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 1vpx_1_H DATA FIRST_RESID 0 DATA SEQUENCE HMKIFLDTAN LEEIKKGVEW GIVDGVTTNP TLISKXXXXF KQRVKEICDL DATA SEQUENCE VKGPVSAEVV SLDYEGMVRE ARELAQISEY VVIKIPMTPD GIKAVKTLSA DATA SEQUENCE EGIKTNVTLV FSPAQAILAA KAGATYVSPF VGRMDDLSND GMRMLGEIVE DATA SEQUENCE IYNNYGFETE IIAASIRHPM HVVEAALMGV DIVTMPFAVL EKLFKHPMTD DATA SEQUENCE LGIERFMED 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.329 175.328 0.001 0.000 0.993 0 H CA 0.000 56.053 56.048 0.009 0.000 1.023 0 H CB 0.000 29.774 29.762 0.020 0.000 1.292 1 M N 3.248 122.864 119.600 0.027 0.000 2.238 1 M HA 0.178 4.670 4.480 0.021 0.000 0.350 1 M C -0.576 175.734 176.300 0.017 0.000 1.321 1 M CA -0.041 55.255 55.300 -0.007 0.000 1.097 1 M CB 0.206 32.772 32.600 -0.056 0.000 1.713 1 M HN 0.294 nan 8.290 nan 0.000 0.455 2 K N 5.881 126.264 120.400 -0.029 0.000 2.118 2 K HA 0.552 4.884 4.320 0.021 0.000 0.267 2 K C -0.809 175.728 176.600 -0.105 0.000 0.991 2 K CA -0.250 56.011 56.287 -0.042 0.000 0.916 2 K CB 1.115 33.524 32.500 -0.152 0.000 1.041 2 K HN 0.709 nan 8.250 nan 0.000 0.455 3 I N 3.280 123.859 120.570 0.016 0.000 2.389 3 I HA 0.274 4.457 4.170 0.021 0.000 0.288 3 I C -0.653 175.630 176.117 0.277 0.000 0.999 3 I CA -0.772 60.556 61.300 0.046 0.000 1.129 3 I CB 0.829 38.868 38.000 0.064 0.000 1.288 3 I HN 0.201 nan 8.210 nan 0.000 0.444 4 F N 5.765 125.711 119.950 -0.007 0.000 2.432 4 F HA 0.544 5.083 4.527 0.020 0.000 0.329 4 F C 0.149 175.952 175.800 0.005 0.000 1.076 4 F CA -1.365 56.625 58.000 -0.017 0.000 1.018 4 F CB 1.272 40.234 39.000 -0.064 0.000 1.201 4 F HN 0.133 nan 8.300 nan 0.000 0.489 5 L N 2.370 123.706 121.223 0.189 0.000 2.307 5 L HA 0.333 4.686 4.340 0.021 0.000 0.282 5 L C -0.238 176.684 176.870 0.086 0.000 1.051 5 L CA -0.712 54.213 54.840 0.142 0.000 0.804 5 L CB 0.926 43.076 42.059 0.151 0.000 1.197 5 L HN 0.392 nan 8.230 nan 0.000 0.431 6 D N 2.455 122.902 120.400 0.078 0.000 2.435 6 D HA 0.223 4.876 4.640 0.021 0.000 0.230 6 D C -0.010 176.319 176.300 0.050 0.000 1.215 6 D CA 0.401 54.428 54.000 0.045 0.000 0.947 6 D CB 1.075 41.891 40.800 0.027 0.000 1.048 6 D HN 0.455 nan 8.370 nan 0.000 0.512 7 T N -0.792 113.776 114.554 0.023 0.000 2.775 7 T HA 0.492 4.855 4.350 0.021 0.000 0.320 7 T C -0.921 173.764 174.700 -0.025 0.000 1.597 7 T CA -0.368 61.737 62.100 0.009 0.000 1.022 7 T CB 1.321 70.198 68.868 0.016 0.000 1.485 7 T HN 0.097 nan 8.240 nan 0.000 0.494 8 A N 2.279 125.078 122.820 -0.035 0.000 2.545 8 A HA 0.402 4.734 4.320 0.021 0.000 0.263 8 A C 0.465 178.006 177.584 -0.072 0.000 1.202 8 A CA -0.196 51.806 52.037 -0.058 0.000 0.959 8 A CB -0.050 18.924 19.000 -0.044 0.000 1.124 8 A HN 0.620 nan 8.150 nan 0.000 0.543 9 N N 1.179 119.830 118.700 -0.082 0.000 2.430 9 N HA 0.271 5.023 4.740 0.021 0.000 0.265 9 N C 0.665 176.092 175.510 -0.140 0.000 1.100 9 N CA -0.129 52.853 53.050 -0.113 0.000 0.961 9 N CB 0.786 39.188 38.487 -0.141 0.000 1.075 9 N HN 0.299 nan 8.380 nan 0.000 0.478 10 L N 2.744 123.890 121.223 -0.128 0.000 2.179 10 L HA -0.025 4.327 4.340 0.021 0.000 0.208 10 L C 1.667 178.441 176.870 -0.159 0.000 1.096 10 L CA 0.776 55.539 54.840 -0.128 0.000 0.779 10 L CB -0.063 41.934 42.059 -0.104 0.000 0.922 10 L HN 0.479 nan 8.230 nan 0.000 0.443 11 E N 0.428 120.517 120.200 -0.184 0.000 2.072 11 E HA -0.179 4.184 4.350 0.021 0.000 0.191 11 E C 2.084 178.492 176.600 -0.321 0.000 0.985 11 E CA 0.950 57.219 56.400 -0.218 0.000 0.801 11 E CB -0.018 29.563 29.700 -0.198 0.000 0.750 11 E HN 0.401 nan 8.360 nan 0.000 0.452 12 E N 0.065 120.003 120.200 -0.437 0.000 2.085 12 E HA -0.184 4.179 4.350 0.021 0.000 0.194 12 E C 2.066 178.498 176.600 -0.281 0.000 0.994 12 E CA 1.075 57.058 56.400 -0.695 0.000 0.801 12 E CB -0.174 29.073 29.700 -0.755 0.000 0.743 12 E HN 0.285 nan 8.360 nan 0.000 0.453 13 I N 0.724 121.188 120.570 -0.177 0.000 2.315 13 I HA -0.270 3.912 4.170 0.021 0.000 0.248 13 I C 2.624 178.674 176.117 -0.111 0.000 1.117 13 I CA 0.871 62.119 61.300 -0.088 0.000 1.404 13 I CB -0.213 37.731 38.000 -0.095 0.000 1.071 13 I HN -0.064 nan 8.210 nan 0.000 0.419 14 K N 1.148 121.453 120.400 -0.159 0.000 2.032 14 K HA -0.187 4.146 4.320 0.021 0.000 0.209 14 K C 2.083 178.537 176.600 -0.244 0.000 1.048 14 K CA 1.570 57.755 56.287 -0.170 0.000 0.927 14 K CB -0.347 32.055 32.500 -0.164 0.000 0.712 14 K HN 0.349 nan 8.250 nan 0.000 0.441 15 K N -0.971 119.221 120.400 -0.346 0.000 2.063 15 K HA -0.080 4.253 4.320 0.021 0.000 0.208 15 K C 2.386 178.545 176.600 -0.735 0.000 1.048 15 K CA 1.495 57.370 56.287 -0.686 0.000 0.928 15 K CB -0.685 31.379 32.500 -0.727 0.000 0.713 15 K HN 0.498 nan 8.250 nan 0.000 0.442 16 G N 0.880 109.573 108.800 -0.180 0.000 2.469 16 G HA2 -0.238 3.735 3.960 0.021 0.000 0.219 16 G HA3 -0.238 3.735 3.960 0.021 0.000 0.219 16 G C 1.537 176.522 174.900 0.142 0.000 1.150 16 G CA 1.050 46.267 45.100 0.195 0.000 0.763 16 G HN 0.134 nan 8.290 nan 0.000 0.561 17 V N 0.433 120.350 119.914 0.005 0.000 2.488 17 V HA -0.084 4.048 4.120 0.021 0.000 0.246 17 V C 2.546 178.642 176.094 0.004 0.000 1.046 17 V CA 1.788 64.095 62.300 0.012 0.000 1.053 17 V CB -0.473 31.327 31.823 -0.038 0.000 0.679 17 V HN 0.420 nan 8.190 nan 0.000 0.458 18 E N -0.538 119.604 120.200 -0.097 0.000 2.118 18 E HA -0.243 4.120 4.350 0.021 0.000 0.195 18 E C 2.038 178.672 176.600 0.057 0.000 0.992 18 E CA 1.618 57.961 56.400 -0.095 0.000 0.804 18 E CB -0.140 29.412 29.700 -0.246 0.000 0.741 18 E HN 0.676 nan 8.360 nan 0.000 0.458 19 W N -0.045 121.318 121.300 0.105 0.000 2.595 19 W HA 0.109 4.780 4.660 0.019 0.000 0.257 19 W C 1.407 177.996 176.519 0.116 0.000 1.267 19 W CA 1.194 58.626 57.345 0.145 0.000 1.300 19 W CB -0.472 29.137 29.460 0.248 0.000 1.120 19 W HN 0.188 nan 8.180 nan 0.000 0.618 20 G N 1.663 110.637 108.800 0.289 0.000 2.198 20 G HA2 -0.311 3.662 3.960 0.021 0.000 0.260 20 G HA3 -0.311 3.662 3.960 0.021 0.000 0.260 20 G C 0.624 175.639 174.900 0.192 0.000 1.025 20 G CA 0.463 45.677 45.100 0.190 0.000 0.769 20 G HN 0.505 nan 8.290 nan 0.000 0.507 21 I N -3.604 117.113 120.570 0.244 0.000 4.288 21 I HA 0.471 4.654 4.170 0.021 0.000 0.331 21 I C 0.095 176.325 176.117 0.188 0.000 1.322 21 I CA -0.198 61.217 61.300 0.193 0.000 1.149 21 I CB 0.643 38.738 38.000 0.159 0.000 1.112 21 I HN -0.063 nan 8.210 nan 0.000 0.403 22 V N 3.385 123.421 119.914 0.203 0.000 2.398 22 V HA 0.326 4.459 4.120 0.021 0.000 0.286 22 V C 0.087 176.267 176.094 0.144 0.000 1.026 22 V CA -0.264 62.147 62.300 0.186 0.000 0.868 22 V CB 1.548 33.482 31.823 0.184 0.000 0.982 22 V HN 0.195 nan 8.190 nan 0.000 0.443 23 D N 3.120 123.644 120.400 0.207 0.000 2.417 23 D HA 0.311 4.964 4.640 0.021 0.000 0.207 23 D C 0.751 177.086 176.300 0.059 0.000 1.075 23 D CA 0.867 54.986 54.000 0.199 0.000 0.851 23 D CB 1.790 42.788 40.800 0.331 0.000 0.976 23 D HN 0.721 nan 8.370 nan 0.000 0.505 24 G N -0.410 108.331 108.800 -0.098 0.000 2.489 24 G HA2 0.468 4.440 3.960 0.021 0.000 0.305 24 G HA3 0.468 4.440 3.960 0.021 0.000 0.305 24 G C -1.899 172.670 174.900 -0.552 0.000 1.311 24 G CA -0.421 44.260 45.100 -0.699 0.000 0.813 24 G HN -0.062 nan 8.290 nan 0.000 0.480 25 V N 0.263 119.799 119.914 -0.631 0.000 2.888 25 V HA 0.743 4.876 4.120 0.021 0.000 0.309 25 V C -0.190 175.739 176.094 -0.275 0.000 1.114 25 V CA -0.337 61.784 62.300 -0.299 0.000 0.940 25 V CB 2.155 33.860 31.823 -0.197 0.000 1.021 25 V HN 1.316 nan 8.190 nan 0.000 0.426 26 T N -0.137 114.358 114.554 -0.098 0.000 2.823 26 T HA 0.769 5.132 4.350 0.021 0.000 0.279 26 T C -0.422 174.263 174.700 -0.025 0.000 0.998 26 T CA -0.609 61.464 62.100 -0.046 0.000 0.994 26 T CB 1.857 70.740 68.868 0.025 0.000 0.960 26 T HN 0.626 nan 8.240 nan 0.000 0.448 27 T N 2.017 116.562 114.554 -0.015 0.000 2.887 27 T HA 0.789 5.152 4.350 0.021 0.000 0.292 27 T C -1.285 173.454 174.700 0.066 0.000 1.087 27 T CA -0.681 61.416 62.100 -0.005 0.000 1.009 27 T CB 1.397 70.219 68.868 -0.077 0.000 1.203 27 T HN 1.079 nan 8.240 nan 0.000 0.518 28 N N 0.273 119.032 118.700 0.099 0.000 3.046 28 N HA 0.457 5.210 4.740 0.021 0.000 0.243 28 N C -2.798 172.838 175.510 0.211 0.000 1.452 28 N CA -1.238 51.916 53.050 0.175 0.000 0.882 28 N CB 0.743 39.311 38.487 0.135 0.000 1.425 28 N HN 0.131 nan 8.380 nan 0.000 0.517 29 P HA -0.070 nan 4.420 nan 0.000 0.216 29 P C 0.882 178.259 177.300 0.128 0.000 1.153 29 P CA 2.013 65.244 63.100 0.217 0.000 0.844 29 P CB -0.151 31.604 31.700 0.091 0.000 0.787 30 T N -0.274 114.336 114.554 0.092 0.000 2.624 30 T HA -0.213 4.149 4.350 0.021 0.000 0.268 30 T C 1.850 176.586 174.700 0.060 0.000 1.041 30 T CA 1.353 63.493 62.100 0.068 0.000 1.159 30 T CB -1.495 67.411 68.868 0.064 0.000 0.863 30 T HN 0.030 nan 8.240 nan 0.000 0.434 31 L N 0.243 121.504 121.223 0.063 0.000 2.012 31 L HA -0.052 4.301 4.340 0.021 0.000 0.210 31 L C 2.773 179.664 176.870 0.034 0.000 1.073 31 L CA 1.362 56.227 54.840 0.043 0.000 0.748 31 L CB -0.662 41.420 42.059 0.038 0.000 0.891 31 L HN 0.247 nan 8.230 nan 0.000 0.431 32 I N -1.097 119.506 120.570 0.055 0.000 2.142 32 I HA -0.309 3.874 4.170 0.021 0.000 0.240 32 I C 2.742 178.889 176.117 0.049 0.000 1.078 32 I CA 1.219 62.549 61.300 0.050 0.000 1.343 32 I CB -0.379 37.683 38.000 0.103 0.000 1.046 32 I HN 0.133 nan 8.210 nan 0.000 0.405 33 S N 0.446 116.184 115.700 0.064 0.000 2.372 33 S HA -0.221 4.261 4.470 0.021 0.000 0.227 33 S C 1.544 176.160 174.600 0.027 0.000 1.044 33 S CA 1.768 59.996 58.200 0.045 0.000 1.050 33 S CB -0.587 62.639 63.200 0.044 0.000 0.901 33 S HN 0.483 nan 8.310 nan 0.000 0.447 40 K N 0.481 120.976 120.400 0.158 0.000 2.103 40 K HA -0.188 4.145 4.320 0.021 0.000 0.207 40 K C 1.583 178.155 176.600 -0.047 0.000 1.048 40 K CA 1.945 58.258 56.287 0.043 0.000 0.930 40 K CB -0.744 31.825 32.500 0.115 0.000 0.716 40 K HN 0.550 nan 8.250 nan 0.000 0.444 41 Q N 0.632 120.421 119.800 -0.018 0.000 2.020 41 Q HA -0.028 4.325 4.340 0.021 0.000 0.198 41 Q C 2.221 178.179 176.000 -0.069 0.000 0.974 41 Q CA 1.557 57.342 55.803 -0.030 0.000 0.829 41 Q CB -0.344 28.391 28.738 -0.006 0.000 0.894 41 Q HN 0.077 nan 8.270 nan 0.000 0.433 42 R N -0.186 120.259 120.500 -0.092 0.000 2.105 42 R HA -0.067 4.286 4.340 0.021 0.000 0.239 42 R C 2.137 178.335 176.300 -0.169 0.000 1.135 42 R CA 1.255 57.282 56.100 -0.120 0.000 0.967 42 R CB -0.968 29.259 30.300 -0.122 0.000 0.861 42 R HN 0.326 nan 8.270 nan 0.000 0.442 43 V N 0.563 120.329 119.914 -0.248 0.000 2.343 43 V HA -0.248 3.884 4.120 0.021 0.000 0.247 43 V C 2.608 178.622 176.094 -0.133 0.000 1.051 43 V CA 2.130 64.285 62.300 -0.241 0.000 1.036 43 V CB -0.560 31.065 31.823 -0.331 0.000 0.654 43 V HN 0.296 nan 8.190 nan 0.000 0.451 44 K N -0.239 120.104 120.400 -0.095 0.000 2.026 44 K HA -0.206 4.127 4.320 0.021 0.000 0.208 44 K C 2.082 178.653 176.600 -0.048 0.000 1.048 44 K CA 2.001 58.260 56.287 -0.048 0.000 0.929 44 K CB -0.493 31.989 32.500 -0.031 0.000 0.713 44 K HN 0.773 nan 8.250 nan 0.000 0.439 45 E N -0.250 119.911 120.200 -0.064 0.000 2.085 45 E HA -0.133 4.230 4.350 0.021 0.000 0.194 45 E C 2.169 178.720 176.600 -0.081 0.000 0.994 45 E CA 1.767 58.129 56.400 -0.064 0.000 0.801 45 E CB -0.295 29.366 29.700 -0.066 0.000 0.743 45 E HN 0.457 nan 8.360 nan 0.000 0.453 46 I N 0.682 121.191 120.570 -0.101 0.000 2.179 46 I HA -0.317 3.865 4.170 0.021 0.000 0.242 46 I C 2.495 178.532 176.117 -0.132 0.000 1.088 46 I CA 0.728 61.956 61.300 -0.120 0.000 1.357 46 I CB -0.216 37.701 38.000 -0.138 0.000 1.051 46 I HN 0.239 nan 8.210 nan 0.000 0.409 47 C N 0.490 119.728 119.300 -0.103 0.000 2.413 47 C HA -0.201 4.272 4.460 0.021 0.000 0.276 47 C C 2.468 177.387 174.990 -0.118 0.000 1.236 47 C CA 0.890 59.856 59.018 -0.085 0.000 1.735 47 C CB -1.015 26.767 27.740 0.069 0.000 2.031 47 C HN 0.525 nan 8.230 nan 0.000 0.474 48 D N 0.181 120.550 120.400 -0.052 0.000 2.178 48 D HA -0.100 4.553 4.640 0.021 0.000 0.201 48 D C 1.889 178.135 176.300 -0.089 0.000 0.980 48 D CA 1.023 54.999 54.000 -0.040 0.000 0.842 48 D CB -0.243 40.543 40.800 -0.022 0.000 0.948 48 D HN 0.340 nan 8.370 nan 0.000 0.472 49 L N 0.604 121.759 121.223 -0.113 0.000 2.084 49 L HA -0.088 4.265 4.340 0.021 0.000 0.202 49 L C 2.363 179.143 176.870 -0.149 0.000 1.074 49 L CA 1.129 55.900 54.840 -0.116 0.000 0.757 49 L CB -0.481 41.514 42.059 -0.108 0.000 0.918 49 L HN -0.091 nan 8.230 nan 0.000 0.444 50 V N -2.997 116.798 119.914 -0.198 0.000 2.788 50 V HA -0.002 4.130 4.120 0.021 0.000 0.251 50 V C 1.210 177.110 176.094 -0.324 0.000 1.068 50 V CA 0.503 62.670 62.300 -0.221 0.000 1.090 50 V CB -1.122 30.559 31.823 -0.237 0.000 0.710 50 V HN 0.501 nan 8.190 nan 0.000 0.467 51 K N 1.278 121.355 120.400 -0.538 0.000 3.278 51 K HA -0.124 4.208 4.320 0.021 0.000 0.270 51 K C 0.362 176.421 176.600 -0.901 0.000 0.955 51 K CA 0.534 56.240 56.287 -0.969 0.000 0.723 51 K CB -1.624 30.642 32.500 -0.390 0.000 1.382 51 K HN 0.942 nan 8.250 nan 0.000 0.461 52 G N -0.155 108.135 108.800 -0.850 0.000 2.600 52 G HA2 0.505 4.478 3.960 0.021 0.000 0.293 52 G HA3 0.505 4.478 3.960 0.021 0.000 0.293 52 G C -3.178 171.588 174.900 -0.223 0.000 1.408 52 G CA -1.146 43.758 45.100 -0.326 0.000 0.782 52 G HN -0.141 nan 8.290 nan 0.000 0.482 53 P HA 0.291 nan 4.420 nan 0.000 0.263 53 P C -0.451 176.605 177.300 -0.406 0.000 1.195 53 P CA -0.031 62.969 63.100 -0.167 0.000 0.762 53 P CB 1.086 32.706 31.700 -0.132 0.000 0.799 54 V N 4.177 123.964 119.914 -0.212 0.000 2.349 54 V HA 0.172 4.305 4.120 0.021 0.000 0.284 54 V C 0.313 176.322 176.094 -0.141 0.000 1.014 54 V CA -0.304 61.864 62.300 -0.221 0.000 0.826 54 V CB 1.498 33.228 31.823 -0.155 0.000 1.009 54 V HN 0.413 nan 8.190 nan 0.000 0.431 55 S N 3.927 119.534 115.700 -0.155 0.000 2.499 55 S HA 0.737 5.220 4.470 0.021 0.000 0.275 55 S C 0.204 174.788 174.600 -0.027 0.000 1.257 55 S CA -0.165 57.999 58.200 -0.061 0.000 1.050 55 S CB 1.014 64.188 63.200 -0.043 0.000 0.937 55 S HN 1.019 nan 8.310 nan 0.000 0.490 56 A N 3.363 126.198 122.820 0.025 0.000 2.422 56 A HA 0.654 4.987 4.320 0.021 0.000 0.302 56 A C -0.614 177.080 177.584 0.184 0.000 1.041 56 A CA -0.767 51.316 52.037 0.077 0.000 0.708 56 A CB 1.137 20.128 19.000 -0.014 0.000 1.257 56 A HN 0.685 nan 8.150 nan 0.000 0.414 57 E N 0.630 120.995 120.200 0.275 0.000 2.319 57 E HA 0.503 4.866 4.350 0.021 0.000 0.268 57 E C 0.073 176.779 176.600 0.178 0.000 1.050 57 E CA -0.304 56.214 56.400 0.196 0.000 0.878 57 E CB 1.247 31.038 29.700 0.151 0.000 1.066 57 E HN 0.747 nan 8.360 nan 0.000 0.406 58 V N 1.506 121.471 119.914 0.086 0.000 2.863 58 V HA 0.208 4.341 4.120 0.021 0.000 0.307 58 V C 0.989 177.064 176.094 -0.031 0.000 1.061 58 V CA -0.577 61.738 62.300 0.026 0.000 1.024 58 V CB 1.327 33.166 31.823 0.026 0.000 1.049 58 V HN 0.655 nan 8.190 nan 0.000 0.471 59 V N 0.727 120.597 119.914 -0.072 0.000 2.331 59 V HA -0.023 4.109 4.120 0.021 0.000 0.242 59 V C 1.589 177.657 176.094 -0.044 0.000 1.034 59 V CA 1.587 63.837 62.300 -0.084 0.000 1.027 59 V CB -0.307 31.450 31.823 -0.111 0.000 0.667 59 V HN 0.903 nan 8.190 nan 0.000 0.457 60 S N -0.624 115.055 115.700 -0.034 0.000 2.579 60 S HA 0.366 4.849 4.470 0.021 0.000 0.275 60 S C 0.617 175.213 174.600 -0.006 0.000 1.345 60 S CA -0.183 58.004 58.200 -0.022 0.000 1.031 60 S CB 0.858 64.042 63.200 -0.027 0.000 0.892 60 S HN 0.312 nan 8.310 nan 0.000 0.529 61 L N 1.200 122.424 121.223 0.002 0.000 2.781 61 L HA 0.232 4.585 4.340 0.021 0.000 0.245 61 L C 0.435 177.324 176.870 0.032 0.000 1.118 61 L CA -0.181 54.669 54.840 0.016 0.000 0.918 61 L CB 0.083 42.149 42.059 0.012 0.000 1.246 61 L HN 0.605 nan 8.230 nan 0.000 0.526 62 D N -0.956 119.460 120.400 0.027 0.000 2.313 62 D HA -0.108 4.545 4.640 0.021 0.000 0.247 62 D C 0.976 177.317 176.300 0.069 0.000 1.094 62 D CA -0.353 53.679 54.000 0.053 0.000 0.925 62 D CB 1.271 42.095 40.800 0.040 0.000 1.188 62 D HN 0.032 nan 8.370 nan 0.000 0.430 63 Y N 1.689 121.990 120.300 0.002 0.000 2.114 63 Y HA -0.271 4.291 4.550 0.021 0.000 0.282 63 Y C 1.779 177.682 175.900 0.005 0.000 1.165 63 Y CA 2.384 60.487 58.100 0.004 0.000 1.148 63 Y CB -0.164 38.298 38.460 0.003 0.000 0.972 63 Y HN 0.455 nan 8.280 nan 0.000 0.504 64 E N -0.076 119.990 120.200 -0.224 0.000 2.051 64 E HA -0.087 4.276 4.350 0.021 0.000 0.192 64 E C 2.537 179.009 176.600 -0.214 0.000 0.991 64 E CA 1.433 57.656 56.400 -0.295 0.000 0.799 64 E CB -0.999 28.650 29.700 -0.085 0.000 0.748 64 E HN 0.584 nan 8.360 nan 0.000 0.449 65 G N 0.486 109.218 108.800 -0.114 0.000 2.418 65 G HA2 -0.257 3.716 3.960 0.021 0.000 0.217 65 G HA3 -0.257 3.716 3.960 0.021 0.000 0.217 65 G C 1.581 176.431 174.900 -0.084 0.000 1.158 65 G CA 0.905 45.957 45.100 -0.079 0.000 0.771 65 G HN 0.093 nan 8.290 nan 0.000 0.545 66 M N -0.021 119.527 119.600 -0.086 0.000 2.117 66 M HA -0.066 4.427 4.480 0.021 0.000 0.262 66 M C 2.685 178.935 176.300 -0.084 0.000 1.065 66 M CA 0.987 56.252 55.300 -0.058 0.000 1.114 66 M CB -0.292 32.297 32.600 -0.018 0.000 1.361 66 M HN 0.129 nan 8.290 nan 0.000 0.408 67 V N 0.285 120.088 119.914 -0.185 0.000 2.307 67 V HA -0.283 3.849 4.120 0.021 0.000 0.245 67 V C 3.076 179.100 176.094 -0.117 0.000 1.045 67 V CA 2.434 64.625 62.300 -0.182 0.000 1.024 67 V CB -1.297 30.311 31.823 -0.357 0.000 0.651 67 V HN 0.560 nan 8.190 nan 0.000 0.449 68 R N 0.352 120.777 120.500 -0.125 0.000 2.094 68 R HA -0.281 4.072 4.340 0.021 0.000 0.239 68 R C 2.071 178.346 176.300 -0.042 0.000 1.137 68 R CA 2.339 58.395 56.100 -0.075 0.000 0.943 68 R CB -1.319 28.938 30.300 -0.071 0.000 0.850 68 R HN 0.722 nan 8.270 nan 0.000 0.433 69 E N -0.096 120.083 120.200 -0.036 0.000 2.106 69 E HA 0.036 4.398 4.350 0.021 0.000 0.192 69 E C 2.523 179.131 176.600 0.012 0.000 0.984 69 E CA 0.892 57.287 56.400 -0.009 0.000 0.806 69 E CB -0.202 29.492 29.700 -0.010 0.000 0.750 69 E HN 0.658 nan 8.360 nan 0.000 0.458 70 A N 1.506 124.329 122.820 0.005 0.000 1.908 70 A HA -0.226 4.107 4.320 0.021 0.000 0.218 70 A C 2.068 179.664 177.584 0.020 0.000 1.181 70 A CA 1.501 53.552 52.037 0.023 0.000 0.627 70 A CB -0.398 18.613 19.000 0.018 0.000 0.818 70 A HN 0.072 nan 8.150 nan 0.000 0.445 71 R N -0.610 119.892 120.500 0.003 0.000 2.096 71 R HA -0.147 4.206 4.340 0.021 0.000 0.235 71 R C 2.303 178.608 176.300 0.009 0.000 1.127 71 R CA 1.563 57.664 56.100 0.002 0.000 0.968 71 R CB -0.252 30.042 30.300 -0.010 0.000 0.861 71 R HN 0.865 nan 8.270 nan 0.000 0.440 72 E N 1.053 121.260 120.200 0.012 0.000 2.047 72 E HA -0.178 4.185 4.350 0.021 0.000 0.191 72 E C 1.891 178.512 176.600 0.035 0.000 0.987 72 E CA 1.015 57.427 56.400 0.020 0.000 0.799 72 E CB -0.174 29.538 29.700 0.020 0.000 0.752 72 E HN 0.255 nan 8.360 nan 0.000 0.449 73 L N 0.541 121.794 121.223 0.051 0.000 2.046 73 L HA -0.134 4.219 4.340 0.021 0.000 0.208 73 L C 2.714 179.607 176.870 0.039 0.000 1.077 73 L CA 1.072 55.951 54.840 0.065 0.000 0.747 73 L CB -0.487 41.630 42.059 0.096 0.000 0.896 73 L HN 0.343 nan 8.230 nan 0.000 0.432 74 A N -0.950 121.889 122.820 0.032 0.000 1.972 74 A HA -0.216 4.117 4.320 0.021 0.000 0.219 74 A C 2.125 179.714 177.584 0.007 0.000 1.169 74 A CA 1.148 53.198 52.037 0.021 0.000 0.635 74 A CB -0.320 18.691 19.000 0.020 0.000 0.810 74 A HN 0.418 nan 8.150 nan 0.000 0.446 75 Q N -0.318 119.487 119.800 0.008 0.000 2.291 75 Q HA -0.101 4.252 4.340 0.021 0.000 0.206 75 Q C 1.939 177.939 176.000 -0.000 0.000 0.976 75 Q CA 1.024 56.828 55.803 0.001 0.000 0.875 75 Q CB -0.445 28.296 28.738 0.005 0.000 0.927 75 Q HN 0.816 nan 8.270 nan 0.000 0.450 76 I N -0.342 120.232 120.570 0.006 0.000 2.226 76 I HA -0.148 4.034 4.170 0.021 0.000 0.245 76 I C 1.130 177.248 176.117 0.001 0.000 1.100 76 I CA 0.655 61.957 61.300 0.004 0.000 1.374 76 I CB 0.173 38.174 38.000 0.002 0.000 1.057 76 I HN -0.031 nan 8.210 nan 0.000 0.413 77 S N -1.508 114.190 115.700 -0.003 0.000 2.586 77 S HA 0.366 4.849 4.470 0.021 0.000 0.277 77 S C 0.386 174.948 174.600 -0.064 0.000 1.131 77 S CA 0.055 58.247 58.200 -0.014 0.000 0.848 77 S CB 1.204 64.440 63.200 0.060 0.000 1.091 77 S HN 0.166 nan 8.310 nan 0.000 0.453 78 E N 1.524 121.612 120.200 -0.187 0.000 2.265 78 E HA -0.057 4.306 4.350 0.021 0.000 0.196 78 E C 0.902 177.344 176.600 -0.264 0.000 0.996 78 E CA 1.831 58.074 56.400 -0.262 0.000 0.832 78 E CB -0.799 28.678 29.700 -0.370 0.000 0.756 78 E HN 0.729 nan 8.360 nan 0.000 0.491 79 Y N -0.375 119.920 120.300 -0.009 0.000 2.519 79 Y HA 0.218 4.781 4.550 0.022 0.000 0.287 79 Y C 1.150 177.033 175.900 -0.028 0.000 1.128 79 Y CA -0.546 57.543 58.100 -0.019 0.000 1.282 79 Y CB -0.118 38.314 38.460 -0.046 0.000 1.027 79 Y HN 0.032 nan 8.280 nan 0.000 0.551 80 V N 1.799 121.772 119.914 0.099 0.000 2.585 80 V HA 0.052 4.185 4.120 0.021 0.000 0.296 80 V C 0.153 176.286 176.094 0.065 0.000 1.035 80 V CA -0.420 61.911 62.300 0.051 0.000 1.084 80 V CB 0.612 32.452 31.823 0.028 0.000 0.953 80 V HN -0.143 nan 8.190 nan 0.000 0.483 81 V N 6.124 126.073 119.914 0.057 0.000 2.495 81 V HA 0.449 4.582 4.120 0.021 0.000 0.298 81 V C -0.129 176.016 176.094 0.085 0.000 1.031 81 V CA -0.762 61.598 62.300 0.100 0.000 0.871 81 V CB 1.925 33.820 31.823 0.120 0.000 0.988 81 V HN 0.559 nan 8.190 nan 0.000 0.432 82 I N 4.069 124.701 120.570 0.102 0.000 2.325 82 I HA 0.314 4.497 4.170 0.021 0.000 0.291 82 I C 0.559 176.740 176.117 0.106 0.000 1.019 82 I CA -0.435 60.922 61.300 0.096 0.000 1.302 82 I CB 0.827 38.877 38.000 0.083 0.000 1.401 82 I HN 0.576 nan 8.210 nan 0.000 0.485 83 K N 6.896 127.359 120.400 0.105 0.000 2.349 83 K HA 0.477 4.810 4.320 0.021 0.000 0.288 83 K C -0.549 176.108 176.600 0.095 0.000 1.058 83 K CA -0.132 56.219 56.287 0.108 0.000 0.953 83 K CB 0.935 33.503 32.500 0.114 0.000 0.997 83 K HN 0.466 nan 8.250 nan 0.000 0.477 84 I N 6.301 126.925 120.570 0.090 0.000 2.436 84 I HA 0.260 4.443 4.170 0.021 0.000 0.289 84 I C -2.088 174.065 176.117 0.061 0.000 1.010 84 I CA -2.645 58.698 61.300 0.073 0.000 1.098 84 I CB 2.153 40.198 38.000 0.076 0.000 1.266 84 I HN 0.422 nan 8.210 nan 0.000 0.434 85 P HA 0.022 nan 4.420 nan 0.000 0.271 85 P C -0.506 176.809 177.300 0.025 0.000 1.218 85 P CA -0.510 62.605 63.100 0.025 0.000 0.780 85 P CB 0.792 32.504 31.700 0.020 0.000 0.901 86 M N 4.056 123.663 119.600 0.011 0.000 2.685 86 M HA 0.150 4.643 4.480 0.021 0.000 0.316 86 M C -0.639 175.673 176.300 0.020 0.000 1.523 86 M CA 0.552 55.862 55.300 0.017 0.000 1.472 86 M CB -1.678 30.929 32.600 0.012 0.000 1.525 86 M HN 0.412 nan 8.290 nan 0.000 0.471 87 T N 2.638 117.205 114.554 0.022 0.000 2.864 87 T HA 0.627 4.990 4.350 0.021 0.000 0.299 87 T C -2.431 172.279 174.700 0.017 0.000 1.166 87 T CA -1.482 60.630 62.100 0.019 0.000 1.007 87 T CB 1.264 70.146 68.868 0.023 0.000 1.219 87 T HN 0.191 nan 8.240 nan 0.000 0.506 88 P HA -0.083 nan 4.420 nan 0.000 0.214 88 P C 0.718 178.020 177.300 0.002 0.000 1.163 88 P CA 1.327 64.426 63.100 -0.003 0.000 0.889 88 P CB -0.105 31.589 31.700 -0.009 0.000 0.790 89 D N -1.177 119.239 120.400 0.027 0.000 2.144 89 D HA -0.090 4.563 4.640 0.021 0.000 0.199 89 D C 2.225 178.596 176.300 0.118 0.000 0.984 89 D CA 1.557 55.602 54.000 0.074 0.000 0.834 89 D CB -1.086 39.783 40.800 0.115 0.000 0.955 89 D HN 0.132 nan 8.370 nan 0.000 0.465 90 G N 0.728 109.576 108.800 0.081 0.000 2.440 90 G HA2 -0.220 3.753 3.960 0.021 0.000 0.218 90 G HA3 -0.220 3.753 3.960 0.021 0.000 0.218 90 G C 1.482 176.428 174.900 0.076 0.000 1.154 90 G CA 0.299 45.447 45.100 0.081 0.000 0.767 90 G HN 0.162 nan 8.290 nan 0.000 0.552 91 I N 0.756 121.352 120.570 0.044 0.000 2.353 91 I HA -0.034 4.149 4.170 0.021 0.000 0.248 91 I C 2.517 178.645 176.117 0.018 0.000 1.119 91 I CA 1.041 62.355 61.300 0.023 0.000 1.417 91 I CB -0.770 37.228 38.000 -0.002 0.000 1.078 91 I HN 0.210 nan 8.210 nan 0.000 0.421 92 K N 1.001 121.398 120.400 -0.004 0.000 2.032 92 K HA -0.178 4.155 4.320 0.021 0.000 0.209 92 K C 2.190 178.860 176.600 0.117 0.000 1.048 92 K CA 1.662 57.899 56.287 -0.084 0.000 0.927 92 K CB 0.009 32.318 32.500 -0.318 0.000 0.712 92 K HN 0.254 nan 8.250 nan 0.000 0.441 93 A N 0.455 123.456 122.820 0.302 0.000 1.902 93 A HA -0.125 4.208 4.320 0.021 0.000 0.217 93 A C 2.230 179.922 177.584 0.180 0.000 1.181 93 A CA 1.631 53.874 52.037 0.343 0.000 0.623 93 A CB -0.648 18.478 19.000 0.210 0.000 0.818 93 A HN 0.168 nan 8.150 nan 0.000 0.443 94 V N 0.477 120.460 119.914 0.115 0.000 2.343 94 V HA -0.254 3.879 4.120 0.021 0.000 0.247 94 V C 2.644 178.776 176.094 0.063 0.000 1.051 94 V CA 2.232 64.577 62.300 0.075 0.000 1.036 94 V CB -0.610 31.244 31.823 0.052 0.000 0.654 94 V HN 0.500 nan 8.190 nan 0.000 0.451 95 K N 0.136 120.568 120.400 0.054 0.000 2.044 95 K HA -0.196 4.137 4.320 0.021 0.000 0.210 95 K C 2.195 178.831 176.600 0.059 0.000 1.049 95 K CA 2.363 58.672 56.287 0.036 0.000 0.927 95 K CB -0.695 31.811 32.500 0.009 0.000 0.713 95 K HN 0.539 nan 8.250 nan 0.000 0.443 96 T N 1.976 116.596 114.554 0.111 0.000 2.737 96 T HA -0.064 4.299 4.350 0.021 0.000 0.265 96 T C 2.037 176.786 174.700 0.082 0.000 1.038 96 T CA 1.225 63.400 62.100 0.126 0.000 1.144 96 T CB -0.128 68.887 68.868 0.244 0.000 0.866 96 T HN 0.142 nan 8.240 nan 0.000 0.434 97 L N 0.872 122.143 121.223 0.079 0.000 2.093 97 L HA -0.077 4.276 4.340 0.021 0.000 0.208 97 L C 2.868 179.764 176.870 0.043 0.000 1.085 97 L CA 0.902 55.774 54.840 0.053 0.000 0.755 97 L CB -0.607 41.484 42.059 0.054 0.000 0.904 97 L HN 0.217 nan 8.230 nan 0.000 0.435 98 S N 0.166 115.891 115.700 0.042 0.000 2.370 98 S HA -0.202 4.280 4.470 0.021 0.000 0.226 98 S C 2.205 176.819 174.600 0.023 0.000 1.033 98 S CA 1.264 59.481 58.200 0.029 0.000 1.011 98 S CB -0.369 62.844 63.200 0.022 0.000 0.852 98 S HN 0.506 nan 8.310 nan 0.000 0.457 99 A N 1.341 124.177 122.820 0.027 0.000 2.019 99 A HA -0.114 4.219 4.320 0.021 0.000 0.219 99 A C 1.755 179.351 177.584 0.020 0.000 1.164 99 A CA 1.195 53.245 52.037 0.023 0.000 0.644 99 A CB -0.353 18.664 19.000 0.027 0.000 0.805 99 A HN 0.585 nan 8.150 nan 0.000 0.449 100 E N -1.375 118.838 120.200 0.023 0.000 2.465 100 E HA 0.307 4.669 4.350 0.021 0.000 0.191 100 E C 0.958 177.566 176.600 0.014 0.000 1.053 100 E CA 0.170 56.580 56.400 0.018 0.000 0.869 100 E CB -0.047 29.664 29.700 0.018 0.000 0.977 100 E HN 0.681 nan 8.360 nan 0.000 0.483 101 G N 1.900 110.709 108.800 0.015 0.000 2.160 101 G HA2 -0.298 3.675 3.960 0.021 0.000 0.251 101 G HA3 -0.298 3.675 3.960 0.021 0.000 0.251 101 G C 0.153 175.063 174.900 0.017 0.000 1.008 101 G CA -0.005 45.102 45.100 0.012 0.000 0.724 101 G HN 0.275 nan 8.290 nan 0.000 0.514 102 I N 0.610 121.195 120.570 0.025 0.000 2.331 102 I HA 0.276 4.459 4.170 0.021 0.000 0.292 102 I C 0.752 176.899 176.117 0.051 0.000 0.998 102 I CA -0.604 60.716 61.300 0.035 0.000 1.267 102 I CB 1.159 39.178 38.000 0.033 0.000 1.386 102 I HN -0.033 nan 8.210 nan 0.000 0.476 103 K N 4.417 124.858 120.400 0.069 0.000 2.270 103 K HA 0.383 4.716 4.320 0.021 0.000 0.276 103 K C -0.101 176.579 176.600 0.134 0.000 1.023 103 K CA -0.249 56.101 56.287 0.104 0.000 0.955 103 K CB 1.054 33.644 32.500 0.149 0.000 0.975 103 K HN 0.666 nan 8.250 nan 0.000 0.471 104 T N -0.747 113.901 114.554 0.157 0.000 2.900 104 T HA 0.348 4.711 4.350 0.021 0.000 0.295 104 T C -0.857 173.995 174.700 0.253 0.000 1.044 104 T CA -1.067 61.131 62.100 0.165 0.000 0.995 104 T CB 1.506 70.440 68.868 0.111 0.000 1.072 104 T HN 0.401 nan 8.240 nan 0.000 0.473 105 N N 1.595 120.426 118.700 0.219 0.000 2.531 105 N HA 0.382 5.135 4.740 0.021 0.000 0.268 105 N C -1.234 174.372 175.510 0.160 0.000 1.023 105 N CA -0.590 52.602 53.050 0.236 0.000 0.896 105 N CB 1.446 40.044 38.487 0.185 0.000 1.233 105 N HN 0.604 nan 8.380 nan 0.000 0.512 106 V N 2.491 122.493 119.914 0.146 0.000 2.455 106 V HA 0.361 4.494 4.120 0.021 0.000 0.273 106 V C 0.922 177.073 176.094 0.095 0.000 1.045 106 V CA -0.102 62.258 62.300 0.100 0.000 0.976 106 V CB 0.847 32.714 31.823 0.073 0.000 0.993 106 V HN 0.650 nan 8.190 nan 0.000 0.475 107 T N 4.363 118.961 114.554 0.074 0.000 2.927 107 T HA 0.630 4.993 4.350 0.021 0.000 0.286 107 T C 0.087 174.728 174.700 -0.099 0.000 1.040 107 T CA -0.561 61.588 62.100 0.081 0.000 1.010 107 T CB 0.651 69.618 68.868 0.164 0.000 1.177 107 T HN 0.624 nan 8.240 nan 0.000 0.546 108 L N 0.777 121.740 121.223 -0.435 0.000 3.597 108 L HA -0.112 4.241 4.340 0.021 0.000 0.440 108 L C -0.480 176.164 176.870 -0.377 0.000 1.277 108 L CA -0.220 54.220 54.840 -0.667 0.000 0.852 108 L CB -1.822 40.078 42.059 -0.265 0.000 1.708 108 L HN 0.260 nan 8.230 nan 0.000 0.885 109 V N 0.594 120.223 119.914 -0.474 0.000 2.370 109 V HA 0.303 4.436 4.120 0.021 0.000 0.279 109 V C 0.570 176.345 176.094 -0.531 0.000 1.029 109 V CA 0.226 62.365 62.300 -0.267 0.000 0.870 109 V CB 1.377 33.131 31.823 -0.114 0.000 0.984 109 V HN 0.296 nan 8.190 nan 0.000 0.451 110 F N 2.272 122.210 119.950 -0.019 0.000 2.798 110 F HA 0.318 4.856 4.527 0.019 0.000 0.328 110 F C 0.899 176.703 175.800 0.006 0.000 1.098 110 F CA -0.016 57.984 58.000 0.001 0.000 1.172 110 F CB 0.927 39.916 39.000 -0.019 0.000 1.072 110 F HN 0.519 nan 8.300 nan 0.000 0.555 111 S N -0.833 114.939 115.700 0.121 0.000 2.541 111 S HA 0.463 4.946 4.470 0.021 0.000 0.271 111 S C -2.562 172.068 174.600 0.049 0.000 1.133 111 S CA -1.299 56.952 58.200 0.086 0.000 0.876 111 S CB 1.987 65.242 63.200 0.091 0.000 1.105 111 S HN -0.213 nan 8.310 nan 0.000 0.470 112 P HA 0.039 nan 4.420 nan 0.000 0.218 112 P C 1.530 178.870 177.300 0.068 0.000 1.149 112 P CA 1.754 64.886 63.100 0.053 0.000 0.817 112 P CB -0.131 31.609 31.700 0.066 0.000 0.785 113 A N -0.126 122.730 122.820 0.059 0.000 1.902 113 A HA -0.264 4.069 4.320 0.021 0.000 0.217 113 A C 2.304 179.909 177.584 0.035 0.000 1.181 113 A CA 1.604 53.670 52.037 0.049 0.000 0.623 113 A CB -1.364 17.661 19.000 0.042 0.000 0.818 113 A HN 0.169 nan 8.150 nan 0.000 0.443 114 Q N -0.747 119.075 119.800 0.036 0.000 2.061 114 Q HA -0.162 4.190 4.340 0.021 0.000 0.204 114 Q C 2.453 178.466 176.000 0.021 0.000 0.984 114 Q CA 1.478 57.296 55.803 0.026 0.000 0.846 114 Q CB -0.414 28.345 28.738 0.035 0.000 0.902 114 Q HN 0.694 nan 8.270 nan 0.000 0.421 115 A N 0.809 123.649 122.820 0.034 0.000 1.940 115 A HA -0.203 4.130 4.320 0.021 0.000 0.219 115 A C 2.012 179.658 177.584 0.104 0.000 1.176 115 A CA 1.267 53.346 52.037 0.069 0.000 0.631 115 A CB -0.666 18.349 19.000 0.023 0.000 0.814 115 A HN 0.323 nan 8.150 nan 0.000 0.446 116 I N -0.251 120.351 120.570 0.052 0.000 2.142 116 I HA -0.274 3.909 4.170 0.021 0.000 0.240 116 I C 2.369 178.368 176.117 -0.196 0.000 1.078 116 I CA 1.259 62.505 61.300 -0.089 0.000 1.343 116 I CB -0.352 37.646 38.000 -0.004 0.000 1.046 116 I HN 0.305 nan 8.210 nan 0.000 0.405 117 L N 0.403 121.571 121.223 -0.091 0.000 2.042 117 L HA -0.224 4.128 4.340 0.021 0.000 0.210 117 L C 2.874 179.683 176.870 -0.102 0.000 1.076 117 L CA 1.329 56.116 54.840 -0.088 0.000 0.749 117 L CB -0.953 41.081 42.059 -0.041 0.000 0.893 117 L HN 0.267 nan 8.230 nan 0.000 0.432 118 A N 0.399 123.176 122.820 -0.070 0.000 1.865 118 A HA -0.207 4.126 4.320 0.021 0.000 0.217 118 A C 2.588 180.100 177.584 -0.121 0.000 1.191 118 A CA 1.997 54.006 52.037 -0.045 0.000 0.623 118 A CB -0.813 18.201 19.000 0.023 0.000 0.826 118 A HN 0.401 nan 8.150 nan 0.000 0.444 119 A N -0.298 122.363 122.820 -0.265 0.000 1.883 119 A HA -0.196 4.136 4.320 0.021 0.000 0.217 119 A C 2.122 179.443 177.584 -0.439 0.000 1.186 119 A CA 1.935 53.650 52.037 -0.538 0.000 0.624 119 A CB -0.492 17.640 19.000 -1.447 0.000 0.822 119 A HN 0.557 nan 8.150 nan 0.000 0.444 120 K N -0.432 119.718 120.400 -0.418 0.000 2.148 120 K HA -0.005 4.328 4.320 0.021 0.000 0.204 120 K C 2.075 178.616 176.600 -0.098 0.000 1.050 120 K CA 0.964 57.136 56.287 -0.192 0.000 0.942 120 K CB -0.264 32.150 32.500 -0.142 0.000 0.724 120 K HN 0.447 nan 8.250 nan 0.000 0.446 121 A N 0.467 123.230 122.820 -0.094 0.000 2.119 121 A HA 0.074 4.407 4.320 0.021 0.000 0.217 121 A C 1.403 178.968 177.584 -0.031 0.000 1.153 121 A CA 1.183 53.191 52.037 -0.048 0.000 0.692 121 A CB -0.300 18.680 19.000 -0.033 0.000 0.799 121 A HN 0.432 nan 8.150 nan 0.000 0.458 122 G N -2.215 106.555 108.800 -0.049 0.000 2.135 122 G HA2 0.199 4.172 3.960 0.021 0.000 0.183 122 G HA3 0.199 4.172 3.960 0.021 0.000 0.183 122 G C 0.304 175.193 174.900 -0.019 0.000 1.004 122 G CA 0.101 45.184 45.100 -0.029 0.000 0.677 122 G HN 1.518 nan 8.290 nan 0.000 0.512 123 A N 0.273 123.083 122.820 -0.018 0.000 2.531 123 A HA 0.575 4.908 4.320 0.021 0.000 0.236 123 A C 1.826 179.405 177.584 -0.009 0.000 1.062 123 A CA 1.606 53.655 52.037 0.019 0.000 0.760 123 A CB 0.185 19.213 19.000 0.047 0.000 0.995 123 A HN 1.602 nan 8.150 nan 0.000 0.501 124 T N -0.028 114.519 114.554 -0.011 0.000 2.857 124 T HA 0.090 4.453 4.350 0.021 0.000 0.266 124 T C 0.311 174.765 174.700 -0.410 0.000 1.048 124 T CA 1.181 63.155 62.100 -0.210 0.000 1.139 124 T CB -0.357 68.381 68.868 -0.217 0.000 0.874 124 T HN 0.541 nan 8.240 nan 0.000 0.455 125 Y N -0.669 119.694 120.300 0.105 0.000 2.576 125 Y HA 0.716 5.279 4.550 0.022 0.000 0.346 125 Y C -0.599 175.362 175.900 0.101 0.000 1.018 125 Y CA -1.545 56.623 58.100 0.114 0.000 1.050 125 Y CB 2.108 40.644 38.460 0.127 0.000 1.280 125 Y HN -0.027 nan 8.280 nan 0.000 0.474 126 V N 1.097 121.165 119.914 0.257 0.000 2.735 126 V HA 0.662 4.794 4.120 0.021 0.000 0.310 126 V C -1.085 175.066 176.094 0.095 0.000 1.061 126 V CA -0.432 61.957 62.300 0.147 0.000 0.913 126 V CB 2.048 33.936 31.823 0.108 0.000 1.005 126 V HN 0.791 nan 8.190 nan 0.000 0.428 127 S N 7.710 123.459 115.700 0.083 0.000 2.406 127 S HA 0.475 4.958 4.470 0.021 0.000 0.224 127 S C -2.835 171.822 174.600 0.096 0.000 1.426 127 S CA -0.954 57.288 58.200 0.070 0.000 1.179 127 S CB 1.196 64.474 63.200 0.130 0.000 1.042 127 S HN 0.696 nan 8.310 nan 0.000 0.479 128 P HA 0.261 nan 4.420 nan 0.000 0.276 128 P C -0.791 176.485 177.300 -0.040 0.000 1.230 128 P CA -0.423 62.637 63.100 -0.068 0.000 0.776 128 P CB 0.191 31.820 31.700 -0.118 0.000 0.888 129 F N 2.857 122.494 119.950 -0.520 0.000 2.406 129 F HA 0.069 4.606 4.527 0.017 0.000 0.358 129 F C 1.533 177.202 175.800 -0.218 0.000 1.161 129 F CA -0.222 57.532 58.000 -0.410 0.000 1.185 129 F CB -0.289 38.351 39.000 -0.600 0.000 1.421 129 F HN 0.076 nan 8.300 nan 0.000 0.576 130 V N 2.924 122.750 119.914 -0.147 0.000 2.229 130 V HA -0.214 3.918 4.120 0.021 0.000 0.243 130 V C 2.422 178.461 176.094 -0.093 0.000 1.042 130 V CA 2.375 64.568 62.300 -0.179 0.000 1.000 130 V CB -1.076 30.488 31.823 -0.431 0.000 0.637 130 V HN 0.837 nan 8.190 nan 0.000 0.446 131 G N -0.324 108.386 108.800 -0.151 0.000 2.442 131 G HA2 -0.245 3.728 3.960 0.021 0.000 0.219 131 G HA3 -0.245 3.728 3.960 0.021 0.000 0.219 131 G C 1.725 176.727 174.900 0.170 0.000 1.141 131 G CA 0.705 45.862 45.100 0.095 0.000 0.763 131 G HN 0.430 nan 8.290 nan 0.000 0.554 132 R N -0.745 119.886 120.500 0.218 0.000 2.092 132 R HA 0.110 4.463 4.340 0.021 0.000 0.231 132 R C 2.611 179.066 176.300 0.258 0.000 1.119 132 R CA 0.905 57.178 56.100 0.287 0.000 0.970 132 R CB -0.292 30.295 30.300 0.479 0.000 0.864 132 R HN 0.303 nan 8.270 nan 0.000 0.440 133 M N 0.637 120.412 119.600 0.291 0.000 2.200 133 M HA -0.119 4.373 4.480 0.021 0.000 0.265 133 M C 1.241 177.631 176.300 0.151 0.000 1.066 133 M CA 1.433 56.867 55.300 0.222 0.000 1.127 133 M CB -0.580 32.162 32.600 0.237 0.000 1.379 133 M HN -0.016 nan 8.290 nan 0.000 0.420 134 D N 0.986 121.481 120.400 0.158 0.000 2.133 134 D HA -0.174 4.479 4.640 0.021 0.000 0.195 134 D C 1.345 177.721 176.300 0.126 0.000 0.997 134 D CA 1.349 55.443 54.000 0.156 0.000 0.840 134 D CB -0.269 40.671 40.800 0.232 0.000 0.947 134 D HN 0.291 nan 8.370 nan 0.000 0.452 135 D N -0.638 119.838 120.400 0.127 0.000 2.312 135 D HA -0.007 4.646 4.640 0.021 0.000 0.211 135 D C 1.740 178.082 176.300 0.070 0.000 0.964 135 D CA 0.160 54.218 54.000 0.096 0.000 0.877 135 D CB -0.028 40.832 40.800 0.099 0.000 0.924 135 D HN 0.260 nan 8.370 nan 0.000 0.515 136 L N 0.307 121.572 121.223 0.069 0.000 2.599 136 L HA -0.004 4.349 4.340 0.021 0.000 0.230 136 L C 0.866 177.762 176.870 0.044 0.000 1.141 136 L CA 0.428 55.294 54.840 0.044 0.000 0.877 136 L CB -0.487 41.592 42.059 0.034 0.000 1.009 136 L HN 0.047 nan 8.230 nan 0.000 0.447 137 S N -1.169 114.565 115.700 0.056 0.000 3.521 137 S HA -0.301 4.182 4.470 0.021 0.000 0.328 137 S C 0.421 175.050 174.600 0.049 0.000 1.165 137 S CA 1.493 59.724 58.200 0.051 0.000 0.941 137 S CB -2.574 60.649 63.200 0.038 0.000 0.951 137 S HN 0.742 nan 8.310 nan 0.000 0.539 138 N N 1.314 120.048 118.700 0.057 0.000 2.270 138 N HA 0.162 4.914 4.740 0.021 0.000 0.198 138 N C -0.634 174.915 175.510 0.066 0.000 1.117 138 N CA 0.154 53.237 53.050 0.056 0.000 0.845 138 N CB 0.213 38.733 38.487 0.055 0.000 0.980 138 N HN 0.543 nan 8.380 nan 0.000 0.486 139 D N -0.040 120.405 120.400 0.075 0.000 4.465 139 D HA -0.108 4.545 4.640 0.021 0.000 0.244 139 D C 0.933 177.281 176.300 0.079 0.000 1.062 139 D CA 0.489 54.535 54.000 0.078 0.000 1.227 139 D CB -0.810 40.026 40.800 0.060 0.000 0.829 139 D HN 0.443 nan 8.370 nan 0.000 0.402 140 G N 2.359 111.214 108.800 0.092 0.000 2.448 140 G HA2 -0.216 3.757 3.960 0.021 0.000 0.218 140 G HA3 -0.216 3.757 3.960 0.021 0.000 0.218 140 G C 1.429 176.339 174.900 0.018 0.000 1.135 140 G CA 1.052 46.188 45.100 0.061 0.000 0.784 140 G HN 0.458 nan 8.290 nan 0.000 0.543 141 M N 0.223 119.847 119.600 0.040 0.000 2.254 141 M HA 0.214 4.707 4.480 0.021 0.000 0.265 141 M C 2.276 178.587 176.300 0.019 0.000 1.066 141 M CA 0.864 56.179 55.300 0.026 0.000 1.123 141 M CB -0.301 32.346 32.600 0.078 0.000 1.388 141 M HN 0.207 nan 8.290 nan 0.000 0.425 142 R N -0.081 120.439 120.500 0.032 0.000 2.075 142 R HA -0.176 4.177 4.340 0.021 0.000 0.232 142 R C 2.062 178.374 176.300 0.020 0.000 1.126 142 R CA 2.004 58.120 56.100 0.027 0.000 0.963 142 R CB -0.318 30.003 30.300 0.035 0.000 0.858 142 R HN 0.573 nan 8.270 nan 0.000 0.435 143 M N -0.309 119.305 119.600 0.024 0.000 2.175 143 M HA -0.077 4.416 4.480 0.021 0.000 0.264 143 M C 1.961 178.253 176.300 -0.013 0.000 1.063 143 M CA 1.516 56.827 55.300 0.019 0.000 1.119 143 M CB -0.571 32.054 32.600 0.041 0.000 1.377 143 M HN 0.126 nan 8.290 nan 0.000 0.415 144 L N 1.174 122.377 121.223 -0.033 0.000 2.017 144 L HA 0.083 4.435 4.340 0.021 0.000 0.208 144 L C 2.465 179.302 176.870 -0.055 0.000 1.073 144 L CA 2.389 57.189 54.840 -0.066 0.000 0.745 144 L CB -1.288 40.721 42.059 -0.083 0.000 0.894 144 L HN 0.478 nan 8.230 nan 0.000 0.432 145 G N -1.369 107.415 108.800 -0.027 0.000 2.442 145 G HA2 -0.265 3.708 3.960 0.021 0.000 0.219 145 G HA3 -0.265 3.708 3.960 0.021 0.000 0.219 145 G C 1.458 176.355 174.900 -0.004 0.000 1.141 145 G CA 0.881 45.973 45.100 -0.014 0.000 0.763 145 G HN 0.540 nan 8.290 nan 0.000 0.554 146 E N -0.238 119.964 120.200 0.004 0.000 2.152 146 E HA 0.026 4.388 4.350 0.021 0.000 0.192 146 E C 2.453 179.072 176.600 0.031 0.000 0.983 146 E CA 0.252 56.667 56.400 0.025 0.000 0.818 146 E CB -0.052 29.668 29.700 0.034 0.000 0.758 146 E HN 0.498 nan 8.360 nan 0.000 0.467 147 I N 0.360 120.916 120.570 -0.023 0.000 2.233 147 I HA -0.226 3.957 4.170 0.021 0.000 0.243 147 I C 2.294 178.342 176.117 -0.115 0.000 1.093 147 I CA 0.601 61.842 61.300 -0.098 0.000 1.380 147 I CB -0.190 37.675 38.000 -0.225 0.000 1.067 147 I HN -0.014 nan 8.210 nan 0.000 0.413 148 V N 1.174 121.033 119.914 -0.092 0.000 2.282 148 V HA -0.335 3.798 4.120 0.021 0.000 0.249 148 V C 2.574 178.710 176.094 0.068 0.000 1.057 148 V CA 2.445 64.731 62.300 -0.023 0.000 1.032 148 V CB -0.643 31.164 31.823 -0.028 0.000 0.645 148 V HN 0.487 nan 8.190 nan 0.000 0.447 149 E N 0.335 120.568 120.200 0.054 0.000 2.051 149 E HA -0.219 4.144 4.350 0.021 0.000 0.192 149 E C 1.951 178.613 176.600 0.102 0.000 0.991 149 E CA 1.901 58.336 56.400 0.058 0.000 0.799 149 E CB -0.381 29.343 29.700 0.040 0.000 0.748 149 E HN 0.606 nan 8.360 nan 0.000 0.449 150 I N -0.237 120.445 120.570 0.187 0.000 2.252 150 I HA -0.246 3.937 4.170 0.021 0.000 0.245 150 I C 1.802 178.211 176.117 0.488 0.000 1.102 150 I CA 0.904 62.402 61.300 0.330 0.000 1.385 150 I CB -0.275 37.991 38.000 0.443 0.000 1.064 150 I HN 0.196 nan 8.210 nan 0.000 0.414 151 Y N 1.195 121.649 120.300 0.256 0.000 2.224 151 Y HA -0.201 4.363 4.550 0.022 0.000 0.289 151 Y C 2.494 178.469 175.900 0.124 0.000 1.146 151 Y CA 0.953 59.242 58.100 0.314 0.000 1.182 151 Y CB -0.854 37.752 38.460 0.243 0.000 0.983 151 Y HN 0.241 nan 8.280 nan 0.000 0.524 152 N N 0.206 119.022 118.700 0.194 0.000 2.120 152 N HA -0.156 4.597 4.740 0.021 0.000 0.188 152 N C 1.425 176.895 175.510 -0.067 0.000 1.024 152 N CA 1.150 54.231 53.050 0.052 0.000 0.852 152 N CB -0.540 37.965 38.487 0.030 0.000 1.003 152 N HN 0.330 nan 8.380 nan 0.000 0.424 153 N N 0.085 118.697 118.700 -0.147 0.000 2.149 153 N HA -0.132 4.621 4.740 0.021 0.000 0.188 153 N C 0.838 175.990 175.510 -0.597 0.000 1.019 153 N CA 1.096 53.897 53.050 -0.416 0.000 0.857 153 N CB -0.245 37.852 38.487 -0.650 0.000 0.997 153 N HN 0.428 nan 8.380 nan 0.000 0.426 154 Y N -1.272 118.879 120.300 -0.250 0.000 2.445 154 Y HA 0.360 4.923 4.550 0.021 0.000 0.247 154 Y C 1.426 176.994 175.900 -0.554 0.000 1.129 154 Y CA -0.214 57.572 58.100 -0.524 0.000 1.251 154 Y CB 0.039 37.853 38.460 -1.076 0.000 1.176 154 Y HN -0.025 nan 8.280 nan 0.000 0.522 155 G N 1.108 109.776 108.800 -0.219 0.000 2.356 155 G HA2 -0.340 3.633 3.960 0.021 0.000 0.296 155 G HA3 -0.340 3.633 3.960 0.021 0.000 0.296 155 G C -0.183 174.641 174.900 -0.127 0.000 1.022 155 G CA -0.167 44.861 45.100 -0.120 0.000 0.961 155 G HN 0.165 nan 8.290 nan 0.000 0.510 156 F N -0.063 119.829 119.950 -0.098 0.000 2.602 156 F HA 0.148 4.688 4.527 0.022 0.000 0.367 156 F C 1.820 177.534 175.800 -0.143 0.000 1.126 156 F CA 0.446 58.320 58.000 -0.210 0.000 1.321 156 F CB 0.539 39.216 39.000 -0.539 0.000 1.094 156 F HN 0.275 nan 8.300 nan 0.000 0.594 157 E N 0.536 120.788 120.200 0.088 0.000 2.208 157 E HA -0.083 4.280 4.350 0.021 0.000 0.193 157 E C 0.451 177.057 176.600 0.011 0.000 0.988 157 E CA 0.698 57.117 56.400 0.031 0.000 0.828 157 E CB -0.100 29.604 29.700 0.007 0.000 0.763 157 E HN 0.593 nan 8.360 nan 0.000 0.478 158 T N 2.484 117.038 114.554 -0.001 0.000 2.905 158 T HA -0.034 4.329 4.350 0.021 0.000 0.299 158 T C 0.142 174.947 174.700 0.174 0.000 1.024 158 T CA 0.642 62.759 62.100 0.028 0.000 1.151 158 T CB 0.490 69.374 68.868 0.027 0.000 0.987 158 T HN 0.041 nan 8.240 nan 0.000 0.535 159 E N 2.102 122.356 120.200 0.089 0.000 2.231 159 E HA 0.360 4.723 4.350 0.021 0.000 0.277 159 E C -0.231 176.504 176.600 0.225 0.000 0.999 159 E CA -0.618 55.876 56.400 0.158 0.000 0.827 159 E CB 1.608 31.368 29.700 0.100 0.000 1.101 159 E HN 0.515 nan 8.360 nan 0.000 0.393 160 I N 3.614 124.265 120.570 0.134 0.000 2.325 160 I HA 0.197 4.380 4.170 0.021 0.000 0.291 160 I C -0.139 175.974 176.117 -0.007 0.000 1.019 160 I CA -0.298 61.010 61.300 0.012 0.000 1.302 160 I CB 0.625 38.546 38.000 -0.131 0.000 1.401 160 I HN 0.299 nan 8.210 nan 0.000 0.485 161 I N 6.761 127.322 120.570 -0.013 0.000 2.307 161 I HA 0.317 4.500 4.170 0.021 0.000 0.287 161 I C 0.653 176.692 176.117 -0.130 0.000 1.054 161 I CA -0.437 60.799 61.300 -0.107 0.000 1.218 161 I CB 1.116 39.059 38.000 -0.095 0.000 1.398 161 I HN 0.605 nan 8.210 nan 0.000 0.475 162 A N 5.676 128.401 122.820 -0.158 0.000 2.505 162 A HA 0.566 4.899 4.320 0.021 0.000 0.271 162 A C 0.453 177.900 177.584 -0.228 0.000 1.112 162 A CA 0.140 52.066 52.037 -0.185 0.000 0.781 162 A CB -0.169 18.726 19.000 -0.174 0.000 1.059 162 A HN 0.813 nan 8.150 nan 0.000 0.508 163 A N 2.252 124.894 122.820 -0.297 0.000 2.344 163 A HA 0.795 5.127 4.320 0.021 0.000 0.307 163 A C 0.865 178.113 177.584 -0.560 0.000 1.151 163 A CA 0.130 51.899 52.037 -0.447 0.000 0.842 163 A CB 0.671 19.308 19.000 -0.604 0.000 1.350 163 A HN 2.270 nan 8.150 nan 0.000 0.459 164 S N -0.839 114.472 115.700 -0.648 0.000 3.682 164 S HA -0.113 4.370 4.470 0.021 0.000 0.354 164 S C -0.040 174.386 174.600 -0.289 0.000 1.034 164 S CA 0.426 58.362 58.200 -0.439 0.000 1.084 164 S CB -1.695 61.264 63.200 -0.403 0.000 0.903 164 S HN 0.632 nan 8.310 nan 0.000 0.470 165 I N 2.487 122.910 120.570 -0.244 0.000 2.371 165 I HA 0.323 4.506 4.170 0.021 0.000 0.290 165 I C 1.509 177.606 176.117 -0.034 0.000 1.028 165 I CA -0.029 61.173 61.300 -0.164 0.000 1.345 165 I CB 1.121 39.035 38.000 -0.142 0.000 1.407 165 I HN 0.387 nan 8.210 nan 0.000 0.501 166 R N 4.580 125.112 120.500 0.054 0.000 2.369 166 R HA 0.172 4.525 4.340 0.021 0.000 0.210 166 R C -0.286 175.975 176.300 -0.066 0.000 0.881 166 R CA 0.137 56.227 56.100 -0.017 0.000 1.031 166 R CB 0.411 30.747 30.300 0.061 0.000 1.184 166 R HN 0.825 nan 8.270 nan 0.000 0.581 167 H N -4.108 114.981 119.070 0.032 0.000 2.981 167 H HA 0.343 4.909 4.556 0.018 0.000 0.327 167 H C -2.646 172.659 175.328 -0.038 0.000 1.342 167 H CA -1.801 54.216 56.048 -0.051 0.000 1.123 167 H CB 0.656 30.338 29.762 -0.132 0.000 1.851 167 H HN -0.371 nan 8.280 nan 0.000 0.531 168 P HA -0.185 nan 4.420 nan 0.000 0.216 168 P C 1.374 178.728 177.300 0.090 0.000 1.150 168 P CA 1.644 64.784 63.100 0.066 0.000 0.843 168 P CB 0.150 31.872 31.700 0.036 0.000 0.787 169 M N -2.450 117.256 119.600 0.176 0.000 2.319 169 M HA -0.114 4.379 4.480 0.021 0.000 0.265 169 M C 1.964 178.363 176.300 0.165 0.000 1.068 169 M CA 1.575 56.954 55.300 0.133 0.000 1.118 169 M CB -1.742 30.903 32.600 0.075 0.000 1.395 169 M HN 0.202 nan 8.290 nan 0.000 0.435 170 H N -0.697 118.426 119.070 0.089 0.000 2.352 170 H HA -0.120 4.448 4.556 0.019 0.000 0.299 170 H C 2.139 177.426 175.328 -0.069 0.000 1.097 170 H CA 1.342 57.343 56.048 -0.078 0.000 1.311 170 H CB 0.295 29.870 29.762 -0.313 0.000 1.377 170 H HN 0.110 nan 8.280 nan 0.000 0.504 171 V N 0.085 120.040 119.914 0.068 0.000 2.295 171 V HA -0.221 3.911 4.120 0.021 0.000 0.246 171 V C 2.409 178.498 176.094 -0.008 0.000 1.049 171 V CA 1.443 63.742 62.300 -0.001 0.000 1.024 171 V CB -0.409 31.398 31.823 -0.026 0.000 0.648 171 V HN 0.249 nan 8.190 nan 0.000 0.447 172 V N -0.197 119.721 119.914 0.007 0.000 2.358 172 V HA -0.236 3.896 4.120 0.021 0.000 0.246 172 V C 2.421 178.516 176.094 0.001 0.000 1.047 172 V CA 1.976 64.272 62.300 -0.006 0.000 1.035 172 V CB -0.613 31.209 31.823 -0.002 0.000 0.658 172 V HN 0.578 nan 8.190 nan 0.000 0.452 173 E N 0.167 120.383 120.200 0.027 0.000 2.110 173 E HA -0.168 4.195 4.350 0.021 0.000 0.193 173 E C 2.324 178.927 176.600 0.005 0.000 0.988 173 E CA 1.241 57.657 56.400 0.027 0.000 0.804 173 E CB -0.324 29.413 29.700 0.062 0.000 0.745 173 E HN 0.594 nan 8.360 nan 0.000 0.458 174 A N 1.290 124.107 122.820 -0.005 0.000 1.902 174 A HA -0.138 4.195 4.320 0.021 0.000 0.217 174 A C 2.354 179.915 177.584 -0.039 0.000 1.181 174 A CA 1.712 53.728 52.037 -0.036 0.000 0.623 174 A CB -0.615 18.349 19.000 -0.061 0.000 0.818 174 A HN 0.307 nan 8.150 nan 0.000 0.443 175 A N -0.442 122.355 122.820 -0.038 0.000 1.898 175 A HA 0.010 4.343 4.320 0.021 0.000 0.216 175 A C 2.152 179.715 177.584 -0.035 0.000 1.181 175 A CA 1.378 53.388 52.037 -0.044 0.000 0.620 175 A CB -0.564 18.405 19.000 -0.052 0.000 0.819 175 A HN 0.458 nan 8.150 nan 0.000 0.442 176 L N -0.444 120.763 121.223 -0.027 0.000 2.131 176 L HA -0.187 4.166 4.340 0.021 0.000 0.210 176 L C 2.770 179.629 176.870 -0.018 0.000 1.092 176 L CA 1.733 56.560 54.840 -0.021 0.000 0.759 176 L CB -0.395 41.656 42.059 -0.014 0.000 0.903 176 L HN 0.708 nan 8.230 nan 0.000 0.435 177 M N -1.848 117.742 119.600 -0.017 0.000 2.556 177 M HA 0.311 4.804 4.480 0.021 0.000 0.245 177 M C 1.118 177.407 176.300 -0.017 0.000 1.128 177 M CA 0.978 56.269 55.300 -0.015 0.000 1.069 177 M CB 0.087 32.678 32.600 -0.015 0.000 1.469 177 M HN 0.087 nan 8.290 nan 0.000 0.494 178 G N 2.249 111.036 108.800 -0.022 0.000 2.212 178 G HA2 -0.181 3.791 3.960 0.021 0.000 0.255 178 G HA3 -0.181 3.791 3.960 0.021 0.000 0.255 178 G C -0.059 174.830 174.900 -0.019 0.000 1.062 178 G CA 0.056 45.145 45.100 -0.019 0.000 0.815 178 G HN 0.893 nan 8.290 nan 0.000 0.497 179 V N -2.644 117.249 119.914 -0.035 0.000 2.999 179 V HA 0.346 4.479 4.120 0.021 0.000 0.307 179 V C 1.369 177.439 176.094 -0.040 0.000 1.084 179 V CA 0.637 62.910 62.300 -0.046 0.000 1.155 179 V CB 0.812 32.590 31.823 -0.075 0.000 0.975 179 V HN 0.175 nan 8.190 nan 0.000 0.490 180 D N 1.896 122.278 120.400 -0.029 0.000 2.123 180 D HA 0.157 4.810 4.640 0.021 0.000 0.200 180 D C 0.608 176.863 176.300 -0.075 0.000 0.976 180 D CA 1.692 55.684 54.000 -0.014 0.000 0.831 180 D CB 0.225 41.046 40.800 0.035 0.000 0.974 180 D HN 0.612 nan 8.370 nan 0.000 0.469 181 I N 0.464 120.951 120.570 -0.138 0.000 2.722 181 I HA 0.224 4.407 4.170 0.021 0.000 0.295 181 I C -1.063 174.897 176.117 -0.260 0.000 1.161 181 I CA -0.890 60.234 61.300 -0.294 0.000 1.032 181 I CB 3.230 40.919 38.000 -0.519 0.000 1.244 181 I HN -0.383 nan 8.210 nan 0.000 0.421 182 V N 3.122 122.885 119.914 -0.252 0.000 2.487 182 V HA 0.428 4.561 4.120 0.021 0.000 0.298 182 V C -0.062 175.935 176.094 -0.161 0.000 1.028 182 V CA -0.515 61.675 62.300 -0.184 0.000 0.860 182 V CB 1.824 33.574 31.823 -0.122 0.000 0.991 182 V HN 0.805 nan 8.190 nan 0.000 0.427 183 T N 7.187 121.665 114.554 -0.127 0.000 2.794 183 T HA 0.789 5.152 4.350 0.021 0.000 0.280 183 T C -0.605 174.071 174.700 -0.040 0.000 0.987 183 T CA -0.500 61.589 62.100 -0.018 0.000 0.993 183 T CB 0.585 69.480 68.868 0.045 0.000 0.939 183 T HN 0.796 nan 8.240 nan 0.000 0.449 184 M N 3.918 123.526 119.600 0.014 0.000 2.520 184 M HA 0.653 5.146 4.480 0.021 0.000 0.283 184 M C -3.194 173.140 176.300 0.057 0.000 1.237 184 M CA -2.321 52.983 55.300 0.006 0.000 0.885 184 M CB 1.831 34.429 32.600 -0.003 0.000 1.727 184 M HN 0.209 nan 8.290 nan 0.000 0.468 185 P HA 0.142 nan 4.420 nan 0.000 0.272 185 P C -0.014 177.387 177.300 0.169 0.000 1.223 185 P CA -0.214 62.954 63.100 0.114 0.000 0.784 185 P CB 0.332 32.087 31.700 0.091 0.000 0.923 186 F N 3.092 123.087 119.950 0.076 0.000 2.126 186 F HA -0.252 4.286 4.527 0.018 0.000 0.299 186 F C 2.147 178.021 175.800 0.123 0.000 1.096 186 F CA 2.174 60.244 58.000 0.117 0.000 1.255 186 F CB -0.821 38.242 39.000 0.104 0.000 0.997 186 F HN 0.346 nan 8.300 nan 0.000 0.479 187 A N -0.276 122.661 122.820 0.196 0.000 1.917 187 A HA -0.193 4.139 4.320 0.021 0.000 0.219 187 A C 2.290 179.875 177.584 0.001 0.000 1.182 187 A CA 2.245 54.335 52.037 0.088 0.000 0.633 187 A CB -1.407 17.663 19.000 0.116 0.000 0.819 187 A HN 0.285 nan 8.150 nan 0.000 0.448 188 V N -0.585 119.337 119.914 0.014 0.000 2.453 188 V HA -0.186 3.946 4.120 0.021 0.000 0.247 188 V C 2.426 178.495 176.094 -0.042 0.000 1.048 188 V CA 1.673 63.972 62.300 -0.003 0.000 1.049 188 V CB -0.804 31.025 31.823 0.009 0.000 0.672 188 V HN 0.553 nan 8.190 nan 0.000 0.457 189 L N 0.548 121.728 121.223 -0.070 0.000 2.012 189 L HA -0.207 4.146 4.340 0.021 0.000 0.210 189 L C 2.453 179.270 176.870 -0.090 0.000 1.073 189 L CA 2.022 56.806 54.840 -0.095 0.000 0.748 189 L CB -0.762 41.255 42.059 -0.069 0.000 0.891 189 L HN 0.373 nan 8.230 nan 0.000 0.431 190 E N -0.633 119.437 120.200 -0.217 0.000 2.097 190 E HA -0.286 4.077 4.350 0.021 0.000 0.196 190 E C 2.173 178.780 176.600 0.013 0.000 1.000 190 E CA 1.546 57.863 56.400 -0.138 0.000 0.804 190 E CB -0.151 29.421 29.700 -0.214 0.000 0.740 190 E HN 0.512 nan 8.360 nan 0.000 0.454 191 K N 0.528 120.919 120.400 -0.016 0.000 2.103 191 K HA -0.141 4.192 4.320 0.021 0.000 0.207 191 K C 2.193 178.792 176.600 -0.001 0.000 1.048 191 K CA 0.957 57.244 56.287 0.000 0.000 0.930 191 K CB -0.184 32.314 32.500 -0.003 0.000 0.716 191 K HN 0.148 nan 8.250 nan 0.000 0.444 192 L N -0.240 120.956 121.223 -0.045 0.000 2.187 192 L HA -0.164 4.189 4.340 0.021 0.000 0.213 192 L C 2.019 178.783 176.870 -0.177 0.000 1.100 192 L CA 1.024 55.786 54.840 -0.129 0.000 0.765 192 L CB -0.468 41.456 42.059 -0.226 0.000 0.904 192 L HN 0.086 nan 8.230 nan 0.000 0.437 193 F N 0.123 119.960 119.950 -0.189 0.000 2.293 193 F HA -0.060 4.479 4.527 0.020 0.000 0.300 193 F C 1.509 177.245 175.800 -0.107 0.000 1.086 193 F CA 0.951 58.833 58.000 -0.198 0.000 1.375 193 F CB -0.103 38.723 39.000 -0.290 0.000 1.045 193 F HN -0.086 nan 8.300 nan 0.000 0.516 194 K N 0.191 120.650 120.400 0.099 0.000 2.143 194 K HA 0.264 4.596 4.320 0.021 0.000 0.272 194 K C -0.757 175.906 176.600 0.104 0.000 1.001 194 K CA -0.315 56.018 56.287 0.077 0.000 0.915 194 K CB 1.312 33.832 32.500 0.034 0.000 1.047 194 K HN 0.042 nan 8.250 nan 0.000 0.458 195 H N 2.772 121.839 119.070 -0.004 0.000 3.086 195 H HA 0.106 4.675 4.556 0.022 0.000 0.353 195 H C -2.228 173.097 175.328 -0.005 0.000 1.134 195 H CA -1.505 54.537 56.048 -0.011 0.000 1.248 195 H CB 2.397 32.147 29.762 -0.019 0.000 1.878 195 H HN 0.280 nan 8.280 nan 0.000 0.527 196 P HA -0.135 nan 4.420 nan 0.000 0.218 196 P C 1.621 178.976 177.300 0.092 0.000 1.148 196 P CA 1.098 64.163 63.100 -0.059 0.000 0.822 196 P CB 0.330 31.945 31.700 -0.142 0.000 0.784 197 M N -1.314 118.485 119.600 0.331 0.000 2.254 197 M HA -0.038 4.455 4.480 0.021 0.000 0.265 197 M C 1.864 178.245 176.300 0.135 0.000 1.066 197 M CA 1.471 56.916 55.300 0.241 0.000 1.123 197 M CB -1.904 30.842 32.600 0.244 0.000 1.388 197 M HN -0.043 nan 8.290 nan 0.000 0.425 198 T N 0.993 115.638 114.554 0.153 0.000 2.746 198 T HA -0.131 4.232 4.350 0.021 0.000 0.267 198 T C 1.281 176.019 174.700 0.063 0.000 1.039 198 T CA 1.534 63.678 62.100 0.073 0.000 1.142 198 T CB -0.232 68.680 68.868 0.073 0.000 0.866 198 T HN 0.305 nan 8.240 nan 0.000 0.444 199 D N 1.197 121.638 120.400 0.070 0.000 2.144 199 D HA 0.007 4.660 4.640 0.021 0.000 0.200 199 D C 2.131 178.464 176.300 0.055 0.000 0.978 199 D CA 0.656 54.689 54.000 0.054 0.000 0.833 199 D CB -0.473 40.351 40.800 0.039 0.000 0.961 199 D HN 0.313 nan 8.370 nan 0.000 0.470 200 L N 0.695 121.950 121.223 0.054 0.000 2.017 200 L HA -0.053 4.300 4.340 0.021 0.000 0.208 200 L C 2.636 179.539 176.870 0.056 0.000 1.073 200 L CA 1.468 56.338 54.840 0.050 0.000 0.745 200 L CB -0.834 41.253 42.059 0.046 0.000 0.894 200 L HN 0.088 nan 8.230 nan 0.000 0.432 201 G N 0.292 109.121 108.800 0.048 0.000 2.469 201 G HA2 -0.265 3.708 3.960 0.021 0.000 0.219 201 G HA3 -0.265 3.708 3.960 0.021 0.000 0.219 201 G C 1.603 176.539 174.900 0.059 0.000 1.150 201 G CA 0.949 46.069 45.100 0.034 0.000 0.763 201 G HN 0.294 nan 8.290 nan 0.000 0.561 202 I N 0.449 121.065 120.570 0.076 0.000 2.315 202 I HA -0.119 4.064 4.170 0.021 0.000 0.248 202 I C 2.767 179.019 176.117 0.225 0.000 1.117 202 I CA 1.200 62.588 61.300 0.146 0.000 1.404 202 I CB -0.140 37.930 38.000 0.117 0.000 1.071 202 I HN 0.259 nan 8.210 nan 0.000 0.419 203 E N -0.161 120.120 120.200 0.135 0.000 2.150 203 E HA -0.168 4.195 4.350 0.021 0.000 0.193 203 E C 1.821 178.495 176.600 0.123 0.000 0.985 203 E CA 0.372 56.836 56.400 0.106 0.000 0.814 203 E CB -0.090 29.646 29.700 0.061 0.000 0.752 203 E HN 0.079 nan 8.360 nan 0.000 0.466 204 R N -0.263 120.313 120.500 0.127 0.000 2.808 204 R HA -0.073 4.280 4.340 0.021 0.000 0.215 204 R C 0.266 176.697 176.300 0.218 0.000 1.569 204 R CA 0.614 56.788 56.100 0.123 0.000 1.396 204 R CB -1.402 28.948 30.300 0.082 0.000 1.048 204 R HN 0.352 nan 8.270 nan 0.000 0.501 205 F N -2.453 117.501 119.950 0.006 0.000 1.781 205 F HA 0.279 4.818 4.527 0.021 0.000 0.267 205 F C 1.495 177.298 175.800 0.006 0.000 1.142 205 F CA 0.174 58.178 58.000 0.006 0.000 1.284 205 F CB -0.376 38.628 39.000 0.007 0.000 1.728 205 F HN 0.051 nan 8.300 nan 0.000 0.437 206 M N 1.489 120.971 119.600 -0.198 0.000 2.065 206 M HA -0.121 4.372 4.480 0.021 0.000 0.259 206 M C 2.277 178.493 176.300 -0.139 0.000 1.069 206 M CA 2.664 57.820 55.300 -0.240 0.000 1.110 206 M CB -1.140 31.408 32.600 -0.086 0.000 1.328 206 M HN 0.442 nan 8.290 nan 0.000 0.405 207 E N 0.894 121.063 120.200 -0.053 0.000 2.267 207 E HA -0.134 4.229 4.350 0.021 0.000 0.197 207 E C 0.605 177.182 176.600 -0.038 0.000 0.998 207 E CA 1.471 57.853 56.400 -0.031 0.000 0.830 207 E CB -1.016 nan 29.700 nan 0.000 0.751 207 E HN 0.550 nan 8.360 nan 0.000 0.491 208 D N 0.000 120.370 120.400 -0.051 0.000 6.856 208 D HA 0.000 4.653 4.640 0.021 0.000 0.175 208 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 208 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683