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 3cwb_1_D DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.920 174.900 0.034 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 E N 0.367 120.583 120.200 0.026 0.000 2.301 2 E HA 0.352 4.702 4.350 0.000 0.000 0.195 2 E C 0.480 177.094 176.600 0.024 0.000 1.171 2 E CA -0.190 56.226 56.400 0.025 0.000 1.142 2 E CB 0.327 30.039 29.700 0.020 0.000 1.218 2 E HN 0.305 nan 8.360 nan 0.000 0.448 3 L N 2.420 123.657 121.223 0.024 0.000 2.312 3 L HA 0.332 4.672 4.340 0.000 0.000 0.281 3 L C -0.087 176.797 176.870 0.022 0.000 1.070 3 L CA -0.366 54.482 54.840 0.013 0.000 0.805 3 L CB 0.745 42.813 42.059 0.014 0.000 1.174 3 L HN 0.302 nan 8.230 nan 0.000 0.434 4 E N 4.244 124.443 120.200 -0.002 0.000 2.366 4 E HA 0.349 4.699 4.350 0.000 0.000 0.278 4 E C -1.641 174.938 176.600 -0.034 0.000 0.923 4 E CA -1.023 55.396 56.400 0.032 0.000 0.761 4 E CB 2.471 32.236 29.700 0.108 0.000 1.231 4 E HN 0.355 nan 8.360 nan 0.000 0.443 5 L N 2.171 123.439 121.223 0.075 0.000 2.264 5 L HA 0.388 4.728 4.340 0.000 0.000 0.289 5 L C -1.006 176.052 176.870 0.312 0.000 1.044 5 L CA -0.052 54.853 54.840 0.108 0.000 0.807 5 L CB 0.560 42.696 42.059 0.128 0.000 1.192 5 L HN 0.617 nan 8.230 nan 0.000 0.425 6 H N 4.803 123.990 119.070 0.195 0.000 2.488 6 H HA 0.483 5.039 4.556 -0.000 0.000 0.347 6 H C -2.107 173.329 175.328 0.180 0.000 1.174 6 H CA -1.973 54.177 56.048 0.170 0.000 1.307 6 H CB 0.901 30.726 29.762 0.106 0.000 1.517 6 H HN 0.588 nan 8.280 nan 0.000 0.554 7 P HA 0.148 nan 4.420 nan 0.000 0.278 7 P C -2.422 174.967 177.300 0.148 0.000 1.258 7 P CA -1.372 61.751 63.100 0.039 0.000 0.811 7 P CB 1.013 32.673 31.700 -0.066 0.000 1.063 8 P HA 0.346 nan 4.420 nan 0.000 0.302 8 P C -1.060 176.268 177.300 0.046 0.000 1.307 8 P CA -0.583 62.532 63.100 0.025 0.000 0.754 8 P CB 0.516 32.127 31.700 -0.149 0.000 1.298 9 A N 0.087 122.842 122.820 -0.108 0.000 2.802 9 A HA 0.505 4.825 4.320 0.000 0.000 0.344 9 A C -0.392 177.120 177.584 -0.119 0.000 1.215 9 A CA -0.632 51.419 52.037 0.022 0.000 0.821 9 A CB -1.047 17.980 19.000 0.045 0.000 1.099 9 A HN 0.255 nan 8.150 nan 0.000 0.479 10 F N 2.138 121.992 119.950 -0.159 0.000 2.553 10 F HA 0.268 4.795 4.527 0.000 0.000 0.356 10 F C -1.344 174.169 175.800 -0.477 0.000 1.142 10 F CA -1.350 56.362 58.000 -0.480 0.000 1.322 10 F CB 0.292 38.690 39.000 -1.004 0.000 1.126 10 F HN 0.367 nan 8.300 nan 0.000 0.599 11 P HA 0.032 nan 4.420 nan 0.000 0.225 11 P C -1.161 176.034 177.300 -0.175 0.000 1.813 11 P CA -0.405 62.608 63.100 -0.145 0.000 1.013 11 P CB -0.492 31.140 31.700 -0.113 0.000 1.961 12 W N 1.377 122.602 121.300 -0.125 0.000 2.314 12 W HA -0.036 4.624 4.660 -0.000 0.000 0.339 12 W C 1.825 178.152 176.519 -0.320 0.000 1.293 12 W CA 0.313 57.471 57.345 -0.311 0.000 1.288 12 W CB -0.623 28.513 29.460 -0.540 0.000 1.186 12 W HN 0.282 nan 8.180 nan 0.000 0.566 13 S N 0.514 116.161 115.700 -0.088 0.000 2.488 13 S HA -0.278 4.192 4.470 0.000 0.000 0.246 13 S C 1.001 175.629 174.600 0.046 0.000 0.992 13 S CA 1.664 59.854 58.200 -0.016 0.000 0.963 13 S CB -0.864 62.357 63.200 0.035 0.000 0.754 13 S HN 0.759 nan 8.310 nan 0.000 0.519 14 H N -1.740 117.445 119.070 0.192 0.000 2.567 14 H HA 0.495 5.051 4.556 0.000 0.000 0.267 14 H C 1.461 176.911 175.328 0.203 0.000 1.148 14 H CA 0.009 56.163 56.048 0.177 0.000 1.031 14 H CB -0.276 29.560 29.762 0.123 0.000 1.691 14 H HN 0.351 nan 8.280 nan 0.000 0.588 15 G N 1.343 110.256 108.800 0.188 0.000 2.402 15 G HA2 -0.080 3.880 3.960 0.000 0.000 0.216 15 G HA3 -0.080 3.880 3.960 0.000 0.000 0.216 15 G C 1.069 176.072 174.900 0.170 0.000 1.162 15 G CA 0.335 45.566 45.100 0.217 0.000 0.777 15 G HN 0.495 nan 8.290 nan 0.000 0.539 16 G N 0.958 109.835 108.800 0.129 0.000 2.414 16 G HA2 0.331 4.291 3.960 0.000 0.000 0.236 16 G HA3 0.331 4.291 3.960 0.000 0.000 0.236 16 G C -0.665 174.278 174.900 0.071 0.000 1.293 16 G CA -0.254 44.897 45.100 0.086 0.000 0.869 16 G HN 0.136 nan 8.290 nan 0.000 0.556 17 P HA -0.070 nan 4.420 nan 0.000 0.234 17 P C 0.800 178.098 177.300 -0.003 0.000 1.162 17 P CA 0.939 64.043 63.100 0.007 0.000 0.759 17 P CB 0.153 31.853 31.700 0.001 0.000 0.813 18 L N -2.043 119.191 121.223 0.019 0.000 3.360 18 L HA 0.182 4.522 4.340 0.000 0.000 0.303 18 L C 0.217 177.112 176.870 0.042 0.000 1.218 18 L CA 0.050 54.898 54.840 0.015 0.000 1.059 18 L CB 0.504 42.570 42.059 0.011 0.000 1.468 18 L HN -0.248 nan 8.230 nan 0.000 0.614 19 S N 1.570 117.320 115.700 0.084 0.000 2.439 19 S HA 0.595 5.065 4.470 0.000 0.000 0.282 19 S C 0.503 175.246 174.600 0.238 0.000 1.170 19 S CA -0.468 57.818 58.200 0.142 0.000 1.054 19 S CB 1.438 64.736 63.200 0.164 0.000 0.956 19 S HN 0.257 nan 8.310 nan 0.000 0.490 20 A N 3.857 126.784 122.820 0.179 0.000 2.346 20 A HA 0.536 4.856 4.320 0.000 0.000 0.252 20 A C 0.430 178.156 177.584 0.238 0.000 1.089 20 A CA -0.578 51.584 52.037 0.207 0.000 0.797 20 A CB 0.097 19.126 19.000 0.049 0.000 1.047 20 A HN 0.834 nan 8.150 nan 0.000 0.494 21 L N 0.197 121.525 121.223 0.175 0.000 2.479 21 L HA 0.059 4.399 4.340 0.000 0.000 0.270 21 L C 0.417 177.421 176.870 0.223 0.000 1.236 21 L CA -0.119 54.784 54.840 0.105 0.000 0.823 21 L CB 0.206 42.265 42.059 0.001 0.000 1.098 21 L HN 0.713 nan 8.230 nan 0.000 0.500 22 D N -0.114 120.445 120.400 0.264 0.000 2.494 22 D HA 0.048 4.688 4.640 0.000 0.000 0.217 22 D C 1.219 177.636 176.300 0.194 0.000 1.153 22 D CA 0.018 54.129 54.000 0.185 0.000 0.954 22 D CB 0.084 40.985 40.800 0.169 0.000 1.034 22 D HN 0.391 nan 8.370 nan 0.000 0.518 23 H N 0.867 119.937 119.070 -0.001 0.000 2.554 23 H HA -0.100 4.456 4.556 0.000 0.000 0.292 23 H C 1.157 176.437 175.328 -0.080 0.000 1.066 23 H CA 0.533 56.544 56.048 -0.061 0.000 1.206 23 H CB 0.619 30.340 29.762 -0.069 0.000 1.351 23 H HN 0.255 nan 8.280 nan 0.000 0.598 24 S N -0.836 114.900 115.700 0.061 0.000 2.460 24 S HA -0.088 4.382 4.470 0.000 0.000 0.226 24 S C 2.155 176.731 174.600 -0.040 0.000 1.057 24 S CA 0.395 58.584 58.200 -0.018 0.000 0.948 24 S CB 0.276 63.467 63.200 -0.015 0.000 0.822 24 S HN 0.305 nan 8.310 nan 0.000 0.512 25 S N 1.277 116.987 115.700 0.016 0.000 2.442 25 S HA -0.039 4.431 4.470 0.000 0.000 0.236 25 S C 1.740 176.376 174.600 0.060 0.000 1.007 25 S CA 0.778 58.996 58.200 0.030 0.000 0.965 25 S CB -0.260 63.007 63.200 0.112 0.000 0.773 25 S HN 0.270 nan 8.310 nan 0.000 0.504 26 V N 1.700 121.652 119.914 0.063 0.000 2.346 26 V HA -0.014 4.106 4.120 0.000 0.000 0.244 26 V C 2.611 178.756 176.094 0.084 0.000 1.037 26 V CA 1.825 64.188 62.300 0.105 0.000 1.029 26 V CB -0.678 31.109 31.823 -0.060 0.000 0.663 26 V HN 0.473 nan 8.190 nan 0.000 0.454 27 R N 0.083 120.547 120.500 -0.060 0.000 2.091 27 R HA -0.181 4.159 4.340 0.000 0.000 0.238 27 R C 2.523 178.815 176.300 -0.014 0.000 1.136 27 R CA 1.725 57.776 56.100 -0.083 0.000 0.959 27 R CB -0.174 29.984 30.300 -0.237 0.000 0.856 27 R HN 0.416 nan 8.270 nan 0.000 0.437 28 R N -0.575 119.842 120.500 -0.140 0.000 2.075 28 R HA -0.077 4.263 4.340 0.000 0.000 0.230 28 R C 2.434 178.645 176.300 -0.147 0.000 1.140 28 R CA 1.423 57.333 56.100 -0.316 0.000 0.928 28 R CB -0.870 29.020 30.300 -0.685 0.000 0.834 28 R HN 0.431 nan 8.270 nan 0.000 0.429 29 G N 1.455 110.237 108.800 -0.030 0.000 2.606 29 G HA2 -0.377 3.583 3.960 0.000 0.000 0.221 29 G HA3 -0.377 3.583 3.960 0.000 0.000 0.221 29 G C 1.239 175.989 174.900 -0.249 0.000 1.152 29 G CA 1.287 46.422 45.100 0.057 0.000 0.765 29 G HN 0.349 nan 8.290 nan 0.000 0.595 30 F N 1.309 120.853 119.950 -0.678 0.000 2.043 30 F HA -0.209 4.318 4.527 0.000 0.000 0.297 30 F C 2.797 178.318 175.800 -0.466 0.000 1.121 30 F CA 2.538 59.889 58.000 -1.082 0.000 1.199 30 F CB -0.802 37.860 39.000 -0.563 0.000 0.968 30 F HN 0.292 nan 8.300 nan 0.000 0.478 31 Q N -0.044 119.488 119.800 -0.447 0.000 2.133 31 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 31 Q C 2.225 178.014 176.000 -0.351 0.000 0.991 31 Q CA 2.520 58.068 55.803 -0.425 0.000 0.867 31 Q CB -0.381 28.318 28.738 -0.065 0.000 0.911 31 Q HN 0.434 nan 8.270 nan 0.000 0.417 32 V N 0.052 119.860 119.914 -0.177 0.000 2.407 32 V HA -0.256 3.864 4.120 0.000 0.000 0.248 32 V C 1.869 177.863 176.094 -0.168 0.000 1.055 32 V CA 1.962 64.209 62.300 -0.089 0.000 1.049 32 V CB -0.697 31.155 31.823 0.048 0.000 0.662 32 V HN 0.498 nan 8.190 nan 0.000 0.455 33 Y N 1.357 121.440 120.300 -0.362 0.000 2.184 33 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 33 Y C 2.596 178.280 175.900 -0.360 0.000 1.129 33 Y CA 2.167 60.092 58.100 -0.291 0.000 1.144 33 Y CB -0.316 37.952 38.460 -0.320 0.000 0.995 33 Y HN 0.129 nan 8.280 nan 0.000 0.513 34 K N 0.141 120.016 120.400 -0.874 0.000 2.097 34 K HA -0.202 4.118 4.320 0.000 0.000 0.206 34 K C 1.548 177.805 176.600 -0.571 0.000 1.049 34 K CA 2.022 57.781 56.287 -0.881 0.000 0.933 34 K CB -0.152 31.714 32.500 -1.056 0.000 0.717 34 K HN 0.539 nan 8.250 nan 0.000 0.442 35 Q N -0.362 119.174 119.800 -0.439 0.000 2.319 35 Q HA 0.053 4.393 4.340 0.000 0.000 0.202 35 Q C 1.202 177.057 176.000 -0.241 0.000 0.896 35 Q CA 0.024 55.655 55.803 -0.288 0.000 0.942 35 Q CB 1.089 29.698 28.738 -0.214 0.000 1.083 35 Q HN 0.131 nan 8.270 nan 0.000 0.510 36 V N -1.876 117.881 119.914 -0.261 0.000 3.279 36 V HA -0.104 4.016 4.120 0.000 0.000 0.213 36 V C 1.840 177.845 176.094 -0.148 0.000 1.335 36 V CA 0.377 62.567 62.300 -0.183 0.000 1.317 36 V CB -0.128 31.607 31.823 -0.146 0.000 1.209 36 V HN 0.322 nan 8.190 nan 0.000 0.525 37 C N 1.748 120.969 119.300 -0.130 0.000 2.446 37 C HA -0.071 4.389 4.460 0.000 0.000 0.277 37 C C 2.787 177.727 174.990 -0.084 0.000 1.275 37 C CA 1.023 60.060 59.018 0.032 0.000 1.727 37 C CB -1.206 26.697 27.740 0.272 0.000 2.010 37 C HN 0.684 nan 8.230 nan 0.000 0.486 38 S N 1.378 116.767 115.700 -0.519 0.000 2.872 38 S HA 0.163 4.633 4.470 0.000 0.000 0.240 38 S C 1.067 175.552 174.600 -0.192 0.000 0.983 38 S CA 0.841 58.759 58.200 -0.471 0.000 1.012 38 S CB -0.497 62.212 63.200 -0.818 0.000 0.797 38 S HN 0.713 nan 8.310 nan 0.000 0.540 39 A N -1.165 121.582 122.820 -0.122 0.000 2.382 39 A HA 0.496 4.816 4.320 0.000 0.000 0.228 39 A C 1.438 179.005 177.584 -0.029 0.000 1.217 39 A CA 0.229 52.203 52.037 -0.104 0.000 0.923 39 A CB -0.078 18.859 19.000 -0.106 0.000 0.979 39 A HN 0.661 nan 8.150 nan 0.000 0.515 40 C N -1.547 117.780 119.300 0.045 0.000 4.417 40 C HA 0.312 4.772 4.460 0.000 0.000 0.542 40 C C 0.109 175.127 174.990 0.047 0.000 1.448 40 C CA -0.459 58.637 59.018 0.130 0.000 2.438 40 C CB -0.410 27.260 27.740 -0.116 0.000 3.588 40 C HN 0.528 nan 8.230 nan 0.000 0.564 41 H N 2.265 121.482 119.070 0.244 0.000 2.488 41 H HA 0.447 5.003 4.556 0.000 0.000 0.322 41 H C 0.048 175.588 175.328 0.353 0.000 1.078 41 H CA 0.324 56.543 56.048 0.285 0.000 1.260 41 H CB 1.547 31.495 29.762 0.310 0.000 1.425 41 H HN 0.378 nan 8.280 nan 0.000 0.471 42 S N 2.147 118.102 115.700 0.425 0.000 2.617 42 S HA 0.275 4.745 4.470 0.000 0.000 0.269 42 S C 0.731 175.536 174.600 0.341 0.000 1.292 42 S CA -0.851 57.563 58.200 0.355 0.000 1.010 42 S CB 1.590 64.936 63.200 0.243 0.000 0.944 42 S HN 0.693 nan 8.310 nan 0.000 0.536 43 M N 0.921 120.710 119.600 0.314 0.000 3.470 43 M HA 0.277 4.757 4.480 0.000 0.000 0.454 43 M C -0.349 176.011 176.300 0.100 0.000 1.631 43 M CA -0.131 55.292 55.300 0.205 0.000 0.732 43 M CB 0.024 32.794 32.600 0.283 0.000 1.454 43 M HN 0.582 nan 8.290 nan 0.000 0.521 44 D N 0.773 121.187 120.400 0.024 0.000 2.286 44 D HA -0.263 4.377 4.640 0.000 0.000 0.195 44 D C 0.567 176.712 176.300 -0.257 0.000 1.012 44 D CA 2.072 55.964 54.000 -0.182 0.000 0.901 44 D CB -0.408 40.145 40.800 -0.411 0.000 0.903 44 D HN 0.633 nan 8.370 nan 0.000 0.451 45 Y N -0.249 120.103 120.300 0.086 0.000 2.468 45 Y HA 0.243 4.793 4.550 0.000 0.000 0.268 45 Y C 0.599 176.502 175.900 0.005 0.000 1.177 45 Y CA -0.351 57.817 58.100 0.114 0.000 1.265 45 Y CB 0.621 39.138 38.460 0.095 0.000 1.103 45 Y HN -0.255 nan 8.280 nan 0.000 0.522 46 V N 0.270 120.121 119.914 -0.104 0.000 2.715 46 V HA 0.872 4.992 4.120 0.000 0.000 0.310 46 V C -0.160 175.386 176.094 -0.912 0.000 1.054 46 V CA -1.088 60.897 62.300 -0.524 0.000 0.928 46 V CB 1.554 32.965 31.823 -0.686 0.000 1.007 46 V HN 0.113 nan 8.190 nan 0.000 0.437 47 A N 1.730 124.017 122.820 -0.889 0.000 2.539 47 A HA 0.765 5.085 4.320 0.000 0.000 0.296 47 A C 0.010 177.463 177.584 -0.219 0.000 1.073 47 A CA -0.510 51.115 52.037 -0.688 0.000 0.700 47 A CB 0.841 19.310 19.000 -0.885 0.000 1.296 47 A HN 0.575 nan 8.150 nan 0.000 0.405 48 F N 0.908 120.905 119.950 0.079 0.000 2.141 48 F HA -0.308 4.219 4.527 0.000 0.000 0.300 48 F C 2.676 178.475 175.800 -0.001 0.000 1.079 48 F CA 2.463 60.558 58.000 0.159 0.000 1.264 48 F CB -0.368 38.712 39.000 0.134 0.000 1.011 48 F HN 0.811 nan 8.300 nan 0.000 0.487 49 R N 0.457 121.038 120.500 0.135 0.000 2.152 49 R HA -0.135 4.205 4.340 0.000 0.000 0.232 49 R C 1.644 177.966 176.300 0.036 0.000 1.117 49 R CA 1.652 57.784 56.100 0.053 0.000 0.981 49 R CB -0.874 29.431 30.300 0.008 0.000 0.870 49 R HN 0.249 nan 8.270 nan 0.000 0.451 50 N N 1.258 119.975 118.700 0.029 0.000 2.289 50 N HA -0.098 4.642 4.740 0.000 0.000 0.184 50 N C 1.860 177.479 175.510 0.181 0.000 1.016 50 N CA 1.164 54.286 53.050 0.120 0.000 0.872 50 N CB -0.105 38.461 38.487 0.131 0.000 0.973 50 N HN 0.318 nan 8.380 nan 0.000 0.433 51 L N 1.162 122.406 121.223 0.034 0.000 2.017 51 L HA -0.019 4.321 4.340 0.000 0.000 0.208 51 L C 0.930 177.753 176.870 -0.078 0.000 1.073 51 L CA 0.435 55.176 54.840 -0.164 0.000 0.745 51 L CB -0.483 41.349 42.059 -0.379 0.000 0.894 51 L HN 0.043 nan 8.230 nan 0.000 0.432 52 I N 0.604 121.165 120.570 -0.014 0.000 3.055 52 I HA -0.191 3.979 4.170 0.000 0.000 0.308 52 I C 1.645 177.768 176.117 0.010 0.000 1.224 52 I CA 1.066 62.375 61.300 0.014 0.000 1.443 52 I CB -0.210 37.807 38.000 0.027 0.000 1.318 52 I HN 0.462 nan 8.210 nan 0.000 0.577 53 G N 3.546 112.354 108.800 0.012 0.000 2.205 53 G HA2 -0.279 3.681 3.960 0.000 0.000 0.269 53 G HA3 -0.279 3.681 3.960 0.000 0.000 0.269 53 G C 0.678 175.583 174.900 0.008 0.000 0.977 53 G CA 0.704 45.816 45.100 0.020 0.000 0.652 53 G HN 0.527 nan 8.290 nan 0.000 0.539 54 V N -0.424 119.446 119.914 -0.073 0.000 2.996 54 V HA 0.226 4.346 4.120 0.000 0.000 0.235 54 V C 2.321 178.189 176.094 -0.377 0.000 1.205 54 V CA 2.876 65.029 62.300 -0.246 0.000 1.225 54 V CB 0.801 32.404 31.823 -0.366 0.000 0.995 54 V HN 0.864 nan 8.190 nan 0.000 0.484 55 T N -3.404 110.974 114.554 -0.294 0.000 2.992 55 T HA 0.305 4.655 4.350 0.000 0.000 0.255 55 T C 0.342 174.819 174.700 -0.372 0.000 0.938 55 T CA 0.026 61.939 62.100 -0.313 0.000 0.895 55 T CB 0.327 68.999 68.868 -0.327 0.000 1.221 55 T HN 0.439 nan 8.240 nan 0.000 0.512 56 H N 1.677 120.625 119.070 -0.204 0.000 2.894 56 H HA 0.673 5.229 4.556 0.000 0.000 0.368 56 H C -0.039 175.245 175.328 -0.075 0.000 1.181 56 H CA -0.528 55.444 56.048 -0.127 0.000 1.146 56 H CB 1.385 31.063 29.762 -0.140 0.000 1.839 56 H HN 0.246 nan 8.280 nan 0.000 0.557 57 T N -2.449 112.153 114.554 0.081 0.000 2.849 57 T HA 0.101 4.451 4.350 0.000 0.000 0.284 57 T C 1.289 176.022 174.700 0.056 0.000 1.004 57 T CA -0.547 61.580 62.100 0.046 0.000 1.021 57 T CB 1.351 70.237 68.868 0.030 0.000 1.013 57 T HN 0.826 nan 8.240 nan 0.000 0.527 58 E N 1.119 121.341 120.200 0.038 0.000 2.070 58 E HA -0.207 4.143 4.350 0.000 0.000 0.197 58 E C 2.305 178.927 176.600 0.037 0.000 1.004 58 E CA 1.517 57.938 56.400 0.035 0.000 0.805 58 E CB -0.724 28.991 29.700 0.025 0.000 0.744 58 E HN 0.811 nan 8.360 nan 0.000 0.451 59 A N 0.964 123.804 122.820 0.034 0.000 1.873 59 A HA -0.299 4.021 4.320 0.000 0.000 0.218 59 A C 2.037 179.648 177.584 0.044 0.000 1.193 59 A CA 2.023 54.079 52.037 0.032 0.000 0.629 59 A CB -0.805 18.211 19.000 0.028 0.000 0.826 59 A HN 0.437 nan 8.150 nan 0.000 0.447 60 E N -0.513 119.725 120.200 0.063 0.000 2.049 60 E HA -0.195 4.155 4.350 0.000 0.000 0.198 60 E C 2.365 179.018 176.600 0.089 0.000 1.007 60 E CA 1.155 57.611 56.400 0.092 0.000 0.809 60 E CB -0.347 29.441 29.700 0.147 0.000 0.749 60 E HN 0.629 nan 8.360 nan 0.000 0.450 61 A N 1.590 124.455 122.820 0.075 0.000 1.908 61 A HA -0.269 4.051 4.320 0.000 0.000 0.218 61 A C 2.052 179.677 177.584 0.069 0.000 1.181 61 A CA 1.754 53.838 52.037 0.079 0.000 0.627 61 A CB -0.454 18.587 19.000 0.068 0.000 0.818 61 A HN 0.090 nan 8.150 nan 0.000 0.445 62 K N -0.375 120.045 120.400 0.032 0.000 2.001 62 K HA -0.178 4.142 4.320 0.000 0.000 0.214 62 K C 2.251 178.839 176.600 -0.020 0.000 1.050 62 K CA 1.477 57.760 56.287 -0.007 0.000 0.934 62 K CB -0.401 32.098 32.500 -0.001 0.000 0.718 62 K HN 0.376 nan 8.250 nan 0.000 0.443 63 A N 1.519 124.346 122.820 0.012 0.000 1.865 63 A HA -0.190 4.130 4.320 0.000 0.000 0.217 63 A C 2.225 179.825 177.584 0.027 0.000 1.191 63 A CA 1.575 53.621 52.037 0.016 0.000 0.623 63 A CB -0.825 18.196 19.000 0.035 0.000 0.826 63 A HN 0.386 nan 8.150 nan 0.000 0.444 64 L N -0.793 120.481 121.223 0.085 0.000 1.997 64 L HA -0.299 4.041 4.340 0.000 0.000 0.216 64 L C 3.026 179.971 176.870 0.125 0.000 1.074 64 L CA 1.560 56.509 54.840 0.181 0.000 0.763 64 L CB -0.415 41.812 42.059 0.280 0.000 0.890 64 L HN 0.462 nan 8.230 nan 0.000 0.434 65 A N -1.016 121.708 122.820 -0.160 0.000 2.121 65 A HA -0.182 4.138 4.320 0.000 0.000 0.218 65 A C 1.939 179.269 177.584 -0.423 0.000 1.154 65 A CA 1.364 52.866 52.037 -0.893 0.000 0.679 65 A CB -0.401 17.980 19.000 -1.033 0.000 0.795 65 A HN 0.548 nan 8.150 nan 0.000 0.458 66 E N -0.365 119.722 120.200 -0.188 0.000 2.478 66 E HA -0.038 4.312 4.350 0.000 0.000 0.194 66 E C 0.986 177.545 176.600 -0.067 0.000 1.045 66 E CA 0.124 56.456 56.400 -0.113 0.000 0.868 66 E CB 0.045 29.705 29.700 -0.066 0.000 0.885 66 E HN 0.687 nan 8.360 nan 0.000 0.505 67 E N 0.606 120.780 120.200 -0.044 0.000 2.511 67 E HA 0.000 4.350 4.350 0.000 0.000 0.196 67 E C -0.234 176.359 176.600 -0.011 0.000 1.066 67 E CA 0.120 56.515 56.400 -0.009 0.000 0.871 67 E CB 0.575 30.290 29.700 0.025 0.000 0.863 67 E HN -0.031 nan 8.360 nan 0.000 0.520 68 V N 1.192 121.084 119.914 -0.035 0.000 2.823 68 V HA 0.228 4.348 4.120 0.000 0.000 0.312 68 V C -0.213 175.857 176.094 -0.040 0.000 1.072 68 V CA -1.011 61.278 62.300 -0.018 0.000 0.937 68 V CB 2.309 34.149 31.823 0.028 0.000 1.013 68 V HN -0.052 nan 8.190 nan 0.000 0.430 69 E N 2.226 122.410 120.200 -0.027 0.000 2.156 69 E HA 0.567 4.917 4.350 0.000 0.000 0.279 69 E C -0.988 175.588 176.600 -0.039 0.000 0.965 69 E CA -0.258 56.119 56.400 -0.037 0.000 0.789 69 E CB 2.294 31.977 29.700 -0.028 0.000 1.098 69 E HN 0.470 nan 8.360 nan 0.000 0.397 70 V N 1.748 121.624 119.914 -0.065 0.000 2.994 70 V HA 0.305 4.425 4.120 0.000 0.000 0.318 70 V C 0.160 176.179 176.094 -0.124 0.000 1.085 70 V CA -1.045 61.216 62.300 -0.065 0.000 0.998 70 V CB 1.775 33.566 31.823 -0.054 0.000 1.063 70 V HN 0.567 nan 8.190 nan 0.000 0.447 71 Q N 1.461 121.195 119.800 -0.111 0.000 2.430 71 Q HA 0.321 4.661 4.340 0.000 0.000 0.245 71 Q C -1.121 174.756 176.000 -0.204 0.000 1.021 71 Q CA -0.278 55.431 55.803 -0.156 0.000 0.867 71 Q CB 0.838 29.529 28.738 -0.080 0.000 1.210 71 Q HN 0.863 nan 8.270 nan 0.000 0.487 72 D N 2.078 122.234 120.400 -0.406 0.000 2.569 72 D HA 0.830 5.470 4.640 0.000 0.000 0.266 72 D C -0.090 175.999 176.300 -0.350 0.000 1.164 72 D CA 0.741 54.507 54.000 -0.389 0.000 1.071 72 D CB 1.476 41.970 40.800 -0.510 0.000 1.183 72 D HN 0.725 nan 8.370 nan 0.000 0.613 73 G N -0.243 108.538 108.800 -0.031 0.000 2.434 73 G HA2 0.052 4.012 3.960 0.000 0.000 0.671 73 G HA3 0.052 4.012 3.960 0.000 0.000 0.671 73 G C -2.471 172.519 174.900 0.150 0.000 1.280 73 G CA -0.466 44.808 45.100 0.290 0.000 0.975 73 G HN 0.581 nan 8.290 nan 0.000 0.510 74 P HA 0.365 nan 4.420 nan 0.000 0.274 74 P C -0.186 177.218 177.300 0.173 0.000 1.246 74 P CA 0.370 63.574 63.100 0.174 0.000 0.795 74 P CB 0.781 32.536 31.700 0.092 0.000 1.006 75 D N 0.901 121.353 120.400 0.086 0.000 2.149 75 D HA -0.012 4.628 4.640 0.000 0.000 0.291 75 D C 1.042 177.310 176.300 -0.054 0.000 1.134 75 D CA 0.368 54.315 54.000 -0.089 0.000 1.056 75 D CB -0.514 40.103 40.800 -0.304 0.000 1.151 75 D HN 0.349 nan 8.370 nan 0.000 0.479 76 E N -1.261 118.884 120.200 -0.091 0.000 2.250 76 E HA 0.090 4.440 4.350 0.000 0.000 0.192 76 E C 1.364 177.942 176.600 -0.036 0.000 0.986 76 E CA 0.320 56.687 56.400 -0.056 0.000 0.849 76 E CB 0.076 29.736 29.700 -0.067 0.000 0.797 76 E HN 0.280 nan 8.360 nan 0.000 0.482 77 N N -0.492 118.184 118.700 -0.040 0.000 2.325 77 N HA 0.066 4.806 4.740 0.000 0.000 0.182 77 N C 0.745 176.252 175.510 -0.004 0.000 1.088 77 N CA 0.932 53.969 53.050 -0.021 0.000 0.879 77 N CB 1.452 39.924 38.487 -0.025 0.000 0.983 77 N HN 0.212 nan 8.380 nan 0.000 0.471 78 G N 0.901 109.703 108.800 0.003 0.000 2.141 78 G HA2 -0.184 3.776 3.960 0.000 0.000 0.195 78 G HA3 -0.184 3.776 3.960 0.000 0.000 0.195 78 G C -0.482 174.444 174.900 0.042 0.000 1.012 78 G CA -0.355 44.761 45.100 0.025 0.000 0.696 78 G HN 0.147 nan 8.290 nan 0.000 0.508 79 E N -0.135 120.094 120.200 0.049 0.000 2.191 79 E HA 0.558 4.908 4.350 0.000 0.000 0.274 79 E C 0.622 177.322 176.600 0.167 0.000 0.948 79 E CA -0.716 55.730 56.400 0.077 0.000 0.802 79 E CB 1.631 31.363 29.700 0.053 0.000 1.137 79 E HN 0.334 nan 8.360 nan 0.000 0.397 80 L N 3.699 125.016 121.223 0.157 0.000 2.367 80 L HA 0.325 4.665 4.340 0.000 0.000 0.275 80 L C 0.070 177.098 176.870 0.264 0.000 1.129 80 L CA -0.339 54.615 54.840 0.190 0.000 0.839 80 L CB -0.088 42.017 42.059 0.077 0.000 1.133 80 L HN 0.416 nan 8.230 nan 0.000 0.453 81 F N 0.997 120.951 119.950 0.006 0.000 2.576 81 F HA 0.687 5.214 4.527 0.000 0.000 0.313 81 F C -0.498 175.305 175.800 0.005 0.000 1.078 81 F CA -1.496 56.507 58.000 0.004 0.000 0.921 81 F CB 1.178 40.179 39.000 0.003 0.000 1.232 81 F HN 0.116 nan 8.300 nan 0.000 0.459 82 M N 3.195 122.789 119.600 -0.009 0.000 2.255 82 M HA 0.485 4.965 4.480 0.000 0.000 0.336 82 M C -0.278 175.965 176.300 -0.096 0.000 1.135 82 M CA -0.089 55.147 55.300 -0.107 0.000 1.145 82 M CB 1.406 33.994 32.600 -0.021 0.000 1.473 82 M HN 1.006 nan 8.290 nan 0.000 0.462 83 R N 1.732 122.148 120.500 -0.140 0.000 2.692 83 R HA 0.702 5.042 4.340 0.000 0.000 0.269 83 R C -3.134 173.127 176.300 -0.064 0.000 1.030 83 R CA -1.499 54.561 56.100 -0.067 0.000 0.882 83 R CB 1.200 31.436 30.300 -0.108 0.000 1.250 83 R HN 0.327 nan 8.270 nan 0.000 0.465 84 P HA 0.073 nan 4.420 nan 0.000 0.269 84 P C -0.189 177.063 177.300 -0.079 0.000 1.215 84 P CA 0.078 63.149 63.100 -0.050 0.000 0.780 84 P CB 0.727 32.409 31.700 -0.031 0.000 0.898 85 G N 2.048 110.777 108.800 -0.117 0.000 2.444 85 G HA2 0.347 4.307 3.960 0.000 0.000 0.268 85 G HA3 0.347 4.307 3.960 0.000 0.000 0.268 85 G C -0.426 174.361 174.900 -0.190 0.000 1.203 85 G CA -0.551 44.443 45.100 -0.176 0.000 0.835 85 G HN 0.401 nan 8.290 nan 0.000 0.543 86 K N 0.970 121.270 120.400 -0.166 0.000 2.238 86 K HA 0.320 4.640 4.320 0.000 0.000 0.239 86 K C 1.556 178.066 176.600 -0.150 0.000 0.987 86 K CA -0.857 55.356 56.287 -0.123 0.000 0.857 86 K CB 2.466 34.932 32.500 -0.056 0.000 1.154 86 K HN 0.467 nan 8.250 nan 0.000 0.439 87 I N -1.258 119.260 120.570 -0.087 0.000 2.502 87 I HA -0.263 3.907 4.170 0.000 0.000 0.258 87 I C 1.564 177.689 176.117 0.014 0.000 1.172 87 I CA 1.419 62.704 61.300 -0.025 0.000 1.430 87 I CB -0.628 37.380 38.000 0.014 0.000 1.086 87 I HN 0.442 nan 8.210 nan 0.000 0.440 88 S N -0.454 115.243 115.700 -0.004 0.000 2.607 88 S HA 0.070 4.540 4.470 0.000 0.000 0.224 88 S C 0.434 175.061 174.600 0.046 0.000 0.969 88 S CA -0.283 57.924 58.200 0.012 0.000 0.927 88 S CB -0.669 62.550 63.200 0.030 0.000 0.772 88 S HN 0.423 nan 8.310 nan 0.000 0.533 89 D N 0.837 121.275 120.400 0.064 0.000 2.312 89 D HA 0.337 4.977 4.640 0.000 0.000 0.248 89 D C -0.550 175.907 176.300 0.262 0.000 1.086 89 D CA -0.213 53.895 54.000 0.181 0.000 0.948 89 D CB 0.516 41.383 40.800 0.112 0.000 1.162 89 D HN 0.173 nan 8.370 nan 0.000 0.446 90 Y N -0.147 120.279 120.300 0.211 0.000 2.374 90 Y HA 0.215 4.765 4.550 0.000 0.000 0.322 90 Y C 0.733 176.884 175.900 0.418 0.000 1.275 90 Y CA -0.812 57.391 58.100 0.172 0.000 1.307 90 Y CB 0.415 38.888 38.460 0.022 0.000 1.282 90 Y HN 0.153 nan 8.280 nan 0.000 0.509 91 F N 1.977 122.122 119.950 0.324 0.000 2.572 91 F HA 0.173 4.700 4.527 0.000 0.000 0.370 91 F C -1.837 174.134 175.800 0.286 0.000 1.103 91 F CA -3.151 55.026 58.000 0.294 0.000 1.286 91 F CB -0.799 38.337 39.000 0.227 0.000 1.105 91 F HN 0.176 nan 8.300 nan 0.000 0.583 92 P HA 0.081 nan 4.420 nan 0.000 0.271 92 P C -0.546 176.886 177.300 0.220 0.000 1.216 92 P CA -0.210 63.052 63.100 0.269 0.000 0.771 92 P CB 0.487 32.307 31.700 0.200 0.000 0.864 93 K N 4.685 125.185 120.400 0.168 0.000 2.326 93 K HA 0.126 4.446 4.320 0.000 0.000 0.275 93 K C -1.655 175.003 176.600 0.098 0.000 1.018 93 K CA -1.082 55.302 56.287 0.162 0.000 0.962 93 K CB 0.088 32.671 32.500 0.138 0.000 0.953 93 K HN 0.328 nan 8.250 nan 0.000 0.475 94 P HA 0.032 nan 4.420 nan 0.000 0.245 94 P C -1.020 175.978 177.300 -0.504 0.000 1.203 94 P CA 0.666 63.647 63.100 -0.197 0.000 0.792 94 P CB 0.353 31.944 31.700 -0.181 0.000 0.997 95 Y N -2.360 117.958 120.300 0.030 0.000 2.609 95 Y HA 0.394 4.944 4.550 0.000 0.000 0.342 95 Y C -1.871 174.044 175.900 0.024 0.000 1.058 95 Y CA -2.462 55.651 58.100 0.021 0.000 1.055 95 Y CB 0.258 38.729 38.460 0.018 0.000 1.292 95 Y HN -0.307 nan 8.280 nan 0.000 0.476 96 P HA 0.104 nan 4.420 nan 0.000 0.245 96 P C -1.247 176.106 177.300 0.088 0.000 1.206 96 P CA 0.632 63.791 63.100 0.099 0.000 0.781 96 P CB 0.304 32.045 31.700 0.068 0.000 0.994 97 N N -4.721 114.045 118.700 0.110 0.000 4.107 97 N HA 0.048 4.788 4.740 0.000 0.000 0.213 97 N C -2.738 172.795 175.510 0.038 0.000 1.216 97 N CA -1.370 51.718 53.050 0.063 0.000 0.925 97 N CB -0.275 38.238 38.487 0.043 0.000 1.541 97 N HN -0.347 nan 8.380 nan 0.000 0.524 98 P HA -0.214 nan 4.420 nan 0.000 0.216 98 P C 0.550 177.823 177.300 -0.046 0.000 1.150 98 P CA 1.591 64.668 63.100 -0.038 0.000 0.843 98 P CB 0.320 32.011 31.700 -0.016 0.000 0.787 99 E N 0.401 120.595 120.200 -0.011 0.000 2.070 99 E HA -0.177 4.173 4.350 0.000 0.000 0.197 99 E C 2.331 178.928 176.600 -0.005 0.000 1.004 99 E CA 1.942 58.339 56.400 -0.005 0.000 0.805 99 E CB -1.285 28.422 29.700 0.011 0.000 0.744 99 E HN 0.276 nan 8.360 nan 0.000 0.451 100 A N 0.908 123.741 122.820 0.023 0.000 1.845 100 A HA -0.086 4.234 4.320 0.000 0.000 0.215 100 A C 2.404 180.003 177.584 0.024 0.000 1.195 100 A CA 2.217 54.298 52.037 0.074 0.000 0.616 100 A CB -1.198 17.902 19.000 0.167 0.000 0.832 100 A HN 0.296 nan 8.150 nan 0.000 0.443 101 A N -0.221 122.477 122.820 -0.203 0.000 1.881 101 A HA -0.299 4.021 4.320 0.000 0.000 0.219 101 A C 2.228 179.586 177.584 -0.376 0.000 1.215 101 A CA 2.177 53.686 52.037 -0.880 0.000 0.648 101 A CB -0.743 17.555 19.000 -1.170 0.000 0.832 101 A HN 0.562 nan 8.150 nan 0.000 0.455 102 R N -0.988 119.381 120.500 -0.218 0.000 2.133 102 R HA -0.244 4.096 4.340 0.000 0.000 0.245 102 R C 2.473 178.740 176.300 -0.055 0.000 1.137 102 R CA 1.700 57.735 56.100 -0.108 0.000 0.947 102 R CB -0.658 29.607 30.300 -0.058 0.000 0.865 102 R HN 0.574 nan 8.270 nan 0.000 0.437 103 A N 0.535 123.340 122.820 -0.025 0.000 2.032 103 A HA -0.131 4.189 4.320 0.000 0.000 0.221 103 A C 1.977 179.580 177.584 0.032 0.000 1.165 103 A CA 1.850 53.894 52.037 0.011 0.000 0.645 103 A CB -0.392 18.625 19.000 0.027 0.000 0.807 103 A HN 0.464 nan 8.150 nan 0.000 0.453 104 A N -1.551 121.301 122.820 0.054 0.000 2.415 104 A HA 0.295 4.615 4.320 0.000 0.000 0.248 104 A C 0.757 178.387 177.584 0.075 0.000 1.299 104 A CA -0.033 52.068 52.037 0.106 0.000 0.899 104 A CB -0.083 19.070 19.000 0.256 0.000 0.997 104 A HN 0.425 nan 8.150 nan 0.000 0.506 105 N N 0.914 119.624 118.700 0.017 0.000 2.381 105 N HA 0.032 4.772 4.740 0.000 0.000 0.257 105 N C -0.912 174.603 175.510 0.009 0.000 1.409 105 N CA -0.193 52.862 53.050 0.009 0.000 0.836 105 N CB 0.418 38.886 38.487 -0.032 0.000 1.384 105 N HN 0.297 nan 8.380 nan 0.000 0.490 106 N N 0.647 119.354 118.700 0.012 0.000 2.780 106 N HA -0.169 4.571 4.740 0.000 0.000 0.247 106 N C 0.932 176.446 175.510 0.007 0.000 1.076 106 N CA 1.131 54.188 53.050 0.012 0.000 0.688 106 N CB -1.458 37.040 38.487 0.018 0.000 0.957 106 N HN 0.595 nan 8.380 nan 0.000 0.551 107 G N -1.838 106.961 108.800 -0.001 0.000 2.212 107 G HA2 -0.209 3.751 3.960 0.000 0.000 0.266 107 G HA3 -0.209 3.751 3.960 0.000 0.000 0.266 107 G C 0.273 175.171 174.900 -0.003 0.000 0.978 107 G CA 1.036 46.135 45.100 -0.002 0.000 0.632 107 G HN 1.267 nan 8.290 nan 0.000 0.537 108 A N -0.293 122.524 122.820 -0.006 0.000 2.310 108 A HA 0.773 5.093 4.320 0.000 0.000 0.299 108 A C -0.105 177.462 177.584 -0.028 0.000 1.147 108 A CA -0.193 51.845 52.037 0.002 0.000 0.818 108 A CB 1.206 20.215 19.000 0.015 0.000 1.096 108 A HN 1.382 nan 8.150 nan 0.000 0.495 109 L N 4.831 126.051 121.223 -0.006 0.000 2.283 109 L HA 0.454 4.794 4.340 0.000 0.000 0.281 109 L C -2.168 174.716 176.870 0.022 0.000 1.033 109 L CA -2.055 52.767 54.840 -0.031 0.000 0.848 109 L CB 1.148 43.201 42.059 -0.009 0.000 1.226 109 L HN 0.445 nan 8.230 nan 0.000 0.429 110 P HA 0.194 nan 4.420 nan 0.000 0.268 110 P C -2.592 174.857 177.300 0.248 0.000 1.485 110 P CA -1.185 61.962 63.100 0.078 0.000 1.102 110 P CB -0.177 31.336 31.700 -0.312 0.000 1.501 111 P HA -0.097 nan 4.420 nan 0.000 0.264 111 P C 0.187 177.659 177.300 0.286 0.000 1.183 111 P CA 0.360 63.600 63.100 0.235 0.000 0.763 111 P CB 0.874 32.677 31.700 0.172 0.000 0.807 112 D N 2.879 123.411 120.400 0.220 0.000 2.525 112 D HA -0.053 4.587 4.640 0.000 0.000 0.235 112 D C -0.104 176.293 176.300 0.163 0.000 1.137 112 D CA 0.196 54.329 54.000 0.221 0.000 0.868 112 D CB 0.469 41.382 40.800 0.188 0.000 1.180 112 D HN 0.331 nan 8.370 nan 0.000 0.465 113 L N 3.870 125.171 121.223 0.131 0.000 2.923 113 L HA 0.097 4.437 4.340 0.000 0.000 0.231 113 L C 1.296 178.154 176.870 -0.019 0.000 1.300 113 L CA -0.438 54.418 54.840 0.026 0.000 1.184 113 L CB 0.327 42.371 42.059 -0.025 0.000 1.511 113 L HN 0.274 nan 8.230 nan 0.000 0.448 114 S N -0.903 114.812 115.700 0.025 0.000 2.444 114 S HA 0.064 4.534 4.470 0.000 0.000 0.223 114 S C 1.118 175.531 174.600 -0.312 0.000 1.054 114 S CA 0.568 58.702 58.200 -0.110 0.000 0.947 114 S CB 0.072 63.352 63.200 0.134 0.000 0.850 114 S HN 0.449 nan 8.310 nan 0.000 0.527 115 Y N 0.897 121.155 120.300 -0.070 0.000 2.485 115 Y HA 0.371 4.921 4.550 -0.000 0.000 0.260 115 Y C 1.606 177.440 175.900 -0.110 0.000 1.173 115 Y CA -0.740 57.285 58.100 -0.126 0.000 1.252 115 Y CB -0.144 38.229 38.460 -0.146 0.000 1.123 115 Y HN 0.167 nan 8.280 nan 0.000 0.524 116 I N 0.210 120.788 120.570 0.012 0.000 2.145 116 I HA -0.315 3.855 4.170 0.000 0.000 0.244 116 I C 2.064 178.152 176.117 -0.048 0.000 1.075 116 I CA 1.669 62.963 61.300 -0.010 0.000 1.332 116 I CB -0.549 37.443 38.000 -0.014 0.000 1.033 116 I HN 0.072 nan 8.210 nan 0.000 0.410 117 V N 0.371 120.238 119.914 -0.079 0.000 2.453 117 V HA -0.272 3.848 4.120 0.000 0.000 0.252 117 V C 1.936 177.966 176.094 -0.107 0.000 1.068 117 V CA 2.236 64.476 62.300 -0.100 0.000 1.070 117 V CB -1.382 30.346 31.823 -0.159 0.000 0.664 117 V HN 0.491 nan 8.190 nan 0.000 0.461 118 N N -0.092 118.554 118.700 -0.090 0.000 2.236 118 N HA 0.289 5.029 4.740 0.000 0.000 0.196 118 N C 1.379 176.821 175.510 -0.114 0.000 1.114 118 N CA 0.917 53.913 53.050 -0.090 0.000 0.859 118 N CB 0.840 39.301 38.487 -0.043 0.000 0.982 118 N HN 0.561 nan 8.380 nan 0.000 0.493 119 A N -0.015 122.741 122.820 -0.106 0.000 2.348 119 A HA 0.248 4.568 4.320 0.000 0.000 0.224 119 A C 0.453 177.915 177.584 -0.203 0.000 1.227 119 A CA 0.173 52.129 52.037 -0.135 0.000 0.885 119 A CB 0.453 19.408 19.000 -0.074 0.000 0.933 119 A HN -0.110 nan 8.150 nan 0.000 0.506 120 R N 0.230 120.582 120.500 -0.247 0.000 2.561 120 R HA 0.305 4.645 4.340 0.000 0.000 0.297 120 R C -1.457 174.638 176.300 -0.341 0.000 0.969 120 R CA -0.658 55.226 56.100 -0.360 0.000 0.879 120 R CB 0.492 30.471 30.300 -0.535 0.000 1.178 120 R HN 0.438 nan 8.270 nan 0.000 0.445 121 H N 0.483 119.375 119.070 -0.297 0.000 3.184 121 H HA 0.147 4.703 4.556 0.000 0.000 0.274 121 H C 1.372 176.587 175.328 -0.189 0.000 0.962 121 H CA 2.233 58.154 56.048 -0.211 0.000 1.441 121 H CB 0.325 29.969 29.762 -0.197 0.000 1.518 121 H HN 0.980 nan 8.280 nan 0.000 0.539 122 G N 1.740 110.543 108.800 0.005 0.000 2.545 122 G HA2 -0.071 3.889 3.960 0.000 0.000 0.195 122 G HA3 -0.071 3.889 3.960 0.000 0.000 0.195 122 G C 0.813 175.756 174.900 0.073 0.000 1.009 122 G CA -0.039 45.108 45.100 0.079 0.000 0.703 122 G HN 1.204 nan 8.290 nan 0.000 0.479 123 G N 1.326 110.122 108.800 -0.008 0.000 2.578 123 G HA2 -0.146 3.814 3.960 0.000 0.000 0.275 123 G HA3 -0.146 3.814 3.960 0.000 0.000 0.275 123 G C 1.097 176.003 174.900 0.009 0.000 1.271 123 G CA 1.310 46.388 45.100 -0.036 0.000 0.941 123 G HN 1.641 nan 8.290 nan 0.000 0.564 124 E N 0.031 120.139 120.200 -0.153 0.000 2.284 124 E HA -0.209 4.141 4.350 0.000 0.000 0.200 124 E C 1.514 178.165 176.600 0.085 0.000 1.008 124 E CA 1.934 58.178 56.400 -0.261 0.000 0.829 124 E CB -0.265 28.875 29.700 -0.933 0.000 0.744 124 E HN 0.524 nan 8.360 nan 0.000 0.491 125 D N 0.237 120.781 120.400 0.241 0.000 2.117 125 D HA -0.123 4.517 4.640 0.000 0.000 0.198 125 D C 1.671 178.170 176.300 0.332 0.000 0.982 125 D CA 0.981 55.275 54.000 0.491 0.000 0.828 125 D CB -0.385 40.683 40.800 0.446 0.000 0.967 125 D HN 0.374 nan 8.370 nan 0.000 0.464 126 Y N 1.245 121.609 120.300 0.107 0.000 2.114 126 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 126 Y C 2.239 178.160 175.900 0.036 0.000 1.119 126 Y CA 1.244 59.356 58.100 0.020 0.000 1.108 126 Y CB -0.489 37.974 38.460 0.005 0.000 0.995 126 Y HN -0.234 nan 8.280 nan 0.000 0.491 127 V N 0.785 120.904 119.914 0.342 0.000 2.428 127 V HA -0.359 3.761 4.120 0.000 0.000 0.255 127 V C 2.158 178.299 176.094 0.078 0.000 1.080 127 V CA 2.256 64.674 62.300 0.197 0.000 1.083 127 V CB -1.132 30.814 31.823 0.205 0.000 0.665 127 V HN 0.551 nan 8.190 nan 0.000 0.461 128 F N 1.177 121.120 119.950 -0.011 0.000 2.039 128 F HA -0.153 4.374 4.527 0.000 0.000 0.294 128 F C 2.680 178.388 175.800 -0.153 0.000 1.130 128 F CA 2.002 59.958 58.000 -0.073 0.000 1.189 128 F CB -0.533 38.340 39.000 -0.213 0.000 0.983 128 F HN 0.053 nan 8.300 nan 0.000 0.471 129 S N 0.769 116.426 115.700 -0.072 0.000 2.387 129 S HA -0.228 4.242 4.470 0.000 0.000 0.230 129 S C 1.875 176.391 174.600 -0.140 0.000 1.035 129 S CA 1.485 59.569 58.200 -0.193 0.000 1.014 129 S CB -0.774 61.956 63.200 -0.782 0.000 0.836 129 S HN 0.370 nan 8.310 nan 0.000 0.466 130 L N 1.870 122.890 121.223 -0.338 0.000 1.994 130 L HA -0.015 4.325 4.340 0.000 0.000 0.208 130 L C 1.989 178.691 176.870 -0.280 0.000 1.071 130 L CA 1.609 56.257 54.840 -0.321 0.000 0.745 130 L CB -0.769 41.053 42.059 -0.395 0.000 0.892 130 L HN 0.292 nan 8.230 nan 0.000 0.431 131 L N -1.017 120.088 121.223 -0.196 0.000 2.012 131 L HA -0.248 4.092 4.340 0.000 0.000 0.210 131 L C 2.494 179.324 176.870 -0.067 0.000 1.073 131 L CA 2.088 56.869 54.840 -0.098 0.000 0.748 131 L CB -1.418 40.558 42.059 -0.137 0.000 0.891 131 L HN 0.524 nan 8.230 nan 0.000 0.431 132 T N -3.306 111.118 114.554 -0.217 0.000 2.770 132 T HA -0.043 4.307 4.350 0.000 0.000 0.258 132 T C 1.938 176.662 174.700 0.041 0.000 1.039 132 T CA 0.718 62.743 62.100 -0.125 0.000 1.143 132 T CB -1.095 67.603 68.868 -0.283 0.000 0.866 132 T HN 0.336 nan 8.240 nan 0.000 0.428 133 G N 0.368 109.217 108.800 0.083 0.000 2.601 133 G HA2 -0.087 3.873 3.960 0.000 0.000 0.214 133 G HA3 -0.087 3.873 3.960 0.000 0.000 0.214 133 G C 0.181 175.099 174.900 0.031 0.000 1.132 133 G CA -0.128 45.026 45.100 0.090 0.000 0.761 133 G HN 0.655 nan 8.290 nan 0.000 0.550 134 Y N 0.046 120.361 120.300 0.025 0.000 2.810 134 Y HA 0.210 4.760 4.550 0.000 0.000 0.332 134 Y C 1.401 177.340 175.900 0.065 0.000 1.243 134 Y CA 0.260 58.379 58.100 0.031 0.000 1.537 134 Y CB 0.157 38.629 38.460 0.020 0.000 1.265 134 Y HN 0.404 nan 8.280 nan 0.000 0.572 135 C N 0.470 119.964 119.300 0.323 0.000 3.266 135 C HA 0.412 4.872 4.460 0.000 0.000 0.369 135 C C -1.317 173.859 174.990 0.310 0.000 1.580 135 C CA -1.318 57.853 59.018 0.255 0.000 1.165 135 C CB 1.193 29.040 27.740 0.177 0.000 1.835 135 C HN 0.641 nan 8.230 nan 0.000 0.433 136 D N 3.120 123.606 120.400 0.145 0.000 2.304 136 D HA 0.416 5.056 4.640 0.000 0.000 0.250 136 D C -2.200 173.927 176.300 -0.289 0.000 1.107 136 D CA -0.247 53.756 54.000 0.004 0.000 0.885 136 D CB 1.203 41.988 40.800 -0.025 0.000 1.192 136 D HN 0.540 nan 8.370 nan 0.000 0.436 137 P HA 0.106 nan 4.420 nan 0.000 0.268 137 P C -2.292 174.692 177.300 -0.526 0.000 1.204 137 P CA -0.863 61.563 63.100 -1.124 0.000 0.768 137 P CB 0.254 31.561 31.700 -0.655 0.000 0.842 138 P HA 0.105 nan 4.420 nan 0.000 0.286 138 P C -0.347 176.869 177.300 -0.140 0.000 1.293 138 P CA -0.402 62.581 63.100 -0.195 0.000 0.770 138 P CB 0.321 31.951 31.700 -0.116 0.000 1.206 139 A N -0.611 122.160 122.820 -0.081 0.000 2.548 139 A HA 0.382 4.702 4.320 0.000 0.000 0.247 139 A C 1.371 178.928 177.584 -0.046 0.000 1.067 139 A CA 0.797 52.800 52.037 -0.056 0.000 0.757 139 A CB -1.731 17.248 19.000 -0.036 0.000 0.996 139 A HN 0.933 nan 8.150 nan 0.000 0.504 140 G N 0.939 109.715 108.800 -0.041 0.000 2.157 140 G HA2 -0.094 3.866 3.960 0.000 0.000 0.239 140 G HA3 -0.094 3.866 3.960 0.000 0.000 0.239 140 G C 0.045 174.932 174.900 -0.020 0.000 0.982 140 G CA 0.088 45.173 45.100 -0.024 0.000 0.650 140 G HN 1.826 nan 8.290 nan 0.000 0.527 141 V N 0.514 120.402 119.914 -0.043 0.000 2.384 141 V HA 0.722 4.842 4.120 0.000 0.000 0.287 141 V C 0.505 176.582 176.094 -0.029 0.000 1.020 141 V CA -0.707 61.577 62.300 -0.026 0.000 0.850 141 V CB 1.602 33.396 31.823 -0.048 0.000 0.987 141 V HN 1.050 nan 8.190 nan 0.000 0.436 142 V N 2.850 122.767 119.914 0.006 0.000 2.347 142 V HA 0.661 4.781 4.120 0.000 0.000 0.280 142 V C -0.110 176.005 176.094 0.034 0.000 1.021 142 V CA -0.670 61.634 62.300 0.007 0.000 0.847 142 V CB 1.193 33.019 31.823 0.005 0.000 0.990 142 V HN 0.544 nan 8.190 nan 0.000 0.444 143 V N 5.211 125.147 119.914 0.037 0.000 2.406 143 V HA 0.392 4.512 4.120 0.000 0.000 0.272 143 V C 0.901 177.003 176.094 0.014 0.000 1.043 143 V CA -0.548 61.787 62.300 0.059 0.000 0.915 143 V CB 0.935 32.818 31.823 0.101 0.000 0.988 143 V HN 1.056 nan 8.190 nan 0.000 0.466 144 R N 3.967 124.476 120.500 0.015 0.000 2.538 144 R HA -0.065 4.275 4.340 0.000 0.000 0.273 144 R C 0.669 176.948 176.300 -0.036 0.000 0.967 144 R CA 0.037 56.135 56.100 -0.004 0.000 1.101 144 R CB 0.393 30.697 30.300 0.006 0.000 0.908 144 R HN 0.923 nan 8.270 nan 0.000 0.411 145 E N 3.256 123.434 120.200 -0.037 0.000 2.585 145 E HA -0.071 4.279 4.350 0.000 0.000 0.252 145 E C 0.402 176.959 176.600 -0.072 0.000 0.981 145 E CA 1.038 57.404 56.400 -0.057 0.000 0.943 145 E CB 0.137 29.816 29.700 -0.035 0.000 0.923 145 E HN 0.870 nan 8.360 nan 0.000 0.486 146 G N 3.644 112.366 108.800 -0.130 0.000 2.218 146 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 146 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 146 G C -0.003 174.782 174.900 -0.193 0.000 0.994 146 G CA 0.038 45.063 45.100 -0.125 0.000 0.637 146 G HN 0.494 nan 8.290 nan 0.000 0.505 147 L N 1.088 122.179 121.223 -0.220 0.000 2.331 147 L HA 0.775 5.115 4.340 0.000 0.000 0.275 147 L C 0.318 176.993 176.870 -0.325 0.000 1.022 147 L CA -1.254 53.484 54.840 -0.171 0.000 0.812 147 L CB 1.546 43.576 42.059 -0.049 0.000 1.257 147 L HN 0.242 nan 8.230 nan 0.000 0.435 148 H N 0.089 119.186 119.070 0.045 0.000 2.616 148 H HA 0.340 4.896 4.556 0.000 0.000 0.353 148 H C -1.126 174.304 175.328 0.170 0.000 1.170 148 H CA -0.503 55.606 56.048 0.102 0.000 1.212 148 H CB 1.143 30.947 29.762 0.070 0.000 1.653 148 H HN 0.349 nan 8.280 nan 0.000 0.537 149 Y N 1.369 121.795 120.300 0.210 0.000 2.301 149 Y HA 0.277 4.827 4.550 0.000 0.000 0.328 149 Y C -0.194 175.840 175.900 0.222 0.000 1.242 149 Y CA -0.160 58.037 58.100 0.162 0.000 1.323 149 Y CB 0.729 39.253 38.460 0.106 0.000 1.266 149 Y HN 0.652 nan 8.280 nan 0.000 0.527 150 N N 6.179 124.479 118.700 -0.667 0.000 2.839 150 N HA 0.123 4.863 4.740 0.000 0.000 0.258 150 N C -2.687 172.430 175.510 -0.655 0.000 1.150 150 N CA -1.129 51.643 53.050 -0.463 0.000 0.957 150 N CB 2.267 40.544 38.487 -0.350 0.000 1.560 150 N HN 0.346 nan 8.380 nan 0.000 0.588 151 P HA -0.075 nan 4.420 nan 0.000 0.221 151 P C 0.932 178.128 177.300 -0.174 0.000 1.150 151 P CA 0.967 63.858 63.100 -0.348 0.000 0.800 151 P CB 0.273 31.836 31.700 -0.228 0.000 0.787 152 Y N -0.660 119.585 120.300 -0.091 0.000 2.314 152 Y HA 0.086 4.636 4.550 0.000 0.000 0.293 152 Y C 1.454 177.360 175.900 0.010 0.000 1.129 152 Y CA -0.344 57.722 58.100 -0.056 0.000 1.201 152 Y CB -1.225 37.136 38.460 -0.164 0.000 0.999 152 Y HN -0.128 nan 8.280 nan 0.000 0.541 153 F N 4.443 124.401 119.950 0.014 0.000 2.456 153 F HA 0.298 4.825 4.527 0.000 0.000 0.358 153 F C -2.049 173.795 175.800 0.073 0.000 1.095 153 F CA -3.164 54.875 58.000 0.065 0.000 1.216 153 F CB 0.539 39.528 39.000 -0.018 0.000 1.125 153 F HN -0.173 nan 8.300 nan 0.000 0.549 154 P HA 0.100 nan 4.420 nan 0.000 0.261 154 P C 0.444 177.754 177.300 0.017 0.000 1.203 154 P CA 1.306 64.276 63.100 -0.216 0.000 0.767 154 P CB 0.570 32.065 31.700 -0.342 0.000 0.785 155 G N 3.801 112.677 108.800 0.126 0.000 2.232 155 G HA2 -0.287 3.673 3.960 0.000 0.000 0.226 155 G HA3 -0.287 3.673 3.960 0.000 0.000 0.226 155 G C 0.595 175.621 174.900 0.209 0.000 0.996 155 G CA 0.313 45.526 45.100 0.188 0.000 0.626 155 G HN 0.418 nan 8.290 nan 0.000 0.509 156 Q N -1.990 117.951 119.800 0.234 0.000 2.284 156 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 156 Q C 0.803 176.785 176.000 -0.030 0.000 0.682 156 Q CA 2.315 58.115 55.803 -0.005 0.000 1.401 156 Q CB -2.108 26.537 28.738 -0.155 0.000 1.643 156 Q HN 2.231 nan 8.270 nan 0.000 0.717 157 A N 0.486 123.375 122.820 0.115 0.000 2.394 157 A HA 0.675 4.995 4.320 0.000 0.000 0.333 157 A C -0.471 176.996 177.584 -0.195 0.000 1.397 157 A CA -0.467 51.587 52.037 0.027 0.000 0.884 157 A CB 0.446 19.498 19.000 0.086 0.000 1.147 157 A HN 0.352 nan 8.150 nan 0.000 0.505 158 I N 2.443 122.788 120.570 -0.374 0.000 2.359 158 I HA 0.505 4.675 4.170 0.000 0.000 0.294 158 I C 1.145 177.145 176.117 -0.194 0.000 0.987 158 I CA -0.377 60.483 61.300 -0.733 0.000 1.225 158 I CB 1.842 39.365 38.000 -0.795 0.000 1.366 158 I HN 0.562 nan 8.210 nan 0.000 0.466 159 G N 6.842 115.539 108.800 -0.172 0.000 2.848 159 G HA2 -0.010 3.950 3.960 0.000 0.000 0.208 159 G HA3 -0.010 3.950 3.960 0.000 0.000 0.208 159 G C 0.516 175.461 174.900 0.075 0.000 1.152 159 G CA -0.215 44.890 45.100 0.009 0.000 0.789 159 G HN 0.571 nan 8.290 nan 0.000 0.531 160 M N 1.960 121.599 119.600 0.065 0.000 2.080 160 M HA 0.676 5.156 4.480 0.000 0.000 0.350 160 M C 0.221 176.499 176.300 -0.037 0.000 1.173 160 M CA -0.683 54.665 55.300 0.081 0.000 1.052 160 M CB 1.192 33.887 32.600 0.159 0.000 1.577 160 M HN 0.027 nan 8.290 nan 0.000 0.455 161 A N 6.829 129.516 122.820 -0.222 0.000 2.477 161 A HA 0.423 4.743 4.320 0.000 0.000 0.246 161 A C -2.440 174.846 177.584 -0.498 0.000 1.078 161 A CA -1.175 50.476 52.037 -0.643 0.000 0.770 161 A CB -0.762 18.020 19.000 -0.362 0.000 1.011 161 A HN 0.642 nan 8.150 nan 0.000 0.494 162 P HA -0.005 nan 4.420 nan 0.000 0.253 162 P C -1.631 175.535 177.300 -0.224 0.000 1.170 162 P CA -0.413 62.237 63.100 -0.751 0.000 0.806 162 P CB 0.211 31.404 31.700 -0.846 0.000 0.775 163 P HA -0.033 nan 4.420 nan 0.000 0.225 163 P C 0.291 177.513 177.300 -0.130 0.000 1.156 163 P CA 1.106 64.177 63.100 -0.049 0.000 0.787 163 P CB 0.306 32.023 31.700 0.028 0.000 0.802 164 I N -2.176 118.337 120.570 -0.095 0.000 2.689 164 I HA 0.626 4.796 4.170 0.000 0.000 0.299 164 I C -1.287 174.789 176.117 -0.069 0.000 1.059 164 I CA -1.784 59.394 61.300 -0.204 0.000 1.055 164 I CB 2.177 40.096 38.000 -0.135 0.000 1.243 164 I HN -0.189 nan 8.210 nan 0.000 0.425 165 Y N 1.705 121.976 120.300 -0.048 0.000 2.442 165 Y HA 0.469 5.019 4.550 0.000 0.000 0.330 165 Y C -0.694 175.175 175.900 -0.051 0.000 1.100 165 Y CA -1.462 56.610 58.100 -0.047 0.000 1.034 165 Y CB 0.402 38.830 38.460 -0.052 0.000 1.285 165 Y HN 0.601 nan 8.280 nan 0.000 0.440 166 N N 3.574 122.359 118.700 0.142 0.000 1.863 166 N HA -0.199 4.541 4.740 0.000 0.000 0.317 166 N C 0.177 175.733 175.510 0.077 0.000 1.256 166 N CA 1.781 54.870 53.050 0.066 0.000 0.793 166 N CB 0.119 38.639 38.487 0.055 0.000 1.017 166 N HN 1.083 nan 8.380 nan 0.000 0.498 167 E N -0.979 119.207 120.200 -0.024 0.000 3.547 167 E HA -0.279 4.071 4.350 0.000 0.000 0.300 167 E C 0.857 177.434 176.600 -0.039 0.000 0.857 167 E CA 0.615 56.989 56.400 -0.042 0.000 1.039 167 E CB -1.253 28.449 29.700 0.003 0.000 1.524 167 E HN 0.711 nan 8.360 nan 0.000 0.457 168 I N 0.804 121.318 120.570 -0.092 0.000 2.761 168 I HA -0.138 4.032 4.170 0.000 0.000 0.266 168 I C 0.996 177.003 176.117 -0.184 0.000 1.239 168 I CA 1.258 62.422 61.300 -0.228 0.000 1.451 168 I CB 0.077 37.658 38.000 -0.698 0.000 1.096 168 I HN 0.269 nan 8.210 nan 0.000 0.465 169 L N -2.051 119.064 121.223 -0.180 0.000 2.963 169 L HA 0.581 4.921 4.340 0.000 0.000 0.273 169 L C -1.917 174.835 176.870 -0.196 0.000 1.078 169 L CA -0.956 53.786 54.840 -0.164 0.000 0.970 169 L CB 1.750 43.705 42.059 -0.173 0.000 1.564 169 L HN -0.153 nan 8.230 nan 0.000 0.381 170 E N 0.505 120.612 120.200 -0.155 0.000 2.302 170 E HA 0.370 4.720 4.350 0.000 0.000 0.263 170 E C -1.844 174.739 176.600 -0.029 0.000 0.897 170 E CA -0.474 55.838 56.400 -0.147 0.000 0.809 170 E CB 1.771 31.430 29.700 -0.068 0.000 1.270 170 E HN 0.465 nan 8.360 nan 0.000 0.410 171 Y N 1.689 121.978 120.300 -0.019 0.000 2.712 171 Y HA -0.087 4.463 4.550 0.000 0.000 0.333 171 Y C 1.475 177.370 175.900 -0.009 0.000 1.225 171 Y CA -0.229 57.862 58.100 -0.014 0.000 1.499 171 Y CB 0.456 38.914 38.460 -0.004 0.000 1.288 171 Y HN 0.660 nan 8.280 nan 0.000 0.575 172 D N -0.682 119.815 120.400 0.161 0.000 2.363 172 D HA -0.159 4.481 4.640 0.000 0.000 0.226 172 D C 0.718 177.057 176.300 0.064 0.000 1.020 172 D CA 0.720 54.770 54.000 0.083 0.000 0.892 172 D CB -0.146 40.688 40.800 0.056 0.000 0.900 172 D HN 0.621 nan 8.370 nan 0.000 0.531 173 D N -0.239 120.208 120.400 0.078 0.000 2.349 173 D HA 0.121 4.761 4.640 0.000 0.000 0.214 173 D C 1.412 177.750 176.300 0.063 0.000 1.063 173 D CA 0.149 54.175 54.000 0.043 0.000 0.847 173 D CB -0.441 40.360 40.800 0.001 0.000 0.933 173 D HN 0.217 nan 8.370 nan 0.000 0.513 174 G N 0.064 108.920 108.800 0.093 0.000 2.326 174 G HA2 -0.195 3.765 3.960 0.000 0.000 0.286 174 G HA3 -0.195 3.765 3.960 0.000 0.000 0.286 174 G C -0.161 174.798 174.900 0.098 0.000 1.096 174 G CA 0.246 45.393 45.100 0.078 0.000 1.003 174 G HN 0.407 nan 8.290 nan 0.000 0.503 175 T N 1.045 115.703 114.554 0.173 0.000 2.807 175 T HA 0.537 4.887 4.350 0.000 0.000 0.279 175 T C -2.253 172.539 174.700 0.154 0.000 0.993 175 T CA -1.085 61.136 62.100 0.202 0.000 0.970 175 T CB 2.149 71.209 68.868 0.320 0.000 0.950 175 T HN 0.069 nan 8.240 nan 0.000 0.441 176 P HA 0.098 nan 4.420 nan 0.000 0.250 176 P C -0.151 177.147 177.300 -0.003 0.000 1.161 176 P CA -0.005 63.116 63.100 0.036 0.000 0.863 176 P CB -0.075 31.654 31.700 0.048 0.000 0.827 177 A N 3.314 126.062 122.820 -0.120 0.000 2.711 177 A HA 0.136 4.456 4.320 0.000 0.000 0.242 177 A C 1.013 178.531 177.584 -0.110 0.000 1.607 177 A CA -0.085 51.805 52.037 -0.246 0.000 1.370 177 A CB -1.251 17.529 19.000 -0.366 0.000 0.934 177 A HN 0.511 nan 8.150 nan 0.000 0.628 178 T N -3.257 111.282 114.554 -0.024 0.000 2.860 178 T HA 0.247 4.597 4.350 0.000 0.000 0.299 178 T C 1.257 175.969 174.700 0.019 0.000 1.045 178 T CA -0.115 61.993 62.100 0.012 0.000 1.071 178 T CB 0.593 69.487 68.868 0.043 0.000 0.985 178 T HN 0.395 nan 8.240 nan 0.000 0.537 179 M N 1.692 121.306 119.600 0.024 0.000 2.110 179 M HA -0.220 4.260 4.480 0.000 0.000 0.257 179 M C 2.529 178.842 176.300 0.022 0.000 1.071 179 M CA 2.785 58.093 55.300 0.013 0.000 1.096 179 M CB -0.657 31.955 32.600 0.021 0.000 1.300 179 M HN 0.985 nan 8.290 nan 0.000 0.411 180 S N -0.479 115.257 115.700 0.061 0.000 2.356 180 S HA -0.262 4.208 4.470 0.000 0.000 0.223 180 S C 1.729 176.467 174.600 0.229 0.000 1.032 180 S CA 1.541 59.826 58.200 0.142 0.000 1.005 180 S CB -0.786 62.565 63.200 0.250 0.000 0.867 180 S HN 0.617 nan 8.310 nan 0.000 0.449 181 Q N 1.534 121.442 119.800 0.180 0.000 2.173 181 Q HA -0.112 4.228 4.340 0.000 0.000 0.208 181 Q C 1.798 177.960 176.000 0.269 0.000 0.989 181 Q CA 2.152 58.079 55.803 0.206 0.000 0.872 181 Q CB -0.804 28.039 28.738 0.175 0.000 0.909 181 Q HN 0.791 nan 8.270 nan 0.000 0.420 182 I N -0.362 120.339 120.570 0.218 0.000 2.141 182 I HA -0.226 3.944 4.170 0.000 0.000 0.236 182 I C 2.226 178.486 176.117 0.238 0.000 1.071 182 I CA 0.925 62.375 61.300 0.250 0.000 1.345 182 I CB -0.676 37.376 38.000 0.086 0.000 1.066 182 I HN 0.303 nan 8.210 nan 0.000 0.406 183 A N 0.630 123.551 122.820 0.168 0.000 1.997 183 A HA -0.293 4.027 4.320 0.000 0.000 0.221 183 A C 2.384 180.277 177.584 0.515 0.000 1.172 183 A CA 1.946 54.083 52.037 0.166 0.000 0.645 183 A CB -0.595 18.253 19.000 -0.253 0.000 0.813 183 A HN 0.341 nan 8.150 nan 0.000 0.454 184 K N -0.310 120.435 120.400 0.577 0.000 1.991 184 K HA -0.164 4.156 4.320 0.000 0.000 0.207 184 K C 1.390 178.228 176.600 0.397 0.000 1.045 184 K CA 1.707 58.266 56.287 0.454 0.000 0.937 184 K CB -0.438 32.191 32.500 0.215 0.000 0.720 184 K HN 0.419 nan 8.250 nan 0.000 0.438 185 D N 0.907 121.488 120.400 0.301 0.000 2.104 185 D HA -0.166 4.474 4.640 0.000 0.000 0.194 185 D C 1.937 178.406 176.300 0.282 0.000 0.994 185 D CA 0.979 55.123 54.000 0.240 0.000 0.830 185 D CB -0.485 40.395 40.800 0.134 0.000 0.959 185 D HN 0.057 nan 8.370 nan 0.000 0.452 186 V N 0.423 120.507 119.914 0.283 0.000 2.407 186 V HA -0.240 3.880 4.120 0.000 0.000 0.248 186 V C 2.452 178.744 176.094 0.329 0.000 1.055 186 V CA 1.514 63.992 62.300 0.297 0.000 1.049 186 V CB -0.318 31.644 31.823 0.231 0.000 0.662 186 V HN 0.274 nan 8.190 nan 0.000 0.455 187 C N -0.686 118.810 119.300 0.326 0.000 2.446 187 C HA -0.125 4.335 4.460 0.000 0.000 0.277 187 C C 2.821 177.894 174.990 0.138 0.000 1.275 187 C CA 1.749 60.913 59.018 0.244 0.000 1.727 187 C CB -1.246 26.730 27.740 0.394 0.000 2.010 187 C HN 0.660 nan 8.230 nan 0.000 0.486 188 T N 0.716 115.431 114.554 0.268 0.000 2.684 188 T HA -0.188 4.162 4.350 0.000 0.000 0.267 188 T C 1.418 176.217 174.700 0.165 0.000 1.036 188 T CA 1.830 64.078 62.100 0.246 0.000 1.148 188 T CB -0.429 68.646 68.868 0.344 0.000 0.863 188 T HN 0.543 nan 8.240 nan 0.000 0.436 189 F N 2.071 122.088 119.950 0.111 0.000 2.025 189 F HA -0.135 4.392 4.527 0.000 0.000 0.297 189 F C 2.021 177.896 175.800 0.124 0.000 1.132 189 F CA 1.308 59.391 58.000 0.139 0.000 1.191 189 F CB -0.839 38.263 39.000 0.170 0.000 0.963 189 F HN 0.051 nan 8.300 nan 0.000 0.481 190 L N -0.044 121.168 121.223 -0.018 0.000 2.085 190 L HA -0.360 3.980 4.340 0.000 0.000 0.218 190 L C 2.625 179.311 176.870 -0.308 0.000 1.080 190 L CA 1.908 56.634 54.840 -0.190 0.000 0.776 190 L CB -0.989 41.047 42.059 -0.038 0.000 0.891 190 L HN 0.229 nan 8.230 nan 0.000 0.437 191 R N -0.070 120.275 120.500 -0.259 0.000 2.088 191 R HA -0.246 4.094 4.340 0.000 0.000 0.232 191 R C 2.025 178.102 176.300 -0.372 0.000 1.136 191 R CA 2.169 58.071 56.100 -0.331 0.000 0.926 191 R CB -1.356 28.697 30.300 -0.411 0.000 0.837 191 R HN 0.422 nan 8.270 nan 0.000 0.429 192 W N 1.066 122.076 121.300 -0.484 0.000 2.290 192 W HA -0.293 4.367 4.660 -0.000 0.000 0.328 192 W C 2.083 178.308 176.519 -0.491 0.000 1.272 192 W CA 3.184 60.258 57.345 -0.452 0.000 1.262 192 W CB -1.009 28.202 29.460 -0.415 0.000 1.151 192 W HN 0.288 nan 8.180 nan 0.000 0.473 193 A N 0.447 122.835 122.820 -0.721 0.000 1.986 193 A HA -0.098 4.222 4.320 0.000 0.000 0.220 193 A C 2.079 179.135 177.584 -0.880 0.000 1.171 193 A CA 2.817 54.261 52.037 -0.990 0.000 0.640 193 A CB -1.521 16.988 19.000 -0.820 0.000 0.811 193 A HN 0.588 nan 8.150 nan 0.000 0.451 194 A N -0.387 122.019 122.820 -0.690 0.000 2.021 194 A HA 0.157 4.477 4.320 0.000 0.000 0.216 194 A C 0.934 178.165 177.584 -0.588 0.000 1.163 194 A CA 1.195 52.837 52.037 -0.657 0.000 0.676 194 A CB -0.163 18.585 19.000 -0.420 0.000 0.818 194 A HN 0.753 nan 8.150 nan 0.000 0.453 195 E N -2.128 117.754 120.200 -0.532 0.000 3.286 195 E HA 0.250 4.600 4.350 0.000 0.000 0.309 195 E C -2.511 173.859 176.600 -0.382 0.000 1.174 195 E CA -1.469 54.706 56.400 -0.375 0.000 0.984 195 E CB 0.405 29.988 29.700 -0.195 0.000 1.401 195 E HN 0.026 nan 8.360 nan 0.000 0.388 196 P HA -0.336 nan 4.420 nan 0.000 0.218 196 P C 1.394 178.595 177.300 -0.165 0.000 1.152 196 P CA 1.893 64.622 63.100 -0.618 0.000 0.857 196 P CB 0.135 31.427 31.700 -0.680 0.000 0.787 197 E N -0.820 119.303 120.200 -0.129 0.000 2.118 197 E HA -0.333 4.017 4.350 0.000 0.000 0.195 197 E C 1.778 178.395 176.600 0.028 0.000 0.992 197 E CA 1.281 57.659 56.400 -0.037 0.000 0.804 197 E CB -1.645 28.020 29.700 -0.059 0.000 0.741 197 E HN 0.392 nan 8.360 nan 0.000 0.458 198 H N 2.191 121.207 119.070 -0.090 0.000 1.682 198 H HA -0.290 4.266 4.556 0.000 0.000 0.142 198 H C 1.231 176.550 175.328 -0.014 0.000 1.197 198 H CA 3.073 59.082 56.048 -0.065 0.000 1.770 198 H CB -0.527 29.183 29.762 -0.087 0.000 2.113 198 H HN 0.262 nan 8.280 nan 0.000 0.894 199 D N 0.125 120.655 120.400 0.217 0.000 2.088 199 D HA -0.158 4.482 4.640 0.000 0.000 0.191 199 D C 2.474 178.792 176.300 0.031 0.000 0.992 199 D CA 1.627 55.714 54.000 0.145 0.000 0.831 199 D CB -0.659 40.267 40.800 0.209 0.000 0.973 199 D HN 0.569 nan 8.370 nan 0.000 0.447 200 Q N 0.194 120.018 119.800 0.040 0.000 2.297 200 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 200 Q C 2.112 178.097 176.000 -0.025 0.000 0.981 200 Q CA 0.971 56.780 55.803 0.009 0.000 0.876 200 Q CB 0.137 28.884 28.738 0.016 0.000 0.921 200 Q HN 0.088 nan 8.270 nan 0.000 0.446 201 R N 0.611 121.079 120.500 -0.053 0.000 2.066 201 R HA -0.105 4.235 4.340 0.000 0.000 0.232 201 R C 1.822 178.064 176.300 -0.096 0.000 1.131 201 R CA 1.582 57.632 56.100 -0.083 0.000 0.955 201 R CB 0.021 30.251 30.300 -0.117 0.000 0.851 201 R HN 0.233 nan 8.270 nan 0.000 0.432 202 K N -0.098 120.223 120.400 -0.132 0.000 2.155 202 K HA -0.117 4.203 4.320 0.000 0.000 0.203 202 K C 2.256 178.821 176.600 -0.059 0.000 1.052 202 K CA 0.888 57.108 56.287 -0.112 0.000 0.948 202 K CB -0.157 32.255 32.500 -0.146 0.000 0.728 202 K HN 0.120 nan 8.250 nan 0.000 0.448 203 R N 1.205 121.680 120.500 -0.041 0.000 2.073 203 R HA -0.087 4.253 4.340 0.000 0.000 0.234 203 R C 2.276 178.562 176.300 -0.023 0.000 1.134 203 R CA 1.508 57.594 56.100 -0.023 0.000 0.952 203 R CB -0.088 30.205 30.300 -0.011 0.000 0.850 203 R HN 0.127 nan 8.270 nan 0.000 0.433 204 M N -0.507 119.078 119.600 -0.027 0.000 2.086 204 M HA -0.090 4.390 4.480 0.000 0.000 0.261 204 M C 2.360 178.645 176.300 -0.026 0.000 1.067 204 M CA 1.810 57.096 55.300 -0.024 0.000 1.116 204 M CB -0.658 31.927 32.600 -0.026 0.000 1.348 204 M HN 0.431 nan 8.290 nan 0.000 0.407 205 G N 1.175 109.953 108.800 -0.035 0.000 2.599 205 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 205 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 205 G C 1.384 176.268 174.900 -0.026 0.000 1.193 205 G CA 1.510 46.589 45.100 -0.035 0.000 0.778 205 G HN 0.377 nan 8.290 nan 0.000 0.589 206 L N 0.768 121.977 121.223 -0.024 0.000 1.951 206 L HA -0.141 4.199 4.340 0.000 0.000 0.222 206 L C 2.809 179.670 176.870 -0.014 0.000 1.078 206 L CA 2.854 57.684 54.840 -0.017 0.000 0.778 206 L CB -0.779 41.271 42.059 -0.014 0.000 0.893 206 L HN 0.238 nan 8.230 nan 0.000 0.436 207 K N -1.022 119.370 120.400 -0.014 0.000 2.107 207 K HA -0.290 4.030 4.320 0.000 0.000 0.211 207 K C 2.149 178.743 176.600 -0.011 0.000 1.049 207 K CA 2.221 58.502 56.287 -0.011 0.000 0.927 207 K CB -0.502 31.992 32.500 -0.011 0.000 0.714 207 K HN 0.495 nan 8.250 nan 0.000 0.452 208 M N 1.284 120.876 119.600 -0.014 0.000 2.067 208 M HA -0.181 4.299 4.480 0.000 0.000 0.260 208 M C 1.964 178.257 176.300 -0.012 0.000 1.069 208 M CA 1.669 56.961 55.300 -0.013 0.000 1.117 208 M CB -0.579 32.010 32.600 -0.017 0.000 1.334 208 M HN 0.194 nan 8.290 nan 0.000 0.407 209 L N 0.189 121.404 121.223 -0.013 0.000 2.129 209 L HA -0.270 4.070 4.340 0.000 0.000 0.212 209 L C 2.513 179.377 176.870 -0.010 0.000 1.087 209 L CA 1.121 55.954 54.840 -0.012 0.000 0.757 209 L CB -0.643 41.408 42.059 -0.013 0.000 0.896 209 L HN 0.416 nan 8.230 nan 0.000 0.434 210 L N -1.146 120.072 121.223 -0.009 0.000 2.068 210 L HA -0.186 4.154 4.340 0.000 0.000 0.204 210 L C 2.542 179.409 176.870 -0.005 0.000 1.076 210 L CA 0.730 55.566 54.840 -0.007 0.000 0.753 210 L CB -0.260 41.795 42.059 -0.007 0.000 0.910 210 L HN 0.203 nan 8.230 nan 0.000 0.439 211 I N -0.325 120.243 120.570 -0.005 0.000 2.113 211 I HA -0.291 3.879 4.170 0.000 0.000 0.238 211 I C 2.803 178.920 176.117 0.000 0.000 1.070 211 I CA 1.449 62.748 61.300 -0.002 0.000 1.332 211 I CB -1.108 36.891 38.000 -0.002 0.000 1.044 211 I HN 0.207 nan 8.210 nan 0.000 0.402 212 S N 0.388 116.087 115.700 -0.002 0.000 2.407 212 S HA -0.246 4.224 4.470 0.000 0.000 0.235 212 S C 2.125 176.725 174.600 0.000 0.000 1.036 212 S CA 1.740 59.940 58.200 -0.001 0.000 1.013 212 S CB -0.174 63.022 63.200 -0.006 0.000 0.820 212 S HN 0.512 nan 8.310 nan 0.000 0.476 213 A N 1.162 123.981 122.820 -0.002 0.000 1.840 213 A HA 0.070 4.390 4.320 0.000 0.000 0.214 213 A C 2.130 179.717 177.584 0.005 0.000 1.198 213 A CA 1.540 53.575 52.037 -0.002 0.000 0.608 213 A CB -1.067 17.930 19.000 -0.005 0.000 0.839 213 A HN 0.560 nan 8.150 nan 0.000 0.443 214 L N -0.617 120.609 121.223 0.005 0.000 1.971 214 L HA -0.176 4.164 4.340 0.000 0.000 0.215 214 L C 2.278 179.159 176.870 0.018 0.000 1.072 214 L CA 2.376 57.221 54.840 0.008 0.000 0.758 214 L CB -0.720 41.340 42.059 0.002 0.000 0.889 214 L HN 0.326 nan 8.230 nan 0.000 0.433 215 L N -0.829 120.405 121.223 0.018 0.000 2.079 215 L HA -0.192 4.148 4.340 0.000 0.000 0.210 215 L C 2.380 179.275 176.870 0.042 0.000 1.081 215 L CA 2.409 57.265 54.840 0.026 0.000 0.752 215 L CB -1.068 41.003 42.059 0.019 0.000 0.896 215 L HN 0.408 nan 8.230 nan 0.000 0.433 216 T N -1.312 113.264 114.554 0.037 0.000 2.777 216 T HA -0.115 4.235 4.350 0.000 0.000 0.266 216 T C 1.960 176.712 174.700 0.086 0.000 1.040 216 T CA 1.515 63.644 62.100 0.049 0.000 1.141 216 T CB -0.110 68.771 68.868 0.022 0.000 0.868 216 T HN 0.411 nan 8.240 nan 0.000 0.444 217 S N 1.401 117.146 115.700 0.074 0.000 2.345 217 S HA 0.084 4.554 4.470 0.000 0.000 0.220 217 S C 2.045 176.736 174.600 0.152 0.000 1.031 217 S CA 0.734 59.003 58.200 0.115 0.000 0.996 217 S CB -0.551 62.689 63.200 0.068 0.000 0.882 217 S HN 0.333 nan 8.310 nan 0.000 0.445 218 L N 1.036 122.315 121.223 0.093 0.000 2.137 218 L HA -0.153 4.187 4.340 0.000 0.000 0.213 218 L C 2.043 178.998 176.870 0.141 0.000 1.085 218 L CA 1.142 56.035 54.840 0.088 0.000 0.760 218 L CB -0.443 41.642 42.059 0.044 0.000 0.893 218 L HN 0.326 nan 8.230 nan 0.000 0.434 219 L N -2.393 118.911 121.223 0.136 0.000 2.375 219 L HA -0.169 4.171 4.340 0.000 0.000 0.215 219 L C 2.263 179.224 176.870 0.151 0.000 1.108 219 L CA 0.426 55.344 54.840 0.129 0.000 0.830 219 L CB -0.283 41.835 42.059 0.098 0.000 0.959 219 L HN 0.224 nan 8.230 nan 0.000 0.457 220 Y N -0.927 119.421 120.300 0.080 0.000 2.352 220 Y HA -0.337 4.213 4.550 -0.000 0.000 0.292 220 Y C 2.514 178.470 175.900 0.092 0.000 1.136 220 Y CA 1.367 59.502 58.100 0.059 0.000 1.227 220 Y CB 0.045 38.536 38.460 0.051 0.000 0.991 220 Y HN 0.121 nan 8.280 nan 0.000 0.545 221 Y N 0.347 120.618 120.300 -0.048 0.000 2.084 221 Y HA -0.287 4.263 4.550 0.000 0.000 0.279 221 Y C 2.273 178.146 175.900 -0.045 0.000 1.119 221 Y CA 2.120 60.177 58.100 -0.072 0.000 1.101 221 Y CB -0.609 37.844 38.460 -0.011 0.000 0.989 221 Y HN 0.048 nan 8.280 nan 0.000 0.484 222 M N 0.316 119.965 119.600 0.083 0.000 2.426 222 M HA -0.221 4.259 4.480 0.000 0.000 0.261 222 M C 2.111 178.429 176.300 0.029 0.000 1.068 222 M CA 1.523 56.858 55.300 0.059 0.000 1.066 222 M CB -0.241 32.424 32.600 0.109 0.000 1.399 222 M HN 0.121 nan 8.290 nan 0.000 0.449 223 K N 0.658 121.028 120.400 -0.051 0.000 2.098 223 K HA -0.033 4.287 4.320 0.000 0.000 0.203 223 K C 1.969 178.533 176.600 -0.060 0.000 1.051 223 K CA 1.039 57.301 56.287 -0.042 0.000 0.957 223 K CB 0.017 32.432 32.500 -0.141 0.000 0.738 223 K HN 0.208 nan 8.250 nan 0.000 0.447 224 R N 0.197 120.530 120.500 -0.279 0.000 2.062 224 R HA -0.133 4.207 4.340 0.000 0.000 0.231 224 R C 2.347 178.564 176.300 -0.138 0.000 1.136 224 R CA 1.603 57.551 56.100 -0.254 0.000 0.948 224 R CB -1.308 28.724 30.300 -0.446 0.000 0.845 224 R HN 0.449 nan 8.270 nan 0.000 0.430 225 H N 1.706 120.560 119.070 -0.360 0.000 2.255 225 H HA -0.166 4.390 4.556 0.000 0.000 0.290 225 H C 1.879 177.133 175.328 -0.124 0.000 1.087 225 H CA 2.331 58.186 56.048 -0.321 0.000 1.213 225 H CB 0.116 29.643 29.762 -0.392 0.000 1.349 225 H HN -0.089 nan 8.280 nan 0.000 0.487 226 K N -0.368 119.974 120.400 -0.096 0.000 2.026 226 K HA -0.177 4.143 4.320 0.000 0.000 0.208 226 K C 2.380 178.903 176.600 -0.128 0.000 1.048 226 K CA 1.480 57.694 56.287 -0.122 0.000 0.929 226 K CB -0.894 31.621 32.500 0.026 0.000 0.713 226 K HN 0.461 nan 8.250 nan 0.000 0.439 227 W N 2.107 123.310 121.300 -0.162 0.000 2.374 227 W HA -0.183 4.477 4.660 -0.000 0.000 0.288 227 W C 2.558 178.995 176.519 -0.137 0.000 1.218 227 W CA 1.804 59.071 57.345 -0.130 0.000 1.245 227 W CB -0.828 28.566 29.460 -0.110 0.000 1.126 227 W HN 0.232 nan 8.180 nan 0.000 0.545 228 S N 0.283 115.989 115.700 0.011 0.000 2.406 228 S HA -0.371 4.099 4.470 0.000 0.000 0.242 228 S C 1.822 176.382 174.600 -0.066 0.000 1.079 228 S CA 2.397 60.569 58.200 -0.048 0.000 1.133 228 S CB -1.461 61.663 63.200 -0.127 0.000 1.005 228 S HN 0.115 nan 8.310 nan 0.000 0.443 229 V N 2.597 122.434 119.914 -0.129 0.000 2.277 229 V HA -0.248 3.872 4.120 0.000 0.000 0.255 229 V C 2.593 178.623 176.094 -0.107 0.000 1.074 229 V CA 2.428 64.650 62.300 -0.131 0.000 1.058 229 V CB -0.999 30.718 31.823 -0.176 0.000 0.656 229 V HN 0.549 nan 8.190 nan 0.000 0.449 230 L N -1.234 119.915 121.223 -0.123 0.000 2.270 230 L HA -0.058 4.282 4.340 0.000 0.000 0.210 230 L C 2.535 179.404 176.870 -0.002 0.000 1.104 230 L CA 1.169 55.955 54.840 -0.090 0.000 0.804 230 L CB -0.518 41.438 42.059 -0.172 0.000 0.937 230 L HN 0.309 nan 8.230 nan 0.000 0.450 231 K N 0.243 120.667 120.400 0.039 0.000 2.062 231 K HA -0.089 4.231 4.320 0.000 0.000 0.205 231 K C 2.368 178.980 176.600 0.021 0.000 1.051 231 K CA 1.604 57.924 56.287 0.056 0.000 0.941 231 K CB -0.096 32.450 32.500 0.076 0.000 0.719 231 K HN 0.301 nan 8.250 nan 0.000 0.440 232 S N 1.233 116.934 115.700 0.000 0.000 2.402 232 S HA -0.133 4.337 4.470 0.000 0.000 0.229 232 S C 1.093 175.687 174.600 -0.009 0.000 1.021 232 S CA 0.035 58.232 58.200 -0.006 0.000 0.974 232 S CB -0.370 62.819 63.200 -0.017 0.000 0.800 232 S HN 0.210 nan 8.310 nan 0.000 0.484 233 R N 2.290 122.780 120.500 -0.018 0.000 2.547 233 R HA -0.032 4.308 4.340 0.000 0.000 0.269 233 R C -0.774 175.521 176.300 -0.008 0.000 0.968 233 R CA 0.908 56.996 56.100 -0.020 0.000 1.101 233 R CB 0.192 30.474 30.300 -0.030 0.000 0.898 233 R HN 0.385 nan 8.270 nan 0.000 0.416 234 K N 5.111 125.507 120.400 -0.007 0.000 2.422 234 K HA 0.377 4.697 4.320 0.000 0.000 0.251 234 K C -0.642 175.960 176.600 0.003 0.000 0.933 234 K CA -0.814 55.474 56.287 0.001 0.000 0.798 234 K CB 2.119 34.620 32.500 0.002 0.000 1.238 234 K HN 0.586 nan 8.250 nan 0.000 0.428 235 M N -0.290 119.316 119.600 0.011 0.000 2.658 235 M HA 0.870 5.350 4.480 0.000 0.000 0.295 235 M C -1.471 174.849 176.300 0.033 0.000 1.248 235 M CA -0.960 54.352 55.300 0.019 0.000 0.843 235 M CB 2.419 35.030 32.600 0.018 0.000 1.749 235 M HN 0.599 nan 8.290 nan 0.000 0.464 236 A N 1.322 124.172 122.820 0.049 0.000 2.549 236 A HA 0.659 4.979 4.320 0.000 0.000 0.297 236 A C -2.347 175.312 177.584 0.125 0.000 1.061 236 A CA -0.517 51.562 52.037 0.069 0.000 0.690 236 A CB 1.517 20.539 19.000 0.037 0.000 1.287 236 A HN 0.868 nan 8.150 nan 0.000 0.402 237 Y N 2.206 122.503 120.300 -0.005 0.000 2.504 237 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 237 Y C 0.221 176.118 175.900 -0.005 0.000 0.974 237 Y CA -0.622 57.475 58.100 -0.005 0.000 1.232 237 Y CB 0.575 39.032 38.460 -0.004 0.000 1.108 237 Y HN 0.602 nan 8.280 nan 0.000 0.509 238 R N 7.868 128.207 120.500 -0.269 0.000 2.666 238 R HA 0.276 4.616 4.340 0.000 0.000 0.275 238 R C -2.104 173.942 176.300 -0.423 0.000 1.266 238 R CA -1.667 54.245 56.100 -0.313 0.000 1.401 238 R CB 0.332 30.550 30.300 -0.137 0.000 1.145 238 R HN 0.600 nan 8.270 nan 0.000 0.581 239 P HA 0.097 nan 4.420 nan 0.000 0.272 239 P C -2.354 174.815 177.300 -0.218 0.000 1.248 239 P CA -0.742 62.077 63.100 -0.468 0.000 0.799 239 P CB -0.014 31.411 31.700 -0.457 0.000 0.997 240 P HA 0.156 nan 4.420 nan 0.000 0.278 240 P C -0.849 176.410 177.300 -0.069 0.000 1.266 240 P CA -0.730 62.322 63.100 -0.080 0.000 0.807 240 P CB 1.025 32.696 31.700 -0.049 0.000 1.094 241 K N 0.000 120.369 120.400 -0.051 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 241 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543