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 2al4_1_F DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.024 0.000 0.988 4 K CA 0.000 56.296 56.287 0.014 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 5 T N 2.185 116.754 114.554 0.025 0.000 2.834 5 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 5 T C 0.384 175.092 174.700 0.013 0.000 0.966 5 T CA -0.224 61.903 62.100 0.044 0.000 1.141 5 T CB 0.463 69.350 68.868 0.031 0.000 0.905 5 T HN 0.541 nan 8.240 nan 0.000 0.535 6 V N 5.378 125.298 119.914 0.009 0.000 2.470 6 V HA 0.088 4.208 4.120 -0.000 0.000 0.276 6 V C 0.540 176.624 176.094 -0.015 0.000 1.040 6 V CA -0.468 61.770 62.300 -0.105 0.000 1.008 6 V CB 0.859 32.437 31.823 -0.409 0.000 0.990 6 V HN 0.640 nan 8.190 nan 0.000 0.477 7 V N 6.796 126.684 119.914 -0.043 0.000 2.408 7 V HA 0.199 4.319 4.120 -0.000 0.000 0.267 7 V C 0.182 176.260 176.094 -0.027 0.000 1.047 7 V CA -0.204 62.090 62.300 -0.011 0.000 0.937 7 V CB 1.339 33.149 31.823 -0.022 0.000 0.999 7 V HN 0.616 nan 8.190 nan 0.000 0.472 8 V N 4.493 124.419 119.914 0.019 0.000 2.394 8 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 8 V C 0.425 176.500 176.094 -0.031 0.000 1.031 8 V CA -0.243 62.052 62.300 -0.007 0.000 0.881 8 V CB 1.787 33.639 31.823 0.049 0.000 0.982 8 V HN 0.902 nan 8.190 nan 0.000 0.451 9 T N 3.731 118.247 114.554 -0.063 0.000 2.829 9 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 9 T C -0.258 174.378 174.700 -0.106 0.000 0.990 9 T CA 0.037 62.089 62.100 -0.080 0.000 1.028 9 T CB 1.299 70.121 68.868 -0.078 0.000 0.951 9 T HN 0.922 nan 8.240 nan 0.000 0.460 10 T N 3.537 118.006 114.554 -0.141 0.000 2.681 10 T HA 0.696 5.046 4.350 -0.000 0.000 0.296 10 T C -1.674 172.893 174.700 -0.221 0.000 1.157 10 T CA -0.678 61.317 62.100 -0.175 0.000 1.025 10 T CB 1.200 69.963 68.868 -0.175 0.000 1.441 10 T HN 0.679 nan 8.240 nan 0.000 0.504 11 I N 1.439 121.857 120.570 -0.253 0.000 2.647 11 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 11 I C -1.144 174.851 176.117 -0.204 0.000 1.078 11 I CA -1.293 59.843 61.300 -0.273 0.000 1.048 11 I CB 1.707 39.432 38.000 -0.459 0.000 1.239 11 I HN 0.575 nan 8.210 nan 0.000 0.421 12 L N 6.177 127.305 121.223 -0.158 0.000 2.433 12 L HA 0.291 4.631 4.340 -0.000 0.000 0.284 12 L C -0.642 176.204 176.870 -0.040 0.000 1.120 12 L CA 0.381 55.162 54.840 -0.098 0.000 0.879 12 L CB -0.056 41.964 42.059 -0.066 0.000 1.232 12 L HN 0.488 nan 8.230 nan 0.000 0.454 13 E N 2.144 122.344 120.200 0.000 0.000 2.313 13 E HA 0.279 4.629 4.350 -0.000 0.000 0.280 13 E C -1.155 175.498 176.600 0.088 0.000 0.898 13 E CA -0.368 56.093 56.400 0.103 0.000 0.803 13 E CB 1.524 31.329 29.700 0.175 0.000 1.286 13 E HN 0.348 nan 8.360 nan 0.000 0.401 14 S N 5.635 121.320 115.700 -0.027 0.000 2.564 14 S HA 0.296 4.766 4.470 -0.000 0.000 0.278 14 S C -1.914 172.212 174.600 -0.790 0.000 1.333 14 S CA -0.814 57.193 58.200 -0.322 0.000 1.048 14 S CB 0.974 64.097 63.200 -0.129 0.000 0.900 14 S HN 0.504 nan 8.310 nan 0.000 0.505 15 P HA 0.221 nan 4.420 nan 0.000 0.262 15 P C -0.197 176.536 177.300 -0.945 0.000 1.651 15 P CA -0.126 62.245 63.100 -1.216 0.000 1.119 15 P CB -0.049 30.720 31.700 -1.553 0.000 1.552 16 Y N -0.062 119.977 120.300 -0.435 0.000 2.153 16 Y HA 0.032 4.582 4.550 -0.000 0.000 0.289 16 Y C 1.396 177.116 175.900 -0.300 0.000 1.127 16 Y CA 0.929 58.880 58.100 -0.247 0.000 1.131 16 Y CB -0.244 38.153 38.460 -0.104 0.000 0.995 16 Y HN -0.246 nan 8.280 nan 0.000 0.505 17 V N 1.438 121.290 119.914 -0.103 0.000 2.567 17 V HA 0.355 4.475 4.120 -0.000 0.000 0.298 17 V C -0.699 175.323 176.094 -0.120 0.000 1.047 17 V CA -0.900 61.310 62.300 -0.149 0.000 0.880 17 V CB 1.610 33.331 31.823 -0.170 0.000 1.009 17 V HN 0.109 nan 8.190 nan 0.000 0.429 18 M N 4.362 123.911 119.600 -0.085 0.000 2.550 18 M HA 0.618 5.098 4.480 -0.000 0.000 0.292 18 M C -0.722 175.622 176.300 0.074 0.000 1.221 18 M CA -0.580 54.705 55.300 -0.024 0.000 0.873 18 M CB 2.746 35.312 32.600 -0.057 0.000 1.727 18 M HN 0.409 nan 8.290 nan 0.000 0.459 19 M N 2.008 121.622 119.600 0.023 0.000 2.200 19 M HA 0.256 4.736 4.480 -0.000 0.000 0.355 19 M C -0.086 176.193 176.300 -0.036 0.000 1.283 19 M CA 0.062 55.314 55.300 -0.080 0.000 1.124 19 M CB 0.578 32.904 32.600 -0.458 0.000 1.625 19 M HN 0.506 nan 8.290 nan 0.000 0.463 20 K N 2.028 122.451 120.400 0.037 0.000 2.380 20 K HA 0.057 4.377 4.320 -0.000 0.000 0.267 20 K C 1.379 178.110 176.600 0.218 0.000 0.990 20 K CA 0.160 56.517 56.287 0.117 0.000 0.946 20 K CB 0.450 33.009 32.500 0.098 0.000 0.937 20 K HN 0.715 nan 8.250 nan 0.000 0.491 21 K N 2.009 122.508 120.400 0.164 0.000 2.034 21 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 21 K C 1.101 177.789 176.600 0.147 0.000 1.051 21 K CA 2.481 58.865 56.287 0.161 0.000 0.931 21 K CB -1.160 nan 32.500 nan 0.000 0.715 21 K HN 0.884 nan 8.250 nan 0.000 0.446 22 N N 0.213 118.955 118.700 0.070 0.000 2.558 22 N HA 0.007 4.747 4.740 -0.000 0.000 0.281 22 N C 0.898 176.356 175.510 -0.087 0.000 1.219 22 N CA 0.223 53.246 53.050 -0.045 0.000 0.942 22 N CB -0.222 38.247 38.487 -0.030 0.000 1.241 22 N HN 0.698 nan 8.380 nan 0.000 0.511 23 H N -1.484 117.563 119.070 -0.039 0.000 2.422 23 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 23 H C 1.487 176.769 175.328 -0.076 0.000 1.098 23 H CA 1.688 57.688 56.048 -0.080 0.000 1.315 23 H CB -0.700 29.001 29.762 -0.102 0.000 1.382 23 H HN 0.536 nan 8.280 nan 0.000 0.523 24 E N 1.538 121.411 120.200 -0.545 0.000 2.209 24 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 24 E C 2.356 178.869 176.600 -0.145 0.000 0.993 24 E CA 2.332 58.553 56.400 -0.299 0.000 0.819 24 E CB -1.008 nan 29.700 nan 0.000 0.745 24 E HN 0.780 nan 8.360 nan 0.000 0.477 25 M N -0.310 119.214 119.600 -0.127 0.000 2.431 25 M HA 0.620 5.100 4.480 -0.000 0.000 0.237 25 M C 0.953 177.219 176.300 -0.058 0.000 1.130 25 M CA 0.256 55.510 55.300 -0.076 0.000 1.002 25 M CB -0.541 32.020 32.600 -0.065 0.000 1.524 25 M HN 0.279 nan 8.290 nan 0.000 0.482 26 L N 0.042 121.228 121.223 -0.061 0.000 2.313 26 L HA 0.949 5.289 4.340 -0.000 0.000 0.268 26 L C 0.370 177.201 176.870 -0.065 0.000 1.010 26 L CA -0.762 54.044 54.840 -0.056 0.000 0.814 26 L CB 1.662 43.687 42.059 -0.056 0.000 1.304 26 L HN 0.440 nan 8.230 nan 0.000 0.441 27 E N -0.234 119.928 120.200 -0.064 0.000 2.369 27 E HA 0.668 5.018 4.350 -0.000 0.000 0.270 27 E C 0.171 176.732 176.600 -0.066 0.000 0.909 27 E CA -0.350 56.014 56.400 -0.060 0.000 0.775 27 E CB 1.467 nan 29.700 nan 0.000 1.270 27 E HN 1.091 nan 8.360 nan 0.000 0.445 28 G N 1.137 109.907 108.800 -0.049 0.000 2.582 28 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.288 28 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.288 28 G C 0.901 175.794 174.900 -0.011 0.000 1.247 28 G CA 0.675 45.763 45.100 -0.020 0.000 0.972 28 G HN 0.946 nan 8.290 nan 0.000 0.557 29 N N 1.562 120.273 118.700 0.019 0.000 2.364 29 N HA 0.027 4.767 4.740 -0.000 0.000 0.183 29 N C 2.321 177.865 175.510 0.056 0.000 1.022 29 N CA 2.242 55.355 53.050 0.105 0.000 0.883 29 N CB -0.707 37.789 38.487 0.015 0.000 0.965 29 N HN 1.028 nan 8.380 nan 0.000 0.438 30 E N 1.430 121.615 120.200 -0.026 0.000 2.333 30 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 30 E C 1.919 178.461 176.600 -0.097 0.000 1.007 30 E CA 0.828 57.209 56.400 -0.033 0.000 0.845 30 E CB -0.716 28.964 29.700 -0.033 0.000 0.766 30 E HN 0.484 nan 8.360 nan 0.000 0.507 31 R N -1.330 119.006 120.500 -0.273 0.000 2.235 31 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 31 R C -0.092 175.909 176.300 -0.499 0.000 1.059 31 R CA 0.566 56.398 56.100 -0.447 0.000 0.997 31 R CB -0.072 29.779 30.300 -0.748 0.000 0.884 31 R HN 0.508 nan 8.270 nan 0.000 0.462 32 Y N 0.340 120.656 120.300 0.026 0.000 2.528 32 Y HA 0.337 4.887 4.550 -0.000 0.000 0.335 32 Y C 0.137 176.041 175.900 0.006 0.000 1.093 32 Y CA -1.559 56.539 58.100 -0.002 0.000 1.134 32 Y CB 1.249 39.698 38.460 -0.018 0.000 1.253 32 Y HN -0.013 nan 8.280 nan 0.000 0.478 33 E N -0.045 120.236 120.200 0.135 0.000 2.412 33 E HA 0.803 5.153 4.350 -0.000 0.000 0.279 33 E C -0.792 175.621 176.600 -0.311 0.000 0.984 33 E CA -1.162 55.258 56.400 0.033 0.000 0.788 33 E CB 2.542 32.351 29.700 0.182 0.000 1.277 33 E HN 0.941 nan 8.360 nan 0.000 0.455 34 G N 0.167 108.488 108.800 -0.799 0.000 2.359 34 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.314 34 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.314 34 G C -0.615 173.504 174.900 -1.301 0.000 1.364 34 G CA -0.317 43.822 45.100 -1.602 0.000 0.978 34 G HN 0.622 nan 8.290 nan 0.000 0.615 35 Y N -0.059 119.398 120.300 -1.405 0.000 2.114 35 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 35 Y C 2.954 178.762 175.900 -0.153 0.000 1.165 35 Y CA 3.128 60.933 58.100 -0.492 0.000 1.148 35 Y CB -0.400 38.045 38.460 -0.025 0.000 0.972 35 Y HN 0.549 nan 8.280 nan 0.000 0.504 36 C N -1.035 118.335 119.300 0.116 0.000 2.448 36 C HA -0.047 4.413 4.460 -0.000 0.000 0.280 36 C C 2.746 177.682 174.990 -0.090 0.000 1.398 36 C CA 0.749 59.788 59.018 0.036 0.000 1.774 36 C CB -1.134 26.663 27.740 0.095 0.000 1.888 36 C HN 0.501 nan 8.230 nan 0.000 0.519 37 V N 1.053 120.904 119.914 -0.106 0.000 2.379 37 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 37 V C 2.096 178.183 176.094 -0.012 0.000 1.044 37 V CA 2.074 64.356 62.300 -0.030 0.000 1.036 37 V CB -0.577 31.243 31.823 -0.005 0.000 0.664 37 V HN 0.438 nan 8.190 nan 0.000 0.453 38 D N -0.064 120.312 120.400 -0.040 0.000 2.117 38 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 38 D C 1.944 178.180 176.300 -0.106 0.000 0.982 38 D CA 0.983 54.981 54.000 -0.004 0.000 0.828 38 D CB -0.252 40.603 40.800 0.092 0.000 0.967 38 D HN 0.321 nan 8.370 nan 0.000 0.464 39 L N 1.038 122.122 121.223 -0.231 0.000 2.046 39 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 39 L C 2.097 178.840 176.870 -0.212 0.000 1.077 39 L CA 1.756 56.432 54.840 -0.274 0.000 0.747 39 L CB -0.878 40.937 42.059 -0.407 0.000 0.896 39 L HN -0.029 nan 8.230 nan 0.000 0.432 40 A N -0.359 122.337 122.820 -0.207 0.000 1.908 40 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 40 A C 2.470 179.819 177.584 -0.391 0.000 1.181 40 A CA 2.073 53.930 52.037 -0.300 0.000 0.627 40 A CB -1.251 17.581 19.000 -0.280 0.000 0.818 40 A HN 0.599 nan 8.150 nan 0.000 0.445 41 A N -0.667 122.052 122.820 -0.167 0.000 1.902 41 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 41 A C 1.993 179.515 177.584 -0.104 0.000 1.181 41 A CA 1.725 53.740 52.037 -0.035 0.000 0.623 41 A CB -0.409 18.642 19.000 0.086 0.000 0.818 41 A HN 0.476 nan 8.150 nan 0.000 0.443 42 E N -0.096 120.050 120.200 -0.090 0.000 2.047 42 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 42 E C 2.087 178.676 176.600 -0.018 0.000 0.987 42 E CA 0.861 57.244 56.400 -0.028 0.000 0.799 42 E CB -0.370 29.337 29.700 0.011 0.000 0.752 42 E HN 0.529 nan 8.360 nan 0.000 0.449 43 I N 1.201 121.706 120.570 -0.107 0.000 2.163 43 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 43 I C 2.423 178.329 176.117 -0.352 0.000 1.085 43 I CA 1.149 62.378 61.300 -0.118 0.000 1.347 43 I CB -1.426 36.523 38.000 -0.085 0.000 1.044 43 I HN -0.047 nan 8.210 nan 0.000 0.408 44 A N 0.982 123.434 122.820 -0.614 0.000 1.902 44 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 44 A C 2.658 179.821 177.584 -0.703 0.000 1.181 44 A CA 2.699 54.001 52.037 -1.226 0.000 0.623 44 A CB -0.870 17.664 19.000 -0.776 0.000 0.818 44 A HN 0.434 nan 8.150 nan 0.000 0.443 45 K N -0.733 119.442 120.400 -0.375 0.000 2.026 45 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 45 K C 1.955 178.359 176.600 -0.327 0.000 1.048 45 K CA 1.804 57.906 56.287 -0.308 0.000 0.929 45 K CB -1.295 31.023 32.500 -0.304 0.000 0.713 45 K HN 0.779 nan 8.250 nan 0.000 0.439 46 H N -0.943 118.017 119.070 -0.183 0.000 2.462 46 H HA 0.010 4.566 4.556 -0.000 0.000 0.292 46 H C 2.061 177.320 175.328 -0.116 0.000 1.049 46 H CA 1.436 57.412 56.048 -0.120 0.000 1.334 46 H CB -0.183 29.527 29.762 -0.088 0.000 1.404 46 H HN 0.533 nan 8.280 nan 0.000 0.544 47 C N -0.189 119.053 119.300 -0.097 0.000 2.696 47 C HA 0.262 4.722 4.460 -0.000 0.000 0.264 47 C C 1.596 176.565 174.990 -0.036 0.000 1.288 47 C CA 0.535 59.533 59.018 -0.033 0.000 1.717 47 C CB -0.539 27.249 27.740 0.080 0.000 1.893 47 C HN 0.782 nan 8.230 nan 0.000 0.577 48 G N 1.814 110.512 108.800 -0.169 0.000 2.272 48 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.280 48 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.280 48 G C -0.342 174.582 174.900 0.040 0.000 1.067 48 G CA 0.539 45.595 45.100 -0.073 0.000 0.902 48 G HN 0.743 nan 8.290 nan 0.000 0.500 49 F N -1.891 118.087 119.950 0.047 0.000 2.588 49 F HA 0.877 5.404 4.527 -0.000 0.000 0.314 49 F C -0.162 175.718 175.800 0.134 0.000 1.069 49 F CA -2.551 55.490 58.000 0.068 0.000 0.931 49 F CB 1.217 40.250 39.000 0.054 0.000 1.260 49 F HN 0.019 nan 8.300 nan 0.000 0.465 50 K N 1.437 122.099 120.400 0.437 0.000 2.098 50 K HA 0.539 4.859 4.320 -0.000 0.000 0.261 50 K C -1.544 175.344 176.600 0.481 0.000 0.987 50 K CA -0.728 55.759 56.287 0.332 0.000 0.916 50 K CB 1.611 34.190 32.500 0.133 0.000 1.039 50 K HN 0.818 nan 8.250 nan 0.000 0.455 51 Y N -1.529 118.892 120.300 0.201 0.000 2.655 51 Y HA 0.528 5.078 4.550 -0.000 0.000 0.336 51 Y C -1.374 174.580 175.900 0.090 0.000 1.154 51 Y CA -1.438 56.756 58.100 0.157 0.000 1.055 51 Y CB 1.325 39.937 38.460 0.253 0.000 1.295 51 Y HN 0.369 nan 8.280 nan 0.000 0.465 52 K N 2.646 123.126 120.400 0.133 0.000 2.507 52 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 52 K C -1.847 174.840 176.600 0.146 0.000 0.943 52 K CA -0.573 55.744 56.287 0.050 0.000 0.808 52 K CB 1.245 33.762 32.500 0.029 0.000 1.142 52 K HN 0.896 nan 8.250 nan 0.000 0.426 53 L N 3.747 125.068 121.223 0.164 0.000 2.367 53 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 53 L C 0.293 177.193 176.870 0.050 0.000 1.129 53 L CA -0.171 54.743 54.840 0.123 0.000 0.839 53 L CB 1.113 43.246 42.059 0.124 0.000 1.133 53 L HN 0.759 nan 8.230 nan 0.000 0.453 54 T N 0.747 115.286 114.554 -0.025 0.000 2.886 54 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 54 T C -0.422 174.214 174.700 -0.108 0.000 1.012 54 T CA -0.856 61.223 62.100 -0.034 0.000 0.982 54 T CB 1.640 70.503 68.868 -0.009 0.000 1.018 54 T HN 0.159 nan 8.240 nan 0.000 0.451 55 I N 3.522 124.023 120.570 -0.114 0.000 2.396 55 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 55 I C 1.175 177.238 176.117 -0.090 0.000 1.056 55 I CA -0.964 60.251 61.300 -0.142 0.000 1.365 55 I CB 0.984 38.909 38.000 -0.126 0.000 1.407 55 I HN 0.693 nan 8.210 nan 0.000 0.509 56 V N 8.047 127.896 119.914 -0.108 0.000 2.678 56 V HA -0.057 4.063 4.120 -0.000 0.000 0.304 56 V C 1.698 177.762 176.094 -0.050 0.000 1.086 56 V CA 1.078 63.330 62.300 -0.080 0.000 1.246 56 V CB 0.764 32.521 31.823 -0.110 0.000 0.861 56 V HN 1.051 nan 8.190 nan 0.000 0.491 57 G N 5.241 114.026 108.800 -0.025 0.000 2.513 57 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 57 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 57 G C 0.878 175.774 174.900 -0.006 0.000 1.160 57 G CA 1.024 46.119 45.100 -0.010 0.000 0.767 57 G HN 1.053 nan 8.290 nan 0.000 0.571 58 D N -0.766 119.633 120.400 -0.002 0.000 2.328 58 D HA 0.245 4.885 4.640 -0.000 0.000 0.221 58 D C 1.668 177.968 176.300 0.001 0.000 1.072 58 D CA 0.478 54.482 54.000 0.007 0.000 0.850 58 D CB -0.635 40.179 40.800 0.024 0.000 0.922 58 D HN 0.546 nan 8.370 nan 0.000 0.516 59 G N 0.318 109.102 108.800 -0.027 0.000 2.203 59 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 59 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 59 G C 0.073 174.944 174.900 -0.049 0.000 1.012 59 G CA 0.608 45.680 45.100 -0.048 0.000 0.749 59 G HN 0.503 nan 8.290 nan 0.000 0.512 60 K N -1.717 118.663 120.400 -0.033 0.000 2.221 60 K HA 0.614 4.934 4.320 -0.000 0.000 0.243 60 K C 0.639 177.219 176.600 -0.033 0.000 0.968 60 K CA -1.077 55.228 56.287 0.030 0.000 0.846 60 K CB 1.121 33.678 32.500 0.095 0.000 1.141 60 K HN -0.002 nan 8.250 nan 0.000 0.434 61 Y N 0.442 120.775 120.300 0.054 0.000 2.176 61 Y HA 0.090 4.640 4.550 -0.000 0.000 0.291 61 Y C 1.113 177.067 175.900 0.090 0.000 1.122 61 Y CA 1.085 59.214 58.100 0.049 0.000 1.128 61 Y CB 0.498 38.985 38.460 0.046 0.000 1.005 61 Y HN 0.782 nan 8.280 nan 0.000 0.509 62 G N -0.760 108.222 108.800 0.304 0.000 2.177 62 G HA2 0.492 4.452 3.960 -0.000 0.000 0.202 62 G HA3 0.492 4.452 3.960 -0.000 0.000 0.202 62 G C -1.738 173.399 174.900 0.394 0.000 1.581 62 G CA -0.452 44.842 45.100 0.324 0.000 0.983 62 G HN 0.429 nan 8.290 nan 0.000 0.689 63 A N 2.396 125.424 122.820 0.347 0.000 2.587 63 A HA 0.939 5.259 4.320 -0.000 0.000 0.293 63 A C -0.346 177.126 177.584 -0.187 0.000 1.087 63 A CA -0.802 51.316 52.037 0.136 0.000 0.692 63 A CB 1.870 20.899 19.000 0.049 0.000 1.291 63 A HN 1.045 nan 8.150 nan 0.000 0.407 64 R N 1.368 121.435 120.500 -0.721 0.000 2.294 64 R HA 0.244 4.584 4.340 -0.000 0.000 0.319 64 R C -1.039 174.985 176.300 -0.460 0.000 0.984 64 R CA -0.509 54.990 56.100 -1.003 0.000 0.861 64 R CB 0.833 30.119 30.300 -1.690 0.000 1.104 64 R HN 0.853 nan 8.270 nan 0.000 0.451 65 D N 3.523 123.738 120.400 -0.308 0.000 2.401 65 D HA -0.016 4.624 4.640 -0.000 0.000 0.254 65 D C 0.741 176.942 176.300 -0.165 0.000 1.192 65 D CA 0.255 54.152 54.000 -0.171 0.000 0.885 65 D CB 1.401 42.138 40.800 -0.106 0.000 1.147 65 D HN 0.699 nan 8.370 nan 0.000 0.478 66 A N 4.439 127.184 122.820 -0.125 0.000 2.076 66 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 66 A C 1.565 179.108 177.584 -0.068 0.000 1.160 66 A CA 1.253 53.233 52.037 -0.096 0.000 0.653 66 A CB 0.104 19.066 19.000 -0.064 0.000 0.801 66 A HN 0.633 nan 8.150 nan 0.000 0.455 67 D N -1.466 118.898 120.400 -0.060 0.000 2.490 67 D HA -0.044 4.596 4.640 -0.000 0.000 0.244 67 D C 2.121 178.398 176.300 -0.038 0.000 0.979 67 D CA 1.844 55.820 54.000 -0.040 0.000 0.924 67 D CB -0.376 40.406 40.800 -0.030 0.000 1.075 67 D HN 0.585 nan 8.370 nan 0.000 0.488 68 T N -1.393 113.134 114.554 -0.045 0.000 3.057 68 T HA 0.036 4.386 4.350 -0.000 0.000 0.254 68 T C 0.905 175.585 174.700 -0.033 0.000 1.094 68 T CA 0.118 62.198 62.100 -0.033 0.000 1.088 68 T CB 0.355 69.204 68.868 -0.031 0.000 0.934 68 T HN -0.172 nan 8.240 nan 0.000 0.497 69 K N 0.491 120.846 120.400 -0.075 0.000 3.281 69 K HA -0.112 4.207 4.320 -0.000 0.000 0.295 69 K C -0.195 176.352 176.600 -0.088 0.000 1.233 69 K CA 0.372 56.594 56.287 -0.109 0.000 0.866 69 K CB -2.658 29.820 32.500 -0.036 0.000 1.265 69 K HN 0.588 nan 8.250 nan 0.000 0.482 70 I N 0.564 121.102 120.570 -0.052 0.000 2.365 70 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 70 I C 0.660 176.813 176.117 0.060 0.000 1.004 70 I CA -0.613 60.742 61.300 0.090 0.000 1.311 70 I CB 0.441 38.463 38.000 0.036 0.000 1.401 70 I HN -0.036 nan 8.210 nan 0.000 0.491 71 W N 6.159 127.627 121.300 0.281 0.000 2.315 71 W HA 0.215 4.875 4.660 -0.000 0.000 0.316 71 W C 0.426 177.075 176.519 0.217 0.000 1.211 71 W CA -0.132 57.331 57.345 0.195 0.000 1.201 71 W CB 0.632 30.151 29.460 0.099 0.000 1.184 71 W HN 0.521 nan 8.180 nan 0.000 0.544 72 N N 1.374 120.294 118.700 0.367 0.000 2.813 72 N HA 0.794 5.533 4.740 -0.000 0.000 0.320 72 N C 0.544 176.192 175.510 0.230 0.000 1.315 72 N CA -0.002 53.193 53.050 0.242 0.000 0.871 72 N CB -0.020 38.550 38.487 0.139 0.000 1.241 72 N HN 0.693 nan 8.380 nan 0.000 0.602 73 G N -0.744 108.141 108.800 0.142 0.000 2.641 73 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 73 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 73 G C 0.621 175.556 174.900 0.058 0.000 1.315 73 G CA 0.507 45.662 45.100 0.092 0.000 0.907 73 G HN 0.672 nan 8.290 nan 0.000 0.572 74 M N -0.554 119.049 119.600 0.004 0.000 2.213 74 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 74 M C 2.768 179.042 176.300 -0.043 0.000 1.062 74 M CA 1.881 57.158 55.300 -0.037 0.000 1.105 74 M CB -0.500 32.053 32.600 -0.078 0.000 1.385 74 M HN 0.370 nan 8.290 nan 0.000 0.417 75 V N 0.271 120.176 119.914 -0.016 0.000 2.295 75 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 75 V C 2.591 178.597 176.094 -0.146 0.000 1.049 75 V CA 2.231 64.449 62.300 -0.138 0.000 1.024 75 V CB -1.613 30.123 31.823 -0.145 0.000 0.648 75 V HN 0.619 nan 8.190 nan 0.000 0.447 76 G N -0.546 108.296 108.800 0.070 0.000 2.418 76 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 76 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 76 G C 1.440 176.419 174.900 0.131 0.000 1.158 76 G CA 0.785 45.999 45.100 0.190 0.000 0.771 76 G HN 0.577 nan 8.290 nan 0.000 0.545 77 E N 0.098 120.340 120.200 0.071 0.000 2.110 77 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 77 E C 2.551 179.131 176.600 -0.034 0.000 0.988 77 E CA 0.550 56.975 56.400 0.042 0.000 0.804 77 E CB -0.155 29.547 29.700 0.003 0.000 0.745 77 E HN 0.431 nan 8.360 nan 0.000 0.458 78 L N 0.359 121.511 121.223 -0.118 0.000 2.068 78 L HA -0.123 4.217 4.340 -0.000 0.000 0.204 78 L C 2.542 179.272 176.870 -0.234 0.000 1.076 78 L CA 0.530 55.264 54.840 -0.177 0.000 0.753 78 L CB -0.427 41.491 42.059 -0.235 0.000 0.910 78 L HN -0.005 nan 8.230 nan 0.000 0.439 79 V N -0.817 118.880 119.914 -0.362 0.000 2.332 79 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 79 V C 1.739 177.505 176.094 -0.546 0.000 1.055 79 V CA 1.828 63.796 62.300 -0.553 0.000 1.038 79 V CB -0.631 30.678 31.823 -0.856 0.000 0.651 79 V HN 0.378 nan 8.190 nan 0.000 0.450 80 Y N 0.128 120.407 120.300 -0.034 0.000 2.493 80 Y HA 0.473 5.023 4.550 -0.000 0.000 0.275 80 Y C 1.761 177.646 175.900 -0.025 0.000 1.183 80 Y CA -0.015 58.077 58.100 -0.013 0.000 1.258 80 Y CB -0.274 38.193 38.460 0.011 0.000 1.108 80 Y HN 0.298 nan 8.280 nan 0.000 0.521 81 G N 0.351 109.162 108.800 0.019 0.000 2.176 81 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 81 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 81 G C 1.234 176.141 174.900 0.012 0.000 1.024 81 G CA 0.451 45.551 45.100 0.000 0.000 0.755 81 G HN 0.246 nan 8.290 nan 0.000 0.507 82 K N -0.496 119.920 120.400 0.025 0.000 2.314 82 K HA 0.521 4.841 4.320 -0.000 0.000 0.198 82 K C 1.183 177.776 176.600 -0.011 0.000 1.045 82 K CA 1.219 57.517 56.287 0.018 0.000 0.988 82 K CB 0.384 32.908 32.500 0.040 0.000 0.783 82 K HN 1.150 nan 8.250 nan 0.000 0.484 83 A N 0.693 123.493 122.820 -0.033 0.000 2.498 83 A HA 0.452 4.772 4.320 -0.000 0.000 0.298 83 A C -0.488 177.047 177.584 -0.082 0.000 1.075 83 A CA -0.645 51.360 52.037 -0.054 0.000 0.714 83 A CB 1.224 20.188 19.000 -0.060 0.000 1.299 83 A HN -0.066 nan 8.150 nan 0.000 0.407 84 D N -0.001 120.341 120.400 -0.098 0.000 2.346 84 D HA 0.216 4.856 4.640 -0.000 0.000 0.206 84 D C 0.073 176.280 176.300 -0.155 0.000 1.001 84 D CA 1.133 55.055 54.000 -0.130 0.000 0.871 84 D CB 0.790 41.498 40.800 -0.154 0.000 0.943 84 D HN 0.483 nan 8.370 nan 0.000 0.518 85 I N -0.401 120.083 120.570 -0.142 0.000 2.882 85 I HA 0.410 4.580 4.170 -0.000 0.000 0.298 85 I C -2.100 173.950 176.117 -0.111 0.000 1.462 85 I CA -0.787 60.428 61.300 -0.140 0.000 1.000 85 I CB 2.067 39.971 38.000 -0.162 0.000 1.340 85 I HN -0.204 nan 8.210 nan 0.000 0.462 86 A N 7.721 130.479 122.820 -0.103 0.000 2.304 86 A HA 0.794 5.114 4.320 -0.000 0.000 0.314 86 A C -1.073 176.489 177.584 -0.036 0.000 1.187 86 A CA -0.406 51.583 52.037 -0.079 0.000 0.810 86 A CB 0.683 19.630 19.000 -0.089 0.000 1.183 86 A HN 0.549 nan 8.150 nan 0.000 0.487 87 I N 2.663 123.204 120.570 -0.048 0.000 2.464 87 I HA 0.595 4.764 4.170 -0.000 0.000 0.277 87 I C 0.245 176.336 176.117 -0.043 0.000 1.040 87 I CA 0.090 61.363 61.300 -0.045 0.000 1.153 87 I CB 1.100 39.042 38.000 -0.098 0.000 1.274 87 I HN 0.803 nan 8.210 nan 0.000 0.469 88 A N 7.562 130.397 122.820 0.025 0.000 2.511 88 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 88 A C -2.788 174.764 177.584 -0.053 0.000 1.098 88 A CA -0.868 51.141 52.037 -0.047 0.000 0.643 88 A CB 1.220 20.139 19.000 -0.136 0.000 1.302 88 A HN 0.325 nan 8.150 nan 0.000 0.446 89 P HA 0.282 nan 4.420 nan 0.000 0.226 89 P C -0.848 175.991 177.300 -0.768 0.000 1.783 89 P CA 0.182 62.530 63.100 -1.253 0.000 0.980 89 P CB -0.398 30.177 31.700 -1.875 0.000 1.967 90 L N 2.151 123.258 121.223 -0.193 0.000 2.261 90 L HA 0.307 4.647 4.340 -0.000 0.000 0.289 90 L C 0.124 177.107 176.870 0.189 0.000 1.059 90 L CA 0.123 55.044 54.840 0.136 0.000 0.816 90 L CB 0.713 42.934 42.059 0.269 0.000 1.191 90 L HN -0.034 nan 8.230 nan 0.000 0.431 91 T N 6.350 120.995 114.554 0.152 0.000 2.870 91 T HA 0.302 4.652 4.350 -0.000 0.000 0.300 91 T C 0.548 175.095 174.700 -0.254 0.000 0.989 91 T CA 0.044 62.166 62.100 0.036 0.000 1.139 91 T CB 0.004 68.870 68.868 -0.003 0.000 0.920 91 T HN 0.397 nan 8.240 nan 0.000 0.537 92 I N 4.509 124.752 120.570 -0.546 0.000 2.505 92 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 92 I C 1.113 176.936 176.117 -0.489 0.000 1.104 92 I CA -0.022 60.661 61.300 -1.027 0.000 1.387 92 I CB 0.108 37.606 38.000 -0.835 0.000 1.404 92 I HN 0.716 nan 8.210 nan 0.000 0.528 93 T N 2.759 117.108 114.554 -0.342 0.000 2.906 93 T HA 0.329 4.679 4.350 -0.000 0.000 0.295 93 T C 0.461 175.147 174.700 -0.022 0.000 1.075 93 T CA -0.895 61.139 62.100 -0.111 0.000 1.005 93 T CB 1.864 70.726 68.868 -0.010 0.000 1.136 93 T HN 0.359 nan 8.240 nan 0.000 0.498 94 L N 2.566 123.789 121.223 0.001 0.000 2.012 94 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 94 L C 2.715 179.636 176.870 0.085 0.000 1.073 94 L CA 2.611 57.471 54.840 0.033 0.000 0.748 94 L CB -0.954 41.116 42.059 0.019 0.000 0.891 94 L HN 0.797 nan 8.230 nan 0.000 0.431 95 V N -2.415 117.571 119.914 0.121 0.000 2.490 95 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 95 V C 2.549 178.791 176.094 0.247 0.000 1.061 95 V CA 1.942 64.370 62.300 0.213 0.000 1.064 95 V CB -1.043 30.940 31.823 0.267 0.000 0.670 95 V HN 0.485 nan 8.190 nan 0.000 0.461 96 R N 0.235 120.850 120.500 0.191 0.000 2.075 96 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 96 R C 2.391 178.740 176.300 0.081 0.000 1.114 96 R CA 1.311 57.448 56.100 0.063 0.000 0.972 96 R CB -0.353 30.103 30.300 0.259 0.000 0.869 96 R HN 0.559 nan 8.270 nan 0.000 0.437 97 E N 1.388 121.715 120.200 0.211 0.000 2.267 97 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 97 E C 1.144 177.776 176.600 0.054 0.000 0.998 97 E CA 1.289 57.803 56.400 0.189 0.000 0.830 97 E CB 0.097 29.890 29.700 0.155 0.000 0.751 97 E HN 0.331 nan 8.360 nan 0.000 0.491 98 E N -1.000 119.224 120.200 0.040 0.000 2.285 98 E HA -0.076 4.273 4.350 -0.000 0.000 0.194 98 E C 1.655 178.236 176.600 -0.032 0.000 0.997 98 E CA 1.092 57.506 56.400 0.024 0.000 0.845 98 E CB 0.402 30.145 29.700 0.072 0.000 0.782 98 E HN 0.366 nan 8.360 nan 0.000 0.491 99 V N -1.727 118.109 119.914 -0.130 0.000 3.612 99 V HA 0.285 4.405 4.120 -0.000 0.000 0.268 99 V C 0.671 176.576 176.094 -0.314 0.000 1.365 99 V CA -0.348 61.806 62.300 -0.243 0.000 1.044 99 V CB -0.212 31.355 31.823 -0.427 0.000 0.820 99 V HN 0.112 nan 8.190 nan 0.000 0.444 100 I N -2.831 117.549 120.570 -0.317 0.000 3.174 100 I HA 0.751 4.921 4.170 -0.000 0.000 0.313 100 I C -1.552 174.383 176.117 -0.303 0.000 1.155 100 I CA -0.815 60.268 61.300 -0.362 0.000 0.977 100 I CB 2.204 39.890 38.000 -0.523 0.000 1.248 100 I HN -0.198 nan 8.210 nan 0.000 0.453 101 D N 1.663 121.874 120.400 -0.316 0.000 2.181 101 D HA 0.574 5.214 4.640 -0.000 0.000 0.248 101 D C -1.382 174.732 176.300 -0.311 0.000 1.020 101 D CA 0.233 54.115 54.000 -0.196 0.000 0.891 101 D CB 2.031 42.762 40.800 -0.115 0.000 1.187 101 D HN 0.298 nan 8.370 nan 0.000 0.443 102 F N 0.401 120.334 119.950 -0.028 0.000 2.551 102 F HA 0.236 4.763 4.527 -0.000 0.000 0.316 102 F C 0.982 176.792 175.800 0.016 0.000 1.089 102 F CA -0.792 57.207 58.000 -0.003 0.000 0.915 102 F CB 1.622 40.617 39.000 -0.008 0.000 1.186 102 F HN 0.138 nan 8.300 nan 0.000 0.456 103 S N 2.368 118.227 115.700 0.265 0.000 2.634 103 S HA 0.412 4.881 4.470 -0.000 0.000 0.261 103 S C -0.032 174.670 174.600 0.169 0.000 1.271 103 S CA -1.003 57.306 58.200 0.181 0.000 0.985 103 S CB 0.640 63.955 63.200 0.190 0.000 0.968 103 S HN 0.398 nan 8.310 nan 0.000 0.568 104 K N 1.919 122.388 120.400 0.115 0.000 2.380 104 K HA 0.246 4.566 4.320 -0.000 0.000 0.267 104 K C -2.274 174.379 176.600 0.087 0.000 0.990 104 K CA -1.700 54.630 56.287 0.072 0.000 0.946 104 K CB -0.383 32.149 32.500 0.053 0.000 0.937 104 K HN 0.557 nan 8.250 nan 0.000 0.491 105 P HA -0.021 nan 4.420 nan 0.000 0.268 105 P C 0.085 177.399 177.300 0.023 0.000 1.204 105 P CA 0.131 63.188 63.100 -0.071 0.000 0.768 105 P CB 0.157 31.756 31.700 -0.169 0.000 0.842 106 F N 1.021 121.030 119.950 0.098 0.000 2.731 106 F HA 0.510 5.037 4.527 -0.000 0.000 0.298 106 F C 0.560 176.437 175.800 0.128 0.000 1.106 106 F CA -0.460 57.618 58.000 0.131 0.000 1.329 106 F CB 0.198 39.317 39.000 0.197 0.000 1.100 106 F HN 0.123 nan 8.300 nan 0.000 0.592 107 M N 1.371 120.828 119.600 -0.238 0.000 2.413 107 M HA 0.443 4.923 4.480 -0.000 0.000 0.287 107 M C -1.238 174.825 176.300 -0.396 0.000 1.186 107 M CA -0.635 54.549 55.300 -0.193 0.000 0.927 107 M CB 2.059 34.616 32.600 -0.072 0.000 1.715 107 M HN 0.102 nan 8.290 nan 0.000 0.478 108 S N 5.177 120.687 115.700 -0.317 0.000 2.617 108 S HA 0.926 5.396 4.470 -0.000 0.000 0.283 108 S C -0.766 173.590 174.600 -0.407 0.000 1.189 108 S CA -0.674 57.319 58.200 -0.343 0.000 1.036 108 S CB 1.695 64.765 63.200 -0.218 0.000 1.014 108 S HN 0.843 nan 8.310 nan 0.000 0.522 109 L N -1.928 119.045 121.223 -0.416 0.000 2.999 109 L HA 0.998 5.337 4.340 -0.000 0.000 0.274 109 L C -0.538 176.152 176.870 -0.300 0.000 1.044 109 L CA -0.526 54.095 54.840 -0.365 0.000 0.943 109 L CB 0.894 42.647 42.059 -0.511 0.000 1.522 109 L HN 1.074 nan 8.230 nan 0.000 0.400 110 G N 0.204 108.857 108.800 -0.245 0.000 2.704 110 G HA2 0.610 4.570 3.960 -0.000 0.000 0.293 110 G HA3 0.610 4.570 3.960 -0.000 0.000 0.293 110 G C -1.195 173.553 174.900 -0.254 0.000 1.421 110 G CA -0.810 44.136 45.100 -0.258 0.000 0.870 110 G HN 0.673 nan 8.290 nan 0.000 0.492 111 I N 1.608 121.960 120.570 -0.363 0.000 2.648 111 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 111 I C 0.936 176.916 176.117 -0.228 0.000 1.153 111 I CA 0.441 61.535 61.300 -0.343 0.000 1.426 111 I CB 1.094 38.739 38.000 -0.591 0.000 1.381 111 I HN 0.616 nan 8.210 nan 0.000 0.571 112 S N 6.146 121.764 115.700 -0.137 0.000 2.685 112 S HA 0.710 5.180 4.470 -0.000 0.000 0.282 112 S C -0.782 173.789 174.600 -0.050 0.000 1.159 112 S CA -0.982 57.173 58.200 -0.074 0.000 0.833 112 S CB 1.762 64.940 63.200 -0.036 0.000 1.151 112 S HN 0.397 nan 8.310 nan 0.000 0.485 113 I N 1.451 122.008 120.570 -0.021 0.000 2.378 113 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 113 I C -0.400 175.726 176.117 0.015 0.000 0.992 113 I CA -0.504 60.785 61.300 -0.018 0.000 1.154 113 I CB 1.736 39.721 38.000 -0.024 0.000 1.315 113 I HN 0.629 nan 8.210 nan 0.000 0.448 114 M N 8.566 128.191 119.600 0.041 0.000 2.149 114 M HA 0.617 5.097 4.480 -0.000 0.000 0.342 114 M C -1.135 175.212 176.300 0.078 0.000 1.068 114 M CA -0.522 54.833 55.300 0.092 0.000 0.991 114 M CB 1.255 33.964 32.600 0.181 0.000 1.596 114 M HN 0.624 nan 8.290 nan 0.000 0.439 115 I N 1.188 121.796 120.570 0.063 0.000 2.892 115 I HA 0.655 4.825 4.170 -0.000 0.000 0.306 115 I C -1.022 175.133 176.117 0.062 0.000 1.078 115 I CA -1.212 60.119 61.300 0.052 0.000 1.032 115 I CB 1.807 39.822 38.000 0.026 0.000 1.229 115 I HN 0.577 nan 8.210 nan 0.000 0.435 116 K N 3.251 123.690 120.400 0.064 0.000 2.298 116 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 116 K C -0.465 176.161 176.600 0.043 0.000 1.032 116 K CA -0.017 56.305 56.287 0.059 0.000 0.958 116 K CB 0.674 33.212 32.500 0.064 0.000 0.978 116 K HN 0.577 nan 8.250 nan 0.000 0.472 117 K N 2.450 122.873 120.400 0.037 0.000 2.550 117 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 117 K C 0.801 177.417 176.600 0.026 0.000 0.987 117 K CA 1.341 57.646 56.287 0.030 0.000 1.048 117 K CB 0.072 32.587 32.500 0.026 0.000 0.879 117 K HN 0.932 nan 8.250 nan 0.000 0.491 118 G N 2.107 110.921 108.800 0.022 0.000 2.234 118 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 118 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 118 G C 0.241 175.151 174.900 0.018 0.000 0.997 118 G CA 0.045 45.156 45.100 0.018 0.000 0.623 118 G HN 0.588 nan 8.290 nan 0.000 0.514 119 T N 3.305 117.871 114.554 0.021 0.000 2.867 119 T HA 0.407 4.757 4.350 -0.000 0.000 0.297 119 T C -1.747 172.958 174.700 0.008 0.000 0.989 119 T CA 0.225 62.336 62.100 0.018 0.000 1.159 119 T CB 1.254 70.135 68.868 0.021 0.000 0.928 119 T HN 0.086 nan 8.240 nan 0.000 0.538 120 P HA 0.225 nan 4.420 nan 0.000 0.246 120 P C -0.752 176.541 177.300 -0.012 0.000 1.675 120 P CA 0.161 63.260 63.100 -0.002 0.000 0.908 120 P CB -0.241 31.459 31.700 -0.001 0.000 1.890 121 I N 0.378 120.940 120.570 -0.014 0.000 2.569 121 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 121 I C 1.011 177.115 176.117 -0.021 0.000 1.088 121 I CA -0.690 60.593 61.300 -0.029 0.000 1.047 121 I CB 1.923 39.894 38.000 -0.048 0.000 1.237 121 I HN -0.004 nan 8.210 nan 0.000 0.421 122 E N 3.474 123.661 120.200 -0.021 0.000 2.572 122 E HA 0.404 4.754 4.350 -0.000 0.000 0.220 122 E C 0.399 176.994 176.600 -0.008 0.000 0.945 122 E CA 0.613 57.007 56.400 -0.011 0.000 1.070 122 E CB 0.787 30.483 29.700 -0.007 0.000 1.090 122 E HN 0.740 nan 8.360 nan 0.000 0.506 123 S N -3.208 112.482 115.700 -0.017 0.000 2.636 123 S HA 0.676 5.146 4.470 -0.000 0.000 0.268 123 S C 1.340 175.934 174.600 -0.009 0.000 1.159 123 S CA 0.103 58.304 58.200 0.001 0.000 0.815 123 S CB 0.937 64.145 63.200 0.012 0.000 1.130 123 S HN 0.898 nan 8.310 nan 0.000 0.471 124 A N 0.648 123.501 122.820 0.055 0.000 1.902 124 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 124 A C 2.301 179.903 177.584 0.031 0.000 1.181 124 A CA 2.340 54.433 52.037 0.093 0.000 0.623 124 A CB -2.027 17.198 19.000 0.375 0.000 0.818 124 A HN 1.443 nan 8.150 nan 0.000 0.443 125 E N 0.454 120.672 120.200 0.029 0.000 2.097 125 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 125 E C 1.600 178.178 176.600 -0.036 0.000 1.000 125 E CA 1.828 58.222 56.400 -0.010 0.000 0.804 125 E CB -1.005 28.684 29.700 -0.019 0.000 0.740 125 E HN 0.672 nan 8.360 nan 0.000 0.454 126 D N 0.195 120.566 120.400 -0.047 0.000 2.097 126 D HA -0.080 4.560 4.640 -0.000 0.000 0.195 126 D C 2.104 178.339 176.300 -0.109 0.000 0.989 126 D CA 1.049 55.011 54.000 -0.063 0.000 0.827 126 D CB -0.335 40.432 40.800 -0.055 0.000 0.966 126 D HN 0.438 nan 8.370 nan 0.000 0.456 127 L N 0.923 122.029 121.223 -0.195 0.000 2.042 127 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 127 L C 2.514 179.214 176.870 -0.283 0.000 1.076 127 L CA 1.462 56.071 54.840 -0.384 0.000 0.749 127 L CB -0.539 41.021 42.059 -0.833 0.000 0.893 127 L HN 0.103 nan 8.230 nan 0.000 0.432 128 S N -0.536 115.071 115.700 -0.155 0.000 2.423 128 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 128 S C 1.726 176.320 174.600 -0.009 0.000 1.014 128 S CA 0.650 58.845 58.200 -0.007 0.000 0.965 128 S CB -0.267 62.964 63.200 0.051 0.000 0.785 128 S HN 0.394 nan 8.310 nan 0.000 0.495 129 K N 1.119 121.500 120.400 -0.032 0.000 2.487 129 K HA 0.104 4.424 4.320 -0.000 0.000 0.192 129 K C 0.345 176.928 176.600 -0.029 0.000 1.027 129 K CA 0.188 56.461 56.287 -0.024 0.000 1.054 129 K CB -0.002 32.484 32.500 -0.024 0.000 0.824 129 K HN 0.708 nan 8.250 nan 0.000 0.510 130 Q N -2.588 117.186 119.800 -0.043 0.000 2.615 130 Q HA 0.475 4.815 4.340 -0.000 0.000 0.298 130 Q C 0.169 176.127 176.000 -0.071 0.000 1.023 130 Q CA -0.645 55.132 55.803 -0.043 0.000 0.768 130 Q CB 0.917 29.634 28.738 -0.035 0.000 1.500 130 Q HN -0.030 nan 8.270 nan 0.000 0.441 131 T N -1.949 112.567 114.554 -0.064 0.000 3.130 131 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 131 T C 1.233 175.909 174.700 -0.039 0.000 0.936 131 T CA 0.628 62.667 62.100 -0.101 0.000 0.897 131 T CB -0.212 nan 68.868 nan 0.000 1.178 131 T HN 0.656 nan 8.240 nan 0.000 0.543 132 E N 0.860 121.053 120.200 -0.011 0.000 2.150 132 E HA 0.309 4.658 4.350 -0.000 0.000 0.193 132 E C 0.824 177.446 176.600 0.037 0.000 0.985 132 E CA 0.574 56.982 56.400 0.014 0.000 0.814 132 E CB -0.394 29.313 29.700 0.012 0.000 0.752 132 E HN 0.783 nan 8.360 nan 0.000 0.466 133 I N 0.801 121.395 120.570 0.040 0.000 2.330 133 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 133 I C 0.325 176.528 176.117 0.143 0.000 1.001 133 I CA -1.002 60.348 61.300 0.084 0.000 1.193 133 I CB 1.646 39.680 38.000 0.057 0.000 1.345 133 I HN 0.304 nan 8.210 nan 0.000 0.461 134 A N 7.006 129.942 122.820 0.193 0.000 2.304 134 A HA 0.692 5.012 4.320 -0.000 0.000 0.271 134 A C -0.965 176.758 177.584 0.231 0.000 1.091 134 A CA 0.008 52.196 52.037 0.252 0.000 0.812 134 A CB 0.422 19.618 19.000 0.326 0.000 1.056 134 A HN 0.700 nan 8.150 nan 0.000 0.489 135 Y N -1.921 118.441 120.300 0.103 0.000 2.552 135 Y HA 0.744 5.294 4.550 -0.000 0.000 0.337 135 Y C -0.022 175.845 175.900 -0.055 0.000 1.094 135 Y CA -0.588 57.382 58.100 -0.218 0.000 1.028 135 Y CB 0.734 39.089 38.460 -0.175 0.000 1.321 135 Y HN 1.080 nan 8.280 nan 0.000 0.456 136 G N 0.141 108.950 108.800 0.015 0.000 2.749 136 G HA2 0.669 4.629 3.960 -0.000 0.000 0.300 136 G HA3 0.669 4.629 3.960 -0.000 0.000 0.300 136 G C -1.229 173.798 174.900 0.211 0.000 1.352 136 G CA -0.412 44.696 45.100 0.012 0.000 0.789 136 G HN 1.190 nan 8.290 nan 0.000 0.509 137 T N -2.672 112.096 114.554 0.358 0.000 2.742 137 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 137 T C -0.682 174.377 174.700 0.599 0.000 1.025 137 T CA -0.622 61.708 62.100 0.383 0.000 1.020 137 T CB 1.471 70.560 68.868 0.369 0.000 1.317 137 T HN 0.956 nan 8.240 nan 0.000 0.538 138 L N 1.021 122.501 121.223 0.429 0.000 2.453 138 L HA 0.555 4.895 4.340 -0.000 0.000 0.261 138 L C -0.525 176.521 176.870 0.294 0.000 1.179 138 L CA 0.086 55.164 54.840 0.398 0.000 0.813 138 L CB 0.256 42.492 42.059 0.295 0.000 1.110 138 L HN 0.663 nan 8.230 nan 0.000 0.466 139 D N 1.145 121.685 120.400 0.233 0.000 2.294 139 D HA 0.330 4.970 4.640 -0.000 0.000 0.250 139 D C 0.233 176.606 176.300 0.123 0.000 1.058 139 D CA 0.315 54.388 54.000 0.122 0.000 0.950 139 D CB 1.399 42.257 40.800 0.096 0.000 1.158 139 D HN 0.649 nan 8.370 nan 0.000 0.453 140 S N -0.668 115.077 115.700 0.075 0.000 3.533 140 S HA -0.096 4.373 4.470 -0.000 0.000 0.347 140 S C 0.433 175.121 174.600 0.147 0.000 1.101 140 S CA 0.773 59.034 58.200 0.102 0.000 1.009 140 S CB -1.331 61.943 63.200 0.123 0.000 0.916 140 S HN 0.730 nan 8.310 nan 0.000 0.496 141 G N 0.460 109.323 108.800 0.105 0.000 2.818 141 G HA2 0.639 4.599 3.960 -0.000 0.000 0.286 141 G HA3 0.639 4.599 3.960 -0.000 0.000 0.286 141 G C 0.609 175.532 174.900 0.039 0.000 1.364 141 G CA 0.008 45.145 45.100 0.062 0.000 0.938 141 G HN 0.630 nan 8.290 nan 0.000 0.490 142 S N -1.189 114.508 115.700 -0.005 0.000 2.423 142 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 142 S C 1.999 176.604 174.600 0.008 0.000 1.014 142 S CA 1.991 60.191 58.200 0.001 0.000 0.965 142 S CB -0.405 62.775 63.200 -0.033 0.000 0.785 142 S HN 0.452 nan 8.310 nan 0.000 0.495 143 T N 2.178 116.735 114.554 0.004 0.000 2.777 143 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 143 T C 1.742 176.591 174.700 0.247 0.000 1.040 143 T CA 1.522 63.661 62.100 0.065 0.000 1.141 143 T CB -0.262 68.635 68.868 0.049 0.000 0.868 143 T HN 0.548 nan 8.240 nan 0.000 0.444 144 K N 0.832 121.355 120.400 0.206 0.000 2.057 144 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 144 K C 2.270 178.879 176.600 0.017 0.000 1.049 144 K CA 1.109 57.530 56.287 0.222 0.000 0.931 144 K CB 0.054 32.629 32.500 0.125 0.000 0.714 144 K HN 0.167 nan 8.250 nan 0.000 0.440 145 E N 0.175 120.363 120.200 -0.021 0.000 2.110 145 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 145 E C 1.792 178.305 176.600 -0.145 0.000 0.988 145 E CA 0.976 57.307 56.400 -0.114 0.000 0.804 145 E CB -0.323 29.352 29.700 -0.043 0.000 0.745 145 E HN 0.356 nan 8.360 nan 0.000 0.458 146 F N 0.786 120.605 119.950 -0.218 0.000 2.091 146 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 146 F C 2.029 177.582 175.800 -0.412 0.000 1.103 146 F CA 1.466 59.263 58.000 -0.338 0.000 1.228 146 F CB -0.346 38.377 39.000 -0.462 0.000 0.984 146 F HN -0.106 nan 8.300 nan 0.000 0.477 147 F N 0.366 120.219 119.950 -0.162 0.000 2.206 147 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 147 F C 2.655 178.040 175.800 -0.690 0.000 1.090 147 F CA 1.535 59.398 58.000 -0.229 0.000 1.323 147 F CB -0.821 38.292 39.000 0.187 0.000 1.028 147 F HN -0.132 nan 8.300 nan 0.000 0.492 148 R N 0.877 120.763 120.500 -1.024 0.000 2.120 148 R HA -0.117 4.222 4.340 -0.000 0.000 0.234 148 R C 2.175 178.066 176.300 -0.682 0.000 1.123 148 R CA 1.635 56.810 56.100 -1.541 0.000 0.975 148 R CB -0.130 29.472 30.300 -1.163 0.000 0.866 148 R HN 0.205 nan 8.270 nan 0.000 0.446 149 R N 0.265 120.485 120.500 -0.467 0.000 2.397 149 R HA 0.166 4.505 4.340 -0.000 0.000 0.241 149 R C 0.538 176.664 176.300 -0.290 0.000 0.914 149 R CA 0.444 56.365 56.100 -0.299 0.000 1.071 149 R CB -0.135 30.026 30.300 -0.231 0.000 1.116 149 R HN 0.208 nan 8.270 nan 0.000 0.524 150 S N 0.313 115.788 115.700 -0.375 0.000 2.549 150 S HA 0.429 4.899 4.470 -0.000 0.000 0.279 150 S C 1.370 175.900 174.600 -0.117 0.000 1.321 150 S CA 0.542 58.541 58.200 -0.335 0.000 1.054 150 S CB 1.191 64.128 63.200 -0.439 0.000 0.899 150 S HN 0.673 nan 8.310 nan 0.000 0.497 151 K N 4.348 124.695 120.400 -0.088 0.000 2.354 151 K HA 0.370 4.690 4.320 -0.000 0.000 0.194 151 K C 0.635 177.220 176.600 -0.024 0.000 1.038 151 K CA 0.184 56.450 56.287 -0.036 0.000 1.052 151 K CB -0.490 nan 32.500 nan 0.000 0.861 151 K HN 0.827 nan 8.250 nan 0.000 0.535 152 I N 1.505 122.057 120.570 -0.030 0.000 2.683 152 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 152 I C 2.035 178.093 176.117 -0.097 0.000 1.175 152 I CA -0.158 61.085 61.300 -0.096 0.000 1.429 152 I CB 1.311 39.194 38.000 -0.196 0.000 1.371 152 I HN 0.366 nan 8.210 nan 0.000 0.569 153 A N 6.670 129.427 122.820 -0.104 0.000 1.869 153 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 153 A C 2.174 179.731 177.584 -0.045 0.000 1.203 153 A CA 2.243 54.246 52.037 -0.057 0.000 0.638 153 A CB -0.839 nan 19.000 nan 0.000 0.831 153 A HN 0.643 nan 8.150 nan 0.000 0.450 154 V N -0.932 118.880 119.914 -0.170 0.000 2.255 154 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 154 V C 2.390 178.565 176.094 0.136 0.000 1.051 154 V CA 2.299 64.533 62.300 -0.108 0.000 1.018 154 V CB -1.140 30.511 31.823 -0.288 0.000 0.641 154 V HN 0.555 nan 8.190 nan 0.000 0.445 155 F N 0.391 120.467 119.950 0.210 0.000 2.234 155 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 155 F C 2.369 178.391 175.800 0.370 0.000 1.087 155 F CA 1.041 59.257 58.000 0.359 0.000 1.340 155 F CB -1.055 38.035 39.000 0.149 0.000 1.031 155 F HN 0.276 nan 8.300 nan 0.000 0.500 156 D N 0.786 121.401 120.400 0.359 0.000 2.144 156 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 156 D C 2.196 178.698 176.300 0.338 0.000 0.978 156 D CA 1.048 55.235 54.000 0.311 0.000 0.833 156 D CB 0.007 40.909 40.800 0.170 0.000 0.961 156 D HN 0.303 nan 8.370 nan 0.000 0.470 157 K N -0.133 120.429 120.400 0.270 0.000 2.057 157 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 157 K C 2.477 179.268 176.600 0.318 0.000 1.050 157 K CA 0.803 57.231 56.287 0.235 0.000 0.935 157 K CB -0.014 32.584 32.500 0.163 0.000 0.715 157 K HN 0.118 nan 8.250 nan 0.000 0.439 158 M N -0.227 119.625 119.600 0.420 0.000 2.108 158 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 158 M C 2.116 178.689 176.300 0.456 0.000 1.066 158 M CA 1.725 57.336 55.300 0.519 0.000 1.107 158 M CB -0.508 32.424 32.600 0.554 0.000 1.356 158 M HN 0.430 nan 8.290 nan 0.000 0.406 159 W N 1.170 122.646 121.300 0.294 0.000 2.358 159 W HA -0.193 4.466 4.660 -0.000 0.000 0.303 159 W C 1.728 178.340 176.519 0.155 0.000 1.208 159 W CA 1.771 59.252 57.345 0.225 0.000 1.274 159 W CB -0.374 29.254 29.460 0.280 0.000 1.138 159 W HN 0.167 nan 8.180 nan 0.000 0.515 160 T N 0.488 115.098 114.554 0.093 0.000 2.737 160 T HA -0.323 4.027 4.350 -0.000 0.000 0.269 160 T C 1.292 175.917 174.700 -0.125 0.000 1.040 160 T CA 2.096 64.157 62.100 -0.065 0.000 1.142 160 T CB -0.827 68.089 68.868 0.079 0.000 0.861 160 T HN 0.400 nan 8.240 nan 0.000 0.456 161 Y N 1.554 121.776 120.300 -0.130 0.000 2.153 161 Y HA -0.006 4.544 4.550 -0.000 0.000 0.289 161 Y C 2.261 177.967 175.900 -0.323 0.000 1.127 161 Y CA 1.139 59.125 58.100 -0.190 0.000 1.131 161 Y CB -0.523 37.843 38.460 -0.158 0.000 0.995 161 Y HN 0.093 nan 8.280 nan 0.000 0.505 162 M N 0.967 120.107 119.600 -0.767 0.000 2.080 162 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 162 M C 2.374 178.244 176.300 -0.716 0.000 1.068 162 M CA 2.371 57.106 55.300 -0.943 0.000 1.109 162 M CB -0.615 31.672 32.600 -0.521 0.000 1.342 162 M HN 0.358 nan 8.290 nan 0.000 0.405 163 R N -0.137 119.918 120.500 -0.742 0.000 2.200 163 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 163 R C 1.093 177.181 176.300 -0.354 0.000 1.127 163 R CA 1.820 57.530 56.100 -0.650 0.000 0.989 163 R CB -0.435 29.166 30.300 -1.165 0.000 0.869 163 R HN 0.207 nan 8.270 nan 0.000 0.459 164 S N -0.044 115.424 115.700 -0.387 0.000 2.559 164 S HA 0.342 4.812 4.470 -0.000 0.000 0.226 164 S C 0.351 174.781 174.600 -0.283 0.000 1.000 164 S CA -0.110 57.934 58.200 -0.260 0.000 0.948 164 S CB 1.089 64.173 63.200 -0.194 0.000 0.870 164 S HN 0.520 nan 8.310 nan 0.000 0.497 165 A N 1.921 124.457 122.820 -0.474 0.000 2.540 165 A HA 0.496 4.816 4.320 -0.000 0.000 0.239 165 A C 0.410 177.835 177.584 -0.265 0.000 1.061 165 A CA 0.508 52.253 52.037 -0.486 0.000 0.758 165 A CB -0.140 18.333 19.000 -0.878 0.000 0.991 165 A HN 0.499 nan 8.150 nan 0.000 0.502 166 E N 2.961 123.062 120.200 -0.166 0.000 2.274 166 E HA 0.588 4.938 4.350 -0.000 0.000 0.269 166 E C -2.418 174.141 176.600 -0.068 0.000 0.891 166 E CA -1.557 54.782 56.400 -0.102 0.000 0.784 166 E CB 0.064 nan 29.700 nan 0.000 1.225 166 E HN 0.820 nan 8.360 nan 0.000 0.412 167 P HA 0.287 nan 4.420 nan 0.000 0.270 167 P C 0.283 177.519 177.300 -0.108 0.000 1.227 167 P CA -0.399 62.658 63.100 -0.071 0.000 0.788 167 P CB 0.881 32.543 31.700 -0.062 0.000 0.926 168 S N -0.145 115.503 115.700 -0.086 0.000 2.558 168 S HA 0.054 4.523 4.470 -0.000 0.000 0.288 168 S C 0.970 175.472 174.600 -0.164 0.000 1.318 168 S CA -0.278 57.863 58.200 -0.098 0.000 1.056 168 S CB 0.004 63.222 63.200 0.030 0.000 0.853 168 S HN 0.334 nan 8.310 nan 0.000 0.505 169 V N 2.967 122.672 119.914 -0.347 0.000 3.621 169 V HA 0.452 4.572 4.120 -0.000 0.000 0.285 169 V C 0.108 176.072 176.094 -0.217 0.000 1.346 169 V CA -0.218 61.916 62.300 -0.275 0.000 1.104 169 V CB -1.130 30.468 31.823 -0.376 0.000 0.913 169 V HN 0.611 nan 8.190 nan 0.000 0.432 170 F N 1.703 121.700 119.950 0.079 0.000 2.371 170 F HA 0.701 5.228 4.527 -0.000 0.000 0.329 170 F C 0.348 176.216 175.800 0.114 0.000 1.107 170 F CA -0.682 57.402 58.000 0.140 0.000 1.137 170 F CB 1.523 40.587 39.000 0.107 0.000 1.214 170 F HN 0.046 nan 8.300 nan 0.000 0.536 171 V N -1.116 119.018 119.914 0.367 0.000 3.001 171 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 171 V C 0.378 176.594 176.094 0.203 0.000 1.099 171 V CA -0.806 61.616 62.300 0.203 0.000 0.989 171 V CB 1.082 32.969 31.823 0.106 0.000 1.040 171 V HN 0.809 nan 8.190 nan 0.000 0.434 172 R N 0.999 121.578 120.500 0.132 0.000 2.119 172 R HA 0.383 4.722 4.340 -0.000 0.000 0.222 172 R C 1.127 177.513 176.300 0.143 0.000 1.088 172 R CA 1.556 57.730 56.100 0.124 0.000 0.984 172 R CB -0.978 29.371 30.300 0.081 0.000 0.884 172 R HN 1.343 nan 8.270 nan 0.000 0.447 173 T N -5.765 108.869 114.554 0.134 0.000 2.864 173 T HA 0.350 4.699 4.350 -0.000 0.000 0.299 173 T C 0.829 175.628 174.700 0.164 0.000 1.166 173 T CA 0.177 62.370 62.100 0.155 0.000 1.007 173 T CB 1.744 70.674 68.868 0.103 0.000 1.219 173 T HN 0.002 nan 8.240 nan 0.000 0.506 174 T N 1.282 115.971 114.554 0.224 0.000 2.720 174 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 174 T C 2.405 177.171 174.700 0.110 0.000 1.037 174 T CA 1.726 63.979 62.100 0.255 0.000 1.144 174 T CB -0.843 68.209 68.868 0.306 0.000 0.864 174 T HN 0.860 nan 8.240 nan 0.000 0.444 175 A N 1.380 124.258 122.820 0.096 0.000 1.917 175 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 175 A C 2.219 179.797 177.584 -0.011 0.000 1.182 175 A CA 2.063 54.131 52.037 0.052 0.000 0.633 175 A CB -0.666 18.366 19.000 0.053 0.000 0.819 175 A HN 0.624 nan 8.150 nan 0.000 0.448 176 E N -0.743 119.442 120.200 -0.025 0.000 2.077 176 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 176 E C 2.090 178.583 176.600 -0.179 0.000 0.989 176 E CA 0.976 57.333 56.400 -0.071 0.000 0.800 176 E CB -0.386 29.292 29.700 -0.037 0.000 0.746 176 E HN 0.541 nan 8.360 nan 0.000 0.452 177 G N 0.449 109.045 108.800 -0.340 0.000 2.404 177 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 177 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 177 G C 1.648 176.272 174.900 -0.460 0.000 1.174 177 G CA 0.902 45.516 45.100 -0.810 0.000 0.780 177 G HN 0.218 nan 8.290 nan 0.000 0.537 178 V N 1.630 121.403 119.914 -0.235 0.000 2.343 178 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 178 V C 3.332 179.421 176.094 -0.009 0.000 1.051 178 V CA 2.007 64.293 62.300 -0.024 0.000 1.036 178 V CB -0.911 30.943 31.823 0.051 0.000 0.654 178 V HN 0.468 nan 8.190 nan 0.000 0.451 179 A N -0.032 122.766 122.820 -0.037 0.000 1.933 179 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 179 A C 2.405 179.967 177.584 -0.037 0.000 1.175 179 A CA 2.094 54.115 52.037 -0.027 0.000 0.628 179 A CB -0.575 18.405 19.000 -0.034 0.000 0.814 179 A HN 0.493 nan 8.150 nan 0.000 0.444 180 R N -0.512 119.936 120.500 -0.086 0.000 2.096 180 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 180 R C 1.897 178.214 176.300 0.028 0.000 1.127 180 R CA 1.651 57.669 56.100 -0.137 0.000 0.968 180 R CB -0.346 29.717 30.300 -0.394 0.000 0.861 180 R HN 0.312 nan 8.270 nan 0.000 0.440 181 V N 0.760 120.775 119.914 0.169 0.000 2.307 181 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 181 V C 2.314 178.484 176.094 0.125 0.000 1.045 181 V CA 1.895 64.341 62.300 0.244 0.000 1.024 181 V CB -0.470 31.484 31.823 0.219 0.000 0.651 181 V HN 0.363 nan 8.190 nan 0.000 0.449 182 R N 0.390 120.935 120.500 0.076 0.000 2.152 182 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 182 R C 2.286 178.608 176.300 0.036 0.000 1.117 182 R CA 1.720 57.850 56.100 0.049 0.000 0.981 182 R CB -0.285 30.034 30.300 0.032 0.000 0.870 182 R HN 0.570 nan 8.270 nan 0.000 0.451 183 K N -0.109 120.306 120.400 0.026 0.000 2.353 183 K HA 0.150 4.470 4.320 -0.000 0.000 0.195 183 K C 1.397 178.008 176.600 0.018 0.000 1.031 183 K CA 0.422 56.717 56.287 0.012 0.000 1.079 183 K CB 0.393 32.888 32.500 -0.008 0.000 0.857 183 K HN 0.016 nan 8.250 nan 0.000 0.535 184 S N 1.226 116.952 115.700 0.042 0.000 2.671 184 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 184 S C 0.058 174.697 174.600 0.065 0.000 0.951 184 S CA -0.036 58.199 58.200 0.059 0.000 0.932 184 S CB -0.299 62.972 63.200 0.118 0.000 0.777 184 S HN 0.612 nan 8.310 nan 0.000 0.508 185 K N 0.494 120.925 120.400 0.052 0.000 3.012 185 K HA -0.241 4.079 4.320 -0.000 0.000 0.259 185 K C 0.851 177.483 176.600 0.053 0.000 0.989 185 K CA 0.319 56.633 56.287 0.045 0.000 0.728 185 K CB -2.124 30.396 32.500 0.033 0.000 1.260 185 K HN 0.619 nan 8.250 nan 0.000 0.480 186 G N -0.194 108.648 108.800 0.071 0.000 2.159 186 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 186 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 186 G C 0.548 175.498 174.900 0.082 0.000 0.977 186 G CA 0.487 45.629 45.100 0.070 0.000 0.652 186 G HN 0.233 nan 8.290 nan 0.000 0.531 187 K N -0.833 119.631 120.400 0.107 0.000 2.374 187 K HA 0.288 4.607 4.320 -0.000 0.000 0.196 187 K C -0.145 176.581 176.600 0.210 0.000 1.023 187 K CA -0.114 56.246 56.287 0.122 0.000 1.103 187 K CB 0.372 32.930 32.500 0.097 0.000 0.848 187 K HN 0.570 nan 8.250 nan 0.000 0.528 188 Y N 0.140 120.481 120.300 0.068 0.000 2.433 188 Y HA 0.487 5.036 4.550 -0.000 0.000 0.337 188 Y C -1.478 174.496 175.900 0.123 0.000 1.026 188 Y CA -1.383 56.775 58.100 0.097 0.000 1.037 188 Y CB 1.574 40.074 38.460 0.067 0.000 1.245 188 Y HN -0.031 nan 8.280 nan 0.000 0.443 189 A N 4.940 127.512 122.820 -0.413 0.000 2.355 189 A HA 0.664 4.984 4.320 -0.000 0.000 0.324 189 A C -2.418 174.892 177.584 -0.457 0.000 1.117 189 A CA -0.573 51.309 52.037 -0.259 0.000 0.785 189 A CB 0.902 19.827 19.000 -0.124 0.000 1.254 189 A HN 0.691 nan 8.150 nan 0.000 0.453 190 Y N 1.695 121.830 120.300 -0.275 0.000 2.364 190 Y HA 0.608 5.158 4.550 -0.000 0.000 0.340 190 Y C -1.027 174.866 175.900 -0.011 0.000 0.975 190 Y CA -1.222 56.797 58.100 -0.135 0.000 1.089 190 Y CB 1.436 39.942 38.460 0.076 0.000 1.192 190 Y HN 0.562 nan 8.280 nan 0.000 0.454 191 L N 8.119 129.109 121.223 -0.388 0.000 2.257 191 L HA 0.565 4.905 4.340 -0.000 0.000 0.290 191 L C -0.621 175.915 176.870 -0.557 0.000 1.044 191 L CA -0.428 54.234 54.840 -0.297 0.000 0.810 191 L CB 0.521 42.546 42.059 -0.058 0.000 1.193 191 L HN 0.669 nan 8.230 nan 0.000 0.425 192 L N -0.014 120.995 121.223 -0.358 0.000 2.600 192 L HA 0.619 4.959 4.340 -0.000 0.000 0.257 192 L C -0.876 175.934 176.870 -0.101 0.000 1.048 192 L CA -1.098 53.583 54.840 -0.265 0.000 0.869 192 L CB 1.906 43.837 42.059 -0.212 0.000 1.482 192 L HN 0.348 nan 8.230 nan 0.000 0.408 193 E N 0.728 120.905 120.200 -0.039 0.000 2.384 193 E HA 0.059 4.409 4.350 -0.000 0.000 0.266 193 E C 0.950 177.581 176.600 0.051 0.000 1.012 193 E CA 0.477 56.866 56.400 -0.018 0.000 0.901 193 E CB 1.263 30.985 29.700 0.036 0.000 0.967 193 E HN 0.760 nan 8.360 nan 0.000 0.435 194 S N 1.894 117.594 115.700 0.000 0.000 2.407 194 S HA -0.286 4.184 4.470 -0.000 0.000 0.235 194 S C 1.930 176.617 174.600 0.146 0.000 1.036 194 S CA 1.948 60.174 58.200 0.043 0.000 1.013 194 S CB -0.885 62.302 63.200 -0.023 0.000 0.820 194 S HN 0.731 nan 8.310 nan 0.000 0.476 195 T N 0.560 115.221 114.554 0.178 0.000 2.674 195 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 195 T C 1.764 176.825 174.700 0.601 0.000 1.039 195 T CA 1.630 63.951 62.100 0.367 0.000 1.150 195 T CB -0.624 68.507 68.868 0.438 0.000 0.864 195 T HN 0.309 nan 8.240 nan 0.000 0.427 196 M N 1.970 121.858 119.600 0.480 0.000 2.132 196 M HA 0.083 4.563 4.480 -0.000 0.000 0.263 196 M C 2.318 178.833 176.300 0.359 0.000 1.065 196 M CA 1.054 56.608 55.300 0.424 0.000 1.122 196 M CB -0.993 31.828 32.600 0.368 0.000 1.365 196 M HN 0.214 nan 8.290 nan 0.000 0.411 197 N N 0.744 119.613 118.700 0.282 0.000 2.069 197 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 197 N C 1.529 177.174 175.510 0.224 0.000 1.031 197 N CA 1.878 55.058 53.050 0.218 0.000 0.852 197 N CB -0.157 38.420 38.487 0.150 0.000 1.018 197 N HN 0.634 nan 8.380 nan 0.000 0.423 198 E N -1.431 118.940 120.200 0.285 0.000 2.204 198 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 198 E C 1.854 178.651 176.600 0.328 0.000 0.989 198 E CA 0.791 57.380 56.400 0.315 0.000 0.824 198 E CB -0.645 29.273 29.700 0.363 0.000 0.756 198 E HN 0.546 nan 8.360 nan 0.000 0.477 199 Y N 2.236 122.659 120.300 0.205 0.000 2.133 199 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 199 Y C 2.139 177.992 175.900 -0.079 0.000 1.134 199 Y CA 1.239 59.248 58.100 -0.152 0.000 1.133 199 Y CB -0.131 38.025 38.460 -0.506 0.000 0.987 199 Y HN -0.084 nan 8.280 nan 0.000 0.502 200 I N 1.068 121.569 120.570 -0.115 0.000 2.361 200 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 200 I C 2.376 178.417 176.117 -0.127 0.000 1.133 200 I CA 1.760 62.953 61.300 -0.178 0.000 1.413 200 I CB -1.366 36.663 38.000 0.047 0.000 1.073 200 I HN 0.450 nan 8.210 nan 0.000 0.424 201 E N 0.582 120.769 120.200 -0.023 0.000 2.265 201 E HA -0.217 4.132 4.350 -0.000 0.000 0.196 201 E C 1.179 177.769 176.600 -0.017 0.000 0.996 201 E CA 0.864 57.273 56.400 0.015 0.000 0.832 201 E CB 0.258 30.006 29.700 0.081 0.000 0.756 201 E HN 0.398 nan 8.360 nan 0.000 0.491 202 Q N 0.395 120.145 119.800 -0.083 0.000 2.201 202 Q HA 0.198 4.537 4.340 -0.000 0.000 0.217 202 Q C -0.445 175.453 176.000 -0.171 0.000 0.860 202 Q CA 0.149 55.904 55.803 -0.080 0.000 0.984 202 Q CB 0.720 29.439 28.738 -0.031 0.000 1.095 202 Q HN 0.139 nan 8.270 nan 0.000 0.477 203 R N 0.318 120.691 120.500 -0.211 0.000 2.670 203 R HA 0.425 4.765 4.340 -0.000 0.000 0.289 203 R C -0.195 176.042 176.300 -0.105 0.000 0.965 203 R CA -0.784 55.192 56.100 -0.207 0.000 0.899 203 R CB 2.015 32.109 30.300 -0.343 0.000 1.173 203 R HN -0.053 nan 8.270 nan 0.000 0.456 204 K N 2.527 122.886 120.400 -0.069 0.000 2.440 204 K HA 0.036 4.356 4.320 -0.000 0.000 0.270 204 K C -1.423 175.159 176.600 -0.030 0.000 0.980 204 K CA -0.866 55.401 56.287 -0.035 0.000 0.953 204 K CB 0.448 32.936 32.500 -0.020 0.000 0.925 204 K HN 0.356 nan 8.250 nan 0.000 0.497 205 P HA 0.056 nan 4.420 nan 0.000 0.256 205 P C -0.704 176.594 177.300 -0.004 0.000 1.335 205 P CA 0.022 63.119 63.100 -0.006 0.000 0.808 205 P CB -0.465 31.236 31.700 0.002 0.000 1.305 206 c N 1.103 119.695 118.600 -0.012 0.000 4.167 206 c HA -0.119 4.451 4.570 -0.000 0.000 0.302 206 c C 1.053 175.147 174.090 0.008 0.000 1.384 206 c CA 0.936 57.262 56.329 -0.005 0.000 2.041 206 c CB -3.157 39.352 42.510 -0.001 0.000 1.303 206 c HN 0.522 nan 8.230 nan 0.000 0.718 207 D N -0.535 119.872 120.400 0.012 0.000 2.440 207 D HA 0.198 4.838 4.640 -0.000 0.000 0.216 207 D C 0.528 176.847 176.300 0.032 0.000 1.150 207 D CA 0.739 54.752 54.000 0.021 0.000 0.832 207 D CB 0.086 40.899 40.800 0.022 0.000 0.992 207 D HN 0.711 nan 8.370 nan 0.000 0.502 208 T N -1.885 112.690 114.554 0.034 0.000 2.916 208 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 208 T C -0.082 174.647 174.700 0.049 0.000 1.064 208 T CA -0.965 61.165 62.100 0.049 0.000 1.011 208 T CB 2.342 71.249 68.868 0.064 0.000 1.152 208 T HN 0.242 nan 8.240 nan 0.000 0.510 209 M N -0.280 119.354 119.600 0.057 0.000 2.603 209 M HA 0.588 5.068 4.480 -0.000 0.000 0.275 209 M C -1.518 174.818 176.300 0.060 0.000 1.226 209 M CA -1.087 54.247 55.300 0.057 0.000 0.870 209 M CB 2.329 34.956 32.600 0.045 0.000 1.716 209 M HN 0.696 nan 8.290 nan 0.000 0.482 210 K N 2.363 122.801 120.400 0.063 0.000 2.258 210 K HA 0.642 4.962 4.320 -0.000 0.000 0.284 210 K C -1.157 175.466 176.600 0.038 0.000 1.051 210 K CA -0.617 55.704 56.287 0.057 0.000 0.923 210 K CB 1.157 33.699 32.500 0.069 0.000 1.046 210 K HN 0.698 nan 8.250 nan 0.000 0.474 211 V N 0.705 120.634 119.914 0.025 0.000 2.735 211 V HA 0.882 5.002 4.120 -0.000 0.000 0.310 211 V C 0.122 176.222 176.094 0.010 0.000 1.061 211 V CA 0.060 62.369 62.300 0.016 0.000 0.913 211 V CB 0.744 32.572 31.823 0.009 0.000 1.005 211 V HN 1.090 nan 8.190 nan 0.000 0.428 212 G N 2.145 110.950 108.800 0.010 0.000 2.829 212 G HA2 0.343 4.303 3.960 -0.000 0.000 0.628 212 G HA3 0.343 4.303 3.960 -0.000 0.000 0.628 212 G C 0.180 175.085 174.900 0.008 0.000 1.412 212 G CA -0.095 45.012 45.100 0.010 0.000 0.864 212 G HN 2.095 nan 8.290 nan 0.000 0.544 213 G N -0.372 108.434 108.800 0.010 0.000 2.528 213 G HA2 0.533 4.493 3.960 -0.000 0.000 0.289 213 G HA3 0.533 4.493 3.960 -0.000 0.000 0.289 213 G C 0.154 175.047 174.900 -0.012 0.000 1.192 213 G CA -0.188 44.912 45.100 -0.001 0.000 0.921 213 G HN 0.844 nan 8.290 nan 0.000 0.512 214 N N -0.683 117.994 118.700 -0.039 0.000 2.479 214 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 214 N C 1.064 176.522 175.510 -0.088 0.000 1.232 214 N CA -0.588 52.411 53.050 -0.084 0.000 0.920 214 N CB 1.434 39.854 38.487 -0.112 0.000 1.105 214 N HN 0.131 nan 8.380 nan 0.000 0.444 215 L N 0.522 121.636 121.223 -0.182 0.000 2.341 215 L HA 0.060 4.400 4.340 -0.000 0.000 0.214 215 L C 0.500 177.234 176.870 -0.227 0.000 1.115 215 L CA 1.195 55.911 54.840 -0.208 0.000 0.820 215 L CB -0.738 40.986 42.059 -0.559 0.000 0.944 215 L HN 0.681 nan 8.230 nan 0.000 0.452 216 D N -4.050 116.170 120.400 -0.301 0.000 2.768 216 D HA 0.365 5.005 4.640 -0.000 0.000 0.327 216 D C -0.797 175.381 176.300 -0.202 0.000 1.302 216 D CA -0.704 53.158 54.000 -0.230 0.000 0.897 216 D CB 1.275 41.874 40.800 -0.335 0.000 1.420 216 D HN -0.267 nan 8.370 nan 0.000 0.494 217 S N -0.987 114.614 115.700 -0.166 0.000 2.733 217 S HA 0.637 5.107 4.470 -0.000 0.000 0.294 217 S C -0.967 173.525 174.600 -0.180 0.000 1.149 217 S CA -0.674 57.427 58.200 -0.165 0.000 1.034 217 S CB 0.093 63.221 63.200 -0.119 0.000 1.015 217 S HN 0.668 nan 8.310 nan 0.000 0.486 218 K N 2.567 122.828 120.400 -0.232 0.000 2.228 218 K HA 0.870 5.190 4.320 -0.000 0.000 0.261 218 K C -0.242 176.163 176.600 -0.325 0.000 0.941 218 K CA -1.216 54.921 56.287 -0.250 0.000 0.792 218 K CB 0.714 33.065 32.500 -0.248 0.000 1.495 218 K HN 0.638 nan 8.250 nan 0.000 0.387 219 G N -0.393 108.192 108.800 -0.360 0.000 2.684 219 G HA2 0.538 4.498 3.960 -0.000 0.000 0.290 219 G HA3 0.538 4.498 3.960 -0.000 0.000 0.290 219 G C -2.028 172.608 174.900 -0.441 0.000 1.425 219 G CA -0.644 44.181 45.100 -0.460 0.000 0.822 219 G HN 0.288 nan 8.290 nan 0.000 0.482 220 Y N -0.293 119.694 120.300 -0.522 0.000 2.334 220 Y HA 0.695 5.245 4.550 -0.000 0.000 0.328 220 Y C 0.913 176.399 175.900 -0.691 0.000 1.130 220 Y CA -0.825 56.901 58.100 -0.623 0.000 1.163 220 Y CB 2.014 39.953 38.460 -0.868 0.000 1.207 220 Y HN 0.721 nan 8.280 nan 0.000 0.471 221 G N 2.130 110.925 108.800 -0.008 0.000 2.574 221 G HA2 0.630 4.590 3.960 -0.000 0.000 0.299 221 G HA3 0.630 4.590 3.960 -0.000 0.000 0.299 221 G C -1.330 173.941 174.900 0.618 0.000 1.298 221 G CA -0.962 44.322 45.100 0.307 0.000 0.952 221 G HN 0.559 nan 8.290 nan 0.000 0.477 222 I N 1.364 122.262 120.570 0.546 0.000 2.416 222 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 222 I C 0.771 176.977 176.117 0.149 0.000 1.051 222 I CA -0.235 61.255 61.300 0.317 0.000 1.375 222 I CB 1.432 39.545 38.000 0.188 0.000 1.407 222 I HN 0.505 nan 8.210 nan 0.000 0.516 223 A N 5.077 127.879 122.820 -0.030 0.000 2.325 223 A HA 0.853 5.173 4.320 -0.000 0.000 0.333 223 A C -0.119 177.319 177.584 -0.244 0.000 1.155 223 A CA -0.402 51.442 52.037 -0.322 0.000 0.814 223 A CB 1.198 19.811 19.000 -0.646 0.000 1.206 223 A HN 0.726 nan 8.150 nan 0.000 0.482 224 T N -0.186 114.205 114.554 -0.271 0.000 2.896 224 T HA 0.785 5.135 4.350 -0.000 0.000 0.297 224 T C -3.184 171.376 174.700 -0.232 0.000 1.108 224 T CA -1.983 59.994 62.100 -0.206 0.000 1.004 224 T CB 1.793 70.575 68.868 -0.144 0.000 1.159 224 T HN 0.440 nan 8.240 nan 0.000 0.499 225 P HA 0.225 nan 4.420 nan 0.000 0.271 225 P C -0.491 176.709 177.300 -0.166 0.000 1.218 225 P CA -0.481 62.501 63.100 -0.198 0.000 0.780 225 P CB 0.506 32.108 31.700 -0.163 0.000 0.901 226 K N 1.746 122.045 120.400 -0.168 0.000 2.504 226 K HA 0.194 4.513 4.320 -0.000 0.000 0.278 226 K C 1.479 178.024 176.600 -0.092 0.000 1.025 226 K CA 1.810 58.022 56.287 -0.125 0.000 1.093 226 K CB -1.245 31.185 32.500 -0.117 0.000 0.873 226 K HN 0.805 nan 8.250 nan 0.000 0.483 227 G N 2.107 110.864 108.800 -0.073 0.000 2.179 227 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 227 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 227 G C 0.216 175.083 174.900 -0.055 0.000 0.977 227 G CA 0.441 45.508 45.100 -0.054 0.000 0.641 227 G HN 0.785 nan 8.290 nan 0.000 0.533 228 S N 0.362 116.020 115.700 -0.071 0.000 2.558 228 S HA 0.404 4.874 4.470 -0.000 0.000 0.288 228 S C 1.940 176.509 174.600 -0.052 0.000 1.318 228 S CA 0.969 59.127 58.200 -0.071 0.000 1.056 228 S CB 0.720 63.863 63.200 -0.094 0.000 0.853 228 S HN 1.528 nan 8.310 nan 0.000 0.505 229 S N 4.653 120.325 115.700 -0.046 0.000 2.515 229 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 229 S C 1.510 176.098 174.600 -0.020 0.000 0.987 229 S CA 0.321 58.505 58.200 -0.028 0.000 0.936 229 S CB -0.398 62.789 63.200 -0.022 0.000 0.766 229 S HN 0.728 nan 8.310 nan 0.000 0.528 230 L N 0.976 122.174 121.223 -0.041 0.000 2.375 230 L HA 0.216 4.556 4.340 -0.000 0.000 0.215 230 L C 2.835 179.703 176.870 -0.003 0.000 1.108 230 L CA 0.545 55.368 54.840 -0.029 0.000 0.830 230 L CB -1.073 40.923 42.059 -0.104 0.000 0.959 230 L HN 0.479 nan 8.230 nan 0.000 0.457 231 G N 0.983 109.770 108.800 -0.021 0.000 2.529 231 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.219 231 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.219 231 G C 1.311 176.221 174.900 0.017 0.000 1.177 231 G CA 1.522 46.617 45.100 -0.009 0.000 0.773 231 G HN 0.391 nan 8.290 nan 0.000 0.573 232 N N 1.142 119.852 118.700 0.016 0.000 2.025 232 N HA -0.039 4.701 4.740 -0.000 0.000 0.194 232 N C 2.447 177.979 175.510 0.037 0.000 1.044 232 N CA 2.261 55.326 53.050 0.024 0.000 0.851 232 N CB -0.570 37.929 38.487 0.019 0.000 1.036 232 N HN 0.286 nan 8.380 nan 0.000 0.422 233 A N 0.013 122.862 122.820 0.049 0.000 1.908 233 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 233 A C 2.496 180.124 177.584 0.074 0.000 1.181 233 A CA 1.801 53.877 52.037 0.066 0.000 0.627 233 A CB -1.044 18.013 19.000 0.096 0.000 0.818 233 A HN 0.213 nan 8.150 nan 0.000 0.445 234 V N 0.821 120.788 119.914 0.088 0.000 2.332 234 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 234 V C 2.464 178.599 176.094 0.068 0.000 1.055 234 V CA 2.450 64.805 62.300 0.091 0.000 1.038 234 V CB -1.128 30.747 31.823 0.086 0.000 0.651 234 V HN 0.784 nan 8.190 nan 0.000 0.450 235 N N 0.291 119.027 118.700 0.061 0.000 2.084 235 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 235 N C 1.669 177.204 175.510 0.042 0.000 1.030 235 N CA 1.728 54.815 53.050 0.061 0.000 0.849 235 N CB -0.325 38.194 38.487 0.053 0.000 1.012 235 N HN 0.446 nan 8.380 nan 0.000 0.423 236 L N -0.337 120.903 121.223 0.028 0.000 2.131 236 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 236 L C 2.426 179.285 176.870 -0.018 0.000 1.092 236 L CA 1.112 55.957 54.840 0.009 0.000 0.759 236 L CB -0.638 41.427 42.059 0.010 0.000 0.903 236 L HN 0.253 nan 8.230 nan 0.000 0.435 237 A N -0.231 122.580 122.820 -0.015 0.000 1.930 237 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 237 A C 2.348 179.888 177.584 -0.073 0.000 1.175 237 A CA 1.566 53.561 52.037 -0.072 0.000 0.627 237 A CB -0.709 18.281 19.000 -0.017 0.000 0.815 237 A HN 0.183 nan 8.150 nan 0.000 0.443 238 V N 0.252 120.167 119.914 0.001 0.000 2.343 238 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 238 V C 2.553 178.665 176.094 0.029 0.000 1.051 238 V CA 1.903 64.229 62.300 0.043 0.000 1.036 238 V CB -0.752 31.145 31.823 0.123 0.000 0.654 238 V HN 0.571 nan 8.190 nan 0.000 0.451 239 L N -0.186 121.046 121.223 0.015 0.000 2.046 239 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 239 L C 2.576 179.432 176.870 -0.025 0.000 1.077 239 L CA 1.961 56.804 54.840 0.006 0.000 0.747 239 L CB -0.648 41.414 42.059 0.004 0.000 0.896 239 L HN 0.327 nan 8.230 nan 0.000 0.432 240 K N 0.802 121.161 120.400 -0.069 0.000 2.026 240 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 240 K C 2.162 178.692 176.600 -0.116 0.000 1.048 240 K CA 1.219 57.437 56.287 -0.115 0.000 0.929 240 K CB -0.061 32.309 32.500 -0.217 0.000 0.713 240 K HN 0.213 nan 8.250 nan 0.000 0.439 241 L N 1.059 122.205 121.223 -0.129 0.000 2.083 241 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 241 L C 2.391 179.257 176.870 -0.006 0.000 1.083 241 L CA 1.119 55.914 54.840 -0.075 0.000 0.752 241 L CB -0.631 41.393 42.059 -0.058 0.000 0.899 241 L HN 0.335 nan 8.230 nan 0.000 0.433 242 N N 0.505 119.214 118.700 0.016 0.000 2.142 242 N HA -0.187 4.552 4.740 -0.000 0.000 0.186 242 N C 1.727 177.251 175.510 0.023 0.000 1.023 242 N CA 1.378 54.453 53.050 0.042 0.000 0.852 242 N CB 0.064 38.584 38.487 0.055 0.000 0.998 242 N HN 0.292 nan 8.380 nan 0.000 0.424 243 E N -0.322 119.881 120.200 0.005 0.000 2.268 243 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 243 E C 1.629 178.230 176.600 0.003 0.000 0.995 243 E CA 0.609 57.010 56.400 0.002 0.000 0.836 243 E CB 0.013 29.709 29.700 -0.007 0.000 0.763 243 E HN 0.559 nan 8.360 nan 0.000 0.491 244 Q N -0.886 118.913 119.800 -0.001 0.000 2.389 244 Q HA 0.026 4.366 4.340 -0.000 0.000 0.204 244 Q C 1.176 177.188 176.000 0.020 0.000 0.944 244 Q CA 0.594 56.401 55.803 0.007 0.000 0.908 244 Q CB 0.645 29.385 28.738 0.004 0.000 1.002 244 Q HN 0.391 nan 8.270 nan 0.000 0.493 245 G N 0.772 109.587 108.800 0.026 0.000 2.157 245 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 245 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 245 G C 0.544 175.475 174.900 0.051 0.000 0.979 245 G CA 0.260 45.383 45.100 0.038 0.000 0.650 245 G HN 0.355 nan 8.290 nan 0.000 0.529 246 L N 0.438 121.688 121.223 0.045 0.000 2.093 246 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 246 L C 2.720 179.632 176.870 0.069 0.000 1.085 246 L CA 2.398 57.267 54.840 0.048 0.000 0.755 246 L CB -0.765 41.312 42.059 0.032 0.000 0.904 246 L HN 0.476 nan 8.230 nan 0.000 0.435 247 L N -0.301 120.977 121.223 0.091 0.000 2.046 247 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 247 L C 2.329 179.332 176.870 0.221 0.000 1.077 247 L CA 1.344 56.287 54.840 0.172 0.000 0.747 247 L CB -0.737 41.450 42.059 0.213 0.000 0.896 247 L HN 0.261 nan 8.230 nan 0.000 0.432 248 D N 0.090 120.579 120.400 0.149 0.000 2.144 248 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 248 D C 2.089 178.482 176.300 0.156 0.000 0.978 248 D CA 1.038 55.119 54.000 0.135 0.000 0.833 248 D CB 0.025 40.875 40.800 0.084 0.000 0.961 248 D HN 0.271 nan 8.370 nan 0.000 0.470 249 K N 0.771 121.250 120.400 0.131 0.000 2.026 249 K HA -0.076 4.243 4.320 -0.000 0.000 0.208 249 K C 2.298 179.002 176.600 0.173 0.000 1.048 249 K CA 0.663 57.023 56.287 0.121 0.000 0.929 249 K CB -0.087 32.461 32.500 0.080 0.000 0.713 249 K HN 0.073 nan 8.250 nan 0.000 0.439 250 L N 0.782 122.131 121.223 0.210 0.000 2.083 250 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 250 L C 2.544 179.799 176.870 0.642 0.000 1.083 250 L CA 1.112 56.151 54.840 0.332 0.000 0.752 250 L CB -0.431 41.664 42.059 0.061 0.000 0.899 250 L HN 0.181 nan 8.230 nan 0.000 0.433 251 K N 0.739 121.480 120.400 0.568 0.000 2.026 251 K HA -0.152 4.167 4.320 -0.000 0.000 0.208 251 K C 1.856 178.732 176.600 0.461 0.000 1.048 251 K CA 1.511 58.056 56.287 0.430 0.000 0.929 251 K CB -0.152 32.416 32.500 0.113 0.000 0.713 251 K HN 0.192 nan 8.250 nan 0.000 0.439 252 N N 0.762 119.678 118.700 0.360 0.000 2.188 252 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 252 N C 1.547 177.221 175.510 0.273 0.000 1.018 252 N CA 1.118 54.388 53.050 0.367 0.000 0.858 252 N CB -0.181 38.453 38.487 0.244 0.000 0.989 252 N HN 0.345 nan 8.380 nan 0.000 0.426 253 K N -0.060 120.442 120.400 0.170 0.000 2.057 253 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 253 K C 1.382 177.845 176.600 -0.229 0.000 1.049 253 K CA 1.270 57.498 56.287 -0.098 0.000 0.931 253 K CB -0.104 32.245 32.500 -0.252 0.000 0.714 253 K HN 0.185 nan 8.250 nan 0.000 0.440 254 W N -1.138 120.331 121.300 0.282 0.000 2.942 254 W HA 0.109 4.769 4.660 -0.000 0.000 0.263 254 W C 1.854 178.386 176.519 0.022 0.000 1.296 254 W CA -0.690 56.737 57.345 0.137 0.000 1.504 254 W CB 0.125 29.636 29.460 0.084 0.000 1.096 254 W HN 0.161 nan 8.180 nan 0.000 0.639 255 W N -1.850 119.485 121.300 0.058 0.000 2.846 255 W HA 0.008 4.668 4.660 -0.000 0.000 0.273 255 W C 1.461 177.696 176.519 -0.474 0.000 1.081 255 W CA 0.910 58.098 57.345 -0.261 0.000 1.692 255 W CB -0.802 28.244 29.460 -0.691 0.000 1.106 255 W HN -0.114 nan 8.180 nan 0.000 0.577 256 Y N 0.022 120.541 120.300 0.365 0.000 2.522 256 Y HA 0.084 4.633 4.550 -0.000 0.000 0.277 256 Y C 0.311 176.280 175.900 0.115 0.000 1.104 256 Y CA -0.093 58.127 58.100 0.199 0.000 1.260 256 Y CB -0.565 37.995 38.460 0.167 0.000 1.151 256 Y HN -0.391 nan 8.280 nan 0.000 0.539 257 D N 1.139 121.659 120.400 0.201 0.000 2.417 257 D HA 0.336 4.975 4.640 -0.000 0.000 0.250 257 D C 0.902 177.220 176.300 0.030 0.000 1.166 257 D CA 1.444 55.495 54.000 0.085 0.000 0.881 257 D CB 0.597 41.408 40.800 0.019 0.000 1.164 257 D HN 0.284 nan 8.370 nan 0.000 0.467 258 K N 0.773 121.186 120.400 0.023 0.000 3.423 258 K HA -0.060 4.260 4.320 -0.000 0.000 0.306 258 K C 0.735 177.346 176.600 0.019 0.000 1.331 258 K CA 0.791 57.081 56.287 0.005 0.000 0.905 258 K CB -2.309 nan 32.500 nan 0.000 1.332 258 K HN 0.830 nan 8.250 nan 0.000 0.473 259 G N -0.259 108.567 108.800 0.044 0.000 2.484 259 G HA2 0.365 4.325 3.960 -0.000 0.000 0.235 259 G HA3 0.365 4.325 3.960 -0.000 0.000 0.235 259 G C 0.639 175.545 174.900 0.010 0.000 1.282 259 G CA 0.346 45.464 45.100 0.030 0.000 0.857 259 G HN 0.635 nan 8.290 nan 0.000 0.571 260 E N -0.080 120.108 120.200 -0.021 0.000 2.481 260 E HA 0.109 4.459 4.350 -0.000 0.000 0.198 260 E C 0.384 176.979 176.600 -0.008 0.000 1.027 260 E CA -0.237 56.152 56.400 -0.017 0.000 0.900 260 E CB 0.377 30.055 29.700 -0.037 0.000 0.993 260 E HN 0.413 nan 8.360 nan 0.000 0.482 261 c N 0.000 118.601 118.600 0.002 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.336 56.329 0.011 0.000 1.963 261 c CB 0.000 42.515 42.510 0.009 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568