0.000 0.273 88 A C 1.518 179.122 177.584 0.034 0.000 1.136 88 A CA -0.257 51.877 52.037 0.163 0.000 0.799 88 A CB 0.208 19.396 19.000 0.314 0.000 1.081 88 A HN 0.633 nan 8.150 nan 0.000 0.509 89 R N 2.731 123.199 120.500 -0.052 0.000 2.193 89 R HA 0.146 4.487 4.340 0.001 0.000 0.213 89 R C 0.445 176.687 176.300 -0.097 0.000 1.055 89 R CA 1.160 57.209 56.100 -0.085 0.000 0.995 89 R CB -0.659 29.572 30.300 -0.115 0.000 0.893 89 R HN 0.754 nan 8.270 nan 0.000 0.459 90 I N -2.897 117.581 120.570 -0.153 0.000 2.969 90 I HA 0.584 4.754 4.170 0.001 0.000 0.307 90 I C -2.955 173.188 176.117 0.045 0.000 1.149 90 I CA -3.703 57.544 61.300 -0.089 0.000 1.008 90 I CB 2.285 40.199 38.000 -0.143 0.000 1.232 90 I HN -0.303 nan 8.210 nan 0.000 0.435 91 P HA 0.097 nan 4.420 nan 0.000 0.270 91 P C -1.148 176.322 177.300 0.283 0.000 1.223 91 P CA 0.045 63.257 63.100 0.185 0.000 0.785 91 P CB 0.330 32.099 31.700 0.114 0.000 0.923 92 D N 0.018 120.579 120.400 0.268 0.000 2.414 92 D HA -0.016 4.625 4.640 0.001 0.000 0.259 92 D C 0.513 176.857 176.300 0.072 0.000 1.269 92 D CA -0.155 53.891 54.000 0.078 0.000 1.028 92 D CB -0.436 40.223 40.800 -0.236 0.000 1.093 92 D HN 0.296 nan 8.370 nan 0.000 0.545 93 N N -1.094 117.612 118.700 0.011 0.000 2.573 93 N HA -0.093 4.647 4.740 0.001 0.000 0.187 93 N C 0.394 175.930 175.510 0.042 0.000 1.107 93 N CA 0.355 53.436 53.050 0.050 0.000 0.918 93 N CB 0.112 38.629 38.487 0.050 0.000 0.966 93 N HN 0.470 nan 8.380 nan 0.000 0.448 94 E N -0.526 119.694 120.200 0.034 0.000 2.499 94 E HA 0.121 4.472 4.350 0.001 0.000 0.199 94 E C 0.759 177.391 176.600 0.053 0.000 1.016 94 E CA -0.255 56.169 56.400 0.041 0.000 0.933 94 E CB 0.660 30.381 29.700 0.035 0.000 1.050 94 E HN 0.350 nan 8.360 nan 0.000 0.462 95 G N 2.225 111.064 108.800 0.066 0.000 2.184 95 G HA2 -0.321 3.640 3.960 0.001 0.000 0.264 95 G HA3 -0.321 3.640 3.960 0.001 0.000 0.264 95 G C 0.170 175.117 174.900 0.080 0.000 0.975 95 G CA 0.144 45.285 45.100 0.068 0.000 0.642 95 G HN 0.166 nan 8.290 nan 0.000 0.536 96 K N 0.421 120.883 120.400 0.104 0.000 2.276 96 K HA 0.430 4.751 4.320 0.001 0.000 0.283 96 K C 0.050 176.749 176.600 0.165 0.000 1.044 96 K CA -0.181 56.175 56.287 0.114 0.000 0.944 96 K CB 1.199 33.777 32.500 0.130 0.000 1.012 96 K HN 0.166 nan 8.250 nan 0.000 0.472 97 K N 4.866 125.317 120.400 0.085 0.000 2.575 97 K HA 0.279 4.600 4.320 0.001 0.000 0.236 97 K C -0.911 175.664 176.600 -0.041 0.000 0.976 97 K CA -0.356 55.976 56.287 0.075 0.000 0.985 97 K CB 0.522 33.057 32.500 0.059 0.000 1.198 97 K HN 0.511 nan 8.250 nan 0.000 0.464 98 I N 3.439 123.902 120.570 -0.180 0.000 2.395 98 I HA 0.174 4.345 4.170 0.001 0.000 0.289 98 I C 0.105 176.104 176.117 -0.197 0.000 1.023 98 I CA -0.281 60.849 61.300 -0.284 0.000 1.350 98 I CB 1.130 38.781 38.000 -0.581 0.000 1.409 98 I HN 0.404 nan 8.210 nan 0.000 0.507 99 E N 5.829 125.946 120.200 -0.137 0.000 2.218 99 E HA 0.176 4.526 4.350 0.001 0.000 0.263 99 E C -1.186 175.359 176.600 -0.092 0.000 0.879 99 E CA -0.604 55.740 56.400 -0.093 0.000 0.762 99 E CB 1.621 31.285 29.700 -0.060 0.000 1.166 99 E HN 0.517 nan 8.360 nan 0.000 0.415 100 D N 2.507 122.855 120.400 -0.086 0.000 2.737 100 D HA -0.151 4.489 4.640 0.001 0.000 0.238 100 D C -0.490 175.757 176.300 -0.088 0.000 1.157 100 D CA 1.326 55.279 54.000 -0.078 0.000 0.694 100 D CB -0.356 40.408 40.800 -0.059 0.000 1.021 100 D HN 0.418 nan 8.370 nan 0.000 0.420 101 E N 0.020 120.154 120.200 -0.111 0.000 2.256 101 E HA 0.436 4.787 4.350 0.001 0.000 0.267 101 E C -2.238 174.291 176.600 -0.119 0.000 0.892 101 E CA -1.596 54.737 56.400 -0.112 0.000 0.775 101 E CB 2.451 32.071 29.700 -0.134 0.000 1.207 101 E HN 0.022 nan 8.360 nan 0.000 0.420 102 P HA 0.281 nan 4.420 nan 0.000 0.276 102 P C 0.690 177.913 177.300 -0.128 0.000 1.252 102 P CA -0.223 62.792 63.100 -0.141 0.000 0.802 102 P CB 1.227 32.851 31.700 -0.126 0.000 1.035 103 I N -0.029 120.426 120.570 -0.191 0.000 2.296 103 I HA -0.037 4.134 4.170 0.001 0.000 0.242 103 I C 0.672 176.739 176.117 -0.084 0.000 1.087 103 I CA 1.218 62.451 61.300 -0.112 0.000 1.393 103 I CB 0.013 37.889 38.000 -0.207 0.000 1.093 103 I HN 0.010 nan 8.210 nan 0.000 0.421 104 V N 2.667 122.501 119.914 -0.134 0.000 2.357 104 V HA 0.290 4.410 4.120 0.001 0.000 0.281 104 V C -2.484 173.561 176.094 -0.082 0.000 1.015 104 V CA -1.554 60.692 62.300 -0.090 0.000 0.827 104 V CB 0.916 32.633 31.823 -0.178 0.000 1.018 104 V HN 0.014 nan 8.190 nan 0.000 0.432 105 P HA 0.274 nan 4.420 nan 0.000 0.262 105 P C 1.080 178.365 177.300 -0.025 0.000 1.199 105 P CA 1.406 64.479 63.100 -0.045 0.000 0.763 105 P CB 0.732 32.413 31.700 -0.031 0.000 0.790 106 G N 2.169 110.953 108.800 -0.027 0.000 2.313 106 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 106 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 106 G C 0.468 175.372 174.900 0.006 0.000 1.023 106 G CA -0.016 45.081 45.100 -0.006 0.000 0.626 106 G HN 0.826 nan 8.290 nan 0.000 0.503 107 A N 1.474 124.300 122.820 0.009 0.000 2.346 107 A HA 0.686 5.007 4.320 0.001 0.000 0.252 107 A C -1.494 176.098 177.584 0.013 0.000 1.089 107 A CA -0.260 51.810 52.037 0.055 0.000 0.797 107 A CB -0.207 18.800 19.000 0.012 0.000 1.047 107 A HN 0.270 nan 8.150 nan 0.000 0.494 108 P HA 0.125 nan 4.420 nan 0.000 0.268 108 P C 0.817 178.046 177.300 -0.118 0.000 1.208 108 P CA 0.104 63.105 63.100 -0.166 0.000 0.777 108 P CB 0.294 31.748 31.700 -0.409 0.000 0.875 109 T N -0.075 114.400 114.554 -0.132 0.000 2.803 109 T HA 0.048 4.398 4.350 0.001 0.000 0.269 109 T C 0.746 175.389 174.700 -0.095 0.000 1.052 109 T CA 1.720 63.748 62.100 -0.120 0.000 1.136 109 T CB -0.158 68.645 68.868 -0.109 0.000 0.864 109 T HN 0.650 nan 8.240 nan 0.000 0.467 110 A N -0.484 122.255 122.820 -0.135 0.000 2.606 110 A HA 0.717 5.037 4.320 0.001 0.000 0.293 110 A C -2.056 175.348 177.584 -0.300 0.000 1.082 110 A CA -0.841 51.142 52.037 -0.090 0.000 0.685 110 A CB 1.092 19.993 19.000 -0.164 0.000 1.284 110 A HN 0.260 nan 8.150 nan 0.000 0.408 111 Y N -0.285 119.990 120.300 -0.041 0.000 2.409 111 Y HA 0.567 5.117 4.550 0.001 0.000 0.343 111 Y C -0.295 175.544 175.900 -0.102 0.000 0.973 111 Y CA -0.364 57.661 58.100 -0.126 0.000 1.064 111 Y CB 1.871 40.256 38.460 -0.125 0.000 1.207 111 Y HN 0.619 nan 8.280 nan 0.000 0.452 112 F N 1.231 121.299 119.950 0.197 0.000 2.471 112 F HA 0.122 4.649 4.527 0.001 0.000 0.353 112 F C 1.099 176.973 175.800 0.122 0.000 1.113 112 F CA -0.298 57.782 58.000 0.134 0.000 1.262 112 F CB 0.863 39.920 39.000 0.094 0.000 1.146 112 F HN 0.394 nan 8.300 nan 0.000 0.578 113 S N 1.211 117.105 115.700 0.324 0.000 2.558 113 S HA -0.039 4.431 4.470 0.001 0.000 0.293 113 S C 1.014 175.706 174.600 0.153 0.000 1.292 113 S CA -0.047 58.270 58.200 0.196 0.000 1.063 113 S CB 0.330 63.630 63.200 0.166 0.000 0.831 113 S HN 0.811 nan 8.310 nan 0.000 0.499 114 T N 3.598 118.211 114.554 0.098 0.000 3.105 114 T HA 0.311 4.662 4.350 0.001 0.000 0.253 114 T C 0.610 175.331 174.700 0.035 0.000 1.047 114 T CA -0.351 61.788 62.100 0.065 0.000 0.944 114 T CB -0.381 68.516 68.868 0.048 0.000 1.016 114 T HN 0.489 nan 8.240 nan 0.000 0.544 115 L N 2.507 123.750 121.223 0.035 0.000 2.461 115 L HA 0.295 4.635 4.340 0.001 0.000 0.272 115 L C -1.777 175.096 176.870 0.005 0.000 1.197 115 L CA -2.103 52.744 54.840 0.012 0.000 0.836 115 L CB 0.171 42.236 42.059 0.010 0.000 1.105 115 L HN -0.017 nan 8.230 nan 0.000 0.477 116 P HA 0.028 nan 4.420 nan 0.000 0.241 116 P C 1.064 178.351 177.300 -0.022 0.000 1.760 116 P CA -0.021 63.069 63.100 -0.016 0.000 1.081 116 P CB -0.376 31.312 31.700 -0.019 0.000 1.975 117 I N -0.841 119.719 120.570 -0.016 0.000 2.194 117 I HA -0.281 3.889 4.170 0.001 0.000 0.246 117 I C 1.560 177.656 176.117 -0.035 0.000 1.093 117 I CA 1.598 62.889 61.300 -0.016 0.000 1.355 117 I CB -0.770 37.233 38.000 0.004 0.000 1.046 117 I HN -0.078 nan 8.210 nan 0.000 0.413 118 K N 1.684 122.060 120.400 -0.040 0.000 2.097 118 K HA -0.070 4.251 4.320 0.001 0.000 0.205 118 K C 2.083 178.645 176.600 -0.064 0.000 1.050 118 K CA 1.463 57.720 56.287 -0.051 0.000 0.938 118 K CB -0.370 32.105 32.500 -0.041 0.000 0.718 118 K HN 0.505 nan 8.250 nan 0.000 0.442 119 K N 0.628 120.999 120.400 -0.050 0.000 2.057 119 K HA -0.007 4.314 4.320 0.001 0.000 0.206 119 K C 2.268 178.833 176.600 -0.058 0.000 1.050 119 K CA 0.991 57.249 56.287 -0.048 0.000 0.935 119 K CB -0.204 32.276 32.500 -0.034 0.000 0.715 119 K HN 0.031 nan 8.250 nan 0.000 0.439 120 I N 1.150 121.687 120.570 -0.055 0.000 2.118 120 I HA -0.367 3.803 4.170 0.001 0.000 0.241 120 I C 2.683 178.747 176.117 -0.089 0.000 1.070 120 I CA 1.423 62.688 61.300 -0.058 0.000 1.327 120 I CB -0.235 37.737 38.000 -0.047 0.000 1.034 120 I HN 0.271 nan 8.210 nan 0.000 0.405 121 M N 0.702 120.226 119.600 -0.127 0.000 2.117 121 M HA -0.271 4.210 4.480 0.001 0.000 0.262 121 M C 2.409 178.456 176.300 -0.422 0.000 1.065 121 M CA 1.844 56.993 55.300 -0.252 0.000 1.114 121 M CB -0.165 32.294 32.600 -0.234 0.000 1.361 121 M HN 0.079 nan 8.290 nan 0.000 0.408 122 K N 0.113 120.360 120.400 -0.256 0.000 2.057 122 K HA -0.249 4.071 4.320 0.001 0.000 0.207 122 K C 1.978 178.531 176.600 -0.077 0.000 1.049 122 K CA 1.765 57.949 56.287 -0.171 0.000 0.931 122 K CB -0.027 32.425 32.500 -0.079 0.000 0.714 122 K HN 0.119 nan 8.250 nan 0.000 0.440 123 K N 0.762 121.125 120.400 -0.061 0.000 2.097 123 K HA -0.019 4.301 4.320 0.001 0.000 0.205 123 K C 1.976 178.581 176.600 0.007 0.000 1.050 123 K CA 0.949 57.225 56.287 -0.019 0.000 0.938 123 K CB -0.070 32.415 32.500 -0.024 0.000 0.718 123 K HN 0.131 nan 8.250 nan 0.000 0.442 124 L N -0.371 120.849 121.223 -0.004 0.000 2.046 124 L HA -0.238 4.102 4.340 0.001 0.000 0.208 124 L C 2.210 179.178 176.870 0.163 0.000 1.077 124 L CA 1.599 56.472 54.840 0.056 0.000 0.747 124 L CB -0.527 41.563 42.059 0.052 0.000 0.896 124 L HN 0.423 nan 8.230 nan 0.000 0.432 125 H N -0.319 118.760 119.070 0.016 0.000 2.353 125 H HA -0.170 4.387 4.556 0.002 0.000 0.300 125 H C 2.088 177.424 175.328 0.014 0.000 1.090 125 H CA 1.278 57.338 56.048 0.020 0.000 1.327 125 H CB 0.130 29.907 29.762 0.025 0.000 1.383 125 H HN 0.448 nan 8.280 nan 0.000 0.508 126 E N 0.551 120.833 120.200 0.137 0.000 2.265 126 E HA -0.141 4.210 4.350 0.001 0.000 0.196 126 E C 1.880 178.510 176.600 0.049 0.000 0.996 126 E CA 0.366 56.809 56.400 0.072 0.000 0.832 126 E CB 0.091 29.818 29.700 0.046 0.000 0.756 126 E HN 0.113 nan 8.360 nan 0.000 0.491 127 R N -0.161 120.370 120.500 0.052 0.000 2.310 127 R HA 0.063 4.404 4.340 0.001 0.000 0.202 127 R C 0.771 177.091 176.300 0.033 0.000 0.933 127 R CA 0.641 56.761 56.100 0.033 0.000 1.054 127 R CB -0.095 30.220 30.300 0.026 0.000 0.985 127 R HN 0.234 nan 8.270 nan 0.000 0.489 128 G N 0.413 109.238 108.800 0.042 0.000 2.147 128 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 128 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 128 G C -0.026 174.891 174.900 0.029 0.000 1.005 128 G CA 0.326 45.441 45.100 0.026 0.000 0.713 128 G HN 0.302 nan 8.290 nan 0.000 0.515 129 I N 2.150 122.754 120.570 0.057 0.000 2.328 129 I HA 0.290 4.461 4.170 0.001 0.000 0.287 129 I C -1.881 174.299 176.117 0.106 0.000 1.012 129 I CA -2.467 58.873 61.300 0.065 0.000 1.195 129 I CB 1.708 39.742 38.000 0.058 0.000 1.350 129 I HN -0.115 nan 8.210 nan 0.000 0.464 130 P HA 0.260 nan 4.420 nan 0.000 0.271 130 P C -0.855 176.554 177.300 0.182 0.000 1.220 130 P CA -0.010 63.143 63.100 0.089 0.000 0.768 130 P CB 1.268 33.007 31.700 0.065 0.000 0.848 131 A N 3.581 126.584 122.820 0.305 0.000 2.589 131 A HA 0.752 5.073 4.320 0.001 0.000 0.296 131 A C -1.649 176.168 177.584 0.387 0.000 1.062 131 A CA -0.610 51.577 52.037 0.250 0.000 0.686 131 A CB 1.220 20.317 19.000 0.162 0.000 1.282 131 A HN 0.610 nan 8.150 nan 0.000 0.404 132 Y N 0.011 120.400 120.300 0.148 0.000 2.655 132 Y HA 0.805 5.356 4.550 0.000 0.000 0.336 132 Y C -0.956 174.997 175.900 0.090 0.000 1.154 132 Y CA -1.731 56.442 58.100 0.121 0.000 1.055 132 Y CB 0.904 39.430 38.460 0.110 0.000 1.295 132 Y HN 0.441 nan 8.280 nan 0.000 0.465 133 I N 2.585 123.291 120.570 0.226 0.000 2.352 133 I HA 0.243 4.414 4.170 0.001 0.000 0.290 133 I C 0.260 176.519 176.117 0.236 0.000 1.036 133 I CA -0.007 61.375 61.300 0.136 0.000 1.336 133 I CB 1.045 39.112 38.000 0.112 0.000 1.407 133 I HN 0.728 nan 8.210 nan 0.000 0.497 134 S N 5.121 120.902 115.700 0.135 0.000 2.508 134 S HA 0.336 4.807 4.470 0.001 0.000 0.284 134 S C 0.664 175.365 174.600 0.168 0.000 1.192 134 S CA -0.515 57.803 58.200 0.197 0.000 1.070 134 S CB 0.444 63.735 63.200 0.151 0.000 1.004 134 S HN 0.628 nan 8.310 nan 0.000 0.493 135 N N 1.954 120.751 118.700 0.162 0.000 2.236 135 N HA 0.177 4.917 4.740 0.001 0.000 0.196 135 N C -0.783 174.800 175.510 0.122 0.000 1.114 135 N CA -0.180 52.955 53.050 0.143 0.000 0.859 135 N CB 0.772 39.337 38.487 0.129 0.000 0.982 135 N HN 0.377 nan 8.380 nan 0.000 0.493 136 S N -0.276 115.492 115.700 0.114 0.000 2.619 136 S HA 0.571 5.042 4.470 0.001 0.000 0.280 136 S C -0.299 174.352 174.600 0.085 0.000 1.150 136 S CA -0.696 57.556 58.200 0.086 0.000 0.978 136 S CB 1.261 64.498 63.200 0.062 0.000 1.041 136 S HN 0.155 nan 8.310 nan 0.000 0.485 137 A N 3.264 126.128 122.820 0.072 0.000 2.302 137 A HA 0.632 4.953 4.320 0.001 0.000 0.219 137 A C 1.355 178.962 177.584 0.038 0.000 1.243 137 A CA 0.532 52.612 52.037 0.071 0.000 0.856 137 A CB -1.361 17.616 19.000 -0.039 0.000 0.893 137 A HN 2.091 nan 8.150 nan 0.000 0.491 138 G N -0.947 107.866 108.800 0.022 0.000 2.693 138 G HA2 -0.160 3.801 3.960 0.001 0.000 0.226 138 G HA3 -0.160 3.801 3.960 0.001 0.000 0.226 138 G C -0.051 174.873 174.900 0.041 0.000 1.354 138 G CA -0.074 45.037 45.100 0.018 0.000 0.873 138 G HN 0.737 nan 8.290 nan 0.000 0.562 139 L N -0.267 120.999 121.223 0.072 0.000 3.425 139 L HA 0.367 4.708 4.340 0.001 0.000 0.330 139 L C 0.299 177.292 176.870 0.204 0.000 1.317 139 L CA -0.420 54.476 54.840 0.094 0.000 0.940 139 L CB 0.207 42.292 42.059 0.044 0.000 1.378 139 L HN 0.596 nan 8.230 nan 0.000 0.611 140 Y N -0.245 120.075 120.300 0.034 0.000 3.211 140 Y HA 0.353 4.904 4.550 0.001 0.000 0.345 140 Y C 1.261 177.149 175.900 -0.020 0.000 1.334 140 Y CA -0.165 57.966 58.100 0.052 0.000 0.933 140 Y CB 0.337 38.736 38.460 -0.101 0.000 1.250 140 Y HN -0.094 nan 8.280 nan 0.000 0.831 141 L N -0.054 120.716 121.223 -0.756 0.000 2.141 141 L HA -0.127 4.213 4.340 0.001 0.000 0.209 141 L C 2.250 178.961 176.870 -0.265 0.000 1.094 141 L CA 1.602 55.992 54.840 -0.750 0.000 0.763 141 L CB -0.609 40.638 42.059 -1.355 0.000 0.908 141 L HN 0.485 nan 8.230 nan 0.000 0.437 142 S N -0.218 115.308 115.700 -0.289 0.000 2.348 142 S HA -0.236 4.235 4.470 0.001 0.000 0.221 142 S C 1.786 176.169 174.600 -0.361 0.000 1.033 142 S CA 1.888 59.930 58.200 -0.264 0.000 1.010 142 S CB -0.501 62.456 63.200 -0.405 0.000 0.891 142 S HN 0.520 nan 8.310 nan 0.000 0.442 143 N N 0.137 118.738 118.700 -0.165 0.000 2.188 143 N HA -0.152 4.589 4.740 0.001 0.000 0.184 143 N C 1.636 177.217 175.510 0.117 0.000 1.018 143 N CA 1.151 54.176 53.050 -0.042 0.000 0.858 143 N CB -0.382 38.121 38.487 0.027 0.000 0.989 143 N HN 0.429 nan 8.380 nan 0.000 0.426 144 Y N 0.455 120.774 120.300 0.032 0.000 2.081 144 Y HA -0.213 4.337 4.550 0.001 0.000 0.280 144 Y C 2.106 178.074 175.900 0.112 0.000 1.163 144 Y CA 1.747 59.907 58.100 0.100 0.000 1.135 144 Y CB -0.603 37.938 38.460 0.135 0.000 0.970 144 Y HN -0.029 nan 8.280 nan 0.000 0.498 145 V N 0.543 120.561 119.914 0.174 0.000 2.358 145 V HA -0.340 3.781 4.120 0.001 0.000 0.246 145 V C 2.521 178.571 176.094 -0.074 0.000 1.047 145 V CA 2.074 64.387 62.300 0.022 0.000 1.035 145 V CB -0.614 31.329 31.823 0.199 0.000 0.658 145 V HN 0.577 nan 8.190 nan 0.000 0.452 146 M N -1.082 118.561 119.600 0.072 0.000 2.108 146 M HA -0.267 4.213 4.480 0.001 0.000 0.261 146 M C 2.207 178.549 176.300 0.071 0.000 1.066 146 M CA 2.311 57.682 55.300 0.120 0.000 1.107 146 M CB -0.308 32.358 32.600 0.111 0.000 1.356 146 M HN 0.486 nan 8.290 nan 0.000 0.406 147 Y N 0.694 120.987 120.300 -0.012 0.000 2.184 147 Y HA -0.169 4.381 4.550 0.001 0.000 0.290 147 Y C 1.847 177.728 175.900 -0.032 0.000 1.129 147 Y CA 1.766 59.880 58.100 0.023 0.000 1.144 147 Y CB -0.224 38.255 38.460 0.032 0.000 0.995 147 Y HN 0.172 nan 8.280 nan 0.000 0.513 148 L N -1.023 120.197 121.223 -0.006 0.000 2.131 148 L HA -0.214 4.127 4.340 0.001 0.000 0.210 148 L C 2.773 179.572 176.870 -0.119 0.000 1.092 148 L CA 1.529 56.326 54.840 -0.071 0.000 0.759 148 L CB -0.703 41.252 42.059 -0.174 0.000 0.903 148 L HN 0.212 nan 8.230 nan 0.000 0.435 149 S N 0.034 115.631 115.700 -0.173 0.000 2.368 149 S HA -0.101 4.369 4.470 0.001 0.000 0.224 149 S C 1.962 176.457 174.600 -0.175 0.000 1.029 149 S CA 1.057 59.170 58.200 -0.146 0.000 0.988 149 S CB -0.118 63.014 63.200 -0.114 0.000 0.838 149 S HN 0.294 nan 8.310 nan 0.000 0.462 150 L N 0.373 121.427 121.223 -0.282 0.000 2.156 150 L HA -0.023 4.317 4.340 0.001 0.000 0.208 150 L C 2.501 178.835 176.870 -0.894 0.000 1.095 150 L CA 1.474 56.013 54.840 -0.502 0.000 0.770 150 L CB -0.543 41.219 42.059 -0.496 0.000 0.914 150 L HN 0.429 nan 8.230 nan 0.000 0.439 151 H N -0.913 117.574 119.070 -0.973 0.000 2.357 151 H HA -0.232 4.325 4.556 0.001 0.000 0.301 151 H C 2.294 177.385 175.328 -0.396 0.000 1.082 151 H CA 2.073 57.665 56.048 -0.760 0.000 1.342 151 H CB -0.026 29.479 29.762 -0.429 0.000 1.389 151 H HN 0.337 nan 8.280 nan 0.000 0.511 152 H N -0.997 117.822 119.070 -0.418 0.000 2.387 152 H HA -0.118 4.439 4.556 0.001 0.000 0.299 152 H C 2.559 177.614 175.328 -0.455 0.000 1.099 152 H CA 1.715 57.514 56.048 -0.416 0.000 1.315 152 H CB -0.100 29.462 29.762 -0.333 0.000 1.380 152 H HN 0.319 nan 8.280 nan 0.000 0.513 153 S N -0.684 114.866 115.700 -0.249 0.000 2.348 153 S HA -0.146 4.325 4.470 0.001 0.000 0.221 153 S C 2.364 176.817 174.600 -0.245 0.000 1.033 153 S CA 1.076 59.143 58.200 -0.222 0.000 1.010 153 S CB -0.633 62.461 63.200 -0.178 0.000 0.891 153 S HN 0.602 nan 8.310 nan 0.000 0.442 154 A N -0.044 122.590 122.820 -0.310 0.000 1.969 154 A HA -0.014 4.307 4.320 0.001 0.000 0.218 154 A C 2.310 179.768 177.584 -0.209 0.000 1.169 154 A CA 2.074 53.992 52.037 -0.198 0.000 0.635 154 A CB -1.147 17.791 19.000 -0.103 0.000 0.810 154 A HN 0.577 nan 8.150 nan 0.000 0.445 155 T N -1.111 113.228 114.554 -0.359 0.000 2.937 155 T HA 0.039 4.390 4.350 0.001 0.000 0.260 155 T C 1.635 176.149 174.700 -0.309 0.000 1.051 155 T CA 1.590 63.471 62.100 -0.364 0.000 1.141 155 T CB 0.001 68.521 68.868 -0.581 0.000 0.879 155 T HN 0.444 nan 8.240 nan 0.000 0.459 156 K N -0.580 119.594 120.400 -0.378 0.000 2.402 156 K HA 0.405 4.726 4.320 0.001 0.000 0.203 156 K C 1.284 177.823 176.600 -0.101 0.000 1.077 156 K CA 0.461 56.571 56.287 -0.295 0.000 1.051 156 K CB 0.999 33.165 32.500 -0.556 0.000 0.907 156 K HN 0.228 nan 8.250 nan 0.000 0.554 157 G N 0.813 109.548 108.800 -0.108 0.000 2.199 157 G HA2 -0.314 3.646 3.960 0.001 0.000 0.254 157 G HA3 -0.314 3.646 3.960 0.001 0.000 0.254 157 G C -0.216 174.745 174.900 0.102 0.000 0.982 157 G CA 0.816 45.920 45.100 0.008 0.000 0.632 157 G HN 0.377 nan 8.290 nan 0.000 0.529 158 Y N -0.756 119.540 120.300 -0.007 0.000 2.553 158 Y HA 0.806 5.357 4.550 0.001 0.000 0.347 158 Y C -2.807 173.157 175.900 0.105 0.000 1.019 158 Y CA -2.856 55.259 58.100 0.024 0.000 1.032 158 Y CB 1.325 39.794 38.460 0.014 0.000 1.284 158 Y HN 0.071 nan 8.280 nan 0.000 0.466 159 P HA 0.138 nan 4.420 nan 0.000 0.272 159 P C -0.614 176.715 177.300 0.049 0.000 1.223 159 P CA -0.161 63.004 63.100 0.109 0.000 0.784 159 P CB 1.796 33.515 31.700 0.032 0.000 0.923 160 K N 0.887 121.319 120.400 0.052 0.000 2.103 160 K HA 0.088 4.409 4.320 0.001 0.000 0.204 160 K C 1.094 177.699 176.600 0.008 0.000 1.052 160 K CA 1.511 57.814 56.287 0.026 0.000 0.945 160 K CB -0.199 32.317 32.500 0.027 0.000 0.722 160 K HN 0.472 nan 8.250 nan 0.000 0.443 161 M N 0.082 119.684 119.600 0.003 0.000 2.243 161 M HA 0.266 4.747 4.480 0.001 0.000 0.324 161 M C -0.945 175.348 176.300 -0.012 0.000 1.031 161 M CA -0.405 54.893 55.300 -0.003 0.000 0.949 161 M CB 2.299 34.895 32.600 -0.008 0.000 1.615 161 M HN -0.129 nan 8.290 nan 0.000 0.430 162 S N 1.942 117.643 115.700 0.002 0.000 2.547 162 S HA 0.967 5.438 4.470 0.001 0.000 0.281 162 S C -0.762 173.876 174.600 0.065 0.000 1.118 162 S CA -0.403 57.811 58.200 0.023 0.000 0.947 162 S CB 1.809 65.025 63.200 0.027 0.000 1.053 162 S HN 0.954 nan 8.310 nan 0.000 0.482 163 G N 1.959 110.818 108.800 0.098 0.000 2.548 163 G HA2 0.626 4.587 3.960 0.001 0.000 0.301 163 G HA3 0.626 4.587 3.960 0.001 0.000 0.301 163 G C -2.367 172.650 174.900 0.195 0.000 1.349 163 G CA -0.523 44.664 45.100 0.146 0.000 0.792 163 G HN 0.615 nan 8.290 nan 0.000 0.481 164 F N -0.102 119.878 119.950 0.051 0.000 2.569 164 F HA 0.788 5.315 4.527 0.000 0.000 0.312 164 F C -0.703 175.075 175.800 -0.038 0.000 1.109 164 F CA -0.951 57.060 58.000 0.019 0.000 0.919 164 F CB 1.988 40.998 39.000 0.016 0.000 1.211 164 F HN 0.328 nan 8.300 nan 0.000 0.446 165 I N 4.977 125.410 120.570 -0.230 0.000 2.436 165 I HA 0.283 4.454 4.170 0.001 0.000 0.289 165 I C -0.955 175.138 176.117 -0.040 0.000 1.010 165 I CA -0.558 60.700 61.300 -0.070 0.000 1.098 165 I CB 1.792 39.721 38.000 -0.118 0.000 1.266 165 I HN 0.588 nan 8.210 nan 0.000 0.434 166 H N 4.409 123.612 119.070 0.222 0.000 2.473 166 H HA 0.562 5.118 4.556 0.001 0.000 0.327 166 H C -0.518 174.864 175.328 0.090 0.000 1.105 166 H CA -0.529 55.652 56.048 0.222 0.000 1.280 166 H CB 1.751 31.639 29.762 0.210 0.000 1.450 166 H HN 0.378 nan 8.280 nan 0.000 0.492 167 V N 2.140 122.209 119.914 0.257 0.000 2.628 167 V HA 0.591 4.712 4.120 0.001 0.000 0.306 167 V C -2.804 173.366 176.094 0.127 0.000 1.045 167 V CA -2.785 59.604 62.300 0.148 0.000 0.905 167 V CB 1.862 33.754 31.823 0.115 0.000 0.997 167 V HN 0.576 nan 8.190 nan 0.000 0.436 168 P HA 0.263 nan 4.420 nan 0.000 0.273 168 P C -0.847 176.516 177.300 0.105 0.000 1.250 168 P CA -0.132 63.012 63.100 0.074 0.000 0.793 168 P CB 0.117 31.887 31.700 0.118 0.000 1.011 169 Y N -0.073 120.287 120.300 0.101 0.000 2.757 169 Y HA -0.031 4.520 4.550 0.002 0.000 0.344 169 Y C 1.355 177.309 175.900 0.091 0.000 1.263 169 Y CA 0.397 58.548 58.100 0.086 0.000 1.493 169 Y CB -0.650 37.844 38.460 0.056 0.000 1.342 169 Y HN 0.164 nan 8.280 nan 0.000 0.627 170 I N 0.935 121.676 120.570 0.285 0.000 2.677 170 I HA 0.342 4.512 4.170 0.001 0.000 0.305 170 I C -2.078 174.120 176.117 0.135 0.000 0.988 170 I CA -2.505 58.914 61.300 0.199 0.000 1.260 170 I CB 1.352 39.478 38.000 0.210 0.000 1.410 170 I HN 0.298 nan 8.210 nan 0.000 0.523 171 P HA -0.224 nan 4.420 nan 0.000 0.216 171 P C 1.256 178.566 177.300 0.017 0.000 1.150 171 P CA 1.669 64.800 63.100 0.052 0.000 0.837 171 P CB -0.096 31.635 31.700 0.051 0.000 0.786 172 E N 0.431 120.645 120.200 0.023 0.000 2.265 172 E HA -0.238 4.112 4.350 0.001 0.000 0.196 172 E C 1.619 178.201 176.600 -0.031 0.000 0.996 172 E CA 0.992 57.390 56.400 -0.003 0.000 0.832 172 E CB -0.727 28.974 29.700 0.001 0.000 0.756 172 E HN 0.358 nan 8.360 nan 0.000 0.491 173 Q N -0.070 119.710 119.800 -0.033 0.000 2.369 173 Q HA -0.026 4.315 4.340 0.001 0.000 0.206 173 Q C 1.965 177.817 176.000 -0.248 0.000 0.963 173 Q CA 0.512 56.249 55.803 -0.111 0.000 0.894 173 Q CB 0.180 28.886 28.738 -0.053 0.000 0.965 173 Q HN 0.400 nan 8.270 nan 0.000 0.475 174 I N 0.554 121.004 120.570 -0.201 0.000 2.617 174 I HA -0.170 4.001 4.170 0.001 0.000 0.256 174 I C 2.051 178.085 176.117 -0.139 0.000 1.167 174 I CA 0.705 61.876 61.300 -0.215 0.000 1.469 174 I CB -0.747 37.179 38.000 -0.124 0.000 1.098 174 I HN 0.201 nan 8.210 nan 0.000 0.436 175 I N 1.261 121.773 120.570 -0.095 0.000 2.151 175 I HA -0.305 3.865 4.170 0.001 0.000 0.243 175 I C 2.168 178.245 176.117 -0.067 0.000 1.080 175 I CA 1.753 63.014 61.300 -0.064 0.000 1.339 175 I CB -1.380 36.593 38.000 -0.045 0.000 1.039 175 I HN 0.215 nan 8.210 nan 0.000 0.409 176 D N 0.661 121.014 120.400 -0.078 0.000 2.348 176 D HA -0.118 4.523 4.640 0.001 0.000 0.216 176 D C 1.890 178.145 176.300 -0.075 0.000 0.970 176 D CA 0.760 54.719 54.000 -0.068 0.000 0.889 176 D CB 0.119 40.879 40.800 -0.066 0.000 0.912 176 D HN 0.287 nan 8.370 nan 0.000 0.524 177 K N -0.589 119.751 120.400 -0.100 0.000 2.400 177 K HA 0.121 4.441 4.320 0.001 0.000 0.194 177 K C 1.624 178.185 176.600 -0.066 0.000 1.033 177 K CA 0.087 56.316 56.287 -0.096 0.000 1.021 177 K CB 0.552 32.961 32.500 -0.150 0.000 0.808 177 K HN 0.238 nan 8.250 nan 0.000 0.505 178 I N 0.893 121.429 120.570 -0.056 0.000 2.286 178 I HA -0.155 4.015 4.170 0.001 0.000 0.245 178 I C 2.478 178.577 176.117 -0.029 0.000 1.104 178 I CA 1.243 62.520 61.300 -0.039 0.000 1.397 178 I CB -0.565 37.415 38.000 -0.033 0.000 1.072 178 I HN 0.206 nan 8.210 nan 0.000 0.417 179 G N 1.170 109.953 108.800 -0.030 0.000 2.491 179 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 179 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 179 G C 1.586 176.473 174.900 -0.022 0.000 1.180 179 G CA 0.737 45.823 45.100 -0.024 0.000 0.774 179 G HN 0.343 nan 8.290 nan 0.000 0.562 180 K N 0.869 121.253 120.400 -0.027 0.000 2.589 180 K HA 0.113 4.433 4.320 0.001 0.000 0.195 180 K C 1.737 178.326 176.600 -0.018 0.000 1.042 180 K CA 0.319 56.592 56.287 -0.023 0.000 0.940 180 K CB -0.217 32.265 32.500 -0.030 0.000 0.776 180 K HN 0.530 nan 8.250 nan 0.000 0.487 181 G N 1.058 109.848 108.800 -0.018 0.000 2.833 181 G HA2 -0.355 3.606 3.960 0.001 0.000 0.260 181 G HA3 -0.355 3.606 3.960 0.001 0.000 0.260 181 G C -0.376 174.517 174.900 -0.012 0.000 1.412 181 G CA 0.015 45.107 45.100 -0.013 0.000 0.986 181 G HN 0.356 nan 8.290 nan 0.000 0.556 182 Q N 0.457 120.253 119.800 -0.007 0.000 2.394 182 Q HA 0.400 4.741 4.340 0.001 0.000 0.303 182 Q C 0.073 176.068 176.000 -0.007 0.000 1.117 182 Q CA 0.998 56.800 55.803 -0.002 0.000 0.966 182 Q CB 1.008 29.750 28.738 0.006 0.000 1.275 182 Q HN 1.846 nan 8.270 nan 0.000 0.429 183 V N 5.773 125.688 119.914 0.001 0.000 2.385 183 V HA 0.519 4.640 4.120 0.001 0.000 0.277 183 V C -2.517 173.588 176.094 0.019 0.000 1.012 183 V CA -1.935 60.361 62.300 -0.006 0.000 0.832 183 V CB 1.208 33.025 31.823 -0.010 0.000 1.028 183 V HN 0.873 nan 8.190 nan 0.000 0.436 184 P HA 0.405 nan 4.420 nan 0.000 0.272 184 P C -2.693 174.679 177.300 0.119 0.000 1.223 184 P CA -0.991 62.175 63.100 0.110 0.000 0.784 184 P CB -0.132 31.700 31.700 0.219 0.000 0.923 185 P HA 0.177 nan 4.420 nan 0.000 0.270 185 P C -0.534 176.875 177.300 0.181 0.000 1.223 185 P CA -0.053 63.125 63.100 0.130 0.000 0.785 185 P CB 0.473 32.242 31.700 0.115 0.000 0.923 186 S N 0.455 116.241 115.700 0.142 0.000 2.638 186 S HA 0.831 5.301 4.470 0.001 0.000 0.274 186 S C -1.063 173.611 174.600 0.123 0.000 1.157 186 S CA -0.835 57.461 58.200 0.161 0.000 0.826 186 S CB 1.601 64.883 63.200 0.137 0.000 1.139 186 S HN 0.476 nan 8.310 nan 0.000 0.474 187 M N 2.259 121.935 119.600 0.127 0.000 2.433 187 M HA 0.495 4.975 4.480 0.001 0.000 0.290 187 M C -0.460 175.901 176.300 0.101 0.000 1.173 187 M CA -0.418 54.941 55.300 0.098 0.000 0.905 187 M CB 2.306 34.959 32.600 0.088 0.000 1.692 187 M HN 1.081 nan 8.290 nan 0.000 0.462 188 S N 2.643 118.392 115.700 0.081 0.000 2.558 188 S HA -0.018 4.453 4.470 0.001 0.000 0.288 188 S C 0.658 175.318 174.600 0.099 0.000 1.318 188 S CA -0.065 58.192 58.200 0.095 0.000 1.056 188 S CB 0.397 63.639 63.200 0.070 0.000 0.853 188 S HN 0.829 nan 8.310 nan 0.000 0.505 189 Y N 2.958 123.285 120.300 0.046 0.000 2.165 189 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 189 Y C 1.976 177.896 175.900 0.033 0.000 1.155 189 Y CA 2.384 60.510 58.100 0.043 0.000 1.164 189 Y CB -0.566 37.918 38.460 0.040 0.000 0.978 189 Y HN 0.829 nan 8.280 nan 0.000 0.513 190 E N 0.101 120.284 120.200 -0.028 0.000 2.085 190 E HA -0.276 4.075 4.350 0.001 0.000 0.194 190 E C 2.363 178.877 176.600 -0.143 0.000 0.994 190 E CA 1.931 58.277 56.400 -0.089 0.000 0.801 190 E CB -0.535 29.184 29.700 0.033 0.000 0.743 190 E HN 0.659 nan 8.360 nan 0.000 0.453 191 M N 0.340 119.890 119.600 -0.082 0.000 2.175 191 M HA -0.171 4.309 4.480 0.001 0.000 0.264 191 M C 1.636 177.876 176.300 -0.100 0.000 1.063 191 M CA 1.592 56.855 55.300 -0.062 0.000 1.119 191 M CB 0.097 32.689 32.600 -0.013 0.000 1.377 191 M HN 0.038 nan 8.290 nan 0.000 0.415 192 E N 0.235 120.346 120.200 -0.147 0.000 2.072 192 E HA -0.224 4.127 4.350 0.001 0.000 0.191 192 E C 1.939 178.397 176.600 -0.236 0.000 0.985 192 E CA 1.366 57.672 56.400 -0.157 0.000 0.801 192 E CB -0.306 29.317 29.700 -0.127 0.000 0.750 192 E HN 0.447 nan 8.360 nan 0.000 0.452 193 L N 1.735 122.705 121.223 -0.422 0.000 1.994 193 L HA -0.199 4.142 4.340 0.001 0.000 0.208 193 L C 2.293 179.054 176.870 -0.181 0.000 1.071 193 L CA 1.956 56.585 54.840 -0.352 0.000 0.745 193 L CB -0.407 41.367 42.059 -0.476 0.000 0.892 193 L HN 0.058 nan 8.230 nan 0.000 0.431 194 E N -0.540 119.569 120.200 -0.150 0.000 2.130 194 E HA -0.266 4.084 4.350 0.001 0.000 0.196 194 E C 1.935 178.491 176.600 -0.073 0.000 0.998 194 E CA 1.217 57.564 56.400 -0.088 0.000 0.806 194 E CB -0.210 29.452 29.700 -0.063 0.000 0.738 194 E HN 0.639 nan 8.360 nan 0.000 0.459 195 A N 0.482 123.256 122.820 -0.076 0.000 2.168 195 A HA -0.052 4.269 4.320 0.001 0.000 0.215 195 A C 2.122 179.668 177.584 -0.064 0.000 1.152 195 A CA 1.159 53.163 52.037 -0.054 0.000 0.716 195 A CB -0.200 18.778 19.000 -0.038 0.000 0.794 195 A HN 0.319 nan 8.150 nan 0.000 0.465 196 V N -2.515 117.348 119.914 -0.084 0.000 3.431 196 V HA 0.123 4.244 4.120 0.001 0.000 0.253 196 V C 1.722 177.766 176.094 -0.083 0.000 1.184 196 V CA 1.435 63.680 62.300 -0.091 0.000 1.104 196 V CB -0.319 31.438 31.823 -0.110 0.000 0.799 196 V HN 0.401 nan 8.190 nan 0.000 0.462 197 K N 0.339 120.694 120.400 -0.074 0.000 2.097 197 K HA -0.026 4.295 4.320 0.001 0.000 0.205 197 K C 2.095 178.664 176.600 -0.052 0.000 1.050 197 K CA 1.618 57.868 56.287 -0.061 0.000 0.938 197 K CB -0.252 32.215 32.500 -0.055 0.000 0.718 197 K HN 0.477 nan 8.250 nan 0.000 0.442 198 V N 1.501 121.387 119.914 -0.048 0.000 2.261 198 V HA -0.182 3.938 4.120 0.001 0.000 0.246 198 V C -1.123 174.945 176.094 -0.042 0.000 1.047 198 V CA 1.784 64.061 62.300 -0.038 0.000 1.015 198 V CB -1.133 30.672 31.823 -0.031 0.000 0.642 198 V HN 0.188 nan 8.190 nan 0.000 0.446 199 P HA -0.194 nan 4.420 nan 0.000 0.217 199 P C 1.750 179.018 177.300 -0.053 0.000 1.151 199 P CA 1.784 64.852 63.100 -0.054 0.000 0.849 199 P CB -0.090 31.569 31.700 -0.068 0.000 0.787 200 I N -0.653 119.883 120.570 -0.057 0.000 2.163 200 I HA -0.231 3.940 4.170 0.001 0.000 0.240 200 I C 2.367 178.461 176.117 -0.039 0.000 1.081 200 I CA 1.565 62.834 61.300 -0.052 0.000 1.353 200 I CB -0.747 37.221 38.000 -0.054 0.000 1.054 200 I HN -0.020 nan 8.210 nan 0.000 0.407 201 E N 0.448 120.626 120.200 -0.036 0.000 2.058 201 E HA -0.242 4.109 4.350 0.001 0.000 0.194 201 E C 2.296 178.880 176.600 -0.026 0.000 0.997 201 E CA 1.930 58.313 56.400 -0.029 0.000 0.801 201 E CB -0.218 29.466 29.700 -0.027 0.000 0.746 201 E HN 0.487 nan 8.360 nan 0.000 0.450 202 V N -0.411 119.486 119.914 -0.028 0.000 2.719 202 V HA -0.018 4.103 4.120 0.001 0.000 0.252 202 V C 2.042 178.122 176.094 -0.023 0.000 1.065 202 V CA 1.592 63.877 62.300 -0.025 0.000 1.086 202 V CB -0.124 31.683 31.823 -0.027 0.000 0.700 202 V HN 0.235 nan 8.190 nan 0.000 0.467 203 A N 0.647 123.451 122.820 -0.027 0.000 1.873 203 A HA -0.031 4.290 4.320 0.001 0.000 0.215 203 A C 2.197 179.770 177.584 -0.019 0.000 1.186 203 A CA 2.064 54.087 52.037 -0.024 0.000 0.616 203 A CB -0.712 18.270 19.000 -0.030 0.000 0.823 203 A HN 0.593 nan 8.150 nan 0.000 0.442 204 L N -0.735 120.477 121.223 -0.020 0.000 2.042 204 L HA -0.231 4.109 4.340 0.001 0.000 0.210 204 L C 2.691 179.554 176.870 -0.013 0.000 1.076 204 L CA 1.943 56.774 54.840 -0.015 0.000 0.749 204 L CB -0.464 41.585 42.059 -0.016 0.000 0.893 204 L HN 0.569 nan 8.230 nan 0.000 0.432 205 E N -0.047 120.145 120.200 -0.014 0.000 2.150 205 E HA -0.267 4.083 4.350 0.001 0.000 0.193 205 E C 2.002 178.596 176.600 -0.011 0.000 0.985 205 E CA 1.110 57.502 56.400 -0.012 0.000 0.814 205 E CB 0.223 29.915 29.700 -0.013 0.000 0.752 205 E HN 0.371 nan 8.360 nan 0.000 0.466 206 E N 0.349 120.542 120.200 -0.012 0.000 2.047 206 E HA -0.027 4.323 4.350 0.001 0.000 0.191 206 E C 0.411 177.007 176.600 -0.007 0.000 0.987 206 E CA 0.478 56.872 56.400 -0.010 0.000 0.799 206 E CB 0.054 29.747 29.700 -0.011 0.000 0.752 206 E HN 0.171 nan 8.360 nan 0.000 0.449 207 L N 2.618 123.837 121.223 -0.007 0.000 2.536 207 L HA 0.073 4.414 4.340 0.001 0.000 0.282 207 L C 0.033 176.900 176.870 -0.005 0.000 1.174 207 L CA -0.260 54.578 54.840 -0.004 0.000 0.989 207 L CB -0.691 41.366 42.059 -0.004 0.000 1.311 207 L HN 0.283 nan 8.230 nan 0.000 0.455 208 L N 0.000 121.221 121.223 -0.004 0.000 2.949 208 L HA 0.000 4.341 4.340 0.001 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 208 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502