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 2c8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLD YMKKNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLKXX XXXXXXXXXX XXXERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 E N 2.026 122.175 120.200 -0.084 0.000 2.259 2 E HA 0.650 5.025 4.350 0.042 0.000 0.281 2 E C -0.338 176.194 176.600 -0.114 0.000 1.027 2 E CA -0.066 56.277 56.400 -0.095 0.000 0.838 2 E CB 1.404 31.079 29.700 -0.042 0.000 1.066 2 E HN 0.771 nan 8.360 nan 0.000 0.401 3 G N 3.280 111.970 108.800 -0.184 0.000 2.597 3 G HA2 0.467 4.452 3.960 0.042 0.000 0.317 3 G HA3 0.467 4.452 3.960 0.042 0.000 0.317 3 G C -0.940 174.058 174.900 0.164 0.000 1.230 3 G CA -0.837 44.219 45.100 -0.074 0.000 0.996 3 G HN 0.522 nan 8.290 nan 0.000 0.490 4 R N -0.474 120.215 120.500 0.314 0.000 2.338 4 R HA 0.384 4.750 4.340 0.042 0.000 0.317 4 R C -1.107 175.375 176.300 0.304 0.000 0.968 4 R CA -0.672 55.579 56.100 0.252 0.000 0.849 4 R CB 1.869 32.272 30.300 0.172 0.000 1.128 4 R HN 0.308 nan 8.270 nan 0.000 0.448 5 L N 5.178 126.541 121.223 0.233 0.000 2.255 5 L HA 0.370 4.736 4.340 0.042 0.000 0.289 5 L C -1.272 175.659 176.870 0.101 0.000 1.046 5 L CA -0.064 54.871 54.840 0.159 0.000 0.816 5 L CB 0.753 42.923 42.059 0.185 0.000 1.197 5 L HN 0.535 nan 8.230 nan 0.000 0.427 6 L N 6.882 128.146 121.223 0.068 0.000 2.276 6 L HA 0.371 4.736 4.340 0.042 0.000 0.286 6 L C -0.289 176.616 176.870 0.059 0.000 1.024 6 L CA -0.470 54.391 54.840 0.035 0.000 0.826 6 L CB 1.187 43.242 42.059 -0.007 0.000 1.211 6 L HN 0.581 nan 8.230 nan 0.000 0.422 7 L N 5.736 126.989 121.223 0.050 0.000 2.536 7 L HA 0.273 4.638 4.340 0.042 0.000 0.242 7 L C -0.470 176.407 176.870 0.011 0.000 1.280 7 L CA -0.093 54.786 54.840 0.065 0.000 1.221 7 L CB 0.127 42.208 42.059 0.037 0.000 1.449 7 L HN 0.449 nan 8.230 nan 0.000 0.405 8 L N 2.676 123.891 121.223 -0.013 0.000 2.353 8 L HA 0.459 4.824 4.340 0.042 0.000 0.270 8 L C -0.377 176.417 176.870 -0.127 0.000 1.003 8 L CA -0.006 54.749 54.840 -0.142 0.000 0.862 8 L CB 1.351 43.242 42.059 -0.280 0.000 1.221 8 L HN 0.469 nan 8.230 nan 0.000 0.430 9 E N 1.871 122.031 120.200 -0.068 0.000 2.304 9 E HA 0.565 4.940 4.350 0.042 0.000 0.277 9 E C -1.363 175.266 176.600 0.048 0.000 0.898 9 E CA -0.651 55.769 56.400 0.034 0.000 0.764 9 E CB 1.747 31.492 29.700 0.076 0.000 1.216 9 E HN 0.432 nan 8.360 nan 0.000 0.419 10 T N 0.832 115.452 114.554 0.110 0.000 3.401 10 T HA 0.340 4.715 4.350 0.042 0.000 0.341 10 T C -2.303 172.477 174.700 0.134 0.000 1.674 10 T CA -1.863 60.299 62.100 0.103 0.000 1.600 10 T CB 0.837 69.768 68.868 0.105 0.000 0.974 10 T HN 0.210 nan 8.240 nan 0.000 0.672 11 P HA 0.028 nan 4.420 nan 0.000 0.219 11 P C 1.741 179.114 177.300 0.121 0.000 1.146 11 P CA 0.855 64.040 63.100 0.140 0.000 0.808 11 P CB -0.151 31.599 31.700 0.083 0.000 0.779 12 G N -2.014 106.835 108.800 0.082 0.000 2.920 12 G HA2 -0.066 3.919 3.960 0.042 0.000 0.208 12 G HA3 -0.066 3.919 3.960 0.042 0.000 0.208 12 G C 0.509 175.445 174.900 0.059 0.000 1.159 12 G CA 0.134 45.273 45.100 0.064 0.000 0.784 12 G HN 0.204 nan 8.290 nan 0.000 0.535 13 N N -0.259 118.479 118.700 0.063 0.000 2.685 13 N HA 0.128 4.893 4.740 0.042 0.000 0.252 13 N C 0.996 176.536 175.510 0.050 0.000 1.261 13 N CA -0.267 52.811 53.050 0.047 0.000 0.768 13 N CB 0.876 39.354 38.487 -0.015 0.000 1.304 13 N HN -0.150 nan 8.380 nan 0.000 0.536 14 T N 1.468 116.039 114.554 0.027 0.000 2.788 14 T HA -0.082 4.294 4.350 0.042 0.000 0.268 14 T C 1.779 176.445 174.700 -0.058 0.000 1.044 14 T CA 1.213 63.238 62.100 -0.125 0.000 1.139 14 T CB 0.207 68.927 68.868 -0.247 0.000 0.867 14 T HN 0.429 nan 8.240 nan 0.000 0.454 15 R N 0.258 120.808 120.500 0.083 0.000 2.081 15 R HA -0.013 4.352 4.340 0.042 0.000 0.235 15 R C 2.421 178.813 176.300 0.154 0.000 1.131 15 R CA 1.465 57.695 56.100 0.217 0.000 0.960 15 R CB -0.356 30.160 30.300 0.359 0.000 0.856 15 R HN 0.271 nan 8.270 nan 0.000 0.436 16 M N 0.307 119.929 119.600 0.037 0.000 2.132 16 M HA -0.095 4.410 4.480 0.042 0.000 0.263 16 M C 2.211 178.387 176.300 -0.207 0.000 1.065 16 M CA 1.610 56.730 55.300 -0.299 0.000 1.122 16 M CB -0.324 31.902 32.600 -0.624 0.000 1.365 16 M HN -0.004 nan 8.290 nan 0.000 0.411 17 S N -0.099 115.591 115.700 -0.017 0.000 2.374 17 S HA -0.144 4.351 4.470 0.042 0.000 0.227 17 S C 1.865 176.451 174.600 -0.024 0.000 1.037 17 S CA 1.669 59.933 58.200 0.107 0.000 1.024 17 S CB -0.489 62.915 63.200 0.340 0.000 0.861 17 S HN 0.609 nan 8.310 nan 0.000 0.456 18 L N 0.803 121.963 121.223 -0.105 0.000 2.156 18 L HA 0.007 4.372 4.340 0.042 0.000 0.208 18 L C 2.887 179.394 176.870 -0.606 0.000 1.095 18 L CA 0.956 55.688 54.840 -0.180 0.000 0.770 18 L CB -0.655 41.388 42.059 -0.027 0.000 0.914 18 L HN 0.396 nan 8.230 nan 0.000 0.439 19 A N -0.586 121.702 122.820 -0.888 0.000 1.902 19 A HA -0.243 4.102 4.320 0.042 0.000 0.217 19 A C 2.037 179.370 177.584 -0.419 0.000 1.181 19 A CA 1.371 52.883 52.037 -0.876 0.000 0.623 19 A CB -0.798 17.900 19.000 -0.503 0.000 0.818 19 A HN 0.338 nan 8.150 nan 0.000 0.443 20 Y N -0.164 119.964 120.300 -0.287 0.000 2.315 20 Y HA -0.163 4.408 4.550 0.036 0.000 0.288 20 Y C 2.194 177.980 175.900 -0.189 0.000 1.154 20 Y CA 1.540 59.515 58.100 -0.208 0.000 1.229 20 Y CB -0.364 37.974 38.460 -0.203 0.000 0.980 20 Y HN 0.506 nan 8.280 nan 0.000 0.540 21 D N -0.964 119.405 120.400 -0.051 0.000 2.262 21 D HA -0.091 4.574 4.640 0.042 0.000 0.212 21 D C 2.058 178.341 176.300 -0.028 0.000 0.964 21 D CA 0.750 54.755 54.000 0.009 0.000 0.875 21 D CB -0.006 40.860 40.800 0.111 0.000 0.996 21 D HN 0.354 nan 8.370 nan 0.000 0.497 22 E N -0.231 119.758 120.200 -0.351 0.000 2.107 22 E HA -0.124 4.251 4.350 0.042 0.000 0.191 22 E C 1.933 178.414 176.600 -0.199 0.000 0.982 22 E CA 0.786 56.816 56.400 -0.618 0.000 0.809 22 E CB -0.036 29.210 29.700 -0.757 0.000 0.756 22 E HN 0.270 nan 8.360 nan 0.000 0.459 23 A N 1.230 123.972 122.820 -0.131 0.000 1.883 23 A HA -0.196 4.149 4.320 0.042 0.000 0.217 23 A C 2.128 179.723 177.584 0.018 0.000 1.186 23 A CA 1.566 53.573 52.037 -0.049 0.000 0.624 23 A CB -0.676 18.310 19.000 -0.023 0.000 0.822 23 A HN 0.330 nan 8.150 nan 0.000 0.444 24 I N -2.038 118.570 120.570 0.062 0.000 2.315 24 I HA -0.215 3.980 4.170 0.042 0.000 0.248 24 I C 2.469 178.704 176.117 0.196 0.000 1.117 24 I CA 1.416 62.788 61.300 0.120 0.000 1.404 24 I CB -0.428 37.635 38.000 0.107 0.000 1.071 24 I HN 0.512 nan 8.210 nan 0.000 0.419 25 Y N 2.278 122.586 120.300 0.013 0.000 2.145 25 Y HA -0.189 4.386 4.550 0.042 0.000 0.286 25 Y C 2.549 178.484 175.900 0.059 0.000 1.145 25 Y CA 1.554 59.663 58.100 0.015 0.000 1.148 25 Y CB -0.350 38.094 38.460 -0.027 0.000 0.981 25 Y HN -0.001 nan 8.280 nan 0.000 0.507 26 R N -1.026 119.372 120.500 -0.169 0.000 2.161 26 R HA 0.011 4.377 4.340 0.042 0.000 0.213 26 R C 2.306 178.545 176.300 -0.101 0.000 1.055 26 R CA 0.953 56.886 56.100 -0.278 0.000 0.996 26 R CB -0.170 30.007 30.300 -0.206 0.000 0.901 26 R HN 0.159 nan 8.270 nan 0.000 0.456 27 S N 0.561 116.255 115.700 -0.009 0.000 2.481 27 S HA -0.028 4.468 4.470 0.042 0.000 0.231 27 S C 0.330 174.966 174.600 0.061 0.000 0.996 27 S CA 0.229 58.441 58.200 0.020 0.000 0.942 27 S CB -0.129 63.090 63.200 0.031 0.000 0.768 27 S HN 0.164 nan 8.310 nan 0.000 0.520 28 F N 2.989 122.919 119.950 -0.033 0.000 2.578 28 F HA 0.099 4.651 4.527 0.042 0.000 0.376 28 F C 0.575 176.377 175.800 0.005 0.000 1.085 28 F CA 0.197 58.201 58.000 0.007 0.000 1.260 28 F CB 0.373 39.405 39.000 0.053 0.000 1.095 28 F HN 0.067 nan 8.300 nan 0.000 0.573 29 Q N 5.137 124.766 119.800 -0.285 0.000 2.312 29 Q HA 0.151 4.516 4.340 0.042 0.000 0.263 29 Q C -1.232 174.700 176.000 -0.113 0.000 0.995 29 Q CA -1.152 54.591 55.803 -0.100 0.000 0.853 29 Q CB 2.011 30.685 28.738 -0.107 0.000 1.300 29 Q HN 0.690 nan 8.270 nan 0.000 0.448 30 Y N 0.904 121.229 120.300 0.041 0.000 2.895 30 Y HA 0.036 4.611 4.550 0.042 0.000 0.334 30 Y C 1.273 177.178 175.900 0.009 0.000 1.261 30 Y CA 2.325 60.496 58.100 0.118 0.000 1.560 30 Y CB 0.249 38.768 38.460 0.098 0.000 1.253 30 Y HN 0.927 nan 8.280 nan 0.000 0.582 31 G N 3.297 111.825 108.800 -0.453 0.000 2.195 31 G HA2 -0.287 3.698 3.960 0.042 0.000 0.246 31 G HA3 -0.287 3.698 3.960 0.042 0.000 0.246 31 G C -0.058 174.701 174.900 -0.234 0.000 0.984 31 G CA 0.024 44.939 45.100 -0.309 0.000 0.633 31 G HN 0.662 nan 8.290 nan 0.000 0.525 32 D N 1.054 121.200 120.400 -0.423 0.000 2.378 32 D HA 0.322 4.987 4.640 0.042 0.000 0.238 32 D C 0.999 177.195 176.300 -0.173 0.000 1.180 32 D CA 0.138 53.837 54.000 -0.502 0.000 0.895 32 D CB 0.422 40.511 40.800 -1.186 0.000 1.192 32 D HN 0.324 nan 8.370 nan 0.000 0.438 33 K N 2.651 123.010 120.400 -0.068 0.000 2.466 33 K HA 0.045 4.390 4.320 0.042 0.000 0.278 33 K C -2.041 174.731 176.600 0.287 0.000 1.048 33 K CA -0.824 55.508 56.287 0.075 0.000 1.088 33 K CB 0.029 32.561 32.500 0.054 0.000 0.884 33 K HN 0.279 nan 8.250 nan 0.000 0.478 34 P HA -0.028 nan 4.420 nan 0.000 0.266 34 P C -0.485 177.082 177.300 0.445 0.000 1.195 34 P CA 0.527 63.850 63.100 0.372 0.000 0.768 34 P CB 0.524 32.371 31.700 0.246 0.000 0.838 35 I N 2.966 123.760 120.570 0.374 0.000 2.404 35 I HA 0.328 4.523 4.170 0.042 0.000 0.293 35 I C -0.030 176.135 176.117 0.081 0.000 0.992 35 I CA -0.998 60.467 61.300 0.274 0.000 1.149 35 I CB 1.778 39.904 38.000 0.211 0.000 1.315 35 I HN 0.174 nan 8.210 nan 0.000 0.446 36 L N 7.383 128.520 121.223 -0.143 0.000 2.343 36 L HA 0.539 4.904 4.340 0.042 0.000 0.278 36 L C -0.677 176.009 176.870 -0.308 0.000 0.996 36 L CA -0.241 54.301 54.840 -0.498 0.000 0.831 36 L CB 1.155 42.452 42.059 -1.271 0.000 1.232 36 L HN 0.590 nan 8.230 nan 0.000 0.413 37 R N 4.377 124.714 120.500 -0.271 0.000 2.494 37 R HA 0.568 4.933 4.340 0.042 0.000 0.305 37 R C -1.749 174.460 176.300 -0.152 0.000 0.959 37 R CA -0.496 55.543 56.100 -0.101 0.000 0.864 37 R CB 1.017 31.308 30.300 -0.016 0.000 1.159 37 R HN 0.547 nan 8.270 nan 0.000 0.446 38 F N 4.685 124.704 119.950 0.115 0.000 2.469 38 F HA 0.489 5.037 4.527 0.035 0.000 0.332 38 F C -0.597 175.317 175.800 0.191 0.000 1.103 38 F CA -0.309 57.748 58.000 0.095 0.000 0.979 38 F CB 1.544 40.514 39.000 -0.050 0.000 1.137 38 F HN 0.472 nan 8.300 nan 0.000 0.463 39 Y N -0.350 119.986 120.300 0.059 0.000 2.604 39 Y HA 0.773 5.343 4.550 0.034 0.000 0.331 39 Y C -1.352 174.429 175.900 -0.199 0.000 1.158 39 Y CA -1.715 56.339 58.100 -0.077 0.000 1.056 39 Y CB 1.340 39.728 38.460 -0.121 0.000 1.330 39 Y HN 0.483 nan 8.280 nan 0.000 0.457 40 R N 0.701 121.130 120.500 -0.118 0.000 2.854 40 R HA 0.592 4.958 4.340 0.042 0.000 0.271 40 R C -1.670 174.515 176.300 -0.192 0.000 0.996 40 R CA -1.248 54.702 56.100 -0.249 0.000 0.961 40 R CB 2.199 32.428 30.300 -0.117 0.000 1.182 40 R HN 0.840 nan 8.270 nan 0.000 0.479 41 H N -0.488 118.599 119.070 0.029 0.000 2.538 41 H HA 0.155 4.714 4.556 0.006 0.000 0.353 41 H C -0.727 174.609 175.328 0.014 0.000 1.109 41 H CA -0.989 55.104 56.048 0.074 0.000 1.192 41 H CB 1.819 31.677 29.762 0.160 0.000 1.555 41 H HN 0.441 nan 8.280 nan 0.000 0.518 42 D N 1.310 121.800 120.400 0.149 0.000 2.349 42 D HA -0.028 4.637 4.640 0.042 0.000 0.239 42 D C 0.030 176.358 176.300 0.046 0.000 1.315 42 D CA -0.269 53.778 54.000 0.078 0.000 0.937 42 D CB 0.769 41.614 40.800 0.076 0.000 1.133 42 D HN 0.475 nan 8.370 nan 0.000 0.489 43 R N 0.416 120.934 120.500 0.031 0.000 2.504 43 R HA 0.115 4.481 4.340 0.042 0.000 0.302 43 R C -0.336 175.977 176.300 0.021 0.000 0.893 43 R CA 0.627 56.740 56.100 0.023 0.000 1.138 43 R CB -0.216 30.185 30.300 0.168 0.000 0.880 43 R HN 0.191 nan 8.270 nan 0.000 0.415 44 S N 1.040 116.698 115.700 -0.070 0.000 2.556 44 S HA 0.215 4.710 4.470 0.042 0.000 0.280 44 S C -1.051 173.522 174.600 -0.044 0.000 1.141 44 S CA -0.877 57.301 58.200 -0.037 0.000 0.883 44 S CB 2.141 65.288 63.200 -0.089 0.000 1.103 44 S HN 0.274 nan 8.310 nan 0.000 0.453 45 V N 3.174 123.103 119.914 0.025 0.000 2.384 45 V HA 0.544 4.689 4.120 0.042 0.000 0.287 45 V C -0.997 175.044 176.094 -0.089 0.000 1.020 45 V CA -0.514 61.794 62.300 0.013 0.000 0.850 45 V CB 1.163 33.041 31.823 0.091 0.000 0.987 45 V HN 0.716 nan 8.190 nan 0.000 0.436 46 I N 6.560 127.016 120.570 -0.189 0.000 2.330 46 I HA 0.464 4.659 4.170 0.042 0.000 0.289 46 I C 0.133 176.193 176.117 -0.096 0.000 1.001 46 I CA -0.096 61.103 61.300 -0.167 0.000 1.193 46 I CB 1.279 39.106 38.000 -0.287 0.000 1.345 46 I HN 0.546 nan 8.210 nan 0.000 0.461 47 I N 2.157 122.694 120.570 -0.055 0.000 2.664 47 I HA 0.833 5.028 4.170 0.042 0.000 0.308 47 I C 0.824 176.924 176.117 -0.029 0.000 0.984 47 I CA -0.776 60.497 61.300 -0.045 0.000 1.213 47 I CB 1.212 39.175 38.000 -0.061 0.000 1.379 47 I HN 0.589 nan 8.210 nan 0.000 0.501 48 G N 2.015 110.815 108.800 -0.001 0.000 2.559 48 G HA2 -0.053 3.933 3.960 0.042 0.000 0.235 48 G HA3 -0.053 3.933 3.960 0.042 0.000 0.235 48 G C 0.100 174.991 174.900 -0.014 0.000 1.266 48 G CA -0.148 44.983 45.100 0.051 0.000 0.847 48 G HN 0.883 nan 8.290 nan 0.000 0.583 49 Y N 0.939 121.141 120.300 -0.164 0.000 2.193 49 Y HA -0.177 4.397 4.550 0.040 0.000 0.285 49 Y C 1.828 177.410 175.900 -0.530 0.000 1.166 49 Y CA 1.842 59.671 58.100 -0.451 0.000 1.181 49 Y CB -0.111 37.961 38.460 -0.648 0.000 0.976 49 Y HN 0.399 nan 8.280 nan 0.000 0.520 50 F N 0.170 120.086 119.950 -0.056 0.000 2.693 50 F HA 0.205 4.757 4.527 0.042 0.000 0.303 50 F C 0.726 176.445 175.800 -0.136 0.000 1.097 50 F CA -0.273 57.661 58.000 -0.110 0.000 1.330 50 F CB -0.253 38.774 39.000 0.045 0.000 1.067 50 F HN -0.079 nan 8.300 nan 0.000 0.565 51 Q N 0.700 120.483 119.800 -0.027 0.000 2.259 51 Q HA 0.376 4.741 4.340 0.042 0.000 0.246 51 Q C -0.352 175.594 176.000 -0.089 0.000 0.920 51 Q CA -0.629 55.156 55.803 -0.031 0.000 0.895 51 Q CB 2.603 31.326 28.738 -0.026 0.000 1.220 51 Q HN -0.074 nan 8.270 nan 0.000 0.439 52 V N 2.612 122.490 119.914 -0.059 0.000 2.368 52 V HA 0.067 4.212 4.120 0.042 0.000 0.266 52 V C 1.017 177.075 176.094 -0.061 0.000 1.045 52 V CA 0.256 62.514 62.300 -0.069 0.000 0.899 52 V CB 0.380 32.175 31.823 -0.047 0.000 1.006 52 V HN 1.017 nan 8.190 nan 0.000 0.470 53 A N 4.849 127.624 122.820 -0.076 0.000 1.884 53 A HA -0.227 4.118 4.320 0.042 0.000 0.219 53 A C 2.010 179.572 177.584 -0.036 0.000 1.197 53 A CA 2.162 54.164 52.037 -0.058 0.000 0.637 53 A CB -0.324 18.639 19.000 -0.062 0.000 0.827 53 A HN 0.976 nan 8.150 nan 0.000 0.450 54 E N -0.510 119.670 120.200 -0.034 0.000 2.482 54 E HA -0.076 4.299 4.350 0.042 0.000 0.196 54 E C 1.337 177.925 176.600 -0.021 0.000 1.047 54 E CA 0.902 57.289 56.400 -0.022 0.000 0.869 54 E CB -0.171 29.516 29.700 -0.021 0.000 0.836 54 E HN 0.766 nan 8.360 nan 0.000 0.520 55 E N 0.336 120.521 120.200 -0.025 0.000 2.318 55 E HA -0.039 4.336 4.350 0.042 0.000 0.193 55 E C 1.264 177.852 176.600 -0.020 0.000 0.998 55 E CA 0.422 56.809 56.400 -0.021 0.000 0.859 55 E CB 0.360 30.047 29.700 -0.022 0.000 0.812 55 E HN 0.276 nan 8.360 nan 0.000 0.492 56 E N -0.025 120.163 120.200 -0.021 0.000 2.465 56 E HA 0.061 4.436 4.350 0.042 0.000 0.209 56 E C 0.698 177.288 176.600 -0.017 0.000 0.951 56 E CA 0.271 56.660 56.400 -0.018 0.000 0.997 56 E CB 1.394 31.084 29.700 -0.018 0.000 1.025 56 E HN 0.094 nan 8.360 nan 0.000 0.500 57 V N -1.461 118.444 119.914 -0.014 0.000 3.159 57 V HA 0.491 4.636 4.120 0.042 0.000 0.308 57 V C -0.937 175.155 176.094 -0.002 0.000 1.190 57 V CA -1.191 61.104 62.300 -0.008 0.000 1.037 57 V CB 2.543 34.372 31.823 0.010 0.000 1.060 57 V HN -0.234 nan 8.190 nan 0.000 0.437 58 D N 1.726 122.127 120.400 0.001 0.000 2.453 58 D HA 0.342 5.008 4.640 0.042 0.000 0.223 58 D C 1.050 177.398 176.300 0.081 0.000 1.183 58 D CA 0.048 54.064 54.000 0.026 0.000 0.933 58 D CB 0.732 41.526 40.800 -0.010 0.000 1.038 58 D HN 0.649 nan 8.370 nan 0.000 0.513 59 L N 2.205 123.460 121.223 0.053 0.000 2.201 59 L HA -0.097 4.268 4.340 0.042 0.000 0.212 59 L C 1.778 178.685 176.870 0.061 0.000 1.105 59 L CA 0.774 55.645 54.840 0.051 0.000 0.775 59 L CB -0.051 42.022 42.059 0.023 0.000 0.913 59 L HN 0.327 nan 8.230 nan 0.000 0.440 60 D N -0.612 119.829 120.400 0.068 0.000 2.120 60 D HA -0.257 4.408 4.640 0.042 0.000 0.202 60 D C 2.146 178.494 176.300 0.080 0.000 0.972 60 D CA 0.901 54.936 54.000 0.059 0.000 0.837 60 D CB -0.082 40.749 40.800 0.051 0.000 0.989 60 D HN 0.257 nan 8.370 nan 0.000 0.469 61 Y N 0.545 120.841 120.300 -0.007 0.000 2.165 61 Y HA -0.228 4.341 4.550 0.032 0.000 0.286 61 Y C 2.194 178.093 175.900 -0.001 0.000 1.155 61 Y CA 1.791 59.886 58.100 -0.009 0.000 1.164 61 Y CB -0.180 38.269 38.460 -0.020 0.000 0.978 61 Y HN 0.003 nan 8.280 nan 0.000 0.513 62 M N 0.293 120.006 119.600 0.189 0.000 2.086 62 M HA -0.236 4.269 4.480 0.042 0.000 0.261 62 M C 2.547 178.856 176.300 0.015 0.000 1.067 62 M CA 2.498 57.867 55.300 0.116 0.000 1.116 62 M CB -0.482 32.195 32.600 0.129 0.000 1.348 62 M HN 0.304 nan 8.290 nan 0.000 0.407 63 K N 0.842 121.249 120.400 0.011 0.000 2.025 63 K HA -0.179 4.167 4.320 0.042 0.000 0.207 63 K C 1.773 178.349 176.600 -0.040 0.000 1.049 63 K CA 2.011 58.295 56.287 -0.005 0.000 0.933 63 K CB -1.032 31.470 32.500 0.003 0.000 0.714 63 K HN 0.456 nan 8.250 nan 0.000 0.438 64 K N 0.479 120.835 120.400 -0.073 0.000 2.113 64 K HA -0.153 4.192 4.320 0.042 0.000 0.208 64 K C 1.192 177.702 176.600 -0.149 0.000 1.047 64 K CA 1.809 58.029 56.287 -0.110 0.000 0.928 64 K CB -0.079 32.338 32.500 -0.139 0.000 0.716 64 K HN 0.438 nan 8.250 nan 0.000 0.446 65 N N -0.353 118.221 118.700 -0.210 0.000 2.235 65 N HA 0.042 4.807 4.740 0.042 0.000 0.209 65 N C 0.013 175.482 175.510 -0.069 0.000 1.122 65 N CA 0.781 53.712 53.050 -0.197 0.000 0.845 65 N CB 1.148 39.407 38.487 -0.380 0.000 1.004 65 N HN 0.429 nan 8.380 nan 0.000 0.499 66 G N 1.753 110.533 108.800 -0.033 0.000 2.273 66 G HA2 -0.268 3.717 3.960 0.042 0.000 0.280 66 G HA3 -0.268 3.717 3.960 0.042 0.000 0.280 66 G C -0.104 174.823 174.900 0.046 0.000 1.047 66 G CA -0.061 45.045 45.100 0.009 0.000 0.869 66 G HN 0.337 nan 8.290 nan 0.000 0.502 67 I N 0.418 121.025 120.570 0.062 0.000 2.312 67 I HA 0.344 4.540 4.170 0.042 0.000 0.290 67 I C 0.929 177.101 176.117 0.090 0.000 1.008 67 I CA -0.741 60.629 61.300 0.116 0.000 1.226 67 I CB 1.525 39.643 38.000 0.196 0.000 1.371 67 I HN 0.295 nan 8.210 nan 0.000 0.468 68 M N 6.843 126.488 119.600 0.075 0.000 2.238 68 M HA 0.177 4.683 4.480 0.042 0.000 0.350 68 M C -0.805 175.524 176.300 0.048 0.000 1.321 68 M CA -0.309 55.024 55.300 0.056 0.000 1.097 68 M CB 0.803 33.431 32.600 0.047 0.000 1.713 68 M HN 0.470 nan 8.290 nan 0.000 0.455 69 L N 5.877 127.126 121.223 0.045 0.000 2.305 69 L HA 0.711 5.076 4.340 0.042 0.000 0.281 69 L C -0.973 175.922 176.870 0.042 0.000 1.085 69 L CA 0.238 55.097 54.840 0.031 0.000 0.813 69 L CB 1.084 43.157 42.059 0.023 0.000 1.157 69 L HN 0.778 nan 8.230 nan 0.000 0.436 70 A N 5.748 128.586 122.820 0.030 0.000 2.427 70 A HA 0.648 4.993 4.320 0.042 0.000 0.298 70 A C -0.948 176.692 177.584 0.094 0.000 1.036 70 A CA -0.782 51.312 52.037 0.095 0.000 0.701 70 A CB 1.090 20.126 19.000 0.061 0.000 1.250 70 A HN 0.751 nan 8.150 nan 0.000 0.412 71 R N 2.045 122.653 120.500 0.180 0.000 2.312 71 R HA 0.504 4.869 4.340 0.042 0.000 0.311 71 R C 0.293 176.845 176.300 0.421 0.000 1.004 71 R CA -0.512 55.634 56.100 0.077 0.000 0.902 71 R CB 0.764 30.839 30.300 -0.376 0.000 1.073 71 R HN 0.940 nan 8.270 nan 0.000 0.457 72 R N 2.917 123.603 120.500 0.309 0.000 2.549 72 R HA 0.155 4.520 4.340 0.042 0.000 0.259 72 R C 0.249 176.890 176.300 0.569 0.000 1.095 72 R CA -0.524 55.863 56.100 0.478 0.000 1.148 72 R CB 0.172 30.585 30.300 0.189 0.000 1.181 72 R HN 0.772 nan 8.270 nan 0.000 0.571 73 Y N -2.013 118.610 120.300 0.538 0.000 2.500 73 Y HA 0.196 4.770 4.550 0.039 0.000 0.270 73 Y C 0.346 176.351 175.900 0.175 0.000 1.134 73 Y CA -0.393 57.973 58.100 0.444 0.000 1.293 73 Y CB -0.056 38.654 38.460 0.416 0.000 1.063 73 Y HN 0.558 nan 8.280 nan 0.000 0.534 74 T N -0.887 113.479 114.554 -0.314 0.000 2.899 74 T HA 0.636 5.012 4.350 0.042 0.000 0.284 74 T C 0.922 175.685 174.700 0.106 0.000 1.004 74 T CA -0.274 61.742 62.100 -0.139 0.000 1.043 74 T CB 1.615 70.359 68.868 -0.207 0.000 1.013 74 T HN 0.400 nan 8.240 nan 0.000 0.518 75 G N -0.463 108.498 108.800 0.269 0.000 2.489 75 G HA2 0.579 4.564 3.960 0.042 0.000 0.271 75 G HA3 0.579 4.564 3.960 0.042 0.000 0.271 75 G C 0.557 175.595 174.900 0.229 0.000 1.427 75 G CA -0.276 45.083 45.100 0.432 0.000 1.057 75 G HN 1.754 nan 8.290 nan 0.000 0.532 76 G N -2.700 106.215 108.800 0.190 0.000 2.631 76 G HA2 0.459 4.444 3.960 0.042 0.000 0.504 76 G HA3 0.459 4.444 3.960 0.042 0.000 0.504 76 G C 0.227 175.174 174.900 0.078 0.000 1.306 76 G CA -0.002 45.158 45.100 0.101 0.000 0.897 76 G HN 1.688 nan 8.290 nan 0.000 0.520 77 G N -0.867 107.957 108.800 0.041 0.000 2.557 77 G HA2 0.871 4.857 3.960 0.042 0.000 0.302 77 G HA3 0.871 4.857 3.960 0.042 0.000 0.302 77 G C 0.385 175.292 174.900 0.011 0.000 1.311 77 G CA 0.561 45.676 45.100 0.024 0.000 1.030 77 G HN 2.087 nan 8.290 nan 0.000 0.509 78 A N -1.049 121.773 122.820 0.004 0.000 2.327 78 A HA 0.670 5.015 4.320 0.042 0.000 0.283 78 A C 0.044 177.630 177.584 0.003 0.000 1.127 78 A CA -0.170 51.863 52.037 -0.007 0.000 0.810 78 A CB 0.729 19.726 19.000 -0.005 0.000 1.066 78 A HN 1.865 nan 8.150 nan 0.000 0.492 79 V N -0.384 119.520 119.914 -0.018 0.000 3.007 79 V HA 0.701 4.846 4.120 0.042 0.000 0.311 79 V C -1.034 175.078 176.094 0.030 0.000 1.120 79 V CA -0.930 61.384 62.300 0.023 0.000 0.980 79 V CB 1.385 33.227 31.823 0.032 0.000 1.033 79 V HN 0.907 nan 8.190 nan 0.000 0.429 80 Y N 2.239 122.554 120.300 0.025 0.000 2.341 80 Y HA 0.669 5.278 4.550 0.098 0.000 0.337 80 Y C -0.090 175.941 175.900 0.219 0.000 1.014 80 Y CA -0.328 57.805 58.100 0.055 0.000 1.111 80 Y CB 1.220 39.716 38.460 0.060 0.000 1.194 80 Y HN 0.883 nan 8.280 nan 0.000 0.462 81 H N 4.735 123.396 119.070 -0.681 0.000 2.524 81 H HA 0.405 4.967 4.556 0.010 0.000 0.353 81 H C -1.035 173.835 175.328 -0.764 0.000 1.136 81 H CA -0.981 54.754 56.048 -0.522 0.000 1.193 81 H CB 1.837 31.500 29.762 -0.164 0.000 1.558 81 H HN 0.775 nan 8.280 nan 0.000 0.515 82 D N 1.009 121.224 120.400 -0.309 0.000 2.867 82 D HA 0.070 4.735 4.640 0.042 0.000 0.308 82 D C 0.528 176.759 176.300 -0.116 0.000 1.202 82 D CA -0.825 53.075 54.000 -0.167 0.000 1.035 82 D CB 0.485 41.253 40.800 -0.053 0.000 1.427 82 D HN 0.350 nan 8.370 nan 0.000 0.570 83 L N -0.161 121.027 121.223 -0.059 0.000 2.551 83 L HA 0.185 4.550 4.340 0.042 0.000 0.228 83 L C 1.895 178.636 176.870 -0.217 0.000 1.153 83 L CA 1.135 55.932 54.840 -0.070 0.000 0.851 83 L CB -0.417 41.655 42.059 0.021 0.000 0.959 83 L HN 0.663 nan 8.230 nan 0.000 0.451 84 G N -1.427 107.159 108.800 -0.357 0.000 2.985 84 G HA2 -0.108 3.877 3.960 0.042 0.000 0.209 84 G HA3 -0.108 3.877 3.960 0.042 0.000 0.209 84 G C 0.260 174.879 174.900 -0.469 0.000 1.165 84 G CA -0.146 44.441 45.100 -0.856 0.000 0.776 84 G HN 0.220 nan 8.290 nan 0.000 0.541 85 D N 0.558 120.768 120.400 -0.317 0.000 2.256 85 D HA 0.296 4.961 4.640 0.042 0.000 0.240 85 D C -0.962 175.149 176.300 -0.314 0.000 1.062 85 D CA -0.637 53.185 54.000 -0.297 0.000 0.832 85 D CB 1.940 42.522 40.800 -0.363 0.000 1.135 85 D HN -0.081 nan 8.370 nan 0.000 0.484 86 L N 4.177 125.268 121.223 -0.220 0.000 2.272 86 L HA 0.410 4.775 4.340 0.042 0.000 0.289 86 L C -0.881 175.870 176.870 -0.198 0.000 1.032 86 L CA -0.349 54.402 54.840 -0.148 0.000 0.810 86 L CB 0.706 42.771 42.059 0.011 0.000 1.205 86 L HN 0.295 nan 8.230 nan 0.000 0.422 87 N N 4.953 123.369 118.700 -0.473 0.000 2.466 87 N HA 0.798 5.563 4.740 0.042 0.000 0.294 87 N C -1.425 173.684 175.510 -0.668 0.000 1.129 87 N CA -0.370 52.188 53.050 -0.820 0.000 0.931 87 N CB 1.366 38.996 38.487 -1.429 0.000 1.193 87 N HN 0.487 nan 8.380 nan 0.000 0.500 88 F N -2.341 117.177 119.950 -0.720 0.000 2.654 88 F HA 0.727 5.276 4.527 0.037 0.000 0.308 88 F C -1.019 174.593 175.800 -0.314 0.000 1.108 88 F CA -0.983 56.655 58.000 -0.604 0.000 0.957 88 F CB 1.467 39.884 39.000 -0.973 0.000 1.309 88 F HN 0.195 nan 8.300 nan 0.000 0.446 89 S N 1.263 116.947 115.700 -0.027 0.000 2.536 89 S HA 0.792 5.287 4.470 0.042 0.000 0.287 89 S C -1.343 173.256 174.600 -0.002 0.000 1.101 89 S CA -0.768 57.453 58.200 0.036 0.000 0.950 89 S CB 2.199 65.495 63.200 0.160 0.000 1.056 89 S HN 0.588 nan 8.310 nan 0.000 0.481 90 V N 3.164 123.135 119.914 0.096 0.000 2.483 90 V HA 0.540 4.685 4.120 0.042 0.000 0.297 90 V C -0.801 175.309 176.094 0.028 0.000 1.027 90 V CA -0.584 61.765 62.300 0.082 0.000 0.855 90 V CB 1.785 33.736 31.823 0.214 0.000 0.995 90 V HN 0.684 nan 8.190 nan 0.000 0.424 91 V N 6.358 126.256 119.914 -0.028 0.000 2.448 91 V HA 0.656 4.801 4.120 0.042 0.000 0.295 91 V C -0.033 175.855 176.094 -0.343 0.000 1.025 91 V CA -0.639 61.546 62.300 -0.192 0.000 0.859 91 V CB 1.817 33.537 31.823 -0.171 0.000 0.988 91 V HN 0.853 nan 8.190 nan 0.000 0.431 92 R N 2.078 122.320 120.500 -0.430 0.000 2.836 92 R HA 0.591 4.956 4.340 0.042 0.000 0.269 92 R C -0.551 175.555 176.300 -0.323 0.000 1.010 92 R CA -0.837 55.078 56.100 -0.308 0.000 0.930 92 R CB 2.259 32.528 30.300 -0.052 0.000 1.218 92 R HN 0.639 nan 8.270 nan 0.000 0.473 93 S N 0.579 116.286 115.700 0.012 0.000 2.573 93 S HA 0.135 4.630 4.470 0.042 0.000 0.277 93 S C -0.087 174.575 174.600 0.103 0.000 1.346 93 S CA 0.077 58.343 58.200 0.111 0.000 1.034 93 S CB 0.897 63.975 63.200 -0.202 0.000 0.879 93 S HN 0.480 nan 8.310 nan 0.000 0.528 94 S N 0.069 115.924 115.700 0.258 0.000 2.548 94 S HA 0.389 4.884 4.470 0.042 0.000 0.276 94 S C -0.976 173.807 174.600 0.305 0.000 1.129 94 S CA -0.757 57.575 58.200 0.220 0.000 0.931 94 S CB 1.106 64.398 63.200 0.153 0.000 1.068 94 S HN 0.626 nan 8.310 nan 0.000 0.480 95 D N 2.320 122.847 120.400 0.213 0.000 2.431 95 D HA 0.239 4.904 4.640 0.042 0.000 0.213 95 D C -0.599 175.753 176.300 0.087 0.000 1.130 95 D CA 0.302 54.395 54.000 0.155 0.000 0.834 95 D CB 0.548 41.439 40.800 0.152 0.000 0.985 95 D HN 0.787 nan 8.370 nan 0.000 0.504 96 D N -1.635 118.817 120.400 0.087 0.000 2.671 96 D HA 0.169 4.834 4.640 0.042 0.000 0.273 96 D C -0.113 176.228 176.300 0.068 0.000 1.264 96 D CA -0.616 53.422 54.000 0.064 0.000 0.788 96 D CB 0.709 41.542 40.800 0.055 0.000 1.324 96 D HN -0.354 nan 8.370 nan 0.000 0.424 97 M N 0.478 120.114 119.600 0.060 0.000 2.869 97 M HA 0.227 4.732 4.480 0.042 0.000 0.338 97 M C -0.393 175.946 176.300 0.065 0.000 1.227 97 M CA -0.347 54.993 55.300 0.066 0.000 0.946 97 M CB -0.651 31.987 32.600 0.063 0.000 1.299 97 M HN 0.433 nan 8.290 nan 0.000 0.518 98 D N 1.707 122.143 120.400 0.060 0.000 2.494 98 D HA 0.173 4.838 4.640 0.042 0.000 0.217 98 D C 0.901 177.247 176.300 0.077 0.000 1.153 98 D CA 0.016 54.053 54.000 0.062 0.000 0.954 98 D CB 0.364 41.193 40.800 0.049 0.000 1.034 98 D HN 0.363 nan 8.370 nan 0.000 0.518 99 I N 2.066 122.702 120.570 0.110 0.000 2.500 99 I HA -0.201 3.994 4.170 0.042 0.000 0.252 99 I C 1.554 177.835 176.117 0.274 0.000 1.142 99 I CA 0.695 62.096 61.300 0.169 0.000 1.451 99 I CB 0.305 38.441 38.000 0.226 0.000 1.093 99 I HN 0.247 nan 8.210 nan 0.000 0.430 100 T N -0.239 114.440 114.554 0.208 0.000 2.720 100 T HA -0.219 4.156 4.350 0.042 0.000 0.268 100 T C 2.011 176.806 174.700 0.159 0.000 1.037 100 T CA 1.978 64.194 62.100 0.193 0.000 1.144 100 T CB -0.262 68.663 68.868 0.095 0.000 0.864 100 T HN 0.362 nan 8.240 nan 0.000 0.444 101 S N 0.314 116.069 115.700 0.091 0.000 2.402 101 S HA -0.012 4.483 4.470 0.042 0.000 0.229 101 S C 2.072 176.673 174.600 0.002 0.000 1.021 101 S CA 1.106 59.330 58.200 0.041 0.000 0.974 101 S CB -0.392 62.823 63.200 0.025 0.000 0.800 101 S HN 0.482 nan 8.310 nan 0.000 0.484 102 M N -0.216 119.378 119.600 -0.009 0.000 2.067 102 M HA -0.093 4.412 4.480 0.042 0.000 0.260 102 M C 1.576 177.719 176.300 -0.262 0.000 1.069 102 M CA 1.870 57.081 55.300 -0.148 0.000 1.117 102 M CB -0.352 32.134 32.600 -0.190 0.000 1.334 102 M HN 0.431 nan 8.290 nan 0.000 0.407 103 F N 0.086 119.985 119.950 -0.085 0.000 2.126 103 F HA -0.209 4.341 4.527 0.039 0.000 0.299 103 F C 2.675 178.390 175.800 -0.141 0.000 1.096 103 F CA 1.909 59.855 58.000 -0.089 0.000 1.255 103 F CB -0.689 38.357 39.000 0.076 0.000 0.997 103 F HN 0.168 nan 8.300 nan 0.000 0.479 104 R N 0.121 120.675 120.500 0.090 0.000 2.083 104 R HA -0.189 4.176 4.340 0.042 0.000 0.237 104 R C 2.373 178.620 176.300 -0.088 0.000 1.137 104 R CA 2.239 58.346 56.100 0.011 0.000 0.951 104 R CB -0.576 29.734 30.300 0.016 0.000 0.851 104 R HN 0.441 nan 8.270 nan 0.000 0.434 105 T N -1.837 112.631 114.554 -0.144 0.000 2.857 105 T HA -0.060 4.315 4.350 0.042 0.000 0.266 105 T C 1.913 176.410 174.700 -0.338 0.000 1.048 105 T CA 0.876 62.856 62.100 -0.199 0.000 1.139 105 T CB -0.006 68.764 68.868 -0.164 0.000 0.874 105 T HN 0.044 nan 8.240 nan 0.000 0.455 106 M N 1.917 121.216 119.600 -0.501 0.000 2.200 106 M HA 0.072 4.577 4.480 0.042 0.000 0.265 106 M C 2.001 177.987 176.300 -0.523 0.000 1.066 106 M CA 0.984 55.814 55.300 -0.782 0.000 1.127 106 M CB -1.464 30.075 32.600 -1.769 0.000 1.379 106 M HN 0.267 nan 8.290 nan 0.000 0.420 107 N N 0.754 119.292 118.700 -0.270 0.000 2.120 107 N HA -0.177 4.588 4.740 0.042 0.000 0.188 107 N C 1.652 177.095 175.510 -0.111 0.000 1.024 107 N CA 1.167 54.183 53.050 -0.056 0.000 0.852 107 N CB -0.352 38.162 38.487 0.045 0.000 1.003 107 N HN 0.507 nan 8.380 nan 0.000 0.424 108 E N 0.654 120.756 120.200 -0.164 0.000 2.085 108 E HA -0.176 4.199 4.350 0.042 0.000 0.194 108 E C 1.764 178.213 176.600 -0.251 0.000 0.994 108 E CA 1.249 57.549 56.400 -0.167 0.000 0.801 108 E CB -0.034 29.572 29.700 -0.158 0.000 0.743 108 E HN 0.328 nan 8.360 nan 0.000 0.453 109 A N 0.474 123.026 122.820 -0.445 0.000 1.877 109 A HA -0.155 4.190 4.320 0.042 0.000 0.216 109 A C 2.422 179.692 177.584 -0.522 0.000 1.186 109 A CA 1.617 53.215 52.037 -0.732 0.000 0.620 109 A CB -0.721 17.332 19.000 -1.579 0.000 0.822 109 A HN 0.235 nan 8.150 nan 0.000 0.443 110 V N -0.453 119.299 119.914 -0.270 0.000 2.343 110 V HA -0.225 3.921 4.120 0.042 0.000 0.247 110 V C 2.566 178.687 176.094 0.045 0.000 1.051 110 V CA 1.919 64.286 62.300 0.112 0.000 1.036 110 V CB -0.797 31.221 31.823 0.326 0.000 0.654 110 V HN 0.367 nan 8.190 nan 0.000 0.451 111 V N 0.726 120.632 119.914 -0.013 0.000 2.287 111 V HA -0.259 3.886 4.120 0.042 0.000 0.248 111 V C 2.364 178.438 176.094 -0.033 0.000 1.053 111 V CA 2.213 64.503 62.300 -0.018 0.000 1.027 111 V CB -0.875 30.929 31.823 -0.031 0.000 0.646 111 V HN 0.571 nan 8.190 nan 0.000 0.447 112 N N 0.233 118.891 118.700 -0.069 0.000 2.149 112 N HA -0.133 4.632 4.740 0.042 0.000 0.188 112 N C 2.070 177.561 175.510 -0.030 0.000 1.019 112 N CA 1.773 54.785 53.050 -0.063 0.000 0.857 112 N CB -0.428 37.998 38.487 -0.102 0.000 0.997 112 N HN 0.429 nan 8.380 nan 0.000 0.426 113 S N 0.852 116.546 115.700 -0.010 0.000 2.368 113 S HA 0.047 4.542 4.470 0.042 0.000 0.224 113 S C 2.085 176.701 174.600 0.027 0.000 1.029 113 S CA 0.589 58.810 58.200 0.036 0.000 0.988 113 S CB -0.167 63.100 63.200 0.111 0.000 0.838 113 S HN 0.247 nan 8.310 nan 0.000 0.462 114 L N 1.172 122.411 121.223 0.027 0.000 2.156 114 L HA 0.005 4.370 4.340 0.042 0.000 0.208 114 L C 2.648 179.519 176.870 0.001 0.000 1.095 114 L CA 0.882 55.733 54.840 0.017 0.000 0.770 114 L CB -0.411 41.656 42.059 0.014 0.000 0.914 114 L HN 0.257 nan 8.230 nan 0.000 0.439 115 R N 1.128 121.624 120.500 -0.007 0.000 2.105 115 R HA -0.189 4.176 4.340 0.042 0.000 0.239 115 R C 2.232 178.530 176.300 -0.004 0.000 1.135 115 R CA 1.569 57.663 56.100 -0.010 0.000 0.967 115 R CB -0.306 29.984 30.300 -0.016 0.000 0.861 115 R HN 0.306 nan 8.270 nan 0.000 0.442 116 I N 0.954 121.523 120.570 -0.001 0.000 2.264 116 I HA -0.291 3.904 4.170 0.042 0.000 0.248 116 I C 1.832 177.951 176.117 0.004 0.000 1.111 116 I CA 1.256 62.557 61.300 0.001 0.000 1.382 116 I CB -0.133 37.869 38.000 0.003 0.000 1.060 116 I HN 0.297 nan 8.210 nan 0.000 0.418 117 L N 0.157 121.384 121.223 0.007 0.000 2.591 117 L HA 0.156 4.521 4.340 0.042 0.000 0.228 117 L C 1.474 178.355 176.870 0.018 0.000 1.133 117 L CA 0.540 55.388 54.840 0.013 0.000 0.880 117 L CB -0.195 41.875 42.059 0.019 0.000 1.033 117 L HN 0.496 nan 8.230 nan 0.000 0.450 118 G N 0.949 109.756 108.800 0.012 0.000 2.132 118 G HA2 -0.272 3.713 3.960 0.042 0.000 0.234 118 G HA3 -0.272 3.713 3.960 0.042 0.000 0.234 118 G C -0.311 174.597 174.900 0.013 0.000 0.989 118 G CA 0.052 45.161 45.100 0.014 0.000 0.676 118 G HN 0.166 nan 8.290 nan 0.000 0.522 119 L N 1.227 122.449 121.223 -0.002 0.000 2.287 119 L HA 0.778 5.143 4.340 0.042 0.000 0.287 119 L C -0.300 176.528 176.870 -0.070 0.000 1.022 119 L CA -1.418 53.398 54.840 -0.040 0.000 0.814 119 L CB 1.566 43.598 42.059 -0.045 0.000 1.217 119 L HN 0.165 nan 8.230 nan 0.000 0.420 120 D N 4.346 124.690 120.400 -0.094 0.000 2.277 120 D HA 0.674 5.339 4.640 0.042 0.000 0.249 120 D C -0.891 175.332 176.300 -0.128 0.000 1.134 120 D CA 0.250 54.199 54.000 -0.085 0.000 0.863 120 D CB 1.267 42.031 40.800 -0.060 0.000 1.143 120 D HN 0.855 nan 8.370 nan 0.000 0.458 121 A N 3.837 126.605 122.820 -0.086 0.000 2.606 121 A HA 0.830 5.175 4.320 0.042 0.000 0.293 121 A C -0.829 176.732 177.584 -0.038 0.000 1.082 121 A CA -0.882 51.106 52.037 -0.081 0.000 0.685 121 A CB 1.511 20.466 19.000 -0.076 0.000 1.284 121 A HN 0.592 nan 8.150 nan 0.000 0.408 122 R N 0.728 121.214 120.500 -0.024 0.000 2.808 122 R HA 0.620 4.985 4.340 0.042 0.000 0.272 122 R C -2.913 173.397 176.300 0.017 0.000 0.995 122 R CA -2.046 54.052 56.100 -0.004 0.000 0.917 122 R CB 2.320 32.615 30.300 -0.008 0.000 1.217 122 R HN 0.552 nan 8.270 nan 0.000 0.471 123 P HA -0.013 nan 4.420 nan 0.000 0.268 123 P C -0.029 177.287 177.300 0.027 0.000 1.205 123 P CA 0.070 63.196 63.100 0.045 0.000 0.771 123 P CB 0.574 32.302 31.700 0.047 0.000 0.858 124 G N 2.160 110.977 108.800 0.028 0.000 2.684 124 G HA2 0.015 4.000 3.960 0.042 0.000 0.255 124 G HA3 0.015 4.000 3.960 0.042 0.000 0.255 124 G C 0.532 175.435 174.900 0.005 0.000 1.219 124 G CA -0.335 44.774 45.100 0.014 0.000 0.901 124 G HN 0.537 nan 8.290 nan 0.000 0.548 125 E N -1.033 119.167 120.200 0.000 0.000 2.460 125 E HA 0.157 4.532 4.350 0.042 0.000 0.200 125 E C 0.401 176.995 176.600 -0.010 0.000 1.011 125 E CA -0.034 56.364 56.400 -0.003 0.000 0.912 125 E CB 0.367 30.066 29.700 -0.002 0.000 0.953 125 E HN 0.206 nan 8.360 nan 0.000 0.494 126 L N 1.390 122.604 121.223 -0.014 0.000 2.331 126 L HA 0.303 4.668 4.340 0.042 0.000 0.275 126 L C 0.945 177.796 176.870 -0.033 0.000 1.022 126 L CA -0.647 54.181 54.840 -0.019 0.000 0.812 126 L CB 1.205 43.254 42.059 -0.016 0.000 1.257 126 L HN -0.053 nan 8.230 nan 0.000 0.435 127 N N 0.048 118.728 118.700 -0.033 0.000 2.415 127 N HA -0.066 4.699 4.740 0.042 0.000 0.176 127 N C 0.083 175.566 175.510 -0.046 0.000 1.042 127 N CA 0.402 53.425 53.050 -0.044 0.000 0.902 127 N CB 0.142 38.608 38.487 -0.035 0.000 0.986 127 N HN 0.587 nan 8.380 nan 0.000 0.447 128 D N 1.375 121.754 120.400 -0.035 0.000 2.426 128 D HA -0.043 4.622 4.640 0.042 0.000 0.261 128 D C 1.503 177.780 176.300 -0.038 0.000 1.245 128 D CA -0.008 53.972 54.000 -0.033 0.000 0.917 128 D CB 1.006 41.792 40.800 -0.024 0.000 1.123 128 D HN 0.000 nan 8.370 nan 0.000 0.508 129 V N 2.011 121.899 119.914 -0.043 0.000 3.306 129 V HA -0.064 4.081 4.120 0.042 0.000 0.264 129 V C 1.665 177.740 176.094 -0.031 0.000 1.149 129 V CA 1.451 63.723 62.300 -0.047 0.000 1.143 129 V CB -0.438 31.353 31.823 -0.053 0.000 0.767 129 V HN 0.508 nan 8.190 nan 0.000 0.476 130 S N 1.417 117.102 115.700 -0.026 0.000 2.524 130 S HA 0.274 4.769 4.470 0.042 0.000 0.216 130 S C 0.878 175.470 174.600 -0.014 0.000 0.987 130 S CA 0.196 58.385 58.200 -0.019 0.000 0.909 130 S CB -0.741 62.448 63.200 -0.019 0.000 0.781 130 S HN 0.843 nan 8.310 nan 0.000 0.521 131 I N -1.049 119.511 120.570 -0.015 0.000 2.612 131 I HA 0.469 4.664 4.170 0.042 0.000 0.295 131 I C -1.760 174.354 176.117 -0.006 0.000 1.011 131 I CA -2.365 58.928 61.300 -0.010 0.000 1.326 131 I CB 1.241 39.234 38.000 -0.011 0.000 1.427 131 I HN -0.205 nan 8.210 nan 0.000 0.537 132 P HA 0.017 nan 4.420 nan 0.000 0.220 132 P C 0.343 177.650 177.300 0.010 0.000 1.154 132 P CA 0.821 63.924 63.100 0.004 0.000 0.830 132 P CB 0.186 31.889 31.700 0.004 0.000 0.803 133 V N -5.349 114.571 119.914 0.010 0.000 3.167 133 V HA 0.644 4.789 4.120 0.042 0.000 0.310 133 V C 0.078 176.179 176.094 0.011 0.000 1.207 133 V CA -0.792 61.517 62.300 0.016 0.000 1.059 133 V CB 0.924 32.763 31.823 0.025 0.000 1.079 133 V HN -0.004 nan 8.190 nan 0.000 0.446 134 N N 0.011 118.720 118.700 0.015 0.000 2.776 134 N HA -0.181 4.584 4.740 0.042 0.000 0.250 134 N C -0.144 175.366 175.510 0.000 0.000 1.112 134 N CA 1.484 54.540 53.050 0.010 0.000 0.733 134 N CB -1.133 37.359 38.487 0.008 0.000 1.097 134 N HN 0.952 nan 8.380 nan 0.000 0.558 135 K N 0.321 120.718 120.400 -0.004 0.000 2.098 135 K HA 0.227 4.573 4.320 0.042 0.000 0.257 135 K C 1.189 177.775 176.600 -0.023 0.000 0.999 135 K CA -0.632 55.640 56.287 -0.024 0.000 0.924 135 K CB 0.750 33.226 32.500 -0.040 0.000 1.028 135 K HN 0.079 nan 8.250 nan 0.000 0.466 136 K N 0.459 120.830 120.400 -0.048 0.000 2.442 136 K HA -0.104 4.241 4.320 0.042 0.000 0.198 136 K C 1.486 178.066 176.600 -0.033 0.000 1.044 136 K CA 1.520 57.784 56.287 -0.038 0.000 0.948 136 K CB -0.092 32.375 32.500 -0.055 0.000 0.762 136 K HN 0.696 nan 8.250 nan 0.000 0.472 137 T N -1.748 112.755 114.554 -0.084 0.000 3.060 137 T HA 0.048 4.423 4.350 0.042 0.000 0.249 137 T C 0.341 175.115 174.700 0.124 0.000 1.079 137 T CA -0.272 61.820 62.100 -0.014 0.000 1.013 137 T CB 0.125 68.861 68.868 -0.220 0.000 0.975 137 T HN -0.118 nan 8.240 nan 0.000 0.518 138 D N 1.445 121.888 120.400 0.072 0.000 2.253 138 D HA 0.408 5.073 4.640 0.042 0.000 0.249 138 D C -0.222 176.140 176.300 0.103 0.000 1.049 138 D CA -0.585 53.465 54.000 0.084 0.000 0.929 138 D CB 1.238 42.066 40.800 0.047 0.000 1.176 138 D HN 0.122 nan 8.370 nan 0.000 0.437 139 I N 1.813 122.449 120.570 0.109 0.000 2.378 139 I HA 0.275 4.470 4.170 0.042 0.000 0.291 139 I C -0.128 176.021 176.117 0.054 0.000 0.992 139 I CA -0.543 60.813 61.300 0.093 0.000 1.154 139 I CB 1.170 39.249 38.000 0.132 0.000 1.315 139 I HN 0.130 nan 8.210 nan 0.000 0.448 140 M N 5.151 124.766 119.600 0.024 0.000 2.243 140 M HA 0.444 4.950 4.480 0.042 0.000 0.324 140 M C -0.058 176.212 176.300 -0.050 0.000 1.031 140 M CA -0.674 54.629 55.300 0.004 0.000 0.949 140 M CB 1.702 34.309 32.600 0.011 0.000 1.615 140 M HN 0.599 nan 8.290 nan 0.000 0.430 141 A N 2.994 125.754 122.820 -0.101 0.000 2.650 141 A HA 0.620 4.965 4.320 0.042 0.000 0.320 141 A C 1.112 178.627 177.584 -0.115 0.000 1.466 141 A CA 0.459 52.340 52.037 -0.261 0.000 1.099 141 A CB -0.731 17.835 19.000 -0.722 0.000 1.136 141 A HN 1.158 nan 8.150 nan 0.000 0.532 142 G N 2.470 111.232 108.800 -0.063 0.000 2.622 142 G HA2 -0.411 3.574 3.960 0.042 0.000 0.307 142 G HA3 -0.411 3.574 3.960 0.042 0.000 0.307 142 G C 0.977 175.891 174.900 0.023 0.000 1.226 142 G CA 0.775 45.876 45.100 0.000 0.000 0.997 142 G HN 1.250 nan 8.290 nan 0.000 0.551 143 E N 0.676 120.906 120.200 0.050 0.000 2.482 143 E HA 0.108 4.484 4.350 0.042 0.000 0.196 143 E C 0.313 176.951 176.600 0.063 0.000 1.047 143 E CA 0.601 57.031 56.400 0.049 0.000 0.869 143 E CB 0.060 29.789 29.700 0.049 0.000 0.836 143 E HN 0.274 nan 8.360 nan 0.000 0.520 144 K N 2.081 122.536 120.400 0.092 0.000 2.159 144 K HA 0.252 4.597 4.320 0.042 0.000 0.266 144 K C -0.557 176.099 176.600 0.095 0.000 0.975 144 K CA -0.615 55.743 56.287 0.119 0.000 0.865 144 K CB 1.977 34.611 32.500 0.223 0.000 1.087 144 K HN -0.008 nan 8.250 nan 0.000 0.446 145 K N 3.572 124.022 120.400 0.084 0.000 2.276 145 K HA 0.172 4.518 4.320 0.042 0.000 0.283 145 K C 0.859 177.518 176.600 0.097 0.000 1.044 145 K CA -0.095 56.236 56.287 0.074 0.000 0.944 145 K CB 0.311 32.847 32.500 0.061 0.000 1.012 145 K HN 0.685 nan 8.250 nan 0.000 0.472 146 I N 1.354 121.978 120.570 0.090 0.000 4.227 146 I HA 0.306 4.501 4.170 0.042 0.000 0.334 146 I C -0.069 176.103 176.117 0.093 0.000 1.341 146 I CA -0.480 60.885 61.300 0.109 0.000 1.123 146 I CB 0.532 38.599 38.000 0.112 0.000 1.097 146 I HN 0.498 nan 8.210 nan 0.000 0.399 147 M N 1.451 121.102 119.600 0.085 0.000 2.414 147 M HA 0.635 5.140 4.480 0.042 0.000 0.287 147 M C -1.620 174.719 176.300 0.065 0.000 1.181 147 M CA -0.336 55.011 55.300 0.077 0.000 0.933 147 M CB 2.468 35.149 32.600 0.136 0.000 1.732 147 M HN 0.146 nan 8.290 nan 0.000 0.486 148 G N 1.751 110.563 108.800 0.019 0.000 2.605 148 G HA2 0.938 4.923 3.960 0.042 0.000 0.296 148 G HA3 0.938 4.923 3.960 0.042 0.000 0.296 148 G C -2.004 172.871 174.900 -0.041 0.000 1.304 148 G CA -0.397 44.717 45.100 0.023 0.000 0.941 148 G HN 0.943 nan 8.290 nan 0.000 0.475 149 A N -0.976 121.855 122.820 0.017 0.000 2.594 149 A HA 1.022 5.367 4.320 0.042 0.000 0.291 149 A C -0.462 177.186 177.584 0.107 0.000 1.105 149 A CA -0.018 51.971 52.037 -0.080 0.000 0.694 149 A CB 1.560 20.546 19.000 -0.024 0.000 1.291 149 A HN 2.270 nan 8.150 nan 0.000 0.410 150 A N -0.595 122.257 122.820 0.054 0.000 2.532 150 A HA 1.015 5.360 4.320 0.042 0.000 0.290 150 A C -0.082 177.513 177.584 0.018 0.000 1.143 150 A CA -0.196 51.967 52.037 0.210 0.000 0.728 150 A CB 1.606 20.713 19.000 0.179 0.000 1.317 150 A HN 2.466 nan 8.150 nan 0.000 0.414 151 G N -1.635 107.223 108.800 0.097 0.000 2.649 151 G HA2 0.851 4.836 3.960 0.042 0.000 0.290 151 G HA3 0.851 4.836 3.960 0.042 0.000 0.290 151 G C -1.016 173.825 174.900 -0.099 0.000 1.426 151 G CA 0.198 45.196 45.100 -0.170 0.000 0.794 151 G HN 2.035 nan 8.290 nan 0.000 0.483 152 A N -0.311 122.396 122.820 -0.189 0.000 2.587 152 A HA 0.899 5.244 4.320 0.042 0.000 0.293 152 A C -0.872 176.691 177.584 -0.036 0.000 1.087 152 A CA -0.584 51.409 52.037 -0.073 0.000 0.692 152 A CB 1.627 20.576 19.000 -0.085 0.000 1.291 152 A HN 0.760 nan 8.150 nan 0.000 0.407 153 M N 1.217 120.885 119.600 0.114 0.000 2.501 153 M HA 0.610 5.115 4.480 0.042 0.000 0.293 153 M C -0.253 176.184 176.300 0.228 0.000 1.192 153 M CA -0.523 54.877 55.300 0.167 0.000 0.886 153 M CB 2.894 35.560 32.600 0.110 0.000 1.710 153 M HN 0.930 nan 8.290 nan 0.000 0.457 154 R N -0.844 119.797 120.500 0.236 0.000 2.846 154 R HA 0.772 5.137 4.340 0.042 0.000 0.263 154 R C -0.770 175.605 176.300 0.125 0.000 1.080 154 R CA -1.158 55.036 56.100 0.156 0.000 0.961 154 R CB 0.782 31.154 30.300 0.120 0.000 1.231 154 R HN 0.502 nan 8.270 nan 0.000 0.465 155 K N 0.504 120.956 120.400 0.086 0.000 2.430 155 K HA 0.314 4.659 4.320 0.042 0.000 0.280 155 K C 1.139 177.801 176.600 0.104 0.000 1.063 155 K CA 0.619 56.949 56.287 0.072 0.000 1.071 155 K CB -1.173 31.350 32.500 0.038 0.000 0.899 155 K HN 1.149 nan 8.250 nan 0.000 0.473 156 G N -0.601 108.288 108.800 0.148 0.000 2.194 156 G HA2 0.253 4.238 3.960 0.042 0.000 0.236 156 G HA3 0.253 4.238 3.960 0.042 0.000 0.236 156 G C 0.297 175.416 174.900 0.365 0.000 0.987 156 G CA 0.421 45.690 45.100 0.281 0.000 0.635 156 G HN 2.186 nan 8.290 nan 0.000 0.520 157 A N -0.552 122.416 122.820 0.246 0.000 2.547 157 A HA 0.801 5.147 4.320 0.042 0.000 0.297 157 A C -0.625 177.084 177.584 0.208 0.000 1.056 157 A CA -0.334 51.822 52.037 0.199 0.000 0.688 157 A CB 1.409 20.537 19.000 0.214 0.000 1.282 157 A HN 0.368 nan 8.150 nan 0.000 0.400 158 K N 0.326 120.777 120.400 0.086 0.000 2.328 158 K HA 0.736 5.081 4.320 0.042 0.000 0.246 158 K C -1.502 175.021 176.600 -0.129 0.000 0.955 158 K CA -0.713 55.588 56.287 0.024 0.000 0.817 158 K CB 2.685 35.173 32.500 -0.020 0.000 1.208 158 K HN 0.605 nan 8.250 nan 0.000 0.432 159 L N 1.283 122.302 121.223 -0.341 0.000 2.381 159 L HA 0.655 5.020 4.340 0.042 0.000 0.268 159 L C -2.080 174.621 176.870 -0.281 0.000 0.997 159 L CA -0.201 54.386 54.840 -0.422 0.000 0.818 159 L CB 1.476 43.014 42.059 -0.868 0.000 1.310 159 L HN 0.830 nan 8.230 nan 0.000 0.416 160 W N 6.456 127.517 121.300 -0.398 0.000 2.934 160 W HA 0.530 5.220 4.660 0.050 0.000 0.333 160 W C -1.590 174.795 176.519 -0.224 0.000 1.035 160 W CA -0.305 56.805 57.345 -0.392 0.000 1.256 160 W CB 0.788 30.006 29.460 -0.403 0.000 1.306 160 W HN 0.804 nan 8.180 nan 0.000 0.430 161 H N 3.629 122.161 119.070 -0.897 0.000 2.747 161 H HA 0.959 5.545 4.556 0.050 0.000 0.371 161 H C -1.159 173.423 175.328 -1.242 0.000 1.161 161 H CA -1.454 54.035 56.048 -0.932 0.000 1.167 161 H CB 2.114 31.647 29.762 -0.383 0.000 1.732 161 H HN 0.507 nan 8.280 nan 0.000 0.544 162 A N 1.344 123.453 122.820 -1.186 0.000 2.539 162 A HA 0.730 5.075 4.320 0.042 0.000 0.296 162 A C -1.313 175.723 177.584 -0.914 0.000 1.073 162 A CA -0.427 50.948 52.037 -1.104 0.000 0.700 162 A CB 1.745 19.973 19.000 -1.287 0.000 1.296 162 A HN 0.995 nan 8.150 nan 0.000 0.405 163 A N 1.750 124.260 122.820 -0.517 0.000 2.291 163 A HA 0.678 5.023 4.320 0.042 0.000 0.311 163 A C -0.449 177.009 177.584 -0.210 0.000 1.224 163 A CA -0.244 51.553 52.037 -0.400 0.000 0.821 163 A CB 0.472 19.341 19.000 -0.217 0.000 1.172 163 A HN 1.093 nan 8.150 nan 0.000 0.494 164 M N 3.924 123.449 119.600 -0.124 0.000 2.205 164 M HA 0.482 4.987 4.480 0.042 0.000 0.344 164 M C -1.416 174.874 176.300 -0.017 0.000 1.085 164 M CA -0.662 54.656 55.300 0.029 0.000 1.001 164 M CB 0.680 33.407 32.600 0.212 0.000 1.626 164 M HN 0.620 nan 8.290 nan 0.000 0.442 165 L N 6.226 127.460 121.223 0.018 0.000 2.342 165 L HA 0.167 4.532 4.340 0.042 0.000 0.285 165 L C 0.510 177.404 176.870 0.039 0.000 1.095 165 L CA -0.597 54.253 54.840 0.016 0.000 0.843 165 L CB 0.389 42.486 42.059 0.062 0.000 1.201 165 L HN 0.704 nan 8.230 nan 0.000 0.445 166 V N 2.141 122.045 119.914 -0.016 0.000 2.521 166 V HA -0.043 4.102 4.120 0.042 0.000 0.239 166 V C 1.018 177.169 176.094 0.095 0.000 1.053 166 V CA 0.756 63.077 62.300 0.034 0.000 1.073 166 V CB -0.220 31.610 31.823 0.012 0.000 0.746 166 V HN 0.955 nan 8.190 nan 0.000 0.476 167 H N -1.532 117.558 119.070 0.033 0.000 3.038 167 H HA 0.324 4.908 4.556 0.045 0.000 0.223 167 H C -0.490 174.866 175.328 0.047 0.000 1.400 167 H CA -0.300 55.769 56.048 0.035 0.000 1.153 167 H CB -0.307 29.469 29.762 0.023 0.000 2.234 167 H HN 0.194 nan 8.280 nan 0.000 0.541 168 T N 1.531 116.084 114.554 -0.002 0.000 2.913 168 T HA -0.036 4.339 4.350 0.042 0.000 0.297 168 T C 0.338 175.120 174.700 0.137 0.000 1.029 168 T CA 0.029 62.160 62.100 0.053 0.000 1.104 168 T CB 1.200 70.104 68.868 0.060 0.000 0.964 168 T HN 0.400 nan 8.240 nan 0.000 0.532 169 D N 2.577 123.093 120.400 0.194 0.000 2.348 169 D HA 0.054 4.719 4.640 0.042 0.000 0.259 169 D C 1.050 177.424 176.300 0.123 0.000 1.296 169 D CA -0.034 54.062 54.000 0.159 0.000 0.931 169 D CB 0.121 41.026 40.800 0.175 0.000 1.067 169 D HN 0.427 nan 8.370 nan 0.000 0.503 170 L N 2.568 123.838 121.223 0.079 0.000 2.376 170 L HA -0.056 4.309 4.340 0.042 0.000 0.219 170 L C 1.506 178.372 176.870 -0.006 0.000 1.133 170 L CA 0.401 55.271 54.840 0.050 0.000 0.816 170 L CB 0.007 42.094 42.059 0.045 0.000 0.933 170 L HN 0.282 nan 8.230 nan 0.000 0.449 171 D N -0.060 120.333 120.400 -0.013 0.000 2.137 171 D HA -0.161 4.504 4.640 0.042 0.000 0.202 171 D C 2.081 178.319 176.300 -0.103 0.000 0.970 171 D CA 1.054 55.028 54.000 -0.043 0.000 0.837 171 D CB 0.093 40.885 40.800 -0.013 0.000 0.981 171 D HN 0.183 nan 8.370 nan 0.000 0.475 172 M N 0.835 120.357 119.600 -0.129 0.000 2.175 172 M HA -0.050 4.455 4.480 0.042 0.000 0.264 172 M C 1.973 177.939 176.300 -0.556 0.000 1.063 172 M CA 0.958 56.087 55.300 -0.284 0.000 1.119 172 M CB -0.312 32.100 32.600 -0.312 0.000 1.377 172 M HN 0.023 nan 8.290 nan 0.000 0.415 173 L N -0.954 119.986 121.223 -0.472 0.000 1.990 173 L HA -0.262 4.103 4.340 0.042 0.000 0.213 173 L C 2.061 178.816 176.870 -0.191 0.000 1.072 173 L CA 2.108 56.775 54.840 -0.288 0.000 0.755 173 L CB -0.528 41.556 42.059 0.042 0.000 0.889 173 L HN 0.340 nan 8.230 nan 0.000 0.432 174 S N 0.025 115.635 115.700 -0.149 0.000 2.383 174 S HA -0.089 4.406 4.470 0.042 0.000 0.227 174 S C 2.054 176.534 174.600 -0.200 0.000 1.026 174 S CA 1.000 59.124 58.200 -0.128 0.000 0.981 174 S CB -0.411 62.735 63.200 -0.089 0.000 0.818 174 S HN 0.672 nan 8.310 nan 0.000 0.472 175 A N 0.669 123.313 122.820 -0.294 0.000 1.898 175 A HA 0.006 4.351 4.320 0.042 0.000 0.216 175 A C 2.281 179.514 177.584 -0.585 0.000 1.181 175 A CA 1.380 53.122 52.037 -0.490 0.000 0.620 175 A CB -0.787 17.807 19.000 -0.678 0.000 0.819 175 A HN 0.358 nan 8.150 nan 0.000 0.442 176 V N -0.439 119.202 119.914 -0.455 0.000 2.951 176 V HA 0.103 4.248 4.120 0.042 0.000 0.255 176 V C 1.459 177.473 176.094 -0.133 0.000 1.088 176 V CA 1.014 63.151 62.300 -0.272 0.000 1.109 176 V CB -0.159 31.600 31.823 -0.106 0.000 0.724 176 V HN 0.521 nan 8.190 nan 0.000 0.471 177 L N 0.831 121.978 121.223 -0.126 0.000 2.728 177 L HA 0.346 4.711 4.340 0.042 0.000 0.235 177 L C 0.710 177.536 176.870 -0.073 0.000 1.197 177 L CA 0.041 54.844 54.840 -0.062 0.000 0.992 177 L CB -0.606 41.437 42.059 -0.027 0.000 1.263 177 L HN 0.267 nan 8.230 nan 0.000 0.484 195 R N 0.169 120.685 120.500 0.027 0.000 2.373 195 R HA 0.697 5.062 4.340 0.042 0.000 0.221 195 R C 1.387 177.720 176.300 0.055 0.000 0.893 195 R CA 1.165 57.288 56.100 0.037 0.000 1.049 195 R CB -0.596 29.720 30.300 0.027 0.000 1.119 195 R HN 1.081 nan 8.270 nan 0.000 0.535 196 V N -3.218 116.730 119.914 0.057 0.000 2.850 196 V HA 0.981 5.126 4.120 0.042 0.000 0.315 196 V C -0.019 176.131 176.094 0.094 0.000 1.064 196 V CA -1.179 61.168 62.300 0.078 0.000 0.979 196 V CB 1.501 33.367 31.823 0.071 0.000 1.039 196 V HN 0.569 nan 8.190 nan 0.000 0.452 197 A N 2.491 125.394 122.820 0.139 0.000 2.566 197 A HA 0.747 5.092 4.320 0.042 0.000 0.292 197 A C -0.699 176.993 177.584 0.180 0.000 1.112 197 A CA -0.967 51.162 52.037 0.154 0.000 0.707 197 A CB 1.266 20.416 19.000 0.250 0.000 1.302 197 A HN 0.945 nan 8.150 nan 0.000 0.409 198 N N -0.481 118.299 118.700 0.133 0.000 2.508 198 N HA 0.379 5.144 4.740 0.042 0.000 0.285 198 N C 1.159 176.819 175.510 0.250 0.000 1.144 198 N CA -0.609 52.530 53.050 0.148 0.000 0.978 198 N CB 1.619 40.165 38.487 0.098 0.000 1.180 198 N HN 0.298 nan 8.380 nan 0.000 0.484 199 V N 0.674 120.728 119.914 0.233 0.000 2.380 199 V HA -0.267 3.879 4.120 0.042 0.000 0.251 199 V C 2.203 178.454 176.094 0.262 0.000 1.063 199 V CA 2.215 64.683 62.300 0.280 0.000 1.055 199 V CB -0.944 30.977 31.823 0.164 0.000 0.657 199 V HN 0.947 nan 8.190 nan 0.000 0.455 200 T N -3.198 111.451 114.554 0.158 0.000 3.163 200 T HA -0.109 4.266 4.350 0.042 0.000 0.260 200 T C 1.207 175.918 174.700 0.018 0.000 1.156 200 T CA 0.948 63.107 62.100 0.097 0.000 1.072 200 T CB -0.377 68.543 68.868 0.085 0.000 0.937 200 T HN 0.417 nan 8.240 nan 0.000 0.528 201 D N 0.168 120.532 120.400 -0.060 0.000 2.347 201 D HA 0.124 4.789 4.640 0.042 0.000 0.215 201 D C 0.806 176.802 176.300 -0.506 0.000 0.976 201 D CA 0.617 54.420 54.000 -0.328 0.000 0.884 201 D CB -0.037 40.444 40.800 -0.532 0.000 0.915 201 D HN 0.523 nan 8.370 nan 0.000 0.526 202 F N -0.379 119.588 119.950 0.028 0.000 2.577 202 F HA 0.096 4.647 4.527 0.039 0.000 0.276 202 F C 0.866 176.679 175.800 0.020 0.000 1.032 202 F CA -0.210 57.805 58.000 0.024 0.000 1.297 202 F CB 0.418 39.435 39.000 0.027 0.000 1.061 202 F HN -0.275 nan 8.300 nan 0.000 0.680 203 V N -2.093 117.946 119.914 0.209 0.000 2.925 203 V HA 0.515 4.660 4.120 0.042 0.000 0.311 203 V C -1.379 174.762 176.094 0.079 0.000 1.104 203 V CA -0.995 61.377 62.300 0.120 0.000 0.954 203 V CB 1.974 33.862 31.823 0.109 0.000 1.022 203 V HN -0.014 nan 8.190 nan 0.000 0.427 204 D N 3.130 123.559 120.400 0.049 0.000 2.402 204 D HA 0.499 5.164 4.640 0.042 0.000 0.235 204 D C -0.180 176.136 176.300 0.027 0.000 1.226 204 D CA 0.304 54.322 54.000 0.030 0.000 0.918 204 D CB 0.626 41.435 40.800 0.015 0.000 1.043 204 D HN 1.078 nan 8.370 nan 0.000 0.506 205 V N 0.836 120.770 119.914 0.034 0.000 3.049 205 V HA 0.744 4.889 4.120 0.042 0.000 0.309 205 V C 0.025 176.136 176.094 0.029 0.000 1.148 205 V CA -0.962 61.354 62.300 0.027 0.000 0.990 205 V CB 1.397 33.241 31.823 0.034 0.000 1.039 205 V HN 0.415 nan 8.190 nan 0.000 0.430 206 S N 2.719 118.427 115.700 0.013 0.000 2.672 206 S HA 0.522 5.017 4.470 0.042 0.000 0.276 206 S C 1.058 175.674 174.600 0.027 0.000 1.207 206 S CA -0.767 57.444 58.200 0.018 0.000 1.002 206 S CB 1.209 64.405 63.200 -0.007 0.000 0.998 206 S HN 0.750 nan 8.310 nan 0.000 0.542 207 I N 1.117 121.719 120.570 0.054 0.000 2.194 207 I HA -0.186 4.009 4.170 0.042 0.000 0.246 207 I C 1.716 177.795 176.117 -0.063 0.000 1.093 207 I CA 1.643 62.950 61.300 0.013 0.000 1.355 207 I CB -1.222 36.798 38.000 0.033 0.000 1.046 207 I HN 0.697 nan 8.210 nan 0.000 0.413 208 D N 0.635 120.997 120.400 -0.063 0.000 2.117 208 D HA -0.183 4.482 4.640 0.042 0.000 0.197 208 D C 2.120 178.350 176.300 -0.116 0.000 0.987 208 D CA 1.136 55.072 54.000 -0.106 0.000 0.829 208 D CB -0.172 40.582 40.800 -0.076 0.000 0.961 208 D HN 0.411 nan 8.370 nan 0.000 0.460 209 E N 0.056 120.213 120.200 -0.072 0.000 2.077 209 E HA -0.118 4.258 4.350 0.042 0.000 0.193 209 E C 2.277 178.830 176.600 -0.078 0.000 0.989 209 E CA 0.636 56.998 56.400 -0.063 0.000 0.800 209 E CB 0.102 29.784 29.700 -0.030 0.000 0.746 209 E HN 0.045 nan 8.360 nan 0.000 0.452 210 V N 1.080 120.951 119.914 -0.071 0.000 2.287 210 V HA -0.301 3.844 4.120 0.042 0.000 0.248 210 V C 2.423 178.409 176.094 -0.179 0.000 1.053 210 V CA 2.105 64.357 62.300 -0.079 0.000 1.027 210 V CB -0.535 31.265 31.823 -0.037 0.000 0.646 210 V HN 0.232 nan 8.190 nan 0.000 0.447 211 R N 0.255 120.578 120.500 -0.293 0.000 2.091 211 R HA -0.198 4.167 4.340 0.042 0.000 0.238 211 R C 2.200 178.192 176.300 -0.513 0.000 1.136 211 R CA 2.023 57.747 56.100 -0.627 0.000 0.959 211 R CB -0.277 29.584 30.300 -0.731 0.000 0.856 211 R HN 0.541 nan 8.270 nan 0.000 0.437 212 N N 0.417 118.941 118.700 -0.294 0.000 2.188 212 N HA -0.114 4.651 4.740 0.042 0.000 0.184 212 N C 1.548 176.994 175.510 -0.107 0.000 1.018 212 N CA 1.389 54.328 53.050 -0.186 0.000 0.858 212 N CB -0.331 38.084 38.487 -0.120 0.000 0.989 212 N HN 0.312 nan 8.380 nan 0.000 0.426 213 A N 1.242 124.009 122.820 -0.087 0.000 1.877 213 A HA -0.039 4.306 4.320 0.042 0.000 0.216 213 A C 2.374 179.965 177.584 0.012 0.000 1.186 213 A CA 0.876 52.897 52.037 -0.028 0.000 0.620 213 A CB -0.758 18.231 19.000 -0.018 0.000 0.822 213 A HN 0.198 nan 8.150 nan 0.000 0.443 214 L N -0.577 120.634 121.223 -0.020 0.000 2.046 214 L HA -0.200 4.165 4.340 0.042 0.000 0.208 214 L C 2.494 179.473 176.870 0.182 0.000 1.077 214 L CA 1.306 56.196 54.840 0.084 0.000 0.747 214 L CB -0.536 41.452 42.059 -0.118 0.000 0.896 214 L HN 0.385 nan 8.230 nan 0.000 0.432 215 I N -0.438 120.171 120.570 0.064 0.000 2.163 215 I HA -0.349 3.846 4.170 0.042 0.000 0.243 215 I C 2.856 179.086 176.117 0.188 0.000 1.085 215 I CA 1.473 62.851 61.300 0.131 0.000 1.347 215 I CB -0.299 37.720 38.000 0.032 0.000 1.044 215 I HN 0.237 nan 8.210 nan 0.000 0.408 216 R N 0.944 121.511 120.500 0.111 0.000 2.075 216 R HA -0.105 4.260 4.340 0.042 0.000 0.232 216 R C 2.330 178.695 176.300 0.108 0.000 1.126 216 R CA 1.572 57.730 56.100 0.097 0.000 0.963 216 R CB -0.555 29.773 30.300 0.046 0.000 0.858 216 R HN 0.384 nan 8.270 nan 0.000 0.435 217 G N -0.185 108.685 108.800 0.116 0.000 2.418 217 G HA2 -0.234 3.751 3.960 0.042 0.000 0.217 217 G HA3 -0.234 3.751 3.960 0.042 0.000 0.217 217 G C 1.103 176.029 174.900 0.044 0.000 1.158 217 G CA 0.481 45.618 45.100 0.062 0.000 0.771 217 G HN 0.274 nan 8.290 nan 0.000 0.545 218 F N 1.697 121.672 119.950 0.041 0.000 2.206 218 F HA 0.013 4.566 4.527 0.045 0.000 0.298 218 F C 3.065 178.969 175.800 0.173 0.000 1.090 218 F CA 1.315 59.367 58.000 0.088 0.000 1.323 218 F CB -0.186 38.861 39.000 0.078 0.000 1.028 218 F HN 0.075 nan 8.300 nan 0.000 0.492 219 S N -0.295 115.628 115.700 0.372 0.000 2.356 219 S HA -0.189 4.306 4.470 0.042 0.000 0.223 219 S C 1.906 176.524 174.600 0.030 0.000 1.032 219 S CA 1.462 59.803 58.200 0.234 0.000 1.005 219 S CB -0.356 62.976 63.200 0.219 0.000 0.867 219 S HN 0.434 nan 8.310 nan 0.000 0.449 220 E N 0.442 120.635 120.200 -0.012 0.000 2.072 220 E HA -0.083 4.293 4.350 0.042 0.000 0.191 220 E C 2.102 178.509 176.600 -0.322 0.000 0.985 220 E CA 1.425 57.756 56.400 -0.116 0.000 0.801 220 E CB -0.209 29.452 29.700 -0.065 0.000 0.750 220 E HN 0.394 nan 8.360 nan 0.000 0.452 221 T N 1.151 115.544 114.554 -0.268 0.000 2.857 221 T HA -0.005 4.370 4.350 0.042 0.000 0.266 221 T C 1.774 176.231 174.700 -0.405 0.000 1.048 221 T CA 0.685 62.580 62.100 -0.341 0.000 1.139 221 T CB 0.048 68.730 68.868 -0.310 0.000 0.874 221 T HN 0.075 nan 8.240 nan 0.000 0.455 222 L N 0.038 121.107 121.223 -0.255 0.000 2.567 222 L HA 0.181 4.546 4.340 0.042 0.000 0.225 222 L C 0.154 176.986 176.870 -0.063 0.000 1.119 222 L CA 0.147 54.922 54.840 -0.110 0.000 0.871 222 L CB -0.391 41.710 42.059 0.070 0.000 1.036 222 L HN 0.414 nan 8.230 nan 0.000 0.459 223 H N 0.026 119.087 119.070 -0.015 0.000 2.770 223 H HA -0.098 4.484 4.556 0.043 0.000 0.309 223 H C -0.139 175.137 175.328 -0.087 0.000 1.206 223 H CA 0.621 56.645 56.048 -0.039 0.000 1.147 223 H CB -1.944 27.797 29.762 -0.035 0.000 1.422 223 H HN 0.317 nan 8.280 nan 0.000 0.420 224 I N 0.914 121.430 120.570 -0.090 0.000 2.608 224 I HA 0.186 4.381 4.170 0.042 0.000 0.295 224 I C 0.168 176.070 176.117 -0.358 0.000 1.049 224 I CA -0.595 60.517 61.300 -0.314 0.000 1.063 224 I CB 2.220 39.830 38.000 -0.650 0.000 1.248 224 I HN -0.070 nan 8.210 nan 0.000 0.424 225 D N 6.381 126.598 120.400 -0.305 0.000 2.443 225 D HA 0.252 4.917 4.640 0.042 0.000 0.221 225 D C -0.781 175.398 176.300 -0.200 0.000 1.097 225 D CA -0.159 53.739 54.000 -0.169 0.000 0.865 225 D CB 0.920 41.682 40.800 -0.064 0.000 1.034 225 D HN 0.132 nan 8.370 nan 0.000 0.511 226 F N 2.944 122.934 119.950 0.067 0.000 2.439 226 F HA 0.154 4.708 4.527 0.046 0.000 0.356 226 F C 1.307 177.142 175.800 0.058 0.000 1.161 226 F CA -0.386 57.657 58.000 0.071 0.000 1.151 226 F CB 0.406 39.461 39.000 0.092 0.000 1.222 226 F HN -0.126 nan 8.300 nan 0.000 0.558 227 R N 2.171 122.779 120.500 0.180 0.000 2.428 227 R HA 0.212 4.577 4.340 0.042 0.000 0.294 227 R C 0.006 176.377 176.300 0.119 0.000 1.000 227 R CA -0.834 55.338 56.100 0.119 0.000 0.960 227 R CB 0.953 31.293 30.300 0.066 0.000 1.076 227 R HN 0.618 nan 8.270 nan 0.000 0.475 228 E N 1.447 121.700 120.200 0.088 0.000 2.452 228 E HA -0.076 4.299 4.350 0.042 0.000 0.261 228 E C -0.784 175.849 176.600 0.056 0.000 0.987 228 E CA 0.639 57.081 56.400 0.070 0.000 0.926 228 E CB 0.515 30.242 29.700 0.044 0.000 0.934 228 E HN 0.338 nan 8.360 nan 0.000 0.452 229 D N 1.330 121.761 120.400 0.052 0.000 2.596 229 D HA 0.317 4.983 4.640 0.042 0.000 0.262 229 D C -1.273 175.038 176.300 0.018 0.000 1.210 229 D CA -0.335 53.688 54.000 0.038 0.000 0.873 229 D CB 1.731 42.563 40.800 0.052 0.000 1.408 229 D HN 0.440 nan 8.370 nan 0.000 0.441 230 T N -1.433 113.126 114.554 0.008 0.000 2.952 230 T HA 0.662 5.038 4.350 0.042 0.000 0.286 230 T C 0.934 175.628 174.700 -0.010 0.000 1.024 230 T CA -0.898 61.196 62.100 -0.011 0.000 1.029 230 T CB 0.660 69.521 68.868 -0.012 0.000 1.094 230 T HN 0.430 nan 8.240 nan 0.000 0.515 231 I N 0.051 120.602 120.570 -0.031 0.000 2.779 231 I HA 0.441 4.636 4.170 0.042 0.000 0.285 231 I C 0.776 176.895 176.117 0.003 0.000 1.134 231 I CA -0.926 60.364 61.300 -0.016 0.000 1.398 231 I CB 0.375 38.353 38.000 -0.038 0.000 1.404 231 I HN 0.863 nan 8.210 nan 0.000 0.587 232 T N 0.391 114.954 114.554 0.014 0.000 2.849 232 T HA 0.241 4.617 4.350 0.042 0.000 0.284 232 T C 0.748 175.459 174.700 0.019 0.000 1.004 232 T CA -0.334 61.773 62.100 0.012 0.000 1.021 232 T CB 1.489 70.361 68.868 0.006 0.000 1.013 232 T HN 0.786 nan 8.240 nan 0.000 0.527 233 E N 0.160 120.368 120.200 0.013 0.000 2.118 233 E HA -0.164 4.211 4.350 0.042 0.000 0.195 233 E C 2.129 178.739 176.600 0.015 0.000 0.992 233 E CA 1.382 57.791 56.400 0.015 0.000 0.804 233 E CB -0.069 29.636 29.700 0.008 0.000 0.741 233 E HN 0.786 nan 8.360 nan 0.000 0.458 234 K N 1.015 121.421 120.400 0.010 0.000 2.026 234 K HA -0.219 4.126 4.320 0.042 0.000 0.208 234 K C 1.809 178.419 176.600 0.016 0.000 1.048 234 K CA 1.640 57.930 56.287 0.006 0.000 0.929 234 K CB 0.036 32.535 32.500 -0.002 0.000 0.713 234 K HN 0.052 nan 8.250 nan 0.000 0.439 235 E N 0.253 120.471 120.200 0.028 0.000 2.077 235 E HA -0.236 4.139 4.350 0.042 0.000 0.193 235 E C 1.982 178.629 176.600 0.078 0.000 0.989 235 E CA 1.549 57.980 56.400 0.051 0.000 0.800 235 E CB 0.001 29.738 29.700 0.061 0.000 0.746 235 E HN 0.366 nan 8.360 nan 0.000 0.452 236 E N 0.722 120.974 120.200 0.087 0.000 2.051 236 E HA -0.177 4.198 4.350 0.042 0.000 0.192 236 E C 2.011 178.634 176.600 0.038 0.000 0.991 236 E CA 1.906 58.377 56.400 0.119 0.000 0.799 236 E CB -0.179 29.582 29.700 0.102 0.000 0.748 236 E HN 0.184 nan 8.360 nan 0.000 0.449 237 S N 0.023 115.734 115.700 0.019 0.000 2.383 237 S HA -0.143 4.352 4.470 0.042 0.000 0.227 237 S C 2.012 176.602 174.600 -0.016 0.000 1.026 237 S CA 1.031 59.231 58.200 -0.001 0.000 0.981 237 S CB -0.549 62.651 63.200 0.000 0.000 0.818 237 S HN 0.315 nan 8.310 nan 0.000 0.472 238 L N 2.225 123.440 121.223 -0.014 0.000 2.056 238 L HA 0.211 4.576 4.340 0.042 0.000 0.207 238 L C 2.702 179.540 176.870 -0.055 0.000 1.078 238 L CA 1.646 56.469 54.840 -0.029 0.000 0.749 238 L CB -1.350 40.695 42.059 -0.024 0.000 0.901 238 L HN 0.353 nan 8.230 nan 0.000 0.433 239 A N -0.208 122.567 122.820 -0.076 0.000 1.908 239 A HA -0.222 4.123 4.320 0.042 0.000 0.218 239 A C 2.646 180.109 177.584 -0.201 0.000 1.181 239 A CA 2.542 54.460 52.037 -0.198 0.000 0.627 239 A CB -0.951 17.839 19.000 -0.351 0.000 0.818 239 A HN 0.473 nan 8.150 nan 0.000 0.445 240 R N 0.037 120.449 120.500 -0.147 0.000 2.081 240 R HA -0.124 4.241 4.340 0.042 0.000 0.235 240 R C 2.058 178.365 176.300 0.013 0.000 1.131 240 R CA 2.031 58.090 56.100 -0.069 0.000 0.960 240 R CB -1.311 28.960 30.300 -0.048 0.000 0.856 240 R HN 0.828 nan 8.270 nan 0.000 0.436 241 E N 0.385 120.576 120.200 -0.014 0.000 2.051 241 E HA -0.136 4.239 4.350 0.042 0.000 0.192 241 E C 2.168 178.757 176.600 -0.018 0.000 0.991 241 E CA 1.367 57.758 56.400 -0.014 0.000 0.799 241 E CB -0.162 29.523 29.700 -0.025 0.000 0.748 241 E HN 0.587 nan 8.360 nan 0.000 0.449 242 L N 0.068 121.281 121.223 -0.016 0.000 2.083 242 L HA -0.153 4.212 4.340 0.042 0.000 0.209 242 L C 2.514 179.432 176.870 0.079 0.000 1.083 242 L CA 1.040 55.885 54.840 0.008 0.000 0.752 242 L CB -0.474 41.608 42.059 0.037 0.000 0.899 242 L HN 0.229 nan 8.230 nan 0.000 0.433 243 F N 1.304 121.211 119.950 -0.072 0.000 2.084 243 F HA -0.206 4.344 4.527 0.038 0.000 0.296 243 F C 2.215 177.982 175.800 -0.055 0.000 1.111 243 F CA 1.680 59.645 58.000 -0.059 0.000 1.224 243 F CB -0.227 38.683 39.000 -0.150 0.000 0.991 243 F HN 0.068 nan 8.300 nan 0.000 0.471 244 D N 0.651 121.035 120.400 -0.027 0.000 2.104 244 D HA -0.181 4.484 4.640 0.042 0.000 0.194 244 D C 2.293 178.485 176.300 -0.180 0.000 0.994 244 D CA 2.378 56.307 54.000 -0.118 0.000 0.830 244 D CB -0.480 40.318 40.800 -0.004 0.000 0.959 244 D HN 0.446 nan 8.370 nan 0.000 0.452 245 K N 0.309 120.625 120.400 -0.140 0.000 2.356 245 K HA 0.104 4.449 4.320 0.042 0.000 0.195 245 K C 1.832 178.323 176.600 -0.181 0.000 1.037 245 K CA 0.894 57.103 56.287 -0.131 0.000 1.014 245 K CB 0.394 32.839 32.500 -0.092 0.000 0.815 245 K HN 0.155 nan 8.250 nan 0.000 0.507 246 K N -2.450 117.786 120.400 -0.275 0.000 2.755 246 K HA 0.223 4.568 4.320 0.042 0.000 0.214 246 K C 1.538 177.796 176.600 -0.570 0.000 1.572 246 K CA 0.054 56.079 56.287 -0.437 0.000 1.020 246 K CB 0.266 32.355 32.500 -0.686 0.000 1.905 246 K HN 0.125 nan 8.250 nan 0.000 0.467 247 Y N 1.881 121.826 120.300 -0.593 0.000 2.352 247 Y HA -0.145 4.429 4.550 0.041 0.000 0.292 247 Y C 2.354 178.063 175.900 -0.319 0.000 1.136 247 Y CA 1.666 59.484 58.100 -0.469 0.000 1.227 247 Y CB 0.083 38.401 38.460 -0.237 0.000 0.991 247 Y HN 0.243 nan 8.280 nan 0.000 0.545 248 S N -0.974 114.392 115.700 -0.557 0.000 2.561 248 S HA -0.034 4.461 4.470 0.042 0.000 0.225 248 S C 0.972 175.416 174.600 -0.260 0.000 0.977 248 S CA 0.274 58.073 58.200 -0.668 0.000 0.926 248 S CB -1.079 61.370 63.200 -1.251 0.000 0.769 248 S HN 0.340 nan 8.310 nan 0.000 0.533 249 T N -0.565 113.895 114.554 -0.157 0.000 2.909 249 T HA 0.438 4.813 4.350 0.042 0.000 0.286 249 T C 0.670 175.382 174.700 0.020 0.000 1.002 249 T CA -0.747 61.316 62.100 -0.061 0.000 1.074 249 T CB 1.246 70.084 68.868 -0.051 0.000 0.984 249 T HN -0.054 nan 8.240 nan 0.000 0.495 250 E N 1.496 121.699 120.200 0.004 0.000 2.150 250 E HA -0.091 4.284 4.350 0.042 0.000 0.193 250 E C 1.839 178.443 176.600 0.005 0.000 0.985 250 E CA 1.082 57.488 56.400 0.010 0.000 0.814 250 E CB -0.121 29.577 29.700 -0.004 0.000 0.752 250 E HN 0.804 nan 8.360 nan 0.000 0.466 251 E N 0.622 120.828 120.200 0.010 0.000 2.051 251 E HA -0.162 4.214 4.350 0.042 0.000 0.192 251 E C 1.725 178.324 176.600 -0.002 0.000 0.991 251 E CA 0.928 57.327 56.400 -0.003 0.000 0.799 251 E CB -0.538 29.166 29.700 0.007 0.000 0.748 251 E HN 0.403 nan 8.360 nan 0.000 0.449 252 W N 1.814 123.034 121.300 -0.133 0.000 2.354 252 W HA -0.205 4.476 4.660 0.034 0.000 0.315 252 W C 1.249 177.676 176.519 -0.155 0.000 1.206 252 W CA 1.906 59.147 57.345 -0.173 0.000 1.290 252 W CB -0.501 28.817 29.460 -0.238 0.000 1.152 252 W HN 0.082 nan 8.180 nan 0.000 0.489 253 N N -0.242 118.440 118.700 -0.031 0.000 2.135 253 N HA -0.162 4.603 4.740 0.042 0.000 0.186 253 N C 1.828 177.234 175.510 -0.174 0.000 1.027 253 N CA 1.897 54.884 53.050 -0.105 0.000 0.849 253 N CB -0.525 38.013 38.487 0.086 0.000 1.002 253 N HN -0.075 nan 8.380 nan 0.000 0.425 254 M N -0.609 118.923 119.600 -0.113 0.000 2.509 254 M HA 0.241 4.746 4.480 0.042 0.000 0.250 254 M C 0.805 177.022 176.300 -0.139 0.000 1.132 254 M CA 0.397 55.635 55.300 -0.104 0.000 1.080 254 M CB -0.472 32.094 32.600 -0.056 0.000 1.408 254 M HN 0.309 nan 8.290 nan 0.000 0.484 255 G N 1.611 110.303 108.800 -0.179 0.000 2.160 255 G HA2 -0.215 3.770 3.960 0.042 0.000 0.244 255 G HA3 -0.215 3.770 3.960 0.042 0.000 0.244 255 G C 0.267 175.098 174.900 -0.116 0.000 1.022 255 G CA -0.008 44.977 45.100 -0.191 0.000 0.741 255 G HN 0.413 nan 8.290 nan 0.000 0.508 256 L N 0.000 121.174 121.223 -0.081 0.000 2.949 256 L HA 0.000 4.365 4.340 0.042 0.000 0.249 256 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 256 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502